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 22:15:38 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_6_anion Parameter: 2 <- "HELIX_6_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 0. ydir 1. zdir 0. phi -90.0 ROTATION MATRIX 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 AXIS OF ROTATION IS 0.000000 -1.000000 0.000000 ANGLE IS 90.00 SELECTED COORDINATES ROTATED IN THE MAIN SET. CHARMM> coor trans zdir 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_6_ANION" VOPEN> Attempting to open::../coor/helix_6_anion.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_6_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_6_ANION" VOPEN> Attempting to open::../coor/helix_6_anion.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_6_anion.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> ! write out the protein structure file (psf) CHARMM> CHARMM> open unit 1 name ../lib/@2.psf write formatted Parameter: 2 -> "HELIX_6_ANION" VOPEN> Attempting to open::../lib/helix_6_anion.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_6_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_6_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_6_anion.xplor.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_6_anion.xplor.psf CHARMM> write psf xplor card unit 1 RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB RDTITL> * CHARMM> CHARMM> CHARMM> !stop CHARMM> CHARMM> CHARMM> eef1 setup membrane slvt water slv2 chex nsmth 10 width 23.0 temp 298.15 - CHARMM> unit 93 name @1/solvpar.inp aemp 0.85- CHARMM> gouy anfr 0.10 area 70. conc 0.03 offset 3.0 valence 1 Parameter: 1 -> "../LIB" WARNING FROM DECODF - COULD NOT CONVERT STRING 0.85GOUY ZERO WILL BE RETURNED. VOPEN> Attempting to open::../lib/solvpar.inp:: OPNLGU> Unit 93 opened for READONLY access to ../lib/solvpar.inp **** Warning **** The following extraneous characters were found while command processing in EEF1 ANFR 0.10 AREA 70. CONC 0.03 OFFSET 3.0 VALENCE 1 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 -1150.41760 0.00000 3.08539 0.00000 MINI INTERN> 8.65431 34.87031 0.00000 17.49368 3.51382 MINI EXTERN> -180.62396 -818.72724 0.00000 -215.59852 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -1168.43002 18.01242 2.34238 0.04783 MINI INTERN> 5.71285 31.65986 0.00000 11.30161 3.98946 MINI EXTERN> -176.09744 -830.63397 0.00000 -214.36239 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -1171.97807 3.54806 0.91533 0.01668 MINI INTERN> 4.44199 30.62255 0.00000 10.32597 4.76780 MINI EXTERN> -171.35754 -837.14984 0.00000 -213.62900 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -1173.74976 1.77169 0.43111 0.00969 MINI INTERN> 4.29097 30.47060 0.00000 10.20414 4.09559 MINI EXTERN> -175.80798 -832.66770 0.00000 -214.33538 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -1174.07671 0.32695 0.26834 0.00563 MINI INTERN> 4.19981 30.37364 0.00000 10.15605 4.29339 MINI EXTERN> -174.68887 -834.13608 0.00000 -214.27465 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -1174.61090 0.53419 0.47727 0.00909 MINI INTERN> 4.30433 30.30474 0.00000 10.07008 4.33610 MINI EXTERN> -175.51411 -833.49501 0.00000 -214.61703 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -1174.94139 0.33049 0.25658 0.00528 MINI INTERN> 4.35803 30.38750 0.00000 10.15729 4.30254 MINI EXTERN> -175.37401 -834.04228 0.00000 -214.73046 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -1176.39836 1.45697 0.40132 0.00853 MINI INTERN> 4.39344 30.17817 0.00000 10.57768 4.64157 MINI EXTERN> -171.74962 -838.84165 0.00000 -215.59795 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS General group nonbond list generation found: 2126 GROUP PAIRS WERE FOUND FOR GROUP LIST 4202 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 80 -1176.84503 0.44667 0.25961 0.00496 MINI INTERN> 4.36680 30.30177 0.00000 10.63643 4.33837 MINI EXTERN> -173.45371 -837.12452 0.00000 -215.91017 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -1177.01474 0.16971 0.22340 0.00480 MINI INTERN> 4.31870 30.24912 0.00000 10.56461 4.20612 MINI EXTERN> -174.20540 -836.09603 0.00000 -216.05187 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -1177.31356 0.29883 0.43593 0.00775 MINI INTERN> 4.31972 30.10512 0.00000 10.56433 4.28303 MINI EXTERN> -174.46074 -835.87227 0.00000 -216.25276 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 110 -1177.43621 0.12264 0.26067 0.00450 MINI INTERN> 4.29885 30.16963 0.00000 10.71930 4.34931 MINI EXTERN> -173.35932 -837.46138 0.00000 -216.15259 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 120 -1177.68821 0.25200 0.20174 0.00436 MINI INTERN> 4.31610 30.13420 0.00000 11.13929 4.41139 MINI EXTERN> -172.15264 -839.26944 0.00000 -216.26711 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 130 -1178.00814 0.31993 0.21529 0.00422 MINI INTERN> 4.28737 30.28182 0.00000 11.40008 4.30819 MINI EXTERN> -172.62466 -839.02474 0.00000 -216.63620 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 140 -1178.10682 0.09868 0.10658 0.00245 MINI INTERN> 4.32307 30.21333 0.00000 11.29393 4.38178 MINI EXTERN> -173.07895 -838.51760 0.00000 -216.72238 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 150 -1178.18420 0.07738 0.11371 0.00238 MINI INTERN> 4.32395 30.20531 0.00000 11.20403 4.42645 MINI EXTERN> -172.93352 -838.69291 0.00000 -216.71752 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 160 -1178.23111 0.04691 0.10709 0.00230 MINI INTERN> 4.27102 30.15507 0.00000 11.19549 4.45190 MINI EXTERN> -172.39904 -839.27056 0.00000 -216.63499 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 170 -1178.28989 0.05878 0.23591 0.00372 MINI INTERN> 4.26352 30.13748 0.00000 11.32015 4.42042 MINI EXTERN> -172.66465 -839.05686 0.00000 -216.70996 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 180 -1178.37493 0.08504 0.10040 0.00216 MINI INTERN> 4.29150 30.07086 0.00000 11.47052 4.41047 MINI EXTERN> -172.67222 -839.18363 0.00000 -216.76243 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 190 -1178.61317 0.23823 0.31520 0.00581 MINI INTERN> 4.35965 29.94222 0.00000 12.01055 4.51781 MINI EXTERN> -171.39437 -841.36360 0.00000 -216.68543 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -1178.75063 0.13746 0.16856 0.00338 MINI INTERN> 4.25363 29.89119 0.00000 11.84666 4.52306 MINI EXTERN> -171.46259 -841.14527 0.00000 -216.65729 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 210 -1178.81373 0.06310 0.05626 0.00118 MINI INTERN> 4.23969 29.96658 0.00000 11.73371 4.49103 MINI EXTERN> -171.60648 -840.94641 0.00000 -216.69185 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 220 -1178.86868 0.05495 0.09812 0.00190 MINI INTERN> 4.26223 30.10086 0.00000 11.50505 4.48668 MINI EXTERN> -171.94273 -840.49074 0.00000 -216.79003 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 230 -1178.90581 0.03713 0.08933 0.00184 MINI INTERN> 4.22704 30.00971 0.00000 11.50765 4.47690 MINI EXTERN> -171.36786 -841.00420 0.00000 -216.75506 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS General group nonbond list generation found: 2133 GROUP PAIRS WERE FOUND FOR GROUP LIST 4195 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 240 -1179.01402 0.10820 0.30723 0.00495 MINI INTERN> 4.26110 29.88487 0.00000 11.65362 4.45581 MINI EXTERN> -171.05436 -841.33727 0.00000 -216.87780 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 250 -1179.10989 0.09588 0.06472 0.00173 MINI INTERN> 4.24722 29.79963 0.00000 11.78491 4.45678 MINI EXTERN> -171.46250 -841.01289 0.00000 -216.92305 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 260 -1179.14527 0.03537 0.03665 0.00100 MINI INTERN> 4.22515 29.75745 0.00000 11.91119 4.50042 MINI EXTERN> -171.17935 -841.45742 0.00000 -216.90270 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 270 -1179.18330 0.03804 0.07536 0.00162 MINI INTERN> 4.24317 29.74948 0.00000 11.98516 4.49512 MINI EXTERN> -171.23106 -841.51269 0.00000 -216.91249 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 280 -1179.22455 0.04125 0.09664 0.00262 MINI INTERN> 4.23955 29.76008 0.00000 12.04695 4.49437 MINI EXTERN> -171.24387 -841.59123 0.00000 -216.93041 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 290 -1179.30535 0.08080 0.14343 0.00253 MINI INTERN> 4.26150 29.75855 0.00000 11.99112 4.51146 MINI EXTERN> -171.27203 -841.55935 0.00000 -216.99660 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -1179.35373 0.04838 0.13075 0.00245 MINI INTERN> 4.24515 29.64862 0.00000 11.93147 4.49728 MINI EXTERN> -171.29076 -841.35553 0.00000 -217.02996 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 -1179.35373 0.04838 0.13075 0.00221 ABNR INTERN> 4.24515 29.64862 0.00000 11.93147 4.49728 ABNR EXTERN> -171.29076 -841.35553 0.00000 -217.02996 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> open write unit 2 card name ../coor/@2min.crd Parameter: 2 -> "HELIX_6_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_6_anionmin.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_6_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_6_ANION" VOPEN> Attempting to open::../coor/helix_6_anionmin.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_6_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_6_ANION" VOPEN> Attempting to open::../rst/helix_6_anion.rst:: OPNLGU> Unit 31 opened for WRITE access to ../rst/helix_6_anion.rst CHARMM> open write unit 32 file name ../dcd/@2.dcd Parameter: 2 -> "HELIX_6_ANION" VOPEN> Attempting to open::../dcd/helix_6_anion.dcd:: OPNLGU> Unit 32 opened for WRITE access to ../dcd/helix_6_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 2133 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 : 2.45667916E-02 -1.36533822E-02 -0.16388460 VELOCITY : 2.73643709E-03 -1.19784001E-02 1.75130898E-02 ANGULAR MOMENTUM : -1079.2379 -396.48500 41.463033 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 -945.51958 233.83464 -1179.35422 283.20323 DYNA PROP> 0.13516 -945.50703 233.87222 0.01256 33.39629 DYNA INTERN> 4.24515 29.64862 0.00000 11.93147 4.49728 DYNA EXTERN> -171.29076 -841.35553 0.00000 -217.03045 0.00000 DYNA PRESS> 0.00000 -22.26419 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 -942.19642 112.28712 -1054.48354 135.99386 DYNA PROP> 14.74970 -940.99135 115.54708 1.20507 477.68441 DYNA INTERN> 40.15442 73.66760 0.00000 26.01932 18.31140 DYNA EXTERN> -163.25078 -826.80364 0.00000 -222.58187 0.00000 DYNA PRESS> 0.00000 -318.45627 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 -942.25629 116.67736 -1058.93365 141.31100 DYNA PROP> 14.60045 -941.01323 119.96368 1.24306 156.66044 DYNA INTERN> 42.91911 61.50948 0.00000 22.25494 19.84657 DYNA EXTERN> -156.24471 -827.28479 0.00000 -221.93425 0.00000 DYNA PRESS> 0.00000 -104.44029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.79227 OLD TEMPERATURE - 141.3110 NEW TEMPERATURE - 453.9230 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.20998483 VELOCITY : 1.08976189E-14 1.57053970E-14 -1.97852214E-02 ANGULAR MOMENTUM : 120.92381 -40.087217 -3.55654038E-11 KINETIC ENERGY : 0.68840599 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.84032 374.09333 -1058.93365 453.07419 DYNA PROP> 14.60045 -683.71012 377.49970 1.13020 195.93670 DYNA INTERN> 42.91911 61.50948 0.00000 22.25494 19.84657 DYNA EXTERN> -156.24471 -827.28479 0.00000 -221.93425 0.00000 DYNA PRESS> 0.00000 -130.62447 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 -679.92810 233.96900 -913.89711 283.36596 DYNA PROP> 22.36699 -678.53250 241.90285 1.39560 399.85162 DYNA INTERN> 88.36397 112.52664 0.00000 48.83162 31.94860 DYNA EXTERN> -154.68239 -819.28493 0.00000 -221.60061 0.00000 DYNA PRESS> 0.00000 -266.56775 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 -680.10256 221.84783 -901.95039 268.68570 DYNA PROP> 21.83720 -678.64613 229.61916 1.45643 235.21509 DYNA INTERN> 80.44632 121.77548 0.00000 43.91447 35.81781 DYNA EXTERN> -144.88358 -813.70900 0.00000 -225.31189 0.00000 DYNA PRESS> 0.00000 -156.81006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -680.10256 221.84783 -901.95039 268.68570 DYNA PROP> 21.83720 -681.26342 229.61916 -1.16086 235.21509 DYNA INTERN> 80.44632 121.77548 0.00000 43.91447 35.81781 DYNA EXTERN> -144.88358 -813.70900 0.00000 -225.31189 0.00000 DYNA PRESS> 0.00000 -156.81006 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 -679.88767 222.02828 -901.91595 268.90424 DYNA PROP> 21.75085 -678.47894 229.81611 1.40874 -150.13576 DYNA INTERN> 79.34796 120.10039 0.00000 34.91607 41.16135 DYNA EXTERN> -132.68015 -818.51075 0.00000 -226.25083 0.00000 DYNA PRESS> 0.00000 100.09051 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 -680.89436 252.49215 -933.38650 305.79983 DYNA PROP> 20.73518 -678.45605 259.34165 2.43831 233.13299 DYNA INTERN> 75.98872 108.59435 0.00000 40.94203 29.20865 DYNA EXTERN> -141.06794 -820.80581 0.00000 -226.24650 0.00000 DYNA PRESS> 0.00000 -155.42200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -680.89436 252.49215 -933.38650 305.79983 DYNA PROP> 20.73518 -677.94231 259.34165 2.95204 233.13299 DYNA INTERN> 75.98872 108.59435 0.00000 40.94203 29.20865 DYNA EXTERN> -141.06794 -820.80581 0.00000 -226.24650 0.00000 DYNA PRESS> 0.00000 -155.42200 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 -680.74964 244.52293 -925.27257 296.14810 DYNA PROP> 20.95068 -678.35851 251.72297 2.39113 260.61565 DYNA INTERN> 69.81220 129.81905 0.00000 35.50395 44.66108 DYNA EXTERN> -153.43207 -825.10157 0.00000 -226.53520 0.00000 DYNA PRESS> 0.00000 -173.74376 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 -680.99685 254.05326 -935.05011 307.69053 DYNA PROP> 20.47427 -678.38708 260.91840 2.60978 137.35811 DYNA INTERN> 74.82141 116.30423 0.00000 36.43263 28.71513 DYNA EXTERN> -145.70668 -818.29344 0.00000 -227.32338 0.00000 DYNA PRESS> 0.00000 -91.57207 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> 800 1.60000 -680.99685 254.05326 -935.05011 307.69053 DYNA PROP> 20.47427 -676.83942 260.91840 4.15743 137.35811 DYNA INTERN> 74.82141 116.30423 0.00000 36.43263 28.71513 DYNA EXTERN> -145.70668 -818.29344 0.00000 -227.32338 0.00000 DYNA PRESS> 0.00000 -91.57207 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 -680.97357 254.04827 -935.02184 307.68449 DYNA PROP> 20.82646 -678.47000 261.25827 2.50357 261.90566 DYNA INTERN> 76.14532 111.54015 0.00000 34.05602 32.44801 DYNA EXTERN> -141.05400 -821.24065 0.00000 -226.91670 0.00000 DYNA PRESS> 0.00000 -174.60378 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 -680.51830 252.64956 -933.16786 305.99047 DYNA PROP> 21.40998 -678.39165 260.20740 2.12665 253.96333 DYNA INTERN> 80.49575 117.86451 0.00000 40.41440 30.41224 DYNA EXTERN> -151.55406 -822.42531 0.00000 -228.37540 0.00000 DYNA PRESS> 0.00000 -169.30889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -733.07647 220.44940 -953.52588 266.99202 AVER PROP> 19.58803 -730.95833 226.81522 2.11814 232.23274 AVER INTERN> 68.77540 105.71429 0.00000 36.13662 30.96443 AVER EXTERN> -149.30513 -821.47914 0.00000 -224.33234 0.00000 AVER PRESS> 0.00000 -154.82182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2.00000 104.51426 52.59865 54.31017 63.70360 FLUC PROP> 2.74113 105.01559 53.99688 0.80047 219.41929 FLUC INTERN> 16.00668 19.25652 0.00000 8.78730 7.28995 FLUC EXTERN> 8.82883 6.16303 0.00000 2.89844 0.00000 FLUC PRESS> 0.00000 146.27953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 0.25201797 0.25201797 E AT STEP 0 : -857.09332 -857.09332 CORR. COEFFICIENT : 0.69276655 0.69276655 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -680.51830 252.64956 -933.16786 305.99047 DYNA PROP> 21.40998 -675.79692 260.20740 4.72138 253.96333 DYNA INTERN> 80.49575 117.86451 0.00000 40.41440 30.41224 DYNA EXTERN> -151.55406 -822.42531 0.00000 -228.37540 0.00000 DYNA PRESS> 0.00000 -169.30889 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 -681.71374 260.59134 -942.30508 315.60897 DYNA PROP> 20.34913 -678.47747 266.93933 3.23627 516.79688 DYNA INTERN> 65.90983 124.00274 0.00000 36.36582 33.46232 DYNA EXTERN> -156.02159 -813.86899 0.00000 -232.15522 0.00000 DYNA PRESS> 0.00000 -344.53125 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 -680.58997 243.38914 -923.97911 294.77494 DYNA PROP> 20.83518 -678.62354 250.66938 1.96643 63.69217 DYNA INTERN> 79.14223 112.86991 0.00000 41.11566 34.60552 DYNA EXTERN> -143.45477 -816.10174 0.00000 -232.15592 0.00000 DYNA PRESS> 0.00000 -42.46145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99176 OLD TEMPERATURE - 294.7749 NEW TEMPERATURE - 289.9385 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.2718685 VELOCITY : 1.74189173E-14 -1.37614460E-15 -4.53904682E-02 ANGULAR MOMENTUM : 86.228700 -252.65194 -3.07615383E-11 KINETIC ENERGY : 3.6231986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -688.25876 235.72035 -923.97911 285.48707 DYNA PROP> 20.83518 -685.83223 242.99940 2.42652 63.21219 DYNA INTERN> 79.14223 112.86991 0.00000 41.11566 34.60552 DYNA EXTERN> -143.45477 -816.10174 0.00000 -232.15592 0.00000 DYNA PRESS> 0.00000 -42.14146 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 -689.09591 255.14007 -944.23597 309.00679 DYNA PROP> 19.78267 -686.27482 261.46215 2.82109 808.57159 DYNA INTERN> 79.23789 98.53196 0.00000 42.42487 29.06588 DYNA EXTERN> -151.42864 -806.86192 0.00000 -235.20602 0.00000 DYNA PRESS> 0.00000 -539.04773 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 -688.73527 237.30863 -926.04390 287.41068 DYNA PROP> 20.33830 -686.23822 243.96083 2.49704 432.46407 DYNA INTERN> 70.69780 112.63225 0.00000 49.98333 28.14642 DYNA EXTERN> -142.07102 -812.50874 0.00000 -232.92395 0.00000 DYNA PRESS> 0.00000 -288.30938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03769 OLD TEMPERATURE - 287.4107 NEW TEMPERATURE - 309.4844 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.2918159 VELOCITY : 4.84169563E-15 -6.36481081E-15 -5.31474519E-03 ANGULAR MOMENTUM : -48.688181 -100.50333 -5.37754960E-12 KINETIC ENERGY : 4.96738365E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -670.56824 255.47566 -926.04390 309.41324 DYNA PROP> 20.33830 -668.35572 262.13591 2.21252 435.08268 DYNA INTERN> 70.69780 112.63225 0.00000 49.98333 28.14642 DYNA EXTERN> -142.07102 -812.50874 0.00000 -232.92395 0.00000 DYNA PRESS> 0.00000 -290.05512 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 -669.63287 244.00550 -913.63837 295.52143 DYNA PROP> 20.66625 -667.68571 251.28561 1.94715 -42.45248 DYNA INTERN> 80.36886 130.19636 0.00000 31.99061 30.15804 DYNA EXTERN> -149.84125 -805.25002 0.00000 -231.26097 0.00000 DYNA PRESS> 0.00000 28.30165 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 -669.05635 242.87869 -911.93504 294.15672 DYNA PROP> 21.93471 -667.61524 250.79156 1.44111 183.77772 DYNA INTERN> 87.61210 116.05344 0.00000 37.11828 34.02249 DYNA EXTERN> -134.41838 -820.95463 0.00000 -231.36834 0.00000 DYNA PRESS> 0.00000 -122.51848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98729 OLD TEMPERATURE - 294.1567 NEW TEMPERATURE - 286.7277 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.3051778 VELOCITY : -4.94763061E-15 1.86112225E-15 -3.67020503E-03 ANGULAR MOMENTUM : -83.256127 -41.174635 7.88459934E-11 KINETIC ENERGY : 2.36888218E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -675.22047 236.71458 -911.93504 286.69120 DYNA PROP> 21.93471 -672.57805 244.62544 2.64241 182.91059 DYNA INTERN> 87.61210 116.05344 0.00000 37.11828 34.02249 DYNA EXTERN> -134.41838 -820.95463 0.00000 -231.36834 0.00000 DYNA PRESS> 0.00000 -121.94039 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 -676.69271 254.41761 -931.11032 308.13180 DYNA PROP> 20.48387 -673.80217 261.19736 2.89054 580.08879 DYNA INTERN> 75.45674 113.38364 0.00000 40.37348 37.25045 DYNA EXTERN> -144.15488 -819.31382 0.00000 -234.10593 0.00000 DYNA PRESS> 0.00000 -386.72586 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 -676.38653 257.07890 -933.46544 311.35497 DYNA PROP> 20.94390 -673.78357 263.88430 2.60296 382.89394 DYNA INTERN> 81.81134 109.19488 0.00000 36.47904 39.71415 DYNA EXTERN> -144.97014 -823.99437 0.00000 -231.70034 0.00000 DYNA PRESS> 0.00000 -255.26262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98469 OLD TEMPERATURE - 311.3550 NEW TEMPERATURE - 301.8949 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.3225643 VELOCITY : 2.12299250E-15 -5.50843152E-15 -4.30767247E-03 ANGULAR MOMENTUM : -113.11319 -19.919902 1.06929663E-10 KINETIC ENERGY : 3.26323356E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.24014 249.22530 -933.46544 301.84326 DYNA PROP> 20.94390 -681.96659 256.02701 2.27354 381.67601 DYNA INTERN> 81.81134 109.19488 0.00000 36.47904 39.71415 DYNA EXTERN> -144.97014 -823.99437 0.00000 -231.70034 0.00000 DYNA PRESS> 0.00000 -254.45067 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 -684.44383 245.08469 -929.52852 296.82847 DYNA PROP> 20.76475 -681.91141 251.93462 2.53241 490.90583 DYNA INTERN> 83.48235 112.20581 0.00000 31.34938 34.01050 DYNA EXTERN> -138.51104 -820.23793 0.00000 -231.82759 0.00000 DYNA PRESS> 0.00000 -327.27056 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 -684.31214 258.24294 -942.55507 312.76476 DYNA PROP> 20.17745 -681.88174 264.88093 2.43040 -84.49443 DYNA INTERN> 73.43266 98.72477 0.00000 40.08141 34.65395 DYNA EXTERN> -150.41854 -803.94316 0.00000 -235.08616 0.00000 DYNA PRESS> 0.00000 56.32962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -679.98737 247.42438 -927.41175 299.66212 AVER PROP> 20.77603 -677.64674 254.44716 2.34063 256.37394 AVER INTERN> 77.77253 115.51935 0.00000 39.24236 33.71305 AVER EXTERN> -148.64433 -812.39344 0.00000 -232.62128 0.00000 AVER PRESS> 0.00000 -170.91596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 4.00000 6.44385 9.69830 9.42708 11.74586 FLUC PROP> 0.59606 6.44238 9.50881 0.46804 254.39813 FLUC INTERN> 5.77097 7.69582 0.00000 4.29340 4.04990 FLUC EXTERN> 7.14866 8.59309 0.00000 2.06206 0.00000 FLUC PRESS> 0.00000 169.59876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79972279E-03 2.79972279E-03 E AT STEP 0 : -679.04800 -679.04800 CORR. COEFFICIENT : 0.12545212 0.12545212 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.31214 258.24294 -942.55507 312.76476 DYNA PROP> 20.17745 -682.00327 264.88093 2.30887 -84.49443 DYNA INTERN> 73.43266 98.72477 0.00000 40.08141 34.65395 DYNA EXTERN> -150.41854 -803.94316 0.00000 -235.08616 0.00000 DYNA PRESS> 0.00000 56.32962 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 -683.61604 237.98124 -921.59728 288.22529 DYNA PROP> 21.36992 -681.96544 245.67112 1.65060 268.14265 DYNA INTERN> 93.60040 116.11147 0.00000 41.62683 28.21266 DYNA EXTERN> -160.03361 -803.97120 0.00000 -237.14382 0.00000 DYNA PRESS> 0.00000 -178.76177 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 -684.85488 261.87384 -946.72872 317.16224 DYNA PROP> 20.17699 -681.59654 268.29028 3.25834 211.89452 DYNA INTERN> 67.37207 121.01465 0.00000 33.09331 34.62881 DYNA EXTERN> -168.15830 -798.86160 0.00000 -235.81768 0.00000 DYNA PRESS> 0.00000 -141.26301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.85488 261.87384 -946.72872 317.16224 DYNA PROP> 20.17699 -683.22511 268.29028 1.62977 211.89452 DYNA INTERN> 67.37207 121.01465 0.00000 33.09331 34.62881 DYNA EXTERN> -168.15830 -798.86160 0.00000 -235.81768 0.00000 DYNA PRESS> 0.00000 -141.26301 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 -684.11923 255.67831 -939.79754 309.65868 DYNA PROP> 21.45852 -681.66443 262.75357 2.45480 -211.54845 DYNA INTERN> 67.76431 119.07178 0.00000 33.58376 35.21889 DYNA EXTERN> -146.76512 -814.55976 0.00000 -234.11141 0.00000 DYNA PRESS> 0.00000 141.03230 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 -684.12578 239.17753 -923.30331 289.67415 DYNA PROP> 21.56727 -681.70048 246.40784 2.42530 421.17417 DYNA INTERN> 85.00041 114.34466 0.00000 47.09884 28.30792 DYNA EXTERN> -157.83231 -800.85533 0.00000 -239.36751 0.00000 DYNA PRESS> 0.00000 -280.78278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.12578 239.17753 -923.30331 289.67415 DYNA PROP> 21.56727 -682.76901 246.40784 1.35677 421.17417 DYNA INTERN> 85.00041 114.34466 0.00000 47.09884 28.30792 DYNA EXTERN> -157.83231 -800.85533 0.00000 -239.36751 0.00000 DYNA PRESS> 0.00000 -280.78278 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 -684.38551 237.58055 -921.96606 287.74000 DYNA PROP> 20.68698 -681.81462 244.68962 2.57089 -174.33526 DYNA INTERN> 71.34734 127.34474 0.00000 34.05300 36.88465 DYNA EXTERN> -134.21973 -818.28577 0.00000 -239.09029 0.00000 DYNA PRESS> 0.00000 116.22351 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 -683.34157 243.68750 -927.02907 295.13629 DYNA PROP> 21.25664 -681.81771 251.31319 1.52386 -52.11519 DYNA INTERN> 80.82148 116.84390 0.00000 36.21236 32.55766 DYNA EXTERN> -135.61560 -820.67886 0.00000 -237.17000 0.00000 DYNA PRESS> 0.00000 34.74346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -683.34157 243.68750 -927.02907 295.13629 DYNA PROP> 21.25664 -681.95477 251.31319 1.38680 -52.11519 DYNA INTERN> 80.82148 116.84390 0.00000 36.21236 32.55766 DYNA EXTERN> -135.61560 -820.67886 0.00000 -237.17000 0.00000 DYNA PRESS> 0.00000 34.74346 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 -684.08911 256.91623 -941.00534 311.15795 DYNA PROP> 20.25289 -681.61711 263.71718 2.47200 141.09915 DYNA INTERN> 79.09709 112.45368 0.00000 44.21488 27.24177 DYNA EXTERN> -149.17430 -816.11459 0.00000 -238.72387 0.00000 DYNA PRESS> 0.00000 -94.06610 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 -684.15889 254.46897 -938.62786 308.19401 DYNA PROP> 20.11198 -681.65312 260.99521 2.50576 -284.51016 DYNA INTERN> 63.09349 111.58103 0.00000 39.21590 38.43201 DYNA EXTERN> -142.41591 -811.46126 0.00000 -237.07311 0.00000 DYNA PRESS> 0.00000 189.67344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -684.15889 254.46897 -938.62786 308.19401 DYNA PROP> 20.11198 -680.60805 260.99521 3.55083 -284.51016 DYNA INTERN> 63.09349 111.58103 0.00000 39.21590 38.43201 DYNA EXTERN> -142.41591 -811.46126 0.00000 -237.07311 0.00000 DYNA PRESS> 0.00000 189.67344 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 -683.53169 263.73951 -947.27120 319.42180 DYNA PROP> 20.99581 -681.69507 270.87243 1.83662 -132.44256 DYNA INTERN> 76.07053 112.40456 0.00000 38.10353 34.76129 DYNA EXTERN> -153.11220 -818.26066 0.00000 -237.23824 0.00000 DYNA PRESS> 0.00000 88.29504 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 -682.96494 243.36648 -926.33142 294.74749 DYNA PROP> 21.75673 -681.74871 251.00126 1.21623 499.50223 DYNA INTERN> 91.20292 123.95246 0.00000 39.74382 31.85326 DYNA EXTERN> -161.97787 -817.00313 0.00000 -234.10289 0.00000 DYNA PRESS> 0.00000 -333.00148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -684.07401 250.02638 -934.10039 302.81347 AVER PROP> 20.82778 -681.73845 257.03405 2.33557 275.07144 AVER INTERN> 78.52060 114.46490 0.00000 37.86837 34.00354 AVER EXTERN> -148.31548 -813.53614 0.00000 -237.10618 0.00000 AVER PRESS> 0.00000 -183.38096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 6.00000 0.40591 9.44926 9.67292 11.44425 FLUC PROP> 0.66705 0.08957 9.19516 0.42991 286.52507 FLUC INTERN> 6.58263 7.64201 0.00000 5.30724 4.29093 FLUC EXTERN> 7.71634 8.40728 0.00000 2.08689 0.00000 FLUC PRESS> 0.00000 191.01671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.75087717E-05 8.75087717E-05 E AT STEP 0 : -681.78225 -681.78225 CORR. COEFFICIENT : 0.28202900 0.28202900 VELOCITIES HAVE BEEN SCALED - 0.97380 OLD TEMPERATURE - 294.7475 NEW TEMPERATURE - 279.5037 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.1428031 VELOCITY : -9.85925248E-15 -9.83351843E-15 -2.77532496E-02 ANGULAR MOMENTUM : -1088.5641 -433.51112 4.37733142E-10 KINETIC ENERGY : 1.3545358 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -698.04079 228.29063 -926.33142 276.48874 DYNA PROP> 21.75673 -695.49601 235.92169 2.54478 497.87397 DYNA INTERN> 91.20292 123.95246 0.00000 39.74382 31.85326 DYNA EXTERN> -161.97787 -817.00313 0.00000 -234.10289 0.00000 DYNA PRESS> 0.00000 -331.91598 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 -699.46053 261.76665 -961.22718 317.03242 DYNA PROP> 20.02799 -697.03494 268.22569 2.42558 217.59326 DYNA INTERN> 75.31902 113.43566 0.00000 32.24954 33.10183 DYNA EXTERN> -137.37144 -847.94837 0.00000 -230.01342 0.00000 DYNA PRESS> 0.00000 -145.06217 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 -699.28412 262.90824 -962.19236 318.41503 DYNA PROP> 20.61930 -697.28455 269.62728 1.99957 302.53250 DYNA INTERN> 74.91847 103.45217 0.00000 42.52656 35.88607 DYNA EXTERN> -140.86577 -848.98057 0.00000 -229.12928 0.00000 DYNA PRESS> 0.00000 -201.68833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96350 OLD TEMPERATURE - 318.4150 NEW TEMPERATURE - 295.5942 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.1295870 VELOCITY : 7.10345159E-15 -2.15556845E-15 3.86730562E-03 ANGULAR MOMENTUM : -495.41070 -249.41560 -3.76238421E-14 KINETIC ENERGY : 2.63014564E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -718.41883 243.77353 -962.19236 295.24048 DYNA PROP> 20.61930 -716.18202 250.48793 2.23681 300.38549 DYNA INTERN> 74.91847 103.45217 0.00000 42.52656 35.88607 DYNA EXTERN> -140.86577 -848.98057 0.00000 -229.12928 0.00000 DYNA PRESS> 0.00000 -200.25699 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 -719.03773 250.27913 -969.31686 303.11959 DYNA PROP> 20.16711 -716.71634 256.78880 2.32139 141.03487 DYNA INTERN> 72.57811 119.00073 0.00000 31.70939 33.50292 DYNA EXTERN> -135.69625 -859.93519 0.00000 -230.47657 0.00000 DYNA PRESS> 0.00000 -94.02325 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 -719.17931 271.45166 -990.63097 328.76219 DYNA PROP> 19.44813 -716.65485 277.57627 2.52446 439.20747 DYNA INTERN> 63.36271 110.35229 0.00000 31.28247 36.31623 DYNA EXTERN> -153.22948 -852.81790 0.00000 -225.89730 0.00000 DYNA PRESS> 0.00000 -292.80498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97533 OLD TEMPERATURE - 328.7622 NEW TEMPERATURE - 312.7399 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.1140359 VELOCITY : -3.43770996E-15 4.66290668E-15 3.11309818E-03 ANGULAR MOMENTUM : -608.26726 -317.53672 -6.75937163E-11 KINETIC ENERGY : 1.70430942E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -732.86055 257.77043 -990.63097 312.19249 DYNA PROP> 19.44813 -730.81649 263.89127 2.04406 437.54716 DYNA INTERN> 63.36271 110.35229 0.00000 31.28247 36.31623 DYNA EXTERN> -153.22948 -852.81790 0.00000 -225.89730 0.00000 DYNA PRESS> 0.00000 -291.69811 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 -732.25883 248.00461 -980.26344 300.36485 DYNA PROP> 20.19968 -730.41222 254.45405 1.84661 452.39726 DYNA INTERN> 83.78315 105.58731 0.00000 50.09214 26.55146 DYNA EXTERN> -160.12968 -863.90096 0.00000 -222.24687 0.00000 DYNA PRESS> 0.00000 -301.59817 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 -731.98749 261.54900 -993.53649 316.76882 DYNA PROP> 20.81648 -730.47083 268.33580 1.51666 -378.80623 DYNA INTERN> 76.12697 111.41088 0.00000 38.80728 33.23864 DYNA EXTERN> -152.82907 -881.79654 0.00000 -218.49464 0.00000 DYNA PRESS> 0.00000 252.53749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.95352 OLD TEMPERATURE - 316.7688 NEW TEMPERATURE - 288.0070 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.0937472 VELOCITY : -9.08768063E-15 -2.58435890E-15 7.07710095E-03 ANGULAR MOMENTUM : -629.13970 -417.62612 1.75822699E-10 KINETIC ENERGY : 8.80792463E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -756.39159 237.14489 -993.53649 287.21237 DYNA PROP> 20.81648 -754.13064 243.92495 2.26095 -381.65298 DYNA INTERN> 76.12697 111.41088 0.00000 38.80728 33.23864 DYNA EXTERN> -152.82907 -881.79654 0.00000 -218.49464 0.00000 DYNA PRESS> 0.00000 254.43532 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 -757.14305 265.69517 -1022.83822 321.79035 DYNA PROP> 19.09859 -754.92214 271.49985 2.22091 164.94460 DYNA INTERN> 64.06470 114.36403 0.00000 52.71048 31.08408 DYNA EXTERN> -156.70458 -912.87304 0.00000 -215.48390 0.00000 DYNA PRESS> 0.00000 -109.96306 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 -756.62553 282.19150 -1038.81702 341.76949 DYNA PROP> 20.34246 -754.99813 288.47964 1.62740 203.20066 DYNA INTERN> 70.65737 112.38070 0.00000 48.33618 33.03238 DYNA EXTERN> -150.28896 -942.15601 0.00000 -210.77867 0.00000 DYNA PRESS> 0.00000 -135.46710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.92378 OLD TEMPERATURE - 341.7695 NEW TEMPERATURE - 291.6577 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.0373352 VELOCITY : -4.07186779E-15 -1.49192812E-15 1.41127718E-02 ANGULAR MOMENTUM : -578.94792 -443.93018 1.47520480E-10 KINETIC ENERGY : 0.35025750 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -798.93955 239.87748 -1038.81702 290.52187 DYNA PROP> 20.34246 -796.84942 246.15342 2.09012 197.88678 DYNA INTERN> 70.65737 112.38070 0.00000 48.33618 33.03238 DYNA EXTERN> -150.28896 -942.15601 0.00000 -210.77867 0.00000 DYNA PRESS> 0.00000 -131.92452 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 -799.91175 273.14918 -1073.06093 330.81810 DYNA PROP> 18.46833 -797.58656 278.37318 2.32519 202.37622 DYNA INTERN> 65.70180 107.40133 0.00000 43.27421 30.27422 DYNA EXTERN> -149.58805 -960.24324 0.00000 -209.88119 0.00000 DYNA PRESS> 0.00000 -134.91748 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 -799.83358 286.22459 -1086.05817 346.65407 DYNA PROP> 18.03421 -797.74855 291.36349 2.08503 410.35472 DYNA INTERN> 57.78665 107.26858 0.00000 56.77144 27.96708 DYNA EXTERN> -156.42522 -972.72169 0.00000 -206.70501 0.00000 DYNA PRESS> 0.00000 -273.56981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -741.46465 261.39056 -1002.85521 316.57693 AVER PROP> 19.72763 -739.39809 267.58862 2.06656 283.04814 AVER INTERN> 70.87624 109.03067 0.00000 42.36080 32.60036 AVER EXTERN> -149.65142 -886.61317 0.00000 -221.45869 0.00000 AVER PRESS> 0.00000 -188.69876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 8.00000 34.59397 11.74256 41.34760 14.22172 FLUC PROP> 0.83632 34.72024 11.41775 0.42289 297.32747 FLUC INTERN> 6.97871 7.16610 0.00000 6.42658 4.08517 FLUC EXTERN> 7.94731 45.36565 0.00000 8.95015 0.00000 FLUC PRESS> 0.00000 198.21831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -0.11494323 -0.11494323 E AT STEP 0 : -681.86900 -681.86900 CORR. COEFFICIENT : -0.95567407 -0.95567407 VELOCITIES HAVE BEEN SCALED - 0.91604 OLD TEMPERATURE - 346.6541 NEW TEMPERATURE - 290.8888 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.9147313 VELOCITY : -1.03636984E-15 -2.26642770E-15 3.10871915E-02 ANGULAR MOMENTUM : -525.59934 -310.43630 -2.40833838E-11 KINETIC ENERGY : 1.6995181 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -848.03411 238.02406 -1086.05817 288.27715 DYNA PROP> 18.03421 -846.32382 243.15734 1.71028 406.72872 DYNA INTERN> 57.78665 107.26858 0.00000 56.77144 27.96708 DYNA EXTERN> -156.42522 -972.72169 0.00000 -206.70501 0.00000 DYNA PRESS> 0.00000 -271.15248 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 -848.39945 264.35265 -1112.75210 320.16439 DYNA PROP> 17.03296 -846.58238 269.06783 1.81708 388.63014 DYNA INTERN> 54.63502 107.65357 0.00000 42.37659 30.56922 DYNA EXTERN> -148.53422 -995.81722 0.00000 -203.63506 0.00000 DYNA PRESS> 0.00000 -259.08676 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 -848.06650 274.74523 -1122.81173 332.75111 DYNA PROP> 17.86223 -846.43044 279.68753 1.63606 418.52299 DYNA INTERN> 53.66495 105.26618 0.00000 38.62835 35.64565 DYNA EXTERN> -153.16331 -1007.75907 0.00000 -195.09447 0.00000 DYNA PRESS> 0.00000 -279.01532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.93599 OLD TEMPERATURE - 332.7511 NEW TEMPERATURE - 291.5157 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.7393490 VELOCITY : -4.29188174E-15 -3.23840321E-15 3.94373648E-02 ANGULAR MOMENTUM : -379.56943 161.33060 -4.26120525E-11 KINETIC ENERGY : 2.7351339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -885.16008 237.65165 -1122.81173 287.82611 DYNA PROP> 17.86223 -883.51522 242.58549 1.64486 415.06493 DYNA INTERN> 53.66495 105.26618 0.00000 38.62835 35.64565 DYNA EXTERN> -153.16331 -1007.75907 0.00000 -195.09447 0.00000 DYNA PRESS> 0.00000 -276.70995 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 -885.67605 277.10063 -1162.77668 335.60380 DYNA PROP> 16.52757 -883.90905 281.40885 1.76701 317.48440 DYNA INTERN> 51.00843 83.40152 0.00000 49.89886 30.35522 DYNA EXTERN> -141.91061 -1050.28986 0.00000 -185.24024 0.00000 DYNA PRESS> 0.00000 -211.65627 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 -884.95122 273.45276 -1158.40398 331.18577 DYNA PROP> 17.96269 -883.90220 278.46615 1.04902 278.49354 DYNA INTERN> 62.22240 90.17313 0.00000 56.57521 32.02734 DYNA EXTERN> -140.59708 -1088.49324 0.00000 -170.31174 0.00000 DYNA PRESS> 0.00000 -185.66236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.93336 OLD TEMPERATURE - 331.1858 NEW TEMPERATURE - 288.5139 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.5836264 VELOCITY : 4.75994009E-15 5.77920124E-15 3.24663479E-02 ANGULAR MOMENTUM : -153.22169 426.77341 -1.58216177E-10 KINETIC ENERGY : 1.8536583 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -922.45150 235.95248 -1158.40398 285.76820 DYNA PROP> 17.96269 -920.78036 240.96166 1.67115 275.83066 DYNA INTERN> 62.22240 90.17313 0.00000 56.57521 32.02734 DYNA EXTERN> -140.59708 -1088.49324 0.00000 -170.31174 0.00000 DYNA PRESS> 0.00000 -183.88710 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 -923.03488 257.29309 -1180.32798 311.61438 DYNA PROP> 16.52542 -921.66757 261.73449 1.36731 110.46319 DYNA INTERN> 51.73843 100.15812 0.00000 43.30154 37.88572 DYNA EXTERN> -145.46723 -1110.16474 0.00000 -157.77981 0.00000 DYNA PRESS> 0.00000 -73.64212 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 -923.13418 261.48394 -1184.61812 316.69002 DYNA PROP> 16.81705 -921.69538 265.82087 1.43881 468.67634 DYNA INTERN> 54.24432 92.53472 0.00000 49.31916 28.24148 DYNA EXTERN> -144.16747 -1123.37172 0.00000 -141.41861 0.00000 DYNA PRESS> 0.00000 -312.45089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.94267 OLD TEMPERATURE - 316.6900 NEW TEMPERATURE - 281.4203 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.5359376 VELOCITY : -3.68184021E-16 -5.72617062E-15 7.52816468E-03 ANGULAR MOMENTUM : -84.570864 44.913021 1.91446833E-10 KINETIC ENERGY : 9.96646234E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -952.38525 232.23287 -1184.61812 281.26329 DYNA PROP> 16.81705 -950.94173 236.56609 1.44352 466.31483 DYNA INTERN> 54.24432 92.53472 0.00000 49.31916 28.24148 DYNA EXTERN> -144.16747 -1123.37172 0.00000 -141.41861 0.00000 DYNA PRESS> 0.00000 -310.87655 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 -952.47461 238.32179 -1190.79640 288.63773 DYNA PROP> 16.01567 -951.27256 242.54925 1.20205 369.19234 DYNA INTERN> 51.77721 104.09360 0.00000 37.24960 28.25360 DYNA EXTERN> -138.24070 -1138.36432 0.00000 -135.56539 0.00000 DYNA PRESS> 0.00000 -246.12823 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 -953.01934 247.70110 -1200.72044 299.99726 DYNA PROP> 15.08775 -951.28770 251.56068 1.73164 125.12299 DYNA INTERN> 46.84677 99.59233 0.00000 39.67740 30.79483 DYNA EXTERN> -140.02231 -1144.34587 0.00000 -133.26359 0.00000 DYNA PRESS> 0.00000 -83.41533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -953.01934 247.70110 -1200.72044 299.99726 DYNA PROP> 15.08775 -952.71208 251.56068 0.30726 125.12299 DYNA INTERN> 46.84677 99.59233 0.00000 39.67740 30.79483 DYNA EXTERN> -140.02231 -1144.34587 0.00000 -133.26359 0.00000 DYNA PRESS> 0.00000 -83.41533 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 -952.71633 240.75045 -1193.46678 291.57915 DYNA PROP> 16.43628 -951.31562 244.97191 1.40071 477.73695 DYNA INTERN> 48.56873 120.37529 0.00000 43.90397 33.90309 DYNA EXTERN> -162.36295 -1142.29583 0.00000 -135.55909 0.00000 DYNA PRESS> 0.00000 -318.49130 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 -952.77361 240.91500 -1193.68860 291.77844 DYNA PROP> 15.82303 -951.27553 245.07777 1.49807 -97.51668 DYNA INTERN> 49.03304 101.92819 0.00000 53.76538 26.21196 DYNA EXTERN> -151.56170 -1138.45680 0.00000 -134.60867 0.00000 DYNA PRESS> 0.00000 65.01112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -912.41454 255.01056 -1167.42509 308.84994 AVER PROP> 16.69663 -910.93406 259.44872 1.48048 239.24120 AVER INTERN> 53.10967 98.13145 0.00000 46.16347 29.92496 AVER EXTERN> -146.53384 -1085.43636 0.00000 -162.78445 0.00000 AVER PRESS> 0.00000 -159.49413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 10.00000 40.51942 14.33577 33.49688 17.36242 FLUC PROP> 0.75550 40.61355 14.44788 0.26780 216.44489 FLUC INTERN> 4.86459 6.95982 0.00000 5.53465 3.92942 FLUC EXTERN> 5.55279 59.35666 0.00000 27.59344 0.00000 FLUC PRESS> 0.00000 144.29659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -0.13287937 -0.13287937 E AT STEP 0 : -844.42793 -844.42793 CORR. COEFFICIENT : -0.94448642 -0.94448642 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -952.77361 240.91500 -1193.68860 291.77844 DYNA PROP> 15.82303 -951.15673 245.07777 1.61688 -97.51668 DYNA INTERN> 49.03304 101.92819 0.00000 53.76538 26.21196 DYNA EXTERN> -151.56170 -1138.45680 0.00000 -134.60867 0.00000 DYNA PRESS> 0.00000 65.01112 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 -952.39064 234.13259 -1186.52324 283.56409 DYNA PROP> 16.95879 -951.37896 238.90647 1.01169 309.79062 DYNA INTERN> 55.18483 112.88935 0.00000 47.99333 30.84956 DYNA EXTERN> -144.56675 -1148.26784 0.00000 -140.60571 0.00000 DYNA PRESS> 0.00000 -206.52708 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 -952.79969 235.17707 -1187.97676 284.82908 DYNA PROP> 15.91365 -951.28051 239.29455 1.51918 75.87664 DYNA INTERN> 49.24921 119.63266 0.00000 50.30338 29.48608 DYNA EXTERN> -157.01208 -1137.02412 0.00000 -142.61189 0.00000 DYNA PRESS> 0.00000 -50.58443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -952.79969 235.17707 -1187.97676 284.82908 DYNA PROP> 15.91365 -951.22161 239.29455 1.57808 75.87664 DYNA INTERN> 49.24921 119.63266 0.00000 50.30338 29.48608 DYNA EXTERN> -157.01208 -1137.02412 0.00000 -142.61189 0.00000 DYNA PRESS> 0.00000 -50.58443 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 -952.57381 238.70171 -1191.27552 289.09787 DYNA PROP> 16.20868 -951.33017 243.09550 1.24364 244.82204 DYNA INTERN> 49.45889 110.47359 0.00000 49.94267 29.81541 DYNA EXTERN> -139.64588 -1150.19426 0.00000 -141.12593 0.00000 DYNA PRESS> 0.00000 -163.21469 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 -952.62138 243.92304 -1196.54442 295.42155 DYNA PROP> 16.72373 -951.36499 248.35402 1.25639 264.37135 DYNA INTERN> 55.09923 106.51121 0.00000 49.63994 34.53967 DYNA EXTERN> -155.09847 -1145.57114 0.00000 -141.66486 0.00000 DYNA PRESS> 0.00000 -176.24757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03605 OLD TEMPERATURE - 295.4216 NEW TEMPERATURE - 317.1045 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.1707511 VELOCITY : -5.02673462E-15 -3.43575288E-14 2.65897763E-02 ANGULAR MOMENTUM : -241.75517 -515.52847 6.19952281E-10 KINETIC ENERGY : 1.2433465 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -936.46802 260.07640 -1196.54442 314.98531 DYNA PROP> 16.72373 -934.98927 264.50945 1.47875 265.78444 DYNA INTERN> 55.09923 106.51121 0.00000 49.63994 34.53967 DYNA EXTERN> -155.09847 -1145.57114 0.00000 -141.66486 0.00000 DYNA PRESS> 0.00000 -177.18963 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 -936.47092 243.87190 -1180.34282 295.35962 DYNA PROP> 17.27661 -935.05456 248.48902 1.41637 285.08961 DYNA INTERN> 59.57027 113.47164 0.00000 53.39324 31.07485 DYNA EXTERN> -150.39910 -1146.95228 0.00000 -140.50146 0.00000 DYNA PRESS> 0.00000 -190.05974 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 -936.39687 236.57048 -1172.96735 286.51669 DYNA PROP> 17.55187 -935.08336 241.36187 1.31351 120.29967 DYNA INTERN> 51.36964 114.67895 0.00000 58.74772 31.85058 DYNA EXTERN> -150.84811 -1141.26126 0.00000 -137.50487 0.00000 DYNA PRESS> 0.00000 -80.19978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -936.39687 236.57048 -1172.96735 286.51669 DYNA PROP> 17.55187 -935.53780 241.36187 0.85907 120.29967 DYNA INTERN> 51.36964 114.67895 0.00000 58.74772 31.85058 DYNA EXTERN> -150.84811 -1141.26126 0.00000 -137.50487 0.00000 DYNA PRESS> 0.00000 -80.19978 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 -936.54795 234.55942 -1171.10737 284.08103 DYNA PROP> 17.05021 -934.95704 239.16097 1.59091 315.53814 DYNA INTERN> 52.07160 123.03597 0.00000 54.07394 32.72776 DYNA EXTERN> -152.24548 -1147.15410 0.00000 -133.61706 0.00000 DYNA PRESS> 0.00000 -210.35876 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 -936.47166 238.27413 -1174.74579 288.58002 DYNA PROP> 17.20388 -935.01015 243.04572 1.46151 11.71864 DYNA INTERN> 64.36530 114.99042 0.00000 50.92366 38.88711 DYNA EXTERN> -140.71786 -1170.31712 0.00000 -132.87730 0.00000 DYNA PRESS> 0.00000 -7.81243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04168 OLD TEMPERATURE - 288.5800 NEW TEMPERATURE - 313.1365 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.0994788 VELOCITY : 4.97477724E-16 1.36572787E-15 5.15188231E-03 ANGULAR MOMENTUM : -79.907259 229.03027 8.26503523E-10 KINETIC ENERGY : 4.66761123E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -916.41103 258.33476 -1174.74579 312.87597 DYNA PROP> 17.20388 -914.81992 263.11022 1.59110 13.83209 DYNA INTERN> 64.36530 114.99042 0.00000 50.92366 38.88711 DYNA EXTERN> -140.71786 -1170.31712 0.00000 -132.87730 0.00000 DYNA PRESS> 0.00000 -9.22139 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 -916.50975 257.52680 -1174.03655 311.89743 DYNA PROP> 17.20777 -914.67208 262.48086 1.83767 -81.28482 DYNA INTERN> 61.32230 114.71911 0.00000 50.85488 25.70001 DYNA EXTERN> -137.09435 -1149.04441 0.00000 -140.49409 0.00000 DYNA PRESS> 0.00000 54.18988 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 -916.52011 257.32557 -1173.84568 311.65371 DYNA PROP> 17.71921 -914.64879 262.37444 1.87132 898.09791 DYNA INTERN> 61.09700 123.84316 0.00000 50.24568 41.29782 DYNA EXTERN> -161.61330 -1147.12284 0.00000 -141.59320 0.00000 DYNA PRESS> 0.00000 -598.73194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -938.99367 243.52239 -1182.51607 294.93633 AVER PROP> 16.83711 -937.47450 248.08088 1.51917 265.38599 AVER INTERN> 56.04686 111.35634 0.00000 52.04876 32.27260 AVER EXTERN> -147.73813 -1147.67425 0.00000 -138.82826 0.00000 AVER PRESS> 0.00000 -176.92399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 12.00000 13.43971 9.96215 12.33506 12.06542 FLUC PROP> 0.69162 13.52891 9.99868 0.30346 224.07757 FLUC INTERN> 5.47573 10.68229 0.00000 5.16680 3.92238 FLUC EXTERN> 7.74651 9.90161 0.00000 3.30180 0.00000 FLUC PRESS> 0.00000 149.38505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.30142723E-02 4.30142723E-02 E AT STEP 0 : -959.00315 -959.00315 CORR. COEFFICIENT : 0.91782277 0.91782277 VELOCITIES HAVE BEEN SCALED - 0.97330 OLD TEMPERATURE - 311.6537 NEW TEMPERATURE - 295.2358 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.0936122 VELOCITY : 1.45435214E-14 2.70610836E-15 1.95244754E-03 ANGULAR MOMENTUM : -73.426113 25.323394 -2.83465328E-10 KINETIC ENERGY : 6.70380780E-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> 6000 12.00000 -930.10478 243.74090 -1173.84568 295.20097 DYNA PROP> 17.71921 -928.42256 248.78555 1.68222 896.69520 DYNA INTERN> 61.09700 123.84316 0.00000 50.24568 41.29782 DYNA EXTERN> -161.61330 -1147.12284 0.00000 -141.59320 0.00000 DYNA PRESS> 0.00000 -597.79680 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 -930.16739 241.32244 -1171.48982 292.27190 DYNA PROP> 17.27192 -928.31271 246.28871 1.85468 455.36939 DYNA INTERN> 54.51100 123.75920 0.00000 49.32654 29.76410 DYNA EXTERN> -156.78957 -1130.44316 0.00000 -141.61793 0.00000 DYNA PRESS> 0.00000 -303.57959 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 -929.93156 249.38372 -1179.31529 302.03514 DYNA PROP> 18.32890 -928.41290 254.68200 1.51866 47.11824 DYNA INTERN> 62.31725 102.89004 0.00000 54.81948 36.87537 DYNA EXTERN> -134.59667 -1160.69140 0.00000 -140.92936 0.00000 DYNA PRESS> 0.00000 -31.41216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -929.93156 249.38372 -1179.31529 302.03514 DYNA PROP> 18.32890 -928.23791 254.68200 1.69365 47.11824 DYNA INTERN> 62.31725 102.89004 0.00000 54.81948 36.87537 DYNA EXTERN> -134.59667 -1160.69140 0.00000 -140.92936 0.00000 DYNA PRESS> 0.00000 -31.41216 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 -930.16101 244.28914 -1174.45016 295.86495 DYNA PROP> 18.24767 -928.36578 249.48359 1.79524 289.37743 DYNA INTERN> 69.04585 116.11981 0.00000 54.86249 34.08423 DYNA EXTERN> -165.56020 -1140.12522 0.00000 -142.87711 0.00000 DYNA PRESS> 0.00000 -192.91829 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 -930.01221 250.24985 -1180.26206 303.08412 DYNA PROP> 18.32403 -928.33731 255.68034 1.67490 -32.10258 DYNA INTERN> 60.42893 116.00890 0.00000 47.85544 34.28116 DYNA EXTERN> -141.74959 -1155.29600 0.00000 -141.79091 0.00000 DYNA PRESS> 0.00000 21.40172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -930.01221 250.24985 -1180.26206 303.08412 DYNA PROP> 18.32403 -929.21668 255.68034 0.79553 -32.10258 DYNA INTERN> 60.42893 116.00890 0.00000 47.85544 34.28116 DYNA EXTERN> -141.74959 -1155.29600 0.00000 -141.79091 0.00000 DYNA PRESS> 0.00000 21.40172 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 -929.77557 252.14447 -1181.92005 305.37875 DYNA PROP> 18.87313 -928.36089 257.95913 1.41468 382.76907 DYNA INTERN> 74.61862 96.81315 0.00000 47.21337 43.19448 DYNA EXTERN> -151.21685 -1148.33279 0.00000 -144.21002 0.00000 DYNA PRESS> 0.00000 -255.17938 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 -930.08687 255.78536 -1185.87223 309.78832 DYNA PROP> 18.56741 -928.30640 261.24001 1.78047 -188.29276 DYNA INTERN> 58.07902 104.74514 0.00000 60.70389 38.44907 DYNA EXTERN> -142.14724 -1156.30109 0.00000 -149.40102 0.00000 DYNA PRESS> 0.00000 125.52850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.95967 OLD TEMPERATURE - 309.7883 NEW TEMPERATURE - 285.3023 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.98206005 VELOCITY : 5.06783335E-15 -1.40348062E-14 1.13796263E-02 ANGULAR MOMENTUM : -387.57408 140.41006 1.18079198E-10 KINETIC ENERGY : 0.22772925 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -951.07566 234.79657 -1185.87223 284.36825 DYNA PROP> 18.56741 -949.25759 240.24746 1.81808 -190.25763 DYNA INTERN> 58.07902 104.74514 0.00000 60.70389 38.44907 DYNA EXTERN> -142.14724 -1156.30109 0.00000 -149.40102 0.00000 DYNA PRESS> 0.00000 126.83842 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 -951.76245 232.89965 -1184.66211 282.07085 DYNA PROP> 17.43750 -949.50254 237.63353 2.25992 411.29086 DYNA INTERN> 58.55522 117.73129 0.00000 51.79475 37.47679 DYNA EXTERN> -148.42445 -1148.57406 0.00000 -153.22164 0.00000 DYNA PRESS> 0.00000 -274.19391 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 -950.88401 231.82226 -1182.70627 280.76599 DYNA PROP> 19.21423 -949.65244 237.56016 1.23157 479.22864 DYNA INTERN> 71.57954 109.27786 0.00000 48.02456 35.40390 DYNA EXTERN> -148.44860 -1142.18015 0.00000 -156.36338 0.00000 DYNA PRESS> 0.00000 -319.48576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04517 OLD TEMPERATURE - 280.7660 NEW TEMPERATURE - 306.7042 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.96296236 VELOCITY : -8.62896577E-15 -4.63689643E-15 4.35338897E-03 ANGULAR MOMENTUM : -138.84765 -116.80055 3.52692438E-11 KINETIC ENERGY : 3.33286525E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -929.56550 253.14077 -1182.70627 306.58539 DYNA PROP> 19.21423 -927.65299 258.88133 1.91251 481.13484 DYNA INTERN> 71.57954 109.27786 0.00000 48.02456 35.40390 DYNA EXTERN> -148.44860 -1142.18015 0.00000 -156.36338 0.00000 DYNA PRESS> 0.00000 -320.75656 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 -930.22812 265.05287 -1195.28099 321.01245 DYNA PROP> 17.67097 -927.94427 270.09007 2.28385 368.80223 DYNA INTERN> 68.25647 103.59264 0.00000 53.19132 34.96900 DYNA EXTERN> -152.39969 -1145.64028 0.00000 -157.25044 0.00000 DYNA PRESS> 0.00000 -245.86816 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 -930.23646 267.31372 -1197.55018 323.75062 DYNA PROP> 17.04724 -927.81492 272.13130 2.42154 31.29466 DYNA INTERN> 58.78511 113.94936 0.00000 53.12634 28.19323 DYNA EXTERN> -157.38474 -1136.46643 0.00000 -157.75306 0.00000 DYNA PRESS> 0.00000 -20.86311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -934.26312 247.31561 -1181.57873 299.53038 AVER PROP> 18.21173 -932.50354 252.59440 1.75959 251.53043 AVER INTERN> 63.18874 110.37079 0.00000 54.26180 33.70672 AVER EXTERN> -151.35041 -1144.13011 0.00000 -147.62627 0.00000 AVER PRESS> 0.00000 -167.68696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 14.00000 8.52368 10.53198 9.82589 12.75556 FLUC PROP> 0.68030 8.52694 10.47290 0.35931 223.90651 FLUC INTERN> 5.42499 7.21310 0.00000 5.61324 3.86109 FLUC EXTERN> 7.13035 7.25807 0.00000 6.46035 0.00000 FLUC PRESS> 0.00000 149.27100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.78347869E-03 -9.78347869E-03 E AT STEP 0 : -927.60691 -927.60691 CORR. COEFFICIENT : -0.33121445 -0.33121445 VELOCITIES HAVE BEEN SCALED - 0.98367 OLD TEMPERATURE - 323.7506 NEW TEMPERATURE - 313.2605 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.94748777 VELOCITY : -2.13003800E-14 -1.36074046E-15 3.83487335E-03 ANGULAR MOMENTUM : -91.488452 -190.00115 -6.36574995E-11 KINETIC ENERGY : 2.58621639E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -939.00189 258.54829 -1197.55018 313.13458 DYNA PROP> 17.04724 -937.39877 263.36396 1.60311 30.36127 DYNA INTERN> 58.78511 113.94936 0.00000 53.12634 28.19323 DYNA EXTERN> -157.38474 -1136.46643 0.00000 -157.75306 0.00000 DYNA PRESS> 0.00000 -20.24085 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 -938.93091 258.63741 -1197.56833 313.24252 DYNA PROP> 17.51611 -936.67060 263.47150 2.26032 335.16391 DYNA INTERN> 58.06678 115.83184 0.00000 47.70988 31.28513 DYNA EXTERN> -154.78676 -1140.88926 0.00000 -154.78595 0.00000 DYNA PRESS> 0.00000 -223.44261 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 -938.48874 253.32001 -1191.80875 306.80247 DYNA PROP> 18.51656 -936.75877 258.81088 1.72997 171.59451 DYNA INTERN> 65.58744 117.07099 0.00000 60.39138 31.25550 DYNA EXTERN> -151.40922 -1160.95002 0.00000 -153.75482 0.00000 DYNA PRESS> 0.00000 -114.39634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98420 OLD TEMPERATURE - 306.8025 NEW TEMPERATURE - 297.1840 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.93431690 VELOCITY : 1.37319003E-14 1.63763606E-15 3.13693956E-03 ANGULAR MOMENTUM : -43.162024 -300.08396 -9.86959485E-11 KINETIC ENERGY : 1.73051397E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -946.61399 245.19476 -1191.80875 296.96177 DYNA PROP> 18.51656 -944.78343 250.68438 1.83055 170.84846 DYNA INTERN> 65.58744 117.07099 0.00000 60.39138 31.25550 DYNA EXTERN> -151.40922 -1160.95002 0.00000 -153.75482 0.00000 DYNA PRESS> 0.00000 -113.89897 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 -946.61507 258.75847 -1205.37354 313.38914 DYNA PROP> 18.70305 -945.10067 264.45465 1.51440 432.96682 DYNA INTERN> 67.09647 103.39501 0.00000 53.30238 32.76818 DYNA EXTERN> -141.52644 -1167.10824 0.00000 -153.30089 0.00000 DYNA PRESS> 0.00000 -288.64455 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 -946.82270 246.47088 -1193.29358 298.50732 DYNA PROP> 19.06869 -945.14723 252.08294 1.67547 272.33603 DYNA INTERN> 61.58746 110.91756 0.00000 53.91032 32.28249 DYNA EXTERN> -154.53220 -1142.50458 0.00000 -154.95464 0.00000 DYNA PRESS> 0.00000 -181.55736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98896 OLD TEMPERATURE - 298.5073 NEW TEMPERATURE - 291.9537 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.91521832 VELOCITY : -5.19807403E-15 2.75418314E-15 5.25479075E-03 ANGULAR MOMENTUM : -76.439305 -123.62691 -4.52872680E-12 KINETIC ENERGY : 4.85594392E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -952.32173 240.97185 -1193.29358 291.84729 DYNA PROP> 19.06869 -950.45114 246.58265 1.87059 271.72957 DYNA INTERN> 61.58746 110.91756 0.00000 53.91032 32.28249 DYNA EXTERN> -154.53220 -1142.50458 0.00000 -154.95464 0.00000 DYNA PRESS> 0.00000 -181.15305 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 -952.70487 247.21961 -1199.92447 299.41411 DYNA PROP> 18.52550 -950.67166 252.45307 2.03321 160.16682 DYNA INTERN> 62.75359 114.40402 0.00000 45.53476 36.09073 DYNA EXTERN> -161.10533 -1141.49753 0.00000 -156.10471 0.00000 DYNA PRESS> 0.00000 -106.77788 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 -952.13131 233.46138 -1185.59269 282.75117 DYNA PROP> 19.44278 -950.82684 239.43579 1.30448 287.35326 DYNA INTERN> 68.73634 114.70771 0.00000 48.14718 36.10826 DYNA EXTERN> -152.30473 -1149.19923 0.00000 -151.78822 0.00000 DYNA PRESS> 0.00000 -191.56884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -952.13131 233.46138 -1185.59269 282.75117 DYNA PROP> 19.44278 -951.57308 239.43579 0.55823 287.35326 DYNA INTERN> 68.73634 114.70771 0.00000 48.14718 36.10826 DYNA EXTERN> -152.30473 -1149.19923 0.00000 -151.78822 0.00000 DYNA PRESS> 0.00000 -191.56884 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 -952.73462 242.68352 -1195.41815 293.92035 DYNA PROP> 18.40931 -950.70764 248.01187 2.02699 315.00423 DYNA INTERN> 64.35767 109.38565 0.00000 43.22702 38.58338 DYNA EXTERN> -147.16738 -1154.46550 0.00000 -149.33900 0.00000 DYNA PRESS> 0.00000 -210.00282 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 -953.11721 241.67518 -1194.79239 292.69912 DYNA PROP> 17.74131 -950.69774 246.56715 2.41947 277.06146 DYNA INTERN> 57.95125 110.46360 0.00000 57.44771 33.64673 DYNA EXTERN> -151.27040 -1153.38225 0.00000 -149.64902 0.00000 DYNA PRESS> 0.00000 -184.70764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03656 OLD TEMPERATURE - 292.6991 NEW TEMPERATURE - 314.4906 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.78511185 VELOCITY : -1.49526147E-14 7.68259015E-15 1.58387568E-02 ANGULAR MOMENTUM : -75.240206 476.42276 2.02478493E-11 KINETIC ENERGY : 0.44116900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -936.03842 258.75397 -1194.79239 313.38369 DYNA PROP> 17.74131 -934.40297 263.65099 1.63544 279.40829 DYNA INTERN> 57.95125 110.46360 0.00000 57.44771 33.64673 DYNA EXTERN> -151.27040 -1153.38225 0.00000 -149.64902 0.00000 DYNA PRESS> 0.00000 -186.27220 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 -935.19306 242.91128 -1178.10434 294.19619 DYNA PROP> 19.49955 -933.38456 248.68016 1.80850 662.70689 DYNA INTERN> 77.93651 107.89070 0.00000 54.13710 35.02843 DYNA EXTERN> -145.79532 -1157.49425 0.00000 -149.80750 0.00000 DYNA PRESS> 0.00000 -441.80459 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 -934.99070 240.58702 -1175.57772 291.38121 DYNA PROP> 19.42115 -933.36979 246.67393 1.62091 189.34856 DYNA INTERN> 60.15711 132.72460 0.00000 51.45746 36.84391 DYNA EXTERN> -157.70891 -1150.89494 0.00000 -148.15695 0.00000 DYNA PRESS> 0.00000 -126.23237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -945.15751 246.51868 -1191.67619 298.56521 AVER PROP> 18.54459 -943.33293 251.99231 1.82458 253.80593 AVER INTERN> 64.24686 112.41563 0.00000 53.55391 36.77431 AVER EXTERN> -151.90743 -1153.94895 0.00000 -152.81052 0.00000 AVER PRESS> 0.00000 -169.20395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 16.00000 7.13740 10.05788 9.68393 12.18136 FLUC PROP> 0.55369 7.14540 9.94424 0.30468 259.48774 FLUC INTERN> 5.39708 7.55705 0.00000 6.23751 4.47767 FLUC EXTERN> 7.51749 8.64865 0.00000 2.73120 0.00000 FLUC PRESS> 0.00000 172.99183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.77631995E-04 4.77631995E-04 E AT STEP 0 : -943.57198 -943.57198 CORR. COEFFICIENT : 1.92963986E-02 1.92963986E-02 VELOCITIES HAVE BEEN SCALED - 0.99139 OLD TEMPERATURE - 291.3812 NEW TEMPERATURE - 286.3840 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.75035493 VELOCITY : -1.20394660E-14 6.83273895E-15 9.08375717E-03 ANGULAR MOMENTUM : 20.094794 283.32513 2.21321826E-10 KINETIC ENERGY : 0.14510883 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -939.41021 236.16750 -1175.57772 286.02863 DYNA PROP> 19.42115 -937.37918 242.25346 2.03103 188.86740 DYNA INTERN> 60.15711 132.72460 0.00000 51.45746 36.84391 DYNA EXTERN> -157.70891 -1150.89494 0.00000 -148.15695 0.00000 DYNA PRESS> 0.00000 -125.91160 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 -939.23230 234.26158 -1173.49389 283.72032 DYNA PROP> 19.60547 -937.79261 240.34937 1.43969 166.31881 DYNA INTERN> 68.16086 123.29555 0.00000 49.68586 38.55453 DYNA EXTERN> -147.69121 -1157.68949 0.00000 -147.80998 0.00000 DYNA PRESS> 0.00000 -110.87921 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 -939.78659 249.88551 -1189.67209 302.64286 DYNA PROP> 19.42673 -937.81704 255.59866 1.96955 -44.38674 DYNA INTERN> 72.87457 119.04332 0.00000 37.03938 45.61745 DYNA EXTERN> -160.22837 -1155.97411 0.00000 -148.04435 0.00000 DYNA PRESS> 0.00000 29.59116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -939.78659 249.88551 -1189.67209 302.64286 DYNA PROP> 19.42673 -938.34971 255.59866 1.43688 -44.38674 DYNA INTERN> 72.87457 119.04332 0.00000 37.03938 45.61745 DYNA EXTERN> -160.22837 -1155.97411 0.00000 -148.04435 0.00000 DYNA PRESS> 0.00000 29.59116 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 -940.13459 254.97593 -1195.11052 308.80800 DYNA PROP> 19.07258 -937.82030 260.58608 2.31429 -38.84059 DYNA INTERN> 73.58734 114.75148 0.00000 42.30645 30.57153 DYNA EXTERN> -152.68600 -1154.86714 0.00000 -148.77417 0.00000 DYNA PRESS> 0.00000 25.89373 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 -939.51751 257.43050 -1196.94801 311.78079 DYNA PROP> 20.07954 -937.90672 263.57482 1.61079 330.22562 DYNA INTERN> 72.85904 105.29101 0.00000 52.10013 43.33814 DYNA EXTERN> -164.98353 -1157.79166 0.00000 -147.76115 0.00000 DYNA PRESS> 0.00000 -220.15041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98492 OLD TEMPERATURE - 311.7808 NEW TEMPERATURE - 302.4470 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.62200508 VELOCITY : -4.30646516E-15 -1.16187564E-15 1.35690730E-02 ANGULAR MOMENTUM : 90.608928 691.53414 1.15621175E-10 KINETIC ENERGY : 0.32378980 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -948.43955 248.50846 -1196.94801 300.97508 DYNA PROP> 20.07954 -946.38992 254.65031 2.04963 329.22682 DYNA INTERN> 72.85904 105.29101 0.00000 52.10013 43.33814 DYNA EXTERN> -164.98353 -1157.79166 0.00000 -147.76115 0.00000 DYNA PRESS> 0.00000 -219.48454 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 -949.08176 254.57696 -1203.65872 308.32480 DYNA PROP> 18.55913 -946.83695 260.04874 2.24481 -5.43213 DYNA INTERN> 61.12623 125.36457 0.00000 42.06901 34.21655 DYNA EXTERN> -139.91037 -1180.83305 0.00000 -145.69167 0.00000 DYNA PRESS> 0.00000 3.62142 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 -948.95806 254.26532 -1203.22338 307.94736 DYNA PROP> 19.00090 -946.83311 259.95260 2.12496 305.91101 DYNA INTERN> 72.19562 124.83857 0.00000 40.87118 36.91633 DYNA EXTERN> -146.96319 -1184.93746 0.00000 -146.14443 0.00000 DYNA PRESS> 0.00000 -203.94067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98380 OLD TEMPERATURE - 307.9474 NEW TEMPERATURE - 298.0502 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.61273540 VELOCITY : 4.02508721E-15 3.33508940E-15 1.55624650E-03 ANGULAR MOMENTUM : 85.517604 367.87535 -9.11804634E-11 KINETIC ENERGY : 4.25911713E-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> 8600 17.20000 -957.39584 245.82754 -1203.22338 297.72815 DYNA PROP> 19.00090 -955.50033 251.51368 1.89551 305.17476 DYNA INTERN> 72.19562 124.83857 0.00000 40.87118 36.91633 DYNA EXTERN> -146.96319 -1184.93746 0.00000 -146.14443 0.00000 DYNA PRESS> 0.00000 -203.44984 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 -957.61588 258.29149 -1215.90737 312.82357 DYNA PROP> 18.85727 -955.38162 263.81253 2.23426 -213.12568 DYNA INTERN> 71.50574 110.71634 0.00000 47.57774 29.71657 DYNA EXTERN> -160.73042 -1168.38492 0.00000 -146.30843 0.00000 DYNA PRESS> 0.00000 142.08379 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 -957.49481 256.29034 -1213.78514 310.39991 DYNA PROP> 19.55881 -955.27294 261.99647 2.22187 561.38982 DYNA INTERN> 77.25134 111.16714 0.00000 42.96694 35.15204 DYNA EXTERN> -160.62661 -1171.47605 0.00000 -148.21996 0.00000 DYNA PRESS> 0.00000 -374.25988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -957.49481 256.29034 -1213.78514 310.39991 DYNA PROP> 19.55881 -956.34814 261.99647 1.14666 561.38982 DYNA INTERN> 77.25134 111.16714 0.00000 42.96694 35.15204 DYNA EXTERN> -160.62661 -1171.47605 0.00000 -148.21996 0.00000 DYNA PRESS> 0.00000 -374.25988 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 -957.05516 252.90910 -1209.96427 306.30481 DYNA PROP> 19.31848 -955.26490 258.91182 1.79026 265.32882 DYNA INTERN> 70.72950 116.75933 0.00000 35.61998 42.59919 DYNA EXTERN> -162.91437 -1163.08324 0.00000 -149.67466 0.00000 DYNA PRESS> 0.00000 -176.88588 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 -957.05973 246.41114 -1203.47086 298.43495 DYNA PROP> 20.53017 -955.42812 252.73327 1.63161 96.84002 DYNA INTERN> 71.35282 114.89128 0.00000 44.13587 34.50395 DYNA EXTERN> -150.89006 -1166.93292 0.00000 -150.53181 0.00000 DYNA PRESS> 0.00000 -64.56001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -948.57770 251.01424 -1199.59194 304.00990 AVER PROP> 19.35428 -946.63435 256.84617 1.94335 258.65439 AVER INTERN> 70.82312 113.42253 0.00000 45.04893 36.87441 AVER EXTERN> -151.55518 -1166.49276 0.00000 -147.71299 0.00000 AVER PRESS> 0.00000 -172.43626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 18.00000 7.85222 8.04571 12.02696 9.74437 FLUC PROP> 0.51596 7.83570 7.90582 0.29965 292.31684 FLUC INTERN> 5.95242 8.00108 0.00000 5.78222 4.48754 FLUC EXTERN> 8.84274 10.38108 0.00000 1.56216 0.00000 FLUC PRESS> 0.00000 194.87789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.52206786E-02 -2.52206786E-02 E AT STEP 0 : -934.01140 -934.01140 CORR. COEFFICIENT : -0.92915504 -0.92915504 VELOCITIES HAVE BEEN SCALED - 0.97244 OLD TEMPERATURE - 298.4350 NEW TEMPERATURE - 282.2116 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -0.65014788 VELOCITY : -1.76841967E-14 6.86645522E-15 -5.65936160E-03 ANGULAR MOMENTUM : 117.55754 448.93904 -8.03480508E-11 KINETIC ENERGY : 5.63245455E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.90133 232.56954 -1203.47086 281.67103 DYNA PROP> 20.53017 -968.79103 238.88806 2.11030 95.30118 DYNA INTERN> 71.35282 114.89128 0.00000 44.13587 34.50395 DYNA EXTERN> -150.89006 -1166.93292 0.00000 -150.53181 0.00000 DYNA PRESS> 0.00000 -63.53412 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 -971.43411 238.33619 -1209.77030 288.65518 DYNA PROP> 18.90716 -969.38859 244.05370 2.04552 564.38570 DYNA INTERN> 65.07028 113.61038 0.00000 40.69720 48.20809 DYNA EXTERN> -163.62862 -1166.82767 0.00000 -146.89995 0.00000 DYNA PRESS> 0.00000 -376.25713 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 -971.45720 248.85674 -1220.31394 301.39689 DYNA PROP> 18.61831 -969.29516 254.38857 2.16204 91.71581 DYNA INTERN> 63.45818 109.37000 0.00000 47.17930 34.44871 DYNA EXTERN> -158.81305 -1176.86798 0.00000 -139.08909 0.00000 DYNA PRESS> 0.00000 -61.14387 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> 9200 18.40000 -971.45720 248.85674 -1220.31394 301.39689 DYNA PROP> 18.61831 -969.01752 254.38857 2.43969 91.71581 DYNA INTERN> 63.45818 109.37000 0.00000 47.17930 34.44871 DYNA EXTERN> -158.81305 -1176.86798 0.00000 -139.08909 0.00000 DYNA PRESS> 0.00000 -61.14387 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 -971.29996 238.58833 -1209.88830 288.96055 DYNA PROP> 18.89989 -969.18334 244.14380 2.11663 46.03376 DYNA INTERN> 63.65668 108.73959 0.00000 47.53141 40.59575 DYNA EXTERN> -163.85006 -1167.99485 0.00000 -138.56683 0.00000 DYNA PRESS> 0.00000 -30.68917 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 -971.41509 258.08499 -1229.50008 312.57346 DYNA PROP> 18.91383 -969.21989 263.65940 2.19520 486.62751 DYNA INTERN> 71.69415 104.97523 0.00000 45.36787 34.48181 DYNA EXTERN> -168.74420 -1178.73088 0.00000 -138.54405 0.00000 DYNA PRESS> 0.00000 -324.41834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.41509 258.08499 -1229.50008 312.57346 DYNA PROP> 18.91383 -969.02064 263.65940 2.39445 486.62751 DYNA INTERN> 71.69415 104.97523 0.00000 45.36787 34.48181 DYNA EXTERN> -168.74420 -1178.73088 0.00000 -138.54405 0.00000 DYNA PRESS> 0.00000 -324.41834 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 -971.14794 256.45080 -1227.59874 310.59426 DYNA PROP> 18.65935 -969.08861 262.03067 2.05933 -109.49361 DYNA INTERN> 60.71461 113.22486 0.00000 40.48309 33.24065 DYNA EXTERN> -164.99073 -1173.57057 0.00000 -136.70065 0.00000 DYNA PRESS> 0.00000 72.99574 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 -970.82509 235.16633 -1205.99142 284.81608 DYNA PROP> 18.50429 -969.07576 241.02457 1.74933 -76.88859 DYNA INTERN> 67.61475 124.69173 0.00000 44.52790 34.76328 DYNA EXTERN> -156.97751 -1183.61952 0.00000 -136.99207 0.00000 DYNA PRESS> 0.00000 51.25906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.82509 235.16633 -1205.99142 284.81608 DYNA PROP> 18.50429 -968.41520 241.02457 2.40989 -76.88859 DYNA INTERN> 67.61475 124.69173 0.00000 44.52790 34.76328 DYNA EXTERN> -156.97751 -1183.61952 0.00000 -136.99207 0.00000 DYNA PRESS> 0.00000 51.25906 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 -971.08759 241.12891 -1212.21650 292.03751 DYNA PROP> 18.80771 -969.15780 246.84705 1.92978 -355.42277 DYNA INTERN> 68.09159 127.98811 0.00000 52.63385 31.68259 DYNA EXTERN> -160.11965 -1193.39677 0.00000 -139.09623 0.00000 DYNA PRESS> 0.00000 236.94851 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 -970.45627 240.73134 -1211.18761 291.55601 DYNA PROP> 19.85162 -969.18577 247.10260 1.27050 361.59274 DYNA INTERN> 77.31517 122.44369 0.00000 38.39768 33.00230 DYNA EXTERN> -152.59461 -1190.89753 0.00000 -138.85431 0.00000 DYNA PRESS> 0.00000 -241.06183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.45627 240.73134 -1211.18761 291.55601 DYNA PROP> 19.85162 -967.99439 247.10260 2.46188 361.59274 DYNA INTERN> 77.31517 122.44369 0.00000 38.39768 33.00230 DYNA EXTERN> -152.59461 -1190.89753 0.00000 -138.85431 0.00000 DYNA PRESS> 0.00000 -241.06183 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 -971.08841 234.72310 -1205.81151 284.27927 DYNA PROP> 19.39765 -969.16462 240.63839 1.92379 125.04735 DYNA INTERN> 84.04165 113.76534 0.00000 40.41463 39.80130 DYNA EXTERN> -157.75194 -1181.33268 0.00000 -144.74982 0.00000 DYNA PRESS> 0.00000 -83.36490 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 -971.06897 249.57493 -1220.64390 302.26671 DYNA PROP> 19.77626 -969.15873 255.61183 1.91024 924.80272 DYNA INTERN> 84.95157 114.75699 0.00000 40.17041 34.32837 DYNA EXTERN> -158.91329 -1189.82794 0.00000 -146.11002 0.00000 DYNA PRESS> 0.00000 -616.53515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -971.14462 245.54351 -1216.68813 297.38415 AVER PROP> 19.16949 -969.21191 251.34108 1.93271 244.43404 AVER INTERN> 70.56262 113.10524 0.00000 44.40772 35.80918 AVER EXTERN> -161.67372 -1178.12226 0.00000 -140.77691 0.00000 AVER PRESS> 0.00000 -162.95603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 20.00000 0.29441 8.63097 8.75615 10.45319 FLUC PROP> 0.53365 0.10365 8.47122 0.29665 266.87362 FLUC INTERN> 5.55956 8.08129 0.00000 4.53246 4.45613 FLUC EXTERN> 7.23490 8.20590 0.00000 3.92689 0.00000 FLUC PRESS> 0.00000 177.91575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.61452102E-04 2.61452102E-04 E AT STEP 0 : -969.34277 -969.34277 CORR. COEFFICIENT : 0.72814176 0.72814176 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.06897 249.57493 -1220.64390 302.26671 DYNA PROP> 19.77626 -969.38558 255.61183 1.68339 924.80272 DYNA INTERN> 84.95157 114.75699 0.00000 40.17041 34.32837 DYNA EXTERN> -158.91329 -1189.82794 0.00000 -146.11002 0.00000 DYNA PRESS> 0.00000 -616.53515 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 -971.00441 240.55102 -1211.55542 291.33761 DYNA PROP> 20.23784 -969.27157 246.79467 1.73284 509.44018 DYNA INTERN> 82.02598 117.13634 0.00000 41.09897 33.98898 DYNA EXTERN> -162.68682 -1174.09495 0.00000 -149.02392 0.00000 DYNA PRESS> 0.00000 -339.62679 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 -971.50705 242.51766 -1214.02471 293.71946 DYNA PROP> 19.47707 -969.24331 248.25273 2.26374 617.29584 DYNA INTERN> 79.17213 105.25799 0.00000 40.43469 42.71348 DYNA EXTERN> -154.49005 -1179.82306 0.00000 -147.28989 0.00000 DYNA PRESS> 0.00000 -411.53056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.50705 242.51766 -1214.02471 293.71946 DYNA PROP> 19.47707 -968.76990 248.25273 2.73715 617.29584 DYNA INTERN> 79.17213 105.25799 0.00000 40.43469 42.71348 DYNA EXTERN> -154.49005 -1179.82306 0.00000 -147.28989 0.00000 DYNA PRESS> 0.00000 -411.53056 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 -971.94492 260.21293 -1232.15785 315.15066 DYNA PROP> 18.82570 -969.25971 265.71048 2.68521 -0.42387 DYNA INTERN> 60.81016 109.42713 0.00000 45.62678 32.81478 DYNA EXTERN> -147.33432 -1189.68961 0.00000 -143.81275 0.00000 DYNA PRESS> 0.00000 0.28258 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 -971.17459 250.76816 -1221.94276 303.71186 DYNA PROP> 20.02289 -969.23881 256.90189 1.93579 -78.10360 DYNA INTERN> 75.96097 102.67055 0.00000 40.38063 37.48827 DYNA EXTERN> -159.34303 -1176.86439 0.00000 -142.23576 0.00000 DYNA PRESS> 0.00000 52.06907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.17459 250.76816 -1221.94276 303.71186 DYNA PROP> 20.02289 -969.67009 256.90189 1.50451 -78.10360 DYNA INTERN> 75.96097 102.67055 0.00000 40.38063 37.48827 DYNA EXTERN> -159.34303 -1176.86439 0.00000 -142.23576 0.00000 DYNA PRESS> 0.00000 52.06907 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 -971.14590 251.95890 -1223.10480 305.15400 DYNA PROP> 19.85127 -969.19551 258.24176 1.95040 -78.18769 DYNA INTERN> 69.13573 115.11000 0.00000 42.07094 43.14754 DYNA EXTERN> -168.95823 -1181.91401 0.00000 -141.69676 0.00000 DYNA PRESS> 0.00000 52.12513 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 -970.74695 239.36148 -1210.10844 289.89694 DYNA PROP> 19.47960 -969.20679 246.00021 1.54017 146.50345 DYNA INTERN> 52.85568 139.48250 0.00000 42.88654 34.53958 DYNA EXTERN> -155.48024 -1183.01691 0.00000 -141.37559 0.00000 DYNA PRESS> 0.00000 -97.66896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.74695 239.36148 -1210.10844 289.89694 DYNA PROP> 19.47960 -968.48610 246.00021 2.26086 146.50345 DYNA INTERN> 52.85568 139.48250 0.00000 42.88654 34.53958 DYNA EXTERN> -155.48024 -1183.01691 0.00000 -141.37559 0.00000 DYNA PRESS> 0.00000 -97.66896 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 -971.60723 245.43323 -1217.04045 297.25058 DYNA PROP> 18.87885 -969.12448 251.20600 2.48275 -20.18028 DYNA INTERN> 65.33682 105.97492 0.00000 45.80872 37.98064 DYNA EXTERN> -155.71858 -1173.69689 0.00000 -142.72608 0.00000 DYNA PRESS> 0.00000 13.45352 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 -970.80168 241.87772 -1212.67940 292.94442 DYNA PROP> 20.17759 -969.20162 248.42975 1.60006 4.60925 DYNA INTERN> 71.55209 117.32476 0.00000 44.79214 32.73702 DYNA EXTERN> -155.88043 -1179.53489 0.00000 -143.67010 0.00000 DYNA PRESS> 0.00000 -3.07283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.80168 241.87772 -1212.67940 292.94442 DYNA PROP> 20.17759 -969.41111 248.42975 1.39058 4.60925 DYNA INTERN> 71.55209 117.32476 0.00000 44.79214 32.73702 DYNA EXTERN> -155.88043 -1179.53489 0.00000 -143.67010 0.00000 DYNA PRESS> 0.00000 -3.07283 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 -971.22924 241.85934 -1213.08859 292.92216 DYNA PROP> 19.43062 -969.15731 247.89204 2.07193 990.66795 DYNA INTERN> 73.99045 113.06789 0.00000 49.59470 30.78939 DYNA EXTERN> -168.92342 -1165.75633 0.00000 -145.85127 0.00000 DYNA PRESS> 0.00000 -660.44530 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 -971.31361 262.96541 -1234.27902 318.48427 DYNA PROP> 19.15287 -969.08886 268.82443 2.22475 175.70645 DYNA INTERN> 61.95963 122.54008 0.00000 40.99434 31.14152 DYNA EXTERN> -163.95972 -1184.50728 0.00000 -142.44759 0.00000 DYNA PRESS> 0.00000 -117.13763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -971.23248 247.28639 -1218.51887 299.49500 AVER PROP> 19.60961 -969.20285 253.37210 2.02964 263.27875 AVER INTERN> 72.40573 111.69172 0.00000 45.00036 35.19942 AVER EXTERN> -161.42368 -1177.44441 0.00000 -143.94801 0.00000 AVER PRESS> 0.00000 -175.51917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 22.00000 0.31071 8.76361 8.95772 10.61384 FLUC PROP> 0.55359 0.06110 8.57609 0.33056 291.29438 FLUC INTERN> 5.84888 7.47114 0.00000 5.09708 4.16046 FLUC EXTERN> 7.80834 6.91724 0.00000 2.32286 0.00000 FLUC PRESS> 0.00000 194.19625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25356639E-04 1.25356639E-04 E AT STEP 0 : -969.26559 -969.26559 CORR. COEFFICIENT : 0.59221704 0.59221704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.31361 262.96541 -1234.27902 318.48427 DYNA PROP> 19.15287 -966.91795 268.82443 4.39566 175.70645 DYNA INTERN> 61.95963 122.54008 0.00000 40.99434 31.14152 DYNA EXTERN> -163.95972 -1184.50728 0.00000 -142.44759 0.00000 DYNA PRESS> 0.00000 -117.13763 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 -971.38278 271.64954 -1243.03232 329.00185 DYNA PROP> 19.42185 -969.01406 277.59016 2.36872 104.05328 DYNA INTERN> 73.79584 89.10741 0.00000 50.34655 33.50846 DYNA EXTERN> -164.40944 -1183.52720 0.00000 -141.85394 0.00000 DYNA PRESS> 0.00000 -69.36885 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 -971.33788 259.36908 -1230.70697 314.12866 DYNA PROP> 19.38285 -968.98569 265.20102 2.35220 44.65109 DYNA INTERN> 67.40050 110.47691 0.00000 45.05793 32.79665 DYNA EXTERN> -161.61306 -1182.42750 0.00000 -142.39841 0.00000 DYNA PRESS> 0.00000 -29.76739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97826 OLD TEMPERATURE - 314.1287 NEW TEMPERATURE - 300.6214 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.2818722 VELOCITY : 2.60346255E-14 -9.58900939E-15 -2.15893042E-02 ANGULAR MOMENTUM : 412.81510 987.96444 -2.22762040E-10 KINETIC ENERGY : 0.81967200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.38538 245.32159 -1230.70697 297.11537 DYNA PROP> 19.38285 -983.44020 251.15112 1.94518 43.41087 DYNA INTERN> 67.40050 110.47691 0.00000 45.05793 32.79665 DYNA EXTERN> -161.61306 -1182.42750 0.00000 -142.39841 0.00000 DYNA PRESS> 0.00000 -28.94058 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 -985.19266 230.61983 -1215.81249 279.30969 DYNA PROP> 19.62262 -983.26179 236.69895 1.93087 183.69361 DYNA INTERN> 77.43103 104.96665 0.00000 42.20787 35.91223 DYNA EXTERN> -157.16289 -1171.93783 0.00000 -147.22956 0.00000 DYNA PRESS> 0.00000 -122.46240 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 -985.48275 242.29681 -1227.77957 293.45199 DYNA PROP> 19.00721 -983.34412 248.10731 2.13863 53.99177 DYNA INTERN> 62.89534 111.94653 0.00000 48.29353 34.06616 DYNA EXTERN> -152.93023 -1186.76108 0.00000 -145.28982 0.00000 DYNA PRESS> 0.00000 -35.99451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03589 OLD TEMPERATURE - 293.4520 NEW TEMPERATURE - 314.8960 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.3168505 VELOCITY : -2.14576410E-14 -2.82211284E-15 -8.74273671E-03 ANGULAR MOMENTUM : -89.673893 -258.60888 1.01844487E-10 KINETIC ENERGY : 0.13441806 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -968.04927 259.73030 -1227.77957 314.56614 DYNA PROP> 19.00721 -966.11097 265.54429 1.93830 56.14218 DYNA INTERN> 62.89534 111.94653 0.00000 48.29353 34.06616 DYNA EXTERN> -152.93023 -1186.76108 0.00000 -145.28982 0.00000 DYNA PRESS> 0.00000 -37.42812 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 -967.18825 243.06886 -1210.25712 294.38704 DYNA PROP> 21.02454 -965.62816 249.88170 1.56009 194.29037 DYNA INTERN> 78.11550 127.41711 0.00000 36.94279 34.67817 DYNA EXTERN> -152.86515 -1187.77008 0.00000 -146.77545 0.00000 DYNA PRESS> 0.00000 -129.52691 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 -967.73011 243.41768 -1211.14779 294.80950 DYNA PROP> 19.98841 -965.51789 249.56403 2.21222 340.91351 DYNA INTERN> 72.17772 116.85297 0.00000 55.39754 37.44116 DYNA EXTERN> -169.60864 -1176.18487 0.00000 -147.22367 0.00000 DYNA PRESS> 0.00000 -227.27567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -967.73011 243.41768 -1211.14779 294.80950 DYNA PROP> 19.98841 -963.73510 249.56403 3.99502 340.91351 DYNA INTERN> 72.17772 116.85297 0.00000 55.39754 37.44116 DYNA EXTERN> -169.60864 -1176.18487 0.00000 -147.22367 0.00000 DYNA PRESS> 0.00000 -227.27567 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 -968.20795 249.92188 -1218.12983 302.68691 DYNA PROP> 18.97401 -965.55462 255.76149 2.65334 459.04539 DYNA INTERN> 63.10263 124.96194 0.00000 40.86751 39.02909 DYNA EXTERN> -160.76356 -1181.35416 0.00000 -143.97329 0.00000 DYNA PRESS> 0.00000 -306.03026 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 -968.01001 238.65140 -1206.66140 289.03693 DYNA PROP> 19.61655 -965.50632 244.65835 2.50368 256.08524 DYNA INTERN> 73.22075 108.88992 0.00000 43.48660 40.97241 DYNA EXTERN> -152.04267 -1179.07209 0.00000 -142.11632 0.00000 DYNA PRESS> 0.00000 -170.72349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -968.01001 238.65140 -1206.66140 289.03693 DYNA PROP> 19.61655 -964.40173 244.65835 3.60828 256.08524 DYNA INTERN> 73.22075 108.88992 0.00000 43.48660 40.97241 DYNA EXTERN> -152.04267 -1179.07209 0.00000 -142.11632 0.00000 DYNA PRESS> 0.00000 -170.72349 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 -967.76964 253.65194 -1221.42158 307.20448 DYNA PROP> 20.52794 -965.56988 260.16395 2.19976 -32.23226 DYNA INTERN> 69.32914 119.08900 0.00000 45.34524 36.50955 DYNA EXTERN> -171.15288 -1179.77865 0.00000 -140.76297 0.00000 DYNA PRESS> 0.00000 21.48817 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 -967.81802 244.74402 -1212.56204 296.41587 DYNA PROP> 20.75909 -965.54102 251.25229 2.27701 469.49145 DYNA INTERN> 75.27633 119.89911 0.00000 56.03484 31.89850 DYNA EXTERN> -163.09474 -1192.61160 0.00000 -139.96447 0.00000 DYNA PRESS> 0.00000 -312.99430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -971.88228 246.81630 -1218.69858 298.92566 AVER PROP> 19.87554 -969.80731 253.04365 2.07497 242.52900 AVER INTERN> 72.25085 114.99208 0.00000 43.95843 36.71840 AVER EXTERN> -162.74197 -1180.07949 0.00000 -143.79688 0.00000 AVER PRESS> 0.00000 -161.68600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 24.00000 6.83327 9.79417 9.97007 11.86197 FLUC PROP> 0.61899 6.87757 9.67245 0.32708 232.31117 FLUC INTERN> 5.68781 7.47995 0.00000 5.12834 4.02920 FLUC EXTERN> 7.06190 7.19386 0.00000 2.66663 0.00000 FLUC PRESS> 0.00000 154.87411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18541812E-02 1.18541812E-02 E AT STEP 0 : -975.74033 -975.74033 CORR. COEFFICIENT : 0.49756060 0.49756060 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -967.81802 244.74402 -1212.56204 296.41587 DYNA PROP> 20.75909 -964.86692 251.25229 2.95110 469.49145 DYNA INTERN> 75.27633 119.89911 0.00000 56.03484 31.89850 DYNA EXTERN> -163.09474 -1192.61160 0.00000 -139.96447 0.00000 DYNA PRESS> 0.00000 -312.99430 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 -967.94020 257.35561 -1225.29581 311.69009 DYNA PROP> 20.58423 -965.49211 263.73862 2.44809 -36.94806 DYNA INTERN> 77.97943 101.58655 0.00000 35.69674 35.35013 DYNA EXTERN> -156.92958 -1180.72210 0.00000 -138.25697 0.00000 DYNA PRESS> 0.00000 24.63204 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 -967.50816 246.97220 -1214.48036 299.11448 DYNA PROP> 21.19617 -965.54102 253.91281 1.96714 -276.59423 DYNA INTERN> 83.56200 109.18429 0.00000 41.37249 34.31825 DYNA EXTERN> -152.06649 -1191.67112 0.00000 -139.17977 0.00000 DYNA PRESS> 0.00000 184.39615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98830 OLD TEMPERATURE - 299.1145 NEW TEMPERATURE - 292.1575 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.4990558 VELOCITY : 9.23641889E-15 -1.98631239E-15 -6.01110466E-03 ANGULAR MOMENTUM : -28.566878 -149.07317 -2.29066677E-10 KINETIC ENERGY : 6.35435374E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.36496 241.11541 -1214.48036 292.02116 DYNA PROP> 21.19617 -971.05181 248.05509 2.31315 -277.16543 DYNA INTERN> 83.56200 109.18429 0.00000 41.37249 34.31825 DYNA EXTERN> -152.06649 -1191.67112 0.00000 -139.17977 0.00000 DYNA PRESS> 0.00000 184.77695 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 -974.00828 246.03347 -1220.04175 297.97755 DYNA PROP> 19.57517 -971.49066 252.20319 2.51762 174.87618 DYNA INTERN> 70.21529 120.16240 0.00000 39.62361 33.79175 DYNA EXTERN> -154.99711 -1185.37701 0.00000 -143.46067 0.00000 DYNA PRESS> 0.00000 -116.58412 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 -973.46934 249.59222 -1223.06156 302.28764 DYNA PROP> 21.01840 -971.50784 256.25296 1.96151 435.96232 DYNA INTERN> 70.64272 122.98337 0.00000 39.37675 31.71754 DYNA EXTERN> -184.68140 -1156.96932 0.00000 -146.13122 0.00000 DYNA PRESS> 0.00000 -290.64155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.46934 249.59222 -1223.06156 302.28764 DYNA PROP> 21.01840 -971.86277 256.25296 1.60657 435.96232 DYNA INTERN> 70.64272 122.98337 0.00000 39.37675 31.71754 DYNA EXTERN> -184.68140 -1156.96932 0.00000 -146.13122 0.00000 DYNA PRESS> 0.00000 -290.64155 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 -973.64235 239.71403 -1213.35638 290.32392 DYNA PROP> 20.36898 -971.45046 246.15688 2.19189 248.06479 DYNA INTERN> 75.12770 115.04792 0.00000 46.73208 36.43882 DYNA EXTERN> -173.99096 -1164.70413 0.00000 -148.00781 0.00000 DYNA PRESS> 0.00000 -165.37653 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 -973.55618 251.93277 -1225.48894 305.12235 DYNA PROP> 20.81385 -971.57197 258.50055 1.98420 468.62272 DYNA INTERN> 73.25911 98.98128 0.00000 43.32217 38.74643 DYNA EXTERN> -150.93374 -1181.14083 0.00000 -147.72335 0.00000 DYNA PRESS> 0.00000 -312.41515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12600 25.20000 -973.55618 251.93277 -1225.48894 305.12235 DYNA PROP> 20.81385 -972.40422 258.50055 1.15196 468.62272 DYNA INTERN> 73.25911 98.98128 0.00000 43.32217 38.74643 DYNA EXTERN> -150.93374 -1181.14083 0.00000 -147.72335 0.00000 DYNA PRESS> 0.00000 -312.41515 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 -973.70977 254.94926 -1228.65903 308.77571 DYNA PROP> 21.10878 -971.66628 261.85273 2.04349 403.92261 DYNA INTERN> 83.37443 103.02544 0.00000 41.67430 35.75469 DYNA EXTERN> -170.82684 -1174.82032 0.00000 -146.84074 0.00000 DYNA PRESS> 0.00000 -269.28174 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 -973.11644 227.19007 -1200.30651 275.15582 DYNA PROP> 21.85779 -971.65560 234.65691 1.46084 158.50678 DYNA INTERN> 84.89744 119.16089 0.00000 53.81751 27.62728 DYNA EXTERN> -165.12526 -1178.51227 0.00000 -142.17211 0.00000 DYNA PRESS> 0.00000 -105.67119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.11644 227.19007 -1200.30651 275.15582 DYNA PROP> 21.85779 -971.41153 234.65691 1.70491 158.50678 DYNA INTERN> 84.89744 119.16089 0.00000 53.81751 27.62728 DYNA EXTERN> -165.12526 -1178.51227 0.00000 -142.17211 0.00000 DYNA PRESS> 0.00000 -105.67119 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 -973.58105 237.47317 -1211.05422 287.60996 DYNA PROP> 21.26756 -971.58748 244.42701 1.99357 257.93694 DYNA INTERN> 78.71766 114.45830 0.00000 46.35497 35.90555 DYNA EXTERN> -167.46794 -1179.66040 0.00000 -139.36237 0.00000 DYNA PRESS> 0.00000 -171.95796 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 -974.00625 269.81215 -1243.81841 326.77654 DYNA PROP> 20.67354 -971.45398 276.39789 2.55227 487.55401 DYNA INTERN> 76.30981 107.24108 0.00000 41.27935 35.08740 DYNA EXTERN> -181.64709 -1178.90733 0.00000 -143.18162 0.00000 DYNA PRESS> 0.00000 -325.03601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -972.52680 246.71877 -1219.24557 298.80754 AVER PROP> 20.60464 -970.32999 253.30731 2.19681 257.41886 AVER INTERN> 76.40608 110.95467 0.00000 45.25523 35.51236 AVER EXTERN> -164.89613 -1179.60633 0.00000 -142.87145 0.00000 AVER PRESS> 0.00000 -171.61258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 26.00000 2.42936 9.12711 9.12730 11.05408 FLUC PROP> 0.63023 2.40504 8.94986 0.37811 263.55199 FLUC INTERN> 6.42273 7.26566 0.00000 5.71821 4.22553 FLUC EXTERN> 8.22574 8.04513 0.00000 3.57584 0.00000 FLUC PRESS> 0.00000 175.70133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.80912164E-03 -5.80912164E-03 E AT STEP 0 : -967.42252 -967.42252 CORR. COEFFICIENT : -0.69726358 -0.69726358 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -974.00625 269.81215 -1243.81841 326.77654 DYNA PROP> 20.67354 -969.40683 276.39789 4.59943 487.55401 DYNA INTERN> 76.30981 107.24108 0.00000 41.27935 35.08740 DYNA EXTERN> -181.64709 -1178.90733 0.00000 -143.18162 0.00000 DYNA PRESS> 0.00000 -325.03601 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 -973.96951 256.66449 -1230.63400 310.85306 DYNA PROP> 20.60495 -971.54271 263.27458 2.42680 -373.35010 DYNA INTERN> 68.23203 107.58588 0.00000 47.20846 42.63793 DYNA EXTERN> -154.72223 -1202.97738 0.00000 -138.59868 0.00000 DYNA PRESS> 0.00000 248.90006 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 -973.87656 258.01737 -1231.89393 312.49157 DYNA PROP> 19.97874 -971.58366 264.62297 2.29291 726.41648 DYNA INTERN> 76.22500 115.39138 0.00000 42.00844 32.02390 DYNA EXTERN> -174.31555 -1179.07489 0.00000 -144.15222 0.00000 DYNA PRESS> 0.00000 -484.27765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98009 OLD TEMPERATURE - 312.4916 NEW TEMPERATURE - 300.1695 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.7034588 VELOCITY : 1.52946622E-14 4.40936981E-15 -5.27177309E-03 ANGULAR MOMENTUM : 247.38763 64.055070 5.93843287E-10 KINETIC ENERGY : 4.88738134E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.28759 247.60634 -1231.89393 299.88250 DYNA PROP> 19.97874 -982.08469 254.20920 2.20290 725.08538 DYNA INTERN> 76.22500 115.39138 0.00000 42.00844 32.02390 DYNA EXTERN> -174.31555 -1179.07489 0.00000 -144.15222 0.00000 DYNA PRESS> 0.00000 -483.39025 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 -984.44540 245.06368 -1229.50908 296.80302 DYNA PROP> 19.80103 -982.16433 251.40910 2.28107 380.96596 DYNA INTERN> 76.84209 113.29318 0.00000 38.22444 32.46008 DYNA EXTERN> -156.23234 -1189.14268 0.00000 -144.95385 0.00000 DYNA PRESS> 0.00000 -253.97730 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 -984.04604 244.04577 -1228.09182 295.57020 DYNA PROP> 20.61195 -982.09534 250.90733 1.95070 490.22613 DYNA INTERN> 84.52483 106.95520 0.00000 40.54377 26.65093 DYNA EXTERN> -164.79920 -1178.84629 0.00000 -143.12107 0.00000 DYNA PRESS> 0.00000 -326.81742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.04604 244.04577 -1228.09182 295.57020 DYNA PROP> 20.61195 -978.91028 250.90733 5.13577 490.22613 DYNA INTERN> 84.52483 106.95520 0.00000 40.54377 26.65093 DYNA EXTERN> -164.79920 -1178.84629 0.00000 -143.12107 0.00000 DYNA PRESS> 0.00000 -326.81742 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 -984.25556 245.37428 -1229.62983 297.17919 DYNA PROP> 20.02740 -982.07952 251.83193 2.17604 197.38811 DYNA INTERN> 77.82623 107.74626 0.00000 45.96206 28.57147 DYNA EXTERN> -160.56079 -1186.43006 0.00000 -142.74500 0.00000 DYNA PRESS> 0.00000 -131.59208 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 -984.59961 251.79800 -1236.39761 304.95913 DYNA PROP> 19.02235 -982.06474 257.92439 2.53487 -0.95609 DYNA INTERN> 68.81432 114.98771 0.00000 45.67181 38.80116 DYNA EXTERN> -156.64732 -1204.99115 0.00000 -143.03413 0.00000 DYNA PRESS> 0.00000 0.63739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.59961 251.79800 -1236.39761 304.95913 DYNA PROP> 19.02235 -980.50439 257.92439 4.09522 -0.95609 DYNA INTERN> 68.81432 114.98771 0.00000 45.67181 38.80116 DYNA EXTERN> -156.64732 -1204.99115 0.00000 -143.03413 0.00000 DYNA PRESS> 0.00000 0.63739 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 -984.58546 244.71106 -1229.29652 296.37595 DYNA PROP> 19.81834 -982.08243 250.84851 2.50303 241.79195 DYNA INTERN> 63.16993 119.54441 0.00000 46.64123 37.21661 DYNA EXTERN> -178.05325 -1170.49380 0.00000 -147.32166 0.00000 DYNA PRESS> 0.00000 -161.19464 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 -984.29166 246.37679 -1230.66845 298.39336 DYNA PROP> 20.26179 -982.24659 252.85027 2.04506 -414.71892 DYNA INTERN> 68.57587 117.58462 0.00000 39.79618 31.85510 DYNA EXTERN> -157.37267 -1182.64327 0.00000 -148.46428 0.00000 DYNA PRESS> 0.00000 276.47928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.29166 246.37679 -1230.66845 298.39336 DYNA PROP> 20.26179 -984.25792 252.85027 0.03374 -414.71892 DYNA INTERN> 68.57587 117.58462 0.00000 39.79618 31.85510 DYNA EXTERN> -157.37267 -1182.64327 0.00000 -148.46428 0.00000 DYNA PRESS> 0.00000 276.47928 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 -984.00917 238.66824 -1222.67741 289.05733 DYNA PROP> 20.79587 -982.19371 245.48716 1.81546 392.26586 DYNA INTERN> 70.37168 121.66620 0.00000 40.83549 34.92959 DYNA EXTERN> -158.12449 -1180.92318 0.00000 -151.43268 0.00000 DYNA PRESS> 0.00000 -261.51057 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 -984.15745 230.29126 -1214.44871 278.91175 DYNA PROP> 20.62447 -982.28659 236.94307 1.87086 508.43858 DYNA INTERN> 75.92707 118.53133 0.00000 43.27777 34.06228 DYNA EXTERN> -158.71970 -1172.83801 0.00000 -154.68944 0.00000 DYNA PRESS> 0.00000 -338.95905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -982.20837 243.88470 -1226.09306 295.37512 AVER PROP> 20.41086 -980.02172 250.45001 2.18665 234.63905 AVER INTERN> 77.02608 112.89532 0.00000 44.02215 36.04966 AVER EXTERN> -166.13241 -1184.81185 0.00000 -145.14202 0.00000 AVER PRESS> 0.00000 -156.42603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 28.00000 4.22824 9.49452 8.61671 11.49906 FLUC PROP> 0.62203 4.24655 9.36806 0.35351 299.71596 FLUC INTERN> 6.18950 7.55229 0.00000 4.82268 4.89713 FLUC EXTERN> 7.01579 9.15319 0.00000 3.84269 0.00000 FLUC PRESS> 0.00000 199.81064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02570222E-02 -1.02570222E-02 E AT STEP 0 : -974.88808 -974.88808 CORR. COEFFICIENT : -0.69725889 -0.69725889 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.15745 230.29126 -1214.44871 278.91175 DYNA PROP> 20.62447 -984.54372 236.94307 -0.38627 508.43858 DYNA INTERN> 75.92707 118.53133 0.00000 43.27777 34.06228 DYNA EXTERN> -158.71970 -1172.83801 0.00000 -154.68944 0.00000 DYNA PRESS> 0.00000 -338.95905 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 -984.05826 246.07233 -1230.13060 298.02462 DYNA PROP> 20.46996 -982.31397 252.92845 1.74429 97.19467 DYNA INTERN> 80.35864 118.62194 0.00000 44.88849 34.10867 DYNA EXTERN> -164.22319 -1188.47963 0.00000 -155.40552 0.00000 DYNA PRESS> 0.00000 -64.79644 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 -984.40426 247.70381 -1232.10807 300.00055 DYNA PROP> 20.28755 -982.32136 254.31624 2.08290 202.81184 DYNA INTERN> 70.54682 113.50644 0.00000 36.04364 40.02365 DYNA EXTERN> -162.61960 -1174.35589 0.00000 -155.25314 0.00000 DYNA PRESS> 0.00000 -135.20789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.40426 247.70381 -1232.10807 300.00055 DYNA PROP> 20.28755 -983.47311 254.31624 0.93114 202.81184 DYNA INTERN> 70.54682 113.50644 0.00000 36.04364 40.02365 DYNA EXTERN> -162.61960 -1174.35589 0.00000 -155.25314 0.00000 DYNA PRESS> 0.00000 -135.20789 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 -984.63241 245.99947 -1230.63187 297.93637 DYNA PROP> 19.93810 -982.14229 252.18215 2.49011 -165.68764 DYNA INTERN> 73.57104 108.79369 0.00000 41.46319 42.22742 DYNA EXTERN> -159.71768 -1185.93456 0.00000 -151.03498 0.00000 DYNA PRESS> 0.00000 110.45843 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 -985.01239 265.16443 -1250.17682 321.14756 DYNA PROP> 19.22062 -982.14452 271.01977 2.86787 -15.88898 DYNA INTERN> 71.68330 107.84647 0.00000 37.48544 41.60632 DYNA EXTERN> -177.01636 -1179.84232 0.00000 -151.93965 0.00000 DYNA PRESS> 0.00000 10.59266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.01239 265.16443 -1250.17682 321.14756 DYNA PROP> 19.22062 -983.59116 271.01977 1.42123 -15.88898 DYNA INTERN> 71.68330 107.84647 0.00000 37.48544 41.60632 DYNA EXTERN> -177.01636 -1179.84232 0.00000 -151.93965 0.00000 DYNA PRESS> 0.00000 10.59266 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 -984.35278 235.55268 -1219.90546 285.28400 DYNA PROP> 20.11609 -982.23914 242.02521 2.11364 370.09834 DYNA INTERN> 70.30266 117.96597 0.00000 43.82829 44.38698 DYNA EXTERN> -168.88605 -1175.29525 0.00000 -152.20805 0.00000 DYNA PRESS> 0.00000 -246.73223 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 -984.59797 261.92230 -1246.52027 317.22093 DYNA PROP> 19.63165 -982.11460 267.97620 2.48337 301.67484 DYNA INTERN> 75.71134 88.67616 0.00000 52.23249 33.28363 DYNA EXTERN> -162.75185 -1181.92672 0.00000 -151.74530 0.00000 DYNA PRESS> 0.00000 -201.11656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.59797 261.92230 -1246.52027 317.22093 DYNA PROP> 19.63165 -981.26814 267.97620 3.32983 301.67484 DYNA INTERN> 75.71134 88.67616 0.00000 52.23249 33.28363 DYNA EXTERN> -162.75185 -1181.92672 0.00000 -151.74530 0.00000 DYNA PRESS> 0.00000 -201.11656 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 -984.25840 249.27372 -1233.53212 301.90191 DYNA PROP> 20.63640 -982.24900 255.73942 2.00940 2.79610 DYNA INTERN> 71.05222 110.76657 0.00000 38.73294 43.55364 DYNA EXTERN> -159.50617 -1184.58647 0.00000 -153.54484 0.00000 DYNA PRESS> 0.00000 -1.86407 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 -984.82312 248.36829 -1233.19141 300.80532 DYNA PROP> 19.94139 -982.33502 254.52614 2.48810 453.10861 DYNA INTERN> 80.30673 101.16575 0.00000 43.84950 36.61276 DYNA EXTERN> -155.77339 -1182.18963 0.00000 -157.16314 0.00000 DYNA PRESS> 0.00000 -302.07241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.82312 248.36829 -1233.19141 300.80532 DYNA PROP> 19.94139 -985.91921 254.52614 -1.09609 453.10861 DYNA INTERN> 80.30673 101.16575 0.00000 43.84950 36.61276 DYNA EXTERN> -155.77339 -1182.18963 0.00000 -157.16314 0.00000 DYNA PRESS> 0.00000 -302.07241 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 -984.27760 246.55639 -1230.83399 298.61087 DYNA PROP> 20.10653 -982.36918 253.18714 1.90843 -38.51910 DYNA INTERN> 65.96039 119.88573 0.00000 41.57007 37.48886 DYNA EXTERN> -159.69909 -1177.40260 0.00000 -158.63735 0.00000 DYNA PRESS> 0.00000 25.67940 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 -984.43958 248.17535 -1232.61493 300.57164 DYNA PROP> 20.00787 -982.34064 254.57116 2.09894 104.67724 DYNA INTERN> 75.73890 102.07111 0.00000 46.14872 40.59819 DYNA EXTERN> -171.68186 -1166.36269 0.00000 -159.12728 0.00000 DYNA PRESS> 0.00000 -69.78482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.40936 244.71799 -1229.12735 296.38435 AVER PROP> 20.23948 -982.25303 251.18426 2.15632 273.50194 AVER INTERN> 74.99724 111.36281 0.00000 43.52272 37.13537 AVER EXTERN> -163.48846 -1178.16133 0.00000 -154.49570 0.00000 AVER PRESS> 0.00000 -182.33463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 30.00000 0.31800 8.21190 8.39865 9.94565 FLUC PROP> 0.55983 0.07777 8.03341 0.33835 272.85915 FLUC INTERN> 5.61031 7.37204 0.00000 4.67740 4.85294 FLUC EXTERN> 6.85387 6.17437 0.00000 2.61941 0.00000 FLUC PRESS> 0.00000 181.90610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.88828283E-05 -4.88828283E-05 E AT STEP 0 : -982.22857 -982.22857 CORR. COEFFICIENT : -0.18145869 -0.18145869 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.43958 248.17535 -1232.61493 300.57164 DYNA PROP> 20.00787 -982.74521 254.57116 1.69436 104.67724 DYNA INTERN> 75.73890 102.07111 0.00000 46.14872 40.59819 DYNA EXTERN> -171.68186 -1166.36269 0.00000 -159.12728 0.00000 DYNA PRESS> 0.00000 -69.78482 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 -984.28796 240.45325 -1224.74120 291.21920 DYNA PROP> 20.30688 -982.22433 247.03472 2.06363 82.77271 DYNA INTERN> 74.38884 111.05044 0.00000 46.53833 36.96620 DYNA EXTERN> -154.37603 -1184.51395 0.00000 -154.79503 0.00000 DYNA PRESS> 0.00000 -55.18180 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 -984.49446 251.60806 -1236.10252 304.72909 DYNA PROP> 20.33018 -982.06452 258.05603 2.42994 660.01025 DYNA INTERN> 79.70334 108.59380 0.00000 35.20346 31.73361 DYNA EXTERN> -151.40089 -1187.95900 0.00000 -151.97685 0.00000 DYNA PRESS> 0.00000 -440.00683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.49446 251.60806 -1236.10252 304.72909 DYNA PROP> 20.33018 -982.53397 258.05603 1.96049 660.01025 DYNA INTERN> 79.70334 108.59380 0.00000 35.20346 31.73361 DYNA EXTERN> -151.40089 -1187.95900 0.00000 -151.97685 0.00000 DYNA PRESS> 0.00000 -440.00683 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 -984.42012 248.52259 -1232.94271 300.99219 DYNA PROP> 20.76750 -982.15824 255.02880 2.26188 380.24141 DYNA INTERN> 74.71302 122.27041 0.00000 43.28275 31.17114 DYNA EXTERN> -173.96209 -1175.17914 0.00000 -155.23881 0.00000 DYNA PRESS> 0.00000 -253.49427 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 -984.55142 247.90009 -1232.45151 300.23827 DYNA PROP> 20.39968 -982.20275 254.30893 2.34867 46.54519 DYNA INTERN> 76.77377 107.18538 0.00000 41.47642 38.71797 DYNA EXTERN> -170.59174 -1172.13239 0.00000 -153.88092 0.00000 DYNA PRESS> 0.00000 -31.03012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.55142 247.90009 -1232.45151 300.23827 DYNA PROP> 20.39968 -982.75114 254.30893 1.80028 46.54519 DYNA INTERN> 76.77377 107.18538 0.00000 41.47642 38.71797 DYNA EXTERN> -170.59174 -1172.13239 0.00000 -153.88092 0.00000 DYNA PRESS> 0.00000 -31.03012 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 -984.73070 260.33928 -1245.06998 315.30370 DYNA PROP> 20.36165 -982.11184 266.53726 2.61885 569.99520 DYNA INTERN> 81.89899 100.84853 0.00000 37.77408 31.71235 DYNA EXTERN> -172.09146 -1171.25392 0.00000 -153.95854 0.00000 DYNA PRESS> 0.00000 -379.99680 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 -984.44980 243.80850 -1228.25830 295.28284 DYNA PROP> 20.31836 -982.21942 250.26761 2.23038 -220.98520 DYNA INTERN> 72.14576 111.95198 0.00000 40.33406 35.81435 DYNA EXTERN> -146.92245 -1188.22715 0.00000 -153.35486 0.00000 DYNA PRESS> 0.00000 147.32347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.44980 243.80850 -1228.25830 295.28284 DYNA PROP> 20.31836 -985.38649 250.26761 -0.93669 -220.98520 DYNA INTERN> 72.14576 111.95198 0.00000 40.33406 35.81435 DYNA EXTERN> -146.92245 -1188.22715 0.00000 -153.35486 0.00000 DYNA PRESS> 0.00000 147.32347 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 -983.63009 237.06045 -1220.69054 287.11010 DYNA PROP> 20.98235 -982.24021 244.01390 1.38988 -45.55957 DYNA INTERN> 75.85818 112.79220 0.00000 39.11554 36.59128 DYNA EXTERN> -157.58870 -1171.15947 0.00000 -156.29957 0.00000 DYNA PRESS> 0.00000 30.37305 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 -984.87001 249.35742 -1234.22743 302.00328 DYNA PROP> 19.42558 -982.15116 255.21593 2.71885 193.07312 DYNA INTERN> 69.20493 105.33952 0.00000 43.25623 40.23330 DYNA EXTERN> -160.87433 -1173.57406 0.00000 -157.81302 0.00000 DYNA PRESS> 0.00000 -128.71541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.87001 249.35742 -1234.22743 302.00328 DYNA PROP> 19.42558 -982.93714 255.21593 1.93287 193.07312 DYNA INTERN> 69.20493 105.33952 0.00000 43.25623 40.23330 DYNA EXTERN> -160.87433 -1173.57406 0.00000 -157.81302 0.00000 DYNA PRESS> 0.00000 -128.71541 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 -984.27251 240.88792 -1225.16043 291.74565 DYNA PROP> 19.89857 -982.06820 247.08189 2.20431 -469.28370 DYNA INTERN> 65.80165 113.31066 0.00000 39.18624 37.48414 DYNA EXTERN> -151.98799 -1172.18480 0.00000 -156.77034 0.00000 DYNA PRESS> 0.00000 312.85580 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 -984.96021 248.34250 -1233.30270 300.77408 DYNA PROP> 19.34754 -982.08799 254.03726 2.87222 187.07233 DYNA INTERN> 73.94583 101.50384 0.00000 49.53892 29.97187 DYNA EXTERN> -154.15996 -1176.34659 0.00000 -157.75661 0.00000 DYNA PRESS> 0.00000 -124.71489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.33573 243.87750 -1228.21322 295.36640 AVER PROP> 20.27915 -982.18359 250.33135 2.15213 234.06593 AVER INTERN> 73.96118 113.94082 0.00000 42.65209 37.71740 AVER EXTERN> -164.19962 -1176.80553 0.00000 -155.47955 0.00000 AVER PRESS> 0.00000 -156.04395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 32.00000 0.33127 8.28329 8.48841 10.03211 FLUC PROP> 0.58313 0.06575 8.10273 0.35377 266.66587 FLUC INTERN> 5.61841 7.43920 0.00000 5.17199 4.45020 FLUC EXTERN> 6.62734 6.28035 0.00000 1.84113 0.00000 FLUC PRESS> 0.00000 177.77725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.09566846E-05 9.09566846E-05 E AT STEP 0 : -982.22912 -982.22912 CORR. COEFFICIENT : 0.39931602 0.39931602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.96021 248.34250 -1233.30270 300.77408 DYNA PROP> 19.34754 -982.16782 254.03726 2.79239 187.07233 DYNA INTERN> 73.94583 101.50384 0.00000 49.53892 29.97187 DYNA EXTERN> -154.15996 -1176.34659 0.00000 -157.75661 0.00000 DYNA PRESS> 0.00000 -124.71489 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 -984.54668 245.58715 -1230.13383 297.43700 DYNA PROP> 19.99292 -982.28007 251.86884 2.26661 928.94326 DYNA INTERN> 70.06795 121.53052 0.00000 38.11014 37.89942 DYNA EXTERN> -165.12232 -1171.13367 0.00000 -161.48589 0.00000 DYNA PRESS> 0.00000 -619.29551 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 -984.20115 247.84900 -1232.05015 300.17639 DYNA PROP> 20.46557 -982.28042 254.51211 1.92073 525.54799 DYNA INTERN> 81.95656 117.86124 0.00000 44.17752 27.57641 DYNA EXTERN> -161.33223 -1182.63951 0.00000 -159.65016 0.00000 DYNA PRESS> 0.00000 -350.36533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.20115 247.84900 -1232.05015 300.17639 DYNA PROP> 20.46557 -982.89777 254.51211 1.30338 525.54799 DYNA INTERN> 81.95656 117.86124 0.00000 44.17752 27.57641 DYNA EXTERN> -161.33223 -1182.63951 0.00000 -159.65016 0.00000 DYNA PRESS> 0.00000 -350.36533 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 -983.94075 245.73058 -1229.67132 297.61071 DYNA PROP> 20.29444 -982.16302 252.38498 1.77773 -240.04823 DYNA INTERN> 76.27736 121.18651 0.00000 48.50184 31.88767 DYNA EXTERN> -178.40936 -1175.06706 0.00000 -154.04828 0.00000 DYNA PRESS> 0.00000 160.03215 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 -984.20702 244.18437 -1228.39139 295.73807 DYNA PROP> 19.74201 -982.03159 250.46732 2.17542 17.51730 DYNA INTERN> 62.51287 125.81265 0.00000 43.37314 35.97010 DYNA EXTERN> -167.33235 -1178.11506 0.00000 -150.61276 0.00000 DYNA PRESS> 0.00000 -11.67820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.20702 244.18437 -1228.39139 295.73807 DYNA PROP> 19.74201 -981.46214 250.46732 2.74488 17.51730 DYNA INTERN> 62.51287 125.81265 0.00000 43.37314 35.97010 DYNA EXTERN> -167.33235 -1178.11506 0.00000 -150.61276 0.00000 DYNA PRESS> 0.00000 -11.67820 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 -984.50713 254.82264 -1239.32977 308.62235 DYNA PROP> 19.83805 -981.94294 260.80861 2.56419 10.65636 DYNA INTERN> 66.87711 113.84654 0.00000 40.05926 32.71825 DYNA EXTERN> -170.41832 -1172.78690 0.00000 -149.62571 0.00000 DYNA PRESS> 0.00000 -7.10424 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 -984.40846 254.15764 -1238.56610 307.81695 DYNA PROP> 20.41595 -982.09143 260.54437 2.31702 71.58121 DYNA INTERN> 72.04781 122.02643 0.00000 42.67325 35.85236 DYNA EXTERN> -157.07506 -1199.49643 0.00000 -154.59447 0.00000 DYNA PRESS> 0.00000 -47.72081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.40846 254.15764 -1238.56610 307.81695 DYNA PROP> 20.41595 -982.04669 260.54437 2.36177 71.58121 DYNA INTERN> 72.04781 122.02643 0.00000 42.67325 35.85236 DYNA EXTERN> -157.07506 -1199.49643 0.00000 -154.59447 0.00000 DYNA PRESS> 0.00000 -47.72081 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 -984.35507 232.77060 -1217.12567 281.91455 DYNA PROP> 20.35135 -982.08843 239.29188 2.26665 581.44256 DYNA INTERN> 84.84903 116.85610 0.00000 43.06522 39.05633 DYNA EXTERN> -165.62966 -1179.00346 0.00000 -156.31923 0.00000 DYNA PRESS> 0.00000 -387.62837 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 -984.51902 246.26692 -1230.78594 298.26029 DYNA PROP> 20.36115 -982.22554 252.92416 2.29349 617.75642 DYNA INTERN> 72.81882 111.95301 0.00000 39.86122 36.48452 DYNA EXTERN> -164.28389 -1166.96857 0.00000 -160.65104 0.00000 DYNA PRESS> 0.00000 -411.83761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.51902 246.26692 -1230.78594 298.26029 DYNA PROP> 20.36115 -981.66943 252.92416 2.84959 617.75642 DYNA INTERN> 72.81882 111.95301 0.00000 39.86122 36.48452 DYNA EXTERN> -164.28389 -1166.96857 0.00000 -160.65104 0.00000 DYNA PRESS> 0.00000 -411.83761 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 -984.48088 241.32868 -1225.80955 292.27946 DYNA PROP> 21.19937 -982.15829 248.28339 2.32259 378.46361 DYNA INTERN> 70.87947 108.69607 0.00000 49.85814 46.06090 DYNA EXTERN> -171.17500 -1169.95863 0.00000 -160.17051 0.00000 DYNA PRESS> 0.00000 -252.30907 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 -984.47171 253.57176 -1238.04347 307.10737 DYNA PROP> 20.91375 -982.27974 260.51934 2.19197 315.25754 DYNA INTERN> 79.78054 118.56947 0.00000 33.46111 34.47198 DYNA EXTERN> -170.93162 -1181.17261 0.00000 -152.22234 0.00000 DYNA PRESS> 0.00000 -210.17169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.33952 244.31945 -1228.65897 295.90166 AVER PROP> 20.42319 -982.15871 250.86607 2.18081 265.06795 AVER INTERN> 75.62500 113.15177 0.00000 43.47133 38.28345 AVER EXTERN> -164.82821 -1177.99342 0.00000 -156.36888 0.00000 AVER PRESS> 0.00000 -176.71197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 34.00000 0.32973 8.36202 8.54904 10.12746 FLUC PROP> 0.62552 0.09893 8.17478 0.33376 242.99599 FLUC INTERN> 5.69394 7.33212 0.00000 4.18951 4.03439 FLUC EXTERN> 6.75882 7.11160 0.00000 3.89141 0.00000 FLUC PRESS> 0.00000 161.99733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06615534E-06 2.06615534E-06 E AT STEP 0 : -982.15975 -982.15975 CORR. COEFFICIENT : 6.02908109E-03 6.02908109E-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> 17000 34.00000 -984.47171 253.57176 -1238.04347 307.10737 DYNA PROP> 20.91375 -983.71648 260.51934 0.75523 315.25754 DYNA INTERN> 79.78054 118.56947 0.00000 33.46111 34.47198 DYNA EXTERN> -170.93162 -1181.17261 0.00000 -152.22234 0.00000 DYNA PRESS> 0.00000 -210.17169 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 -984.46334 240.07211 -1224.53545 290.75760 DYNA PROP> 20.38198 -982.09994 246.92690 2.36339 335.79997 DYNA INTERN> 71.85981 123.77577 0.00000 40.75470 41.36473 DYNA EXTERN> -175.11740 -1177.71130 0.00000 -149.46175 0.00000 DYNA PRESS> 0.00000 -223.86665 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 -984.26242 243.27500 -1227.53742 294.63669 DYNA PROP> 20.76982 -982.08362 250.17257 2.17880 105.19193 DYNA INTERN> 80.66547 120.42812 0.00000 42.33260 37.59054 DYNA EXTERN> -170.98270 -1188.16248 0.00000 -149.40897 0.00000 DYNA PRESS> 0.00000 -70.12796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.26242 243.27500 -1227.53742 294.63669 DYNA PROP> 20.76982 -980.93240 250.17257 3.33002 105.19193 DYNA INTERN> 80.66547 120.42812 0.00000 42.33260 37.59054 DYNA EXTERN> -170.98270 -1188.16248 0.00000 -149.40897 0.00000 DYNA PRESS> 0.00000 -70.12796 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 -985.09012 251.35418 -1236.44430 304.42161 DYNA PROP> 19.84442 -982.09946 257.52412 2.99066 -18.46566 DYNA INTERN> 70.04559 104.93305 0.00000 45.36157 45.32475 DYNA EXTERN> -153.41388 -1193.05276 0.00000 -155.64262 0.00000 DYNA PRESS> 0.00000 12.31044 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 -984.73083 243.51708 -1228.24790 294.92989 DYNA PROP> 20.83516 -982.25451 249.94130 2.47632 -89.58011 DYNA INTERN> 75.37982 117.37771 0.00000 43.09665 38.30538 DYNA EXTERN> -164.78228 -1180.44430 0.00000 -157.18087 0.00000 DYNA PRESS> 0.00000 59.72007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.73083 243.51708 -1228.24790 294.92989 DYNA PROP> 20.83516 -983.69848 249.94130 1.03234 -89.58011 DYNA INTERN> 75.37982 117.37771 0.00000 43.09665 38.30538 DYNA EXTERN> -164.78228 -1180.44430 0.00000 -157.18087 0.00000 DYNA PRESS> 0.00000 59.72007 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 -984.05475 240.21890 -1224.27365 290.93537 DYNA PROP> 20.70174 -982.16413 247.24887 1.89062 168.33259 DYNA INTERN> 67.62739 121.71915 0.00000 45.56692 44.35858 DYNA EXTERN> -164.39932 -1185.74926 0.00000 -153.39711 0.00000 DYNA PRESS> 0.00000 -112.22173 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 -983.48075 232.60351 -1216.08426 281.71219 DYNA PROP> 22.02778 -982.25807 240.24981 1.22268 443.34822 DYNA INTERN> 78.31976 116.61281 0.00000 44.10360 43.89864 DYNA EXTERN> -160.38943 -1183.97544 0.00000 -154.65419 0.00000 DYNA PRESS> 0.00000 -295.56548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.48075 232.60351 -1216.08426 281.71219 DYNA PROP> 22.02778 -980.26190 240.24981 3.21885 443.34822 DYNA INTERN> 78.31976 116.61281 0.00000 44.10360 43.89864 DYNA EXTERN> -160.38943 -1183.97544 0.00000 -154.65419 0.00000 DYNA PRESS> 0.00000 -295.56548 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 -984.60266 238.59214 -1223.19479 288.96516 DYNA PROP> 20.79210 -982.21687 245.32603 2.38579 333.96525 DYNA INTERN> 79.06741 109.87093 0.00000 51.73596 34.46853 DYNA EXTERN> -161.11042 -1181.14789 0.00000 -156.07931 0.00000 DYNA PRESS> 0.00000 -222.64350 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 -984.44600 230.69608 -1215.14208 279.40204 DYNA PROP> 20.87467 -982.27450 237.54491 2.17150 -637.72843 DYNA INTERN> 68.30882 130.01877 0.00000 47.21457 39.73699 DYNA EXTERN> -166.90482 -1178.23621 0.00000 -155.28021 0.00000 DYNA PRESS> 0.00000 425.15229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.44600 230.69608 -1215.14208 279.40204 DYNA PROP> 20.87467 -980.40102 237.54491 4.04498 -637.72843 DYNA INTERN> 68.30882 130.01877 0.00000 47.21457 39.73699 DYNA EXTERN> -166.90482 -1178.23621 0.00000 -155.28021 0.00000 DYNA PRESS> 0.00000 425.15229 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 -984.74381 240.34289 -1225.08670 291.08555 DYNA PROP> 20.40605 -982.25490 246.67496 2.48891 -17.28665 DYNA INTERN> 78.32515 102.11667 0.00000 48.47636 46.62712 DYNA EXTERN> -156.40446 -1188.11204 0.00000 -156.11550 0.00000 DYNA PRESS> 0.00000 11.52444 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 -984.17982 253.51541 -1237.69523 307.03913 DYNA PROP> 20.87352 -982.29863 260.16920 1.88119 582.88521 DYNA INTERN> 74.52864 109.18337 0.00000 40.08632 43.45094 DYNA EXTERN> -170.38926 -1177.01505 0.00000 -157.54021 0.00000 DYNA PRESS> 0.00000 -388.59014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.45019 244.09567 -1228.54586 295.63063 AVER PROP> 20.73829 -982.20795 250.82427 2.24224 244.16331 AVER INTERN> 76.72379 115.47146 0.00000 43.85572 39.03494 AVER EXTERN> -165.23859 -1183.92712 0.00000 -154.46607 0.00000 AVER PRESS> 0.00000 -162.77554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 36.00000 0.33994 7.83523 8.05105 9.48946 FLUC PROP> 0.58547 0.07973 7.61969 0.36353 269.40627 FLUC INTERN> 6.05064 7.19842 0.00000 5.18186 4.35695 FLUC EXTERN> 7.30134 6.47744 0.00000 2.90818 0.00000 FLUC PRESS> 0.00000 179.60418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43089860E-04 -1.43089860E-04 E AT STEP 0 : -982.13633 -982.13633 CORR. COEFFICIENT : -0.51805127 -0.51805127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.17982 253.51541 -1237.69523 307.03913 DYNA PROP> 20.87352 -985.39129 260.16920 -1.21147 582.88521 DYNA INTERN> 74.52864 109.18337 0.00000 40.08632 43.45094 DYNA EXTERN> -170.38926 -1177.01505 0.00000 -157.54021 0.00000 DYNA PRESS> 0.00000 -388.59014 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 -984.39080 245.62422 -1230.01502 297.48190 DYNA PROP> 20.62232 -982.13990 252.23966 2.25090 142.45097 DYNA INTERN> 82.51178 105.25751 0.00000 49.09243 44.47890 DYNA EXTERN> -176.10605 -1178.61897 0.00000 -156.63062 0.00000 DYNA PRESS> 0.00000 -94.96731 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 -984.87928 250.60841 -1235.48769 303.51839 DYNA PROP> 20.45199 -982.13857 256.87101 2.74071 410.15742 DYNA INTERN> 82.85221 105.43240 0.00000 48.49128 38.40493 DYNA EXTERN> -167.96619 -1185.99632 0.00000 -156.70600 0.00000 DYNA PRESS> 0.00000 -273.43828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.87928 250.60841 -1235.48769 303.51839 DYNA PROP> 20.45199 -982.83358 256.87101 2.04570 410.15742 DYNA INTERN> 82.85221 105.43240 0.00000 48.49128 38.40493 DYNA EXTERN> -167.96619 -1185.99632 0.00000 -156.70600 0.00000 DYNA PRESS> 0.00000 -273.43828 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 -983.86624 241.29541 -1225.16165 292.23917 DYNA PROP> 21.19417 -982.09006 248.41892 1.77618 161.90417 DYNA INTERN> 82.16794 116.13582 0.00000 48.72234 34.90850 DYNA EXTERN> -175.96168 -1171.94441 0.00000 -159.19017 0.00000 DYNA PRESS> 0.00000 -107.93611 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 -984.17364 245.52509 -1229.69873 297.36185 DYNA PROP> 20.83029 -982.16336 252.28243 2.01028 108.58323 DYNA INTERN> 76.36848 103.98197 0.00000 37.33754 42.86273 DYNA EXTERN> -165.17751 -1164.83211 0.00000 -160.23983 0.00000 DYNA PRESS> 0.00000 -72.38882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.17364 245.52509 -1229.69873 297.36185 DYNA PROP> 20.83029 -982.71051 252.28243 1.46313 108.58323 DYNA INTERN> 76.36848 103.98197 0.00000 37.33754 42.86273 DYNA EXTERN> -165.17751 -1164.83211 0.00000 -160.23983 0.00000 DYNA PRESS> 0.00000 -72.38882 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 -984.12031 231.53689 -1215.65719 280.42037 DYNA PROP> 20.99335 -982.19876 238.42896 1.92154 -221.62030 DYNA INTERN> 79.42488 112.87051 0.00000 50.86713 42.14566 DYNA EXTERN> -151.70762 -1189.60321 0.00000 -159.65453 0.00000 DYNA PRESS> 0.00000 147.74687 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 -984.59302 255.34924 -1239.94226 309.26013 DYNA PROP> 20.06779 -982.04964 261.83964 2.54338 327.59298 DYNA INTERN> 70.13344 104.11074 0.00000 46.51030 41.64825 DYNA EXTERN> -171.67769 -1171.34679 0.00000 -159.32051 0.00000 DYNA PRESS> 0.00000 -218.39532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.59302 255.34924 -1239.94226 309.26013 DYNA PROP> 20.06779 -980.43785 261.83964 4.15517 327.59298 DYNA INTERN> 70.13344 104.11074 0.00000 46.51030 41.64825 DYNA EXTERN> -171.67769 -1171.34679 0.00000 -159.32051 0.00000 DYNA PRESS> 0.00000 -218.39532 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 -984.24065 246.41644 -1230.65708 298.44137 DYNA PROP> 21.33908 -982.15313 253.23631 2.08751 362.13187 DYNA INTERN> 84.90705 111.02841 0.00000 38.50884 37.27080 DYNA EXTERN> -168.81515 -1174.54859 0.00000 -159.00844 0.00000 DYNA PRESS> 0.00000 -241.42125 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 -984.36201 250.50544 -1234.86745 303.39368 DYNA PROP> 20.36728 -981.93395 256.82505 2.42806 -378.19810 DYNA INTERN> 73.19005 107.48036 0.00000 53.10788 37.63396 DYNA EXTERN> -176.95501 -1178.29873 0.00000 -151.02596 0.00000 DYNA PRESS> 0.00000 252.13207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.36201 250.50544 -1234.86745 303.39368 DYNA PROP> 20.36728 -980.99591 256.82505 3.36609 -378.19810 DYNA INTERN> 73.19005 107.48036 0.00000 53.10788 37.63396 DYNA EXTERN> -176.95501 -1178.29873 0.00000 -151.02596 0.00000 DYNA PRESS> 0.00000 252.13207 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 -984.24014 250.35673 -1234.59686 303.21356 DYNA PROP> 20.52041 -982.03276 256.97553 2.20738 483.08680 DYNA INTERN> 70.11282 123.12659 0.00000 41.94819 33.93743 DYNA EXTERN> -170.99094 -1183.08530 0.00000 -149.64565 0.00000 DYNA PRESS> 0.00000 -322.05787 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 -984.49678 249.57157 -1234.06835 302.26264 DYNA PROP> 20.35524 -981.98469 255.92634 2.51208 511.53167 DYNA INTERN> 70.99055 115.75358 0.00000 42.42383 43.68612 DYNA EXTERN> -173.26204 -1185.84291 0.00000 -147.81748 0.00000 DYNA PRESS> 0.00000 -341.02112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.32452 244.54008 -1228.86460 296.16888 AVER PROP> 20.53711 -982.10759 251.18801 2.21692 245.64489 AVER INTERN> 76.28283 113.53824 0.00000 44.05883 38.36696 AVER EXTERN> -167.30568 -1177.53619 0.00000 -156.26959 0.00000 AVER PRESS> 0.00000 -163.76326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 38.00000 0.36285 8.17123 8.39661 9.89640 FLUC PROP> 0.62649 0.09177 7.93746 0.38204 258.27551 FLUC INTERN> 5.94824 6.89548 0.00000 4.26384 4.56648 FLUC EXTERN> 7.53166 7.82478 0.00000 4.30109 0.00000 FLUC PRESS> 0.00000 172.18367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21151895E-04 2.21151895E-04 E AT STEP 0 : -982.21828 -982.21828 CORR. COEFFICIENT : 0.69569553 0.69569553 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.49678 249.57157 -1234.06835 302.26264 DYNA PROP> 20.35524 -983.59146 255.92634 0.90531 511.53167 DYNA INTERN> 70.99055 115.75358 0.00000 42.42383 43.68612 DYNA EXTERN> -173.26204 -1185.84291 0.00000 -147.81748 0.00000 DYNA PRESS> 0.00000 -341.02112 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 -984.02517 234.61758 -1218.64275 284.15147 DYNA PROP> 20.45799 -982.10738 241.18713 1.91779 -64.88216 DYNA INTERN> 87.59062 120.31120 0.00000 34.00858 35.87602 DYNA EXTERN> -164.26413 -1180.48124 0.00000 -151.68380 0.00000 DYNA PRESS> 0.00000 43.25478 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 -984.23375 242.63932 -1226.87307 293.86681 DYNA PROP> 20.03297 -982.13267 249.25313 2.10108 354.14805 DYNA INTERN> 71.72464 126.74981 0.00000 42.80847 32.23729 DYNA EXTERN> -174.80696 -1172.79438 0.00000 -152.79195 0.00000 DYNA PRESS> 0.00000 -236.09870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.23375 242.63932 -1226.87307 293.86681 DYNA PROP> 20.03297 -982.33886 249.25313 1.89489 354.14805 DYNA INTERN> 71.72464 126.74981 0.00000 42.80847 32.23729 DYNA EXTERN> -174.80696 -1172.79438 0.00000 -152.79195 0.00000 DYNA PRESS> 0.00000 -236.09870 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 -984.56989 237.98358 -1222.55347 288.22812 DYNA PROP> 19.39176 -982.05037 244.29192 2.51952 260.20970 DYNA INTERN> 67.30632 101.95256 0.00000 54.00801 40.29263 DYNA EXTERN> -163.57378 -1172.52094 0.00000 -150.01828 0.00000 DYNA PRESS> 0.00000 -173.47314 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 -983.99262 234.48326 -1218.47588 283.98880 DYNA PROP> 20.91545 -982.05768 241.42611 1.93494 580.99045 DYNA INTERN> 84.50017 115.21144 0.00000 39.71528 29.52159 DYNA EXTERN> -159.38018 -1180.38077 0.00000 -147.66342 0.00000 DYNA PRESS> 0.00000 -387.32696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.05231 OLD TEMPERATURE - 283.9888 NEW TEMPERATURE - 314.4753 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6333334 VELOCITY : -4.51671105E-14 1.19164854E-14 1.64528954E-02 ANGULAR MOMENTUM : 282.17695 -470.10795 7.61237383E-12 KINETIC ENERGY : 0.47604443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -960.24275 258.23314 -1218.47588 312.75289 DYNA PROP> 20.91545 -957.92251 265.18089 2.32024 583.92959 DYNA INTERN> 84.50017 115.21144 0.00000 39.71528 29.52159 DYNA EXTERN> -159.38018 -1180.38077 0.00000 -147.66342 0.00000 DYNA PRESS> 0.00000 -389.28639 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 -960.70315 273.33994 -1234.04309 331.04914 DYNA PROP> 20.44544 -957.85254 280.03816 2.85061 19.73295 DYNA INTERN> 73.22181 107.90029 0.00000 42.15311 31.41802 DYNA EXTERN> -154.06429 -1187.13808 0.00000 -147.53396 0.00000 DYNA PRESS> 0.00000 -13.15530 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 -960.25334 256.74977 -1217.00312 310.95635 DYNA PROP> 20.47469 -957.79537 263.30965 2.45797 -155.80094 DYNA INTERN> 76.48375 119.09522 0.00000 51.33168 32.46787 DYNA EXTERN> -161.33364 -1188.61897 0.00000 -146.42903 0.00000 DYNA PRESS> 0.00000 103.86729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97886 OLD TEMPERATURE - 310.9564 NEW TEMPERATURE - 297.9466 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6331084 VELOCITY : -1.06872483E-14 -5.25457689E-15 4.87387882E-04 ANGULAR MOMENTUM : 166.82298 184.15433 -6.81969912E-11 KINETIC ENERGY : 4.17745964E-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> 19600 39.20000 -971.11651 245.88660 -1217.00312 297.79968 DYNA PROP> 20.47469 -968.93132 252.44391 2.18520 -156.91794 DYNA INTERN> 76.48375 119.09522 0.00000 51.33168 32.46787 DYNA EXTERN> -161.33364 -1188.61897 0.00000 -146.42903 0.00000 DYNA PRESS> 0.00000 104.61196 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 -971.07046 246.62173 -1217.69218 298.69001 DYNA PROP> 20.72771 -968.93048 253.44005 2.13997 451.12536 DYNA INTERN> 84.16020 113.73134 0.00000 47.68525 40.34359 DYNA EXTERN> -171.27925 -1185.14280 0.00000 -147.19053 0.00000 DYNA PRESS> 0.00000 -300.75024 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 -970.65794 247.75915 -1218.41709 300.06757 DYNA PROP> 21.34959 -968.94099 254.84166 1.71695 124.18140 DYNA INTERN> 81.71429 110.18417 0.00000 47.01558 43.16058 DYNA EXTERN> -158.14957 -1196.16853 0.00000 -146.17361 0.00000 DYNA PRESS> 0.00000 -82.78760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.65794 247.75915 -1218.41709 300.06757 DYNA PROP> 21.34959 -968.14944 254.84166 2.50849 124.18140 DYNA INTERN> 81.71429 110.18417 0.00000 47.01558 43.16058 DYNA EXTERN> -158.14957 -1196.16853 0.00000 -146.17361 0.00000 DYNA PRESS> 0.00000 -82.78760 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 -971.24776 252.85304 -1224.10080 306.23691 DYNA PROP> 20.23360 -968.94131 259.39315 2.30645 440.63532 DYNA INTERN> 83.41904 112.10561 0.00000 49.91446 32.49994 DYNA EXTERN> -168.42082 -1181.04708 0.00000 -152.57195 0.00000 DYNA PRESS> 0.00000 -293.75688 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 -971.60957 258.67151 -1230.28109 313.28382 DYNA PROP> 19.80108 -968.92951 264.93152 2.68006 444.56923 DYNA INTERN> 75.10573 109.18586 0.00000 39.09926 36.36637 DYNA EXTERN> -159.47395 -1176.19381 0.00000 -154.37053 0.00000 DYNA PRESS> 0.00000 -296.37949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -974.20451 246.40924 -1220.61376 298.43266 AVER PROP> 20.57643 -971.96939 253.11120 2.23512 255.41429 AVER INTERN> 77.58552 114.72974 0.00000 45.27052 36.86972 AVER EXTERN> -164.96367 -1180.87986 0.00000 -149.22573 0.00000 AVER PRESS> 0.00000 -170.27620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 40.00000 9.13405 10.60890 10.00373 12.84871 FLUC PROP> 0.64230 9.18022 10.49856 0.39949 255.51792 FLUC INTERN> 6.04442 6.95611 0.00000 5.89719 4.35660 FLUC EXTERN> 7.32247 7.19215 0.00000 2.66785 0.00000 FLUC PRESS> 0.00000 170.34528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88905475E-02 1.88905475E-02 E AT STEP 0 : -981.42411 -981.42411 CORR. COEFFICIENT : 0.59401932 0.59401932 VELOCITIES HAVE BEEN SCALED - 0.98641 OLD TEMPERATURE - 313.2838 NEW TEMPERATURE - 304.8270 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6553589 VELOCITY : -8.73537423E-15 -6.99726408E-15 -4.40083300E-03 ANGULAR MOMENTUM : 257.99034 327.18325 1.34138938E-10 KINETIC ENERGY : 3.40590544E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.93930 251.34179 -1230.28109 304.40659 DYNA PROP> 19.80108 -976.85346 257.59928 2.08585 443.51287 DYNA INTERN> 75.10573 109.18586 0.00000 39.09926 36.36637 DYNA EXTERN> -159.47395 -1176.19381 0.00000 -154.37053 0.00000 DYNA PRESS> 0.00000 -295.67525 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 -978.41967 241.35903 -1219.77870 292.31622 DYNA PROP> 20.92927 -976.52589 248.10144 1.89378 797.81512 DYNA INTERN> 85.87431 116.78118 0.00000 47.95292 35.61940 DYNA EXTERN> -167.98929 -1180.21457 0.00000 -157.80266 0.00000 DYNA PRESS> 0.00000 -531.87675 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 -978.20225 252.07212 -1230.27436 305.29112 DYNA PROP> 20.83251 -976.39085 259.03399 1.81139 -36.51134 DYNA INTERN> 82.07491 113.38555 0.00000 42.30880 34.67946 DYNA EXTERN> -165.84452 -1181.18580 0.00000 -155.69276 0.00000 DYNA PRESS> 0.00000 24.34089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.20225 252.07212 -1230.27436 305.29112 DYNA PROP> 20.83251 -973.94435 259.03399 4.25790 -36.51134 DYNA INTERN> 82.07491 113.38555 0.00000 42.30880 34.67946 DYNA EXTERN> -165.84452 -1181.18580 0.00000 -155.69276 0.00000 DYNA PRESS> 0.00000 24.34089 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 -978.59540 239.60865 -1218.20405 290.19629 DYNA PROP> 20.46319 -976.50966 246.15702 2.08574 -60.37968 DYNA INTERN> 76.10632 117.26992 0.00000 40.59618 38.05347 DYNA EXTERN> -169.96434 -1167.96458 0.00000 -152.30102 0.00000 DYNA PRESS> 0.00000 40.25312 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 -978.52556 255.29198 -1233.81754 309.19078 DYNA PROP> 20.05909 -976.46204 261.87028 2.06352 233.21584 DYNA INTERN> 69.15415 116.13660 0.00000 35.69480 43.54195 DYNA EXTERN> -167.65472 -1179.35175 0.00000 -151.33856 0.00000 DYNA PRESS> 0.00000 -155.47722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.52556 255.29198 -1233.81754 309.19078 DYNA PROP> 20.05909 -977.77096 261.87028 0.75460 233.21584 DYNA INTERN> 69.15415 116.13660 0.00000 35.69480 43.54195 DYNA EXTERN> -167.65472 -1179.35175 0.00000 -151.33856 0.00000 DYNA PRESS> 0.00000 -155.47722 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 -978.37440 222.31476 -1200.68915 269.25120 DYNA PROP> 20.78597 -976.41471 229.07008 1.95969 58.55729 DYNA INTERN> 73.30502 133.27519 0.00000 46.97203 52.90610 DYNA EXTERN> -169.75114 -1187.80704 0.00000 -149.58931 0.00000 DYNA PRESS> 0.00000 -39.03820 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 -979.27506 248.54938 -1227.82444 301.02464 DYNA PROP> 19.76505 -976.44138 254.69802 2.83368 266.16268 DYNA INTERN> 67.70566 122.18848 0.00000 40.18974 39.06195 DYNA EXTERN> -159.61176 -1180.41278 0.00000 -156.94573 0.00000 DYNA PRESS> 0.00000 -177.44178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.27506 248.54938 -1227.82444 301.02464 DYNA PROP> 19.76505 -978.90079 254.69802 0.37426 266.16268 DYNA INTERN> 67.70566 122.18848 0.00000 40.18974 39.06195 DYNA EXTERN> -159.61176 -1180.41278 0.00000 -156.94573 0.00000 DYNA PRESS> 0.00000 -177.44178 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 -978.53084 244.11956 -1222.65040 295.65957 DYNA PROP> 21.06269 -976.44003 251.02877 2.09082 459.58241 DYNA INTERN> 83.67840 119.56302 0.00000 40.75463 44.18520 DYNA EXTERN> -174.17254 -1179.28530 0.00000 -157.37381 0.00000 DYNA PRESS> 0.00000 -306.38827 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 -979.23223 251.79914 -1231.03138 304.96051 DYNA PROP> 19.78932 -976.44002 258.19825 2.79222 346.49326 DYNA INTERN> 64.48538 146.06326 0.00000 36.60250 36.23860 DYNA EXTERN> -178.44409 -1176.90972 0.00000 -159.06730 0.00000 DYNA PRESS> 0.00000 -230.99551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.23223 251.79914 -1231.03138 304.96051 DYNA PROP> 19.78932 -979.78557 258.19825 -0.55334 346.49326 DYNA INTERN> 64.48538 146.06326 0.00000 36.60250 36.23860 DYNA EXTERN> -178.44409 -1176.90972 0.00000 -159.06730 0.00000 DYNA PRESS> 0.00000 -230.99551 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 -978.76562 243.78413 -1222.54976 295.25333 DYNA PROP> 20.94784 -976.36926 250.47302 2.39636 620.69006 DYNA INTERN> 73.44858 124.95273 0.00000 41.29578 37.94610 DYNA EXTERN> -164.01541 -1178.98839 0.00000 -157.18914 0.00000 DYNA PRESS> 0.00000 -413.79337 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 -978.89642 258.46875 -1237.36517 313.03824 DYNA PROP> 20.30576 -976.23944 264.94181 2.65698 3.22441 DYNA INTERN> 70.95993 116.15336 0.00000 40.52504 36.27488 DYNA EXTERN> -164.23819 -1187.42828 0.00000 -149.61190 0.00000 DYNA PRESS> 0.00000 -2.14961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.63992 246.48390 -1225.12382 298.52308 AVER PROP> 20.56461 -976.41942 253.14712 2.22050 257.89894 AVER INTERN> 78.16191 115.92686 0.00000 42.97770 38.07054 AVER EXTERN> -165.23826 -1180.18631 0.00000 -154.83626 0.00000 AVER PRESS> 0.00000 -171.93263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 42.00000 0.39277 9.31849 9.55104 11.28586 FLUC PROP> 0.70749 0.06930 9.11884 0.42702 248.28797 FLUC INTERN> 6.51789 7.41301 0.00000 4.97557 4.40912 FLUC EXTERN> 5.78595 6.11478 0.00000 3.21000 0.00000 FLUC PRESS> 0.00000 165.52531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.86114376E-05 9.86114376E-05 E AT STEP 0 : -976.46877 -976.46877 CORR. COEFFICIENT : 0.41079273 0.41079273 VELOCITIES HAVE BEEN SCALED - 0.98699 OLD TEMPERATURE - 313.0382 NEW TEMPERATURE - 304.9451 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.1456777 VELOCITY : -5.27440024E-15 1.19924960E-15 -1.74940323E-02 ANGULAR MOMENTUM : 168.08776 400.38942 -1.89664725E-10 KINETIC ENERGY : 0.53819871 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.46827 250.89689 -1237.36517 303.86777 DYNA PROP> 20.30576 -984.31431 257.36805 2.15396 2.41373 DYNA INTERN> 70.95993 116.15336 0.00000 40.52504 36.27488 DYNA EXTERN> -164.23819 -1187.42828 0.00000 -149.61190 0.00000 DYNA PRESS> 0.00000 -1.60915 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 -985.81660 236.99153 -1222.80813 287.02662 DYNA PROP> 21.65688 -984.04296 243.99815 1.77364 269.20739 DYNA INTERN> 82.14512 118.76165 0.00000 42.86319 31.15231 DYNA EXTERN> -167.44258 -1180.29595 0.00000 -149.99188 0.00000 DYNA PRESS> 0.00000 -179.47159 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 -986.27051 239.04636 -1225.31688 289.51529 DYNA PROP> 20.87235 -983.98629 245.84575 2.28422 433.94688 DYNA INTERN> 79.79044 109.04551 0.00000 38.62046 47.99577 DYNA EXTERN> -167.40827 -1183.82963 0.00000 -149.53117 0.00000 DYNA PRESS> 0.00000 -289.29792 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> 21200 42.40000 -986.27051 239.04636 -1225.31688 289.51529 DYNA PROP> 20.87235 -983.30745 245.84575 2.96306 433.94688 DYNA INTERN> 79.79044 109.04551 0.00000 38.62046 47.99577 DYNA EXTERN> -167.40827 -1183.82963 0.00000 -149.53117 0.00000 DYNA PRESS> 0.00000 -289.29792 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 -986.62169 226.99266 -1213.61435 274.91674 DYNA PROP> 21.02518 -984.02198 233.58417 2.59971 12.30200 DYNA INTERN> 82.41479 114.30448 0.00000 44.59315 35.54926 DYNA EXTERN> -159.75629 -1181.76011 0.00000 -148.95961 0.00000 DYNA PRESS> 0.00000 -8.20133 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 -986.29550 248.66264 -1234.95814 301.16181 DYNA PROP> 21.58304 -984.06259 255.50977 2.23291 303.12822 DYNA INTERN> 94.13053 97.69499 0.00000 42.47076 28.49369 DYNA EXTERN> -165.41021 -1176.72091 0.00000 -155.61699 0.00000 DYNA PRESS> 0.00000 -202.08548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.29550 248.66264 -1234.95814 301.16181 DYNA PROP> 21.58304 -986.30968 255.50977 -0.01418 303.12822 DYNA INTERN> 94.13053 97.69499 0.00000 42.47076 28.49369 DYNA EXTERN> -165.41021 -1176.72091 0.00000 -155.61699 0.00000 DYNA PRESS> 0.00000 -202.08548 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 -986.19424 238.03071 -1224.22495 288.28520 DYNA PROP> 20.90348 -984.08025 244.98608 2.11399 537.32987 DYNA INTERN> 69.87619 124.46079 0.00000 42.53293 44.46178 DYNA EXTERN> -170.50324 -1177.04167 0.00000 -158.01173 0.00000 DYNA PRESS> 0.00000 -358.21991 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 -986.26320 229.52460 -1215.78780 277.98323 DYNA PROP> 21.03954 -984.07748 236.61248 2.18572 -71.72377 DYNA INTERN> 81.84393 118.93500 0.00000 41.67597 39.12944 DYNA EXTERN> -155.55865 -1181.34673 0.00000 -160.46677 0.00000 DYNA PRESS> 0.00000 47.81585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.26320 229.52460 -1215.78780 277.98323 DYNA PROP> 21.03954 -985.38320 236.61248 0.88000 -71.72377 DYNA INTERN> 81.84393 118.93500 0.00000 41.67597 39.12944 DYNA EXTERN> -155.55865 -1181.34673 0.00000 -160.46677 0.00000 DYNA PRESS> 0.00000 47.81585 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 -985.50724 236.08888 -1221.59611 285.93340 DYNA PROP> 22.01344 -984.09873 243.79941 1.40850 532.54030 DYNA INTERN> 85.07545 122.35942 0.00000 37.95532 39.27941 DYNA EXTERN> -164.93165 -1185.58959 0.00000 -155.74449 0.00000 DYNA PRESS> 0.00000 -355.02687 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 -985.90527 240.91602 -1226.82130 291.77968 DYNA PROP> 21.37368 -983.96996 248.09396 1.93532 10.34516 DYNA INTERN> 75.61338 118.94768 0.00000 37.98976 40.61430 DYNA EXTERN> -155.32544 -1189.84948 0.00000 -154.81149 0.00000 DYNA PRESS> 0.00000 -6.89677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.90527 240.91602 -1226.82130 291.77968 DYNA PROP> 21.37368 -986.23897 248.09396 -0.33370 10.34516 DYNA INTERN> 75.61338 118.94768 0.00000 37.98976 40.61430 DYNA EXTERN> -155.32544 -1189.84948 0.00000 -154.81149 0.00000 DYNA PRESS> 0.00000 -6.89677 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 -985.91066 240.92905 -1226.83970 291.79545 DYNA PROP> 21.47315 -983.81586 248.07416 2.09480 17.68454 DYNA INTERN> 86.66375 104.25979 0.00000 45.50127 37.49778 DYNA EXTERN> -159.36037 -1190.05347 0.00000 -151.34846 0.00000 DYNA PRESS> 0.00000 -11.78970 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 -984.98487 227.60720 -1212.59208 275.66102 DYNA PROP> 22.35415 -984.00859 235.72614 0.97628 14.16561 DYNA INTERN> 92.41900 112.07565 0.00000 36.81843 35.88479 DYNA EXTERN> -161.27181 -1174.75892 0.00000 -153.75922 0.00000 DYNA PRESS> 0.00000 -9.44374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.27327 243.24277 -1229.51603 294.59766 AVER PROP> 20.96595 -983.98852 250.10198 2.28475 246.32565 AVER INTERN> 79.62684 113.17265 0.00000 41.35844 36.51662 AVER EXTERN> -164.32522 -1182.09653 0.00000 -153.76882 0.00000 AVER PRESS> 0.00000 -164.21710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 44.00000 0.35482 7.93732 8.16344 9.61309 FLUC PROP> 0.61067 0.08731 7.72428 0.37825 263.68588 FLUC INTERN> 6.07373 6.92455 0.00000 4.56081 4.48493 FLUC EXTERN> 5.89692 4.97088 0.00000 3.63990 0.00000 FLUC PRESS> 0.00000 175.79059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48519302E-04 1.48519302E-04 E AT STEP 0 : -984.06285 -984.06285 CORR. COEFFICIENT : 0.49103337 0.49103337 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.98487 227.60720 -1212.59208 275.66102 DYNA PROP> 22.35415 -983.51086 235.72614 1.47401 14.16561 DYNA INTERN> 92.41900 112.07565 0.00000 36.81843 35.88479 DYNA EXTERN> -161.27181 -1174.75892 0.00000 -153.75922 0.00000 DYNA PRESS> 0.00000 -9.44374 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 -985.93834 247.98090 -1233.91924 300.33613 DYNA PROP> 22.18696 -983.86938 255.40854 2.06896 -120.96513 DYNA INTERN> 87.15997 104.38518 0.00000 40.48837 31.78036 DYNA EXTERN> -162.09772 -1184.50292 0.00000 -151.13247 0.00000 DYNA PRESS> 0.00000 80.64342 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 -986.41004 245.86354 -1232.27358 297.77175 DYNA PROP> 21.29441 -983.90694 252.83216 2.50311 453.85561 DYNA INTERN> 78.82540 115.34785 0.00000 34.42654 36.64001 DYNA EXTERN> -169.83721 -1172.13325 0.00000 -155.54292 0.00000 DYNA PRESS> 0.00000 -302.57041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.41004 245.86354 -1232.27358 297.77175 DYNA PROP> 21.29441 -982.42926 252.83216 3.98078 453.85561 DYNA INTERN> 78.82540 115.34785 0.00000 34.42654 36.64001 DYNA EXTERN> -169.83721 -1172.13325 0.00000 -155.54292 0.00000 DYNA PRESS> 0.00000 -302.57041 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 -986.21706 237.54478 -1223.76184 287.69668 DYNA PROP> 21.79081 -983.97218 244.76469 2.24488 -93.73924 DYNA INTERN> 82.57209 115.58805 0.00000 38.95357 36.85307 DYNA EXTERN> -167.58970 -1171.86080 0.00000 -158.27811 0.00000 DYNA PRESS> 0.00000 62.49283 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 -986.45452 251.67159 -1238.12611 304.80603 DYNA PROP> 20.91093 -983.99680 258.50415 2.45772 518.85567 DYNA INTERN> 81.58319 109.14730 0.00000 40.75301 27.65055 DYNA EXTERN> -167.99654 -1170.65606 0.00000 -158.60756 0.00000 DYNA PRESS> 0.00000 -345.90378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.45452 251.67159 -1238.12611 304.80603 DYNA PROP> 20.91093 -985.22986 258.50415 1.22466 518.85567 DYNA INTERN> 81.58319 109.14730 0.00000 40.75301 27.65055 DYNA EXTERN> -167.99654 -1170.65606 0.00000 -158.60756 0.00000 DYNA PRESS> 0.00000 -345.90378 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 -985.68552 232.40385 -1218.08937 281.47037 DYNA PROP> 22.08723 -983.98205 239.98252 1.70347 734.68404 DYNA INTERN> 89.78207 123.11817 0.00000 33.39441 32.42022 DYNA EXTERN> -171.50220 -1167.18642 0.00000 -158.11562 0.00000 DYNA PRESS> 0.00000 -489.78936 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 -986.94835 259.81691 -1246.76526 314.67104 DYNA PROP> 20.13531 -983.87294 266.15232 3.07541 115.80847 DYNA INTERN> 70.67097 108.69574 0.00000 44.52511 35.97378 DYNA EXTERN> -175.95562 -1173.22672 0.00000 -157.44852 0.00000 DYNA PRESS> 0.00000 -77.20565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.94835 259.81691 -1246.76526 314.67104 DYNA PROP> 20.13531 -984.68602 266.15232 2.26233 115.80847 DYNA INTERN> 70.67097 108.69574 0.00000 44.52511 35.97378 DYNA EXTERN> -175.95562 -1173.22672 0.00000 -157.44852 0.00000 DYNA PRESS> 0.00000 -77.20565 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 -985.80020 245.19372 -1230.99392 296.96052 DYNA PROP> 21.90469 -984.00309 252.51048 1.79711 114.11032 DYNA INTERN> 81.77854 123.37987 0.00000 36.17362 29.47769 DYNA EXTERN> -159.09688 -1188.53527 0.00000 -154.17150 0.00000 DYNA PRESS> 0.00000 -76.07355 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 -985.95186 239.38982 -1225.34167 289.93125 DYNA PROP> 21.42628 -983.80479 246.32983 2.14707 310.82791 DYNA INTERN> 95.82457 109.64591 0.00000 45.42639 34.87613 DYNA EXTERN> -170.52447 -1191.61484 0.00000 -148.97536 0.00000 DYNA PRESS> 0.00000 -207.21861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.95186 239.38982 -1225.34167 289.93125 DYNA PROP> 21.42628 -983.24845 246.32983 2.70341 310.82791 DYNA INTERN> 95.82457 109.64591 0.00000 45.42639 34.87613 DYNA EXTERN> -170.52447 -1191.61484 0.00000 -148.97536 0.00000 DYNA PRESS> 0.00000 -207.21861 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 -986.32647 251.22205 -1237.54852 304.26158 DYNA PROP> 20.28883 -983.82480 257.99161 2.50167 -71.20357 DYNA INTERN> 68.31864 137.00961 0.00000 31.14752 35.74237 DYNA EXTERN> -166.71525 -1191.32005 0.00000 -151.73136 0.00000 DYNA PRESS> 0.00000 47.46904 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 -986.09683 241.39863 -1227.49546 292.36418 DYNA PROP> 21.65655 -983.92993 248.55683 2.16690 365.13831 DYNA INTERN> 87.65494 117.81552 0.00000 43.42460 32.55583 DYNA EXTERN> -178.72654 -1173.68878 0.00000 -156.53102 0.00000 DYNA PRESS> 0.00000 -243.42554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.25060 242.85091 -1229.10152 294.12308 AVER PROP> 21.17726 -983.92314 249.83040 2.32746 237.70917 AVER INTERN> 80.00690 114.27753 0.00000 40.32038 35.55767 AVER EXTERN> -165.23750 -1179.25791 0.00000 -154.76858 0.00000 AVER PRESS> 0.00000 -158.47278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 46.00000 0.37065 8.01055 8.23074 9.70179 FLUC PROP> 0.60993 0.08376 7.80216 0.39539 291.30268 FLUC INTERN> 6.00056 7.62065 0.00000 4.56187 4.02587 FLUC EXTERN> 6.52409 7.77133 0.00000 3.60315 0.00000 FLUC PRESS> 0.00000 194.20179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37930047E-04 1.37930047E-04 E AT STEP 0 : -983.99218 -983.99218 CORR. COEFFICIENT : 0.47537296 0.47537296 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.09683 241.39863 -1227.49546 292.36418 DYNA PROP> 21.65655 -984.11314 248.55683 1.98369 365.13831 DYNA INTERN> 87.65494 117.81552 0.00000 43.42460 32.55583 DYNA EXTERN> -178.72654 -1173.68878 0.00000 -156.53102 0.00000 DYNA PRESS> 0.00000 -243.42554 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 -985.80642 225.89097 -1211.69739 273.58245 DYNA PROP> 22.87405 -984.07009 233.64000 1.73633 495.34783 DYNA INTERN> 83.23601 125.11928 0.00000 38.38636 42.91081 DYNA EXTERN> -170.30505 -1171.64645 0.00000 -159.39836 0.00000 DYNA PRESS> 0.00000 -330.23188 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 -987.04184 258.40909 -1245.45093 312.96599 DYNA PROP> 20.33003 -983.80950 264.96008 3.23233 25.36728 DYNA INTERN> 78.56026 117.12444 0.00000 31.51265 35.55490 DYNA EXTERN> -161.81045 -1190.45448 0.00000 -155.93825 0.00000 DYNA PRESS> 0.00000 -16.91152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.04184 258.40909 -1245.45093 312.96599 DYNA PROP> 20.33003 -983.24972 264.96008 3.79211 25.36728 DYNA INTERN> 78.56026 117.12444 0.00000 31.51265 35.55490 DYNA EXTERN> -161.81045 -1190.45448 0.00000 -155.93825 0.00000 DYNA PRESS> 0.00000 -16.91152 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 -986.13080 232.40460 -1218.53540 281.47127 DYNA PROP> 21.13510 -983.96791 239.70662 2.16289 10.49667 DYNA INTERN> 72.82343 115.62495 0.00000 37.30288 40.75185 DYNA EXTERN> -153.20146 -1171.94926 0.00000 -159.88779 0.00000 DYNA PRESS> 0.00000 -6.99778 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 -985.85650 230.74678 -1216.60328 279.46345 DYNA PROP> 22.08175 -983.90050 238.39670 1.95599 3.40987 DYNA INTERN> 84.30362 125.39539 0.00000 39.22308 43.70077 DYNA EXTERN> -165.80926 -1186.84112 0.00000 -156.57576 0.00000 DYNA PRESS> 0.00000 -2.27325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.85650 230.74678 -1216.60328 279.46345 DYNA PROP> 22.08175 -982.53902 238.39670 3.31747 3.40987 DYNA INTERN> 84.30362 125.39539 0.00000 39.22308 43.70077 DYNA EXTERN> -165.80926 -1186.84112 0.00000 -156.57576 0.00000 DYNA PRESS> 0.00000 -2.27325 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 -985.62638 231.31675 -1216.94313 280.15375 DYNA PROP> 22.48465 -983.95624 239.28106 1.67014 513.32799 DYNA INTERN> 89.80728 119.26776 0.00000 42.84671 42.73453 DYNA EXTERN> -174.19332 -1182.24198 0.00000 -155.16412 0.00000 DYNA PRESS> 0.00000 -342.21866 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 -986.60212 249.46553 -1236.06765 302.13421 DYNA PROP> 20.88972 -983.85586 256.45336 2.74626 -179.65537 DYNA INTERN> 77.43227 112.06846 0.00000 28.50477 38.83371 DYNA EXTERN> -157.69457 -1183.17539 0.00000 -152.03690 0.00000 DYNA PRESS> 0.00000 119.77024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.60212 249.46553 -1236.06765 302.13421 DYNA PROP> 20.88972 -986.02683 256.45336 0.57528 -179.65537 DYNA INTERN> 77.43227 112.06846 0.00000 28.50477 38.83371 DYNA EXTERN> -157.69457 -1183.17539 0.00000 -152.03690 0.00000 DYNA PRESS> 0.00000 119.77024 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 -986.09973 248.74982 -1234.84956 301.26740 DYNA PROP> 21.46764 -983.77892 255.89557 2.32081 664.08560 DYNA INTERN> 84.81230 110.74824 0.00000 37.09679 33.08808 DYNA EXTERN> -167.17209 -1181.83823 0.00000 -151.58464 0.00000 DYNA PRESS> 0.00000 -442.72373 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 -986.24111 242.07171 -1228.31282 293.17937 DYNA PROP> 20.78811 -983.74326 249.14049 2.49785 689.27008 DYNA INTERN> 83.33264 111.50820 0.00000 39.78935 42.00100 DYNA EXTERN> -173.74440 -1180.04285 0.00000 -151.15678 0.00000 DYNA PRESS> 0.00000 -459.51339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.24111 242.07171 -1228.31282 293.17937 DYNA PROP> 20.78811 -984.58313 249.14049 1.65798 689.27008 DYNA INTERN> 83.33264 111.50820 0.00000 39.78935 42.00100 DYNA EXTERN> -173.74440 -1180.04285 0.00000 -151.15678 0.00000 DYNA PRESS> 0.00000 -459.51339 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 -985.65901 240.24092 -1225.89992 290.96204 DYNA PROP> 22.22533 -983.72376 247.89614 1.93525 98.70406 DYNA INTERN> 79.34311 128.09361 0.00000 39.99436 39.24766 DYNA EXTERN> -175.17763 -1186.44361 0.00000 -150.95741 0.00000 DYNA PRESS> 0.00000 -65.80271 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 -985.65621 240.04827 -1225.70448 290.72873 DYNA PROP> 21.92333 -983.91245 247.78822 1.74376 555.01194 DYNA INTERN> 91.02188 114.26050 0.00000 40.01300 33.16528 DYNA EXTERN> -170.12582 -1180.73414 0.00000 -153.30519 0.00000 DYNA PRESS> 0.00000 -370.00796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.26381 243.43907 -1229.70288 294.83541 AVER PROP> 21.28916 -983.87040 250.62116 2.39341 262.31413 AVER INTERN> 81.02262 116.35339 0.00000 39.10282 36.13367 AVER EXTERN> -166.43695 -1181.00176 0.00000 -154.87668 0.00000 AVER PRESS> 0.00000 -174.87609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 48.00000 0.41252 8.42812 8.68824 10.20751 FLUC PROP> 0.69747 0.10164 8.19595 0.44073 258.17980 FLUC INTERN> 5.78161 7.10564 0.00000 4.46905 3.85516 FLUC EXTERN> 6.57675 6.37874 0.00000 3.36159 0.00000 FLUC PRESS> 0.00000 172.11986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79887209E-04 2.79887209E-04 E AT STEP 0 : -984.01048 -984.01048 CORR. COEFFICIENT : 0.79490023 0.79490023 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.65621 240.04827 -1225.70448 290.72873 DYNA PROP> 21.92333 -984.32056 247.78822 1.33565 555.01194 DYNA INTERN> 91.02188 114.26050 0.00000 40.01300 33.16528 DYNA EXTERN> -170.12582 -1180.73414 0.00000 -153.30519 0.00000 DYNA PRESS> 0.00000 -370.00796 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 -986.36723 241.05236 -1227.41959 291.94480 DYNA PROP> 21.25223 -983.82544 248.11889 2.54179 629.01701 DYNA INTERN> 80.17079 120.68507 0.00000 43.39396 37.92333 DYNA EXTERN> -177.60867 -1180.91213 0.00000 -151.07194 0.00000 DYNA PRESS> 0.00000 -419.34467 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 -986.52953 248.90886 -1235.43838 301.46001 DYNA PROP> 21.34976 -983.84199 255.87242 2.68754 429.25426 DYNA INTERN> 82.50017 113.59534 0.00000 37.73484 37.11636 DYNA EXTERN> -164.16333 -1186.99418 0.00000 -155.22757 0.00000 DYNA PRESS> 0.00000 -286.16951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.52953 248.90886 -1235.43838 301.46001 DYNA PROP> 21.34976 -981.47623 255.87242 5.05330 429.25426 DYNA INTERN> 82.50017 113.59534 0.00000 37.73484 37.11636 DYNA EXTERN> -164.16333 -1186.99418 0.00000 -155.22757 0.00000 DYNA PRESS> 0.00000 -286.16951 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 -986.32028 243.56221 -1229.88249 294.98454 DYNA PROP> 21.47239 -983.92823 250.51625 2.39205 471.21052 DYNA INTERN> 89.89815 105.81528 0.00000 43.21501 32.89606 DYNA EXTERN> -166.99611 -1177.94868 0.00000 -156.76220 0.00000 DYNA PRESS> 0.00000 -314.14035 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 -985.78255 233.45929 -1219.24184 282.74864 DYNA PROP> 21.66439 -983.90803 240.84779 1.87453 129.95852 DYNA INTERN> 81.92442 123.26754 0.00000 33.66656 36.41349 DYNA EXTERN> -157.75908 -1181.61916 0.00000 -155.13562 0.00000 DYNA PRESS> 0.00000 -86.63901 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> 24400 48.80000 -985.78255 233.45929 -1219.24184 282.74864 DYNA PROP> 21.66439 -980.84755 240.84779 4.93501 129.95852 DYNA INTERN> 81.92442 123.26754 0.00000 33.66656 36.41349 DYNA EXTERN> -157.75908 -1181.61916 0.00000 -155.13562 0.00000 DYNA PRESS> 0.00000 -86.63901 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 -986.31510 236.96903 -1223.28413 286.99937 DYNA PROP> 20.42072 -983.94176 243.80164 2.37334 -60.47289 DYNA INTERN> 74.48985 134.90544 0.00000 36.33051 42.33793 DYNA EXTERN> -172.42487 -1183.85234 0.00000 -155.07066 0.00000 DYNA PRESS> 0.00000 40.31526 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 -986.11260 233.18870 -1219.30130 282.42091 DYNA PROP> 21.35434 -983.88372 240.37958 2.22888 398.55029 DYNA INTERN> 88.80009 121.07579 0.00000 46.95731 34.71262 DYNA EXTERN> -173.69019 -1179.77471 0.00000 -157.38222 0.00000 DYNA PRESS> 0.00000 -265.70019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.11260 233.18870 -1219.30130 282.42091 DYNA PROP> 21.35434 -979.89524 240.37958 6.21736 398.55029 DYNA INTERN> 88.80009 121.07579 0.00000 46.95731 34.71262 DYNA EXTERN> -173.69019 -1179.77471 0.00000 -157.38222 0.00000 DYNA PRESS> 0.00000 -265.70019 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 -986.00879 231.62940 -1217.63819 280.53241 DYNA PROP> 21.54322 -983.99404 238.79340 2.01475 873.92001 DYNA INTERN> 96.05304 123.82906 0.00000 36.06821 33.24695 DYNA EXTERN> -166.16244 -1180.58156 0.00000 -160.09145 0.00000 DYNA PRESS> 0.00000 -582.61334 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 -986.74113 257.30997 -1244.05109 311.63481 DYNA PROP> 20.92533 -983.96468 263.91706 2.77644 292.85534 DYNA INTERN> 71.71888 116.55265 0.00000 37.03629 34.60026 DYNA EXTERN> -169.23766 -1175.33652 0.00000 -159.38500 0.00000 DYNA PRESS> 0.00000 -195.23689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.74113 257.30997 -1244.05109 311.63481 DYNA PROP> 20.92533 -985.71761 263.91706 1.02352 292.85534 DYNA INTERN> 71.71888 116.55265 0.00000 37.03629 34.60026 DYNA EXTERN> -169.23766 -1175.33652 0.00000 -159.38500 0.00000 DYNA PRESS> 0.00000 -195.23689 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 -986.56250 250.33543 -1236.89793 303.18777 DYNA PROP> 21.41477 -983.89389 257.05997 2.66861 174.85652 DYNA INTERN> 84.61205 108.72736 0.00000 46.75370 36.40155 DYNA EXTERN> -175.79055 -1183.33487 0.00000 -154.26716 0.00000 DYNA PRESS> 0.00000 -116.57101 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 -986.89669 263.58602 -1250.48272 319.23591 DYNA PROP> 20.54022 -983.84753 270.13236 3.04916 251.44283 DYNA INTERN> 73.81195 109.68417 0.00000 34.81895 35.39557 DYNA EXTERN> -169.40039 -1181.15713 0.00000 -153.63582 0.00000 DYNA PRESS> 0.00000 -167.62855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.24374 243.78509 -1230.02883 295.25448 AVER PROP> 21.14167 -983.90539 250.79675 2.33835 257.77105 AVER INTERN> 79.93120 117.79898 0.00000 39.20414 36.02140 AVER EXTERN> -166.79243 -1180.62418 0.00000 -155.56793 0.00000 AVER PRESS> 0.00000 -171.84737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 50.00000 0.39983 8.41165 8.66938 10.18757 FLUC PROP> 0.68108 0.06686 8.16602 0.43673 270.23688 FLUC INTERN> 6.05174 7.15606 0.00000 4.22881 4.26234 FLUC EXTERN> 7.12290 5.69446 0.00000 2.53265 0.00000 FLUC PRESS> 0.00000 180.15792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.22048751E-05 -8.22048751E-05 E AT STEP 0 : -983.86424 -983.86424 CORR. COEFFICIENT : -0.35491269 -0.35491269 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.89669 263.58602 -1250.48272 319.23591 DYNA PROP> 20.54022 -984.99793 270.13236 1.89877 251.44283 DYNA INTERN> 73.81195 109.68417 0.00000 34.81895 35.39557 DYNA EXTERN> -169.40039 -1181.15713 0.00000 -153.63582 0.00000 DYNA PRESS> 0.00000 -167.62855 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 -986.01801 242.51779 -1228.53580 293.71962 DYNA PROP> 21.98925 -983.94751 249.86247 2.07051 -126.52000 DYNA INTERN> 83.62731 121.66687 0.00000 36.59018 33.94507 DYNA EXTERN> -151.74563 -1199.66063 0.00000 -152.95896 0.00000 DYNA PRESS> 0.00000 84.34666 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 -986.21899 245.76333 -1231.98231 297.65038 DYNA PROP> 21.67835 -983.84351 252.91969 2.37547 647.55600 DYNA INTERN> 93.96057 115.67246 0.00000 42.66326 31.62897 DYNA EXTERN> -172.31926 -1190.68284 0.00000 -152.90546 0.00000 DYNA PRESS> 0.00000 -431.70400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.21899 245.76333 -1231.98231 297.65038 DYNA PROP> 21.67835 -984.52166 252.91969 1.69733 647.55600 DYNA INTERN> 93.96057 115.67246 0.00000 42.66326 31.62897 DYNA EXTERN> -172.31926 -1190.68284 0.00000 -152.90546 0.00000 DYNA PRESS> 0.00000 -431.70400 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 -986.60497 253.16756 -1239.77253 306.61784 DYNA PROP> 20.54225 -983.85380 259.86526 2.75117 437.99606 DYNA INTERN> 84.43743 112.63319 0.00000 36.88972 32.05150 DYNA EXTERN> -180.26969 -1171.60601 0.00000 -153.90866 0.00000 DYNA PRESS> 0.00000 -291.99737 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 -986.19054 247.36384 -1233.55438 299.58880 DYNA PROP> 21.43524 -983.82532 254.71529 2.36522 35.65592 DYNA INTERN> 79.08769 126.65101 0.00000 33.97043 32.52116 DYNA EXTERN> -171.04309 -1183.06753 0.00000 -151.67405 0.00000 DYNA PRESS> 0.00000 -23.77061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.19054 247.36384 -1233.55438 299.58880 DYNA PROP> 21.43524 -982.43020 254.71529 3.76034 35.65592 DYNA INTERN> 79.08769 126.65101 0.00000 33.97043 32.52116 DYNA EXTERN> -171.04309 -1183.06753 0.00000 -151.67405 0.00000 DYNA PRESS> 0.00000 -23.77061 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 -986.22559 246.85543 -1233.08102 298.97306 DYNA PROP> 21.51904 -983.76509 254.04839 2.46050 -69.63823 DYNA INTERN> 76.60586 116.47389 0.00000 36.89477 36.80219 DYNA EXTERN> -164.75321 -1185.13958 0.00000 -149.96494 0.00000 DYNA PRESS> 0.00000 46.42549 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 -985.86418 233.68412 -1219.54831 283.02094 DYNA PROP> 22.52412 -983.84825 241.36842 2.01593 567.93682 DYNA INTERN> 90.41872 121.20147 0.00000 37.61853 34.14743 DYNA EXTERN> -186.10406 -1166.12073 0.00000 -150.70966 0.00000 DYNA PRESS> 0.00000 -378.62455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.86418 233.68412 -1219.54831 283.02094 DYNA PROP> 22.52412 -982.90686 241.36842 2.95732 567.93682 DYNA INTERN> 90.41872 121.20147 0.00000 37.61853 34.14743 DYNA EXTERN> -186.10406 -1166.12073 0.00000 -150.70966 0.00000 DYNA PRESS> 0.00000 -378.62455 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 -986.73032 247.53298 -1234.26330 299.79365 DYNA PROP> 20.38832 -983.78147 254.29833 2.94885 415.78998 DYNA INTERN> 80.35337 106.63007 0.00000 36.14604 32.82742 DYNA EXTERN> -163.71780 -1176.37014 0.00000 -150.13226 0.00000 DYNA PRESS> 0.00000 -277.19332 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 -986.08720 230.09246 -1216.17967 278.67099 DYNA PROP> 21.92005 -983.92876 237.64776 2.15845 203.27571 DYNA INTERN> 90.67870 115.71422 0.00000 31.58546 36.65706 DYNA EXTERN> -161.28220 -1177.86068 0.00000 -151.67222 0.00000 DYNA PRESS> 0.00000 -135.51714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.08720 230.09246 -1216.17967 278.67099 DYNA PROP> 21.92005 -983.72366 237.64776 2.36354 203.27571 DYNA INTERN> 90.67870 115.71422 0.00000 31.58546 36.65706 DYNA EXTERN> -161.28220 -1177.86068 0.00000 -151.67222 0.00000 DYNA PRESS> 0.00000 -135.51714 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 -986.25544 255.63574 -1241.89118 309.60712 DYNA PROP> 21.31560 -983.92993 262.92340 2.32551 554.41497 DYNA INTERN> 82.64595 117.72727 0.00000 39.09738 24.33978 DYNA EXTERN> -176.49735 -1180.04377 0.00000 -149.16045 0.00000 DYNA PRESS> 0.00000 -369.60998 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 -986.39060 238.10955 -1224.50015 288.38069 DYNA PROP> 21.31738 -983.80374 245.17995 2.58686 560.66341 DYNA INTERN> 81.88913 127.77870 0.00000 39.99935 32.52268 DYNA EXTERN> -172.45175 -1182.53616 0.00000 -151.70209 0.00000 DYNA PRESS> 0.00000 -373.77561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.25224 243.51485 -1229.76710 294.92719 AVER PROP> 21.46783 -983.85551 250.70334 2.39673 235.03967 AVER INTERN> 83.30766 117.18436 0.00000 39.01475 34.51501 AVER EXTERN> -167.21064 -1185.07487 0.00000 -151.50337 0.00000 AVER PRESS> 0.00000 -156.69312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 52.00000 0.36861 8.20419 8.44300 9.93630 FLUC PROP> 0.59012 0.05819 7.95685 0.40005 280.10465 FLUC INTERN> 6.44605 6.93939 0.00000 4.12254 3.78194 FLUC EXTERN> 7.20764 6.64833 0.00000 1.56879 0.00000 FLUC PRESS> 0.00000 186.73643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01882154E-05 2.01882154E-05 E AT STEP 0 : -983.86561 -983.86561 CORR. COEFFICIENT : 0.10014374 0.10014374 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.39060 238.10955 -1224.50015 288.38069 DYNA PROP> 21.31738 -981.57761 245.17995 4.81299 560.66341 DYNA INTERN> 81.88913 127.77870 0.00000 39.99935 32.52268 DYNA EXTERN> -172.45175 -1182.53616 0.00000 -151.70209 0.00000 DYNA PRESS> 0.00000 -373.77561 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 -986.12946 228.64677 -1214.77623 276.92006 DYNA PROP> 21.31519 -983.80673 235.87247 2.32273 32.54602 DYNA INTERN> 80.00203 118.07061 0.00000 45.14245 40.10898 DYNA EXTERN> -170.75702 -1176.56291 0.00000 -150.78036 0.00000 DYNA PRESS> 0.00000 -21.69735 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 -986.46244 246.46125 -1232.92369 298.49565 DYNA PROP> 20.58441 -983.88400 253.36445 2.57844 -140.86756 DYNA INTERN> 72.09635 114.61593 0.00000 40.86310 34.83430 DYNA EXTERN> -162.01100 -1181.04916 0.00000 -152.27321 0.00000 DYNA PRESS> 0.00000 93.91171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03437 OLD TEMPERATURE - 298.4956 NEW TEMPERATURE - 319.3691 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.2787767 VELOCITY : -2.85405748E-14 -4.00278910E-14 -1.49414598E-02 ANGULAR MOMENTUM : 485.92023 -63.972592 5.05214692E-10 KINETIC ENERGY : 0.39259871 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.34581 262.57788 -1232.92369 318.01492 DYNA PROP> 20.58441 -968.04392 269.48464 2.30189 -139.03363 DYNA INTERN> 72.09635 114.61593 0.00000 40.86310 34.83430 DYNA EXTERN> -162.01100 -1181.04916 0.00000 -152.27321 0.00000 DYNA PRESS> 0.00000 92.68909 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 -969.61831 256.00970 -1225.62801 310.06003 DYNA PROP> 22.27456 -967.47723 263.57319 2.14108 401.34653 DYNA INTERN> 96.07237 101.04423 0.00000 41.57097 34.44910 DYNA EXTERN> -163.32741 -1183.31276 0.00000 -152.12451 0.00000 DYNA PRESS> 0.00000 -267.56435 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 -969.73227 257.78442 -1227.51670 312.20944 DYNA PROP> 22.31711 -967.32421 265.15543 2.40807 646.86393 DYNA INTERN> 88.59429 106.61155 0.00000 40.26883 40.85381 DYNA EXTERN> -170.15321 -1183.70007 0.00000 -149.99190 0.00000 DYNA PRESS> 0.00000 -431.24262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98266 OLD TEMPERATURE - 312.2094 NEW TEMPERATURE - 301.4759 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.2669123 VELOCITY : 3.28625703E-15 1.43493283E-14 3.17503778E-03 ANGULAR MOMENTUM : 51.015580 47.417939 -1.81558209E-11 KINETIC ENERGY : 1.77280351E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.62216 248.89454 -1227.51670 301.44267 DYNA PROP> 22.31711 -976.16713 256.26314 2.45503 645.86629 DYNA INTERN> 88.59429 106.61155 0.00000 40.26883 40.85381 DYNA EXTERN> -170.15321 -1183.70007 0.00000 -149.99190 0.00000 DYNA PRESS> 0.00000 -430.57753 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 -979.73627 262.61059 -1242.34686 318.05454 DYNA PROP> 19.68530 -976.32079 268.56623 3.41548 45.92280 DYNA INTERN> 62.64550 110.34245 0.00000 45.04632 43.51021 DYNA EXTERN> -171.50510 -1182.71112 0.00000 -149.67512 0.00000 DYNA PRESS> 0.00000 -30.61520 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 -978.48792 238.33760 -1216.82552 288.65689 DYNA PROP> 21.84590 -976.44438 245.67609 2.04353 690.17514 DYNA INTERN> 89.18141 106.62032 0.00000 46.71532 45.18185 DYNA EXTERN> -169.41254 -1181.56690 0.00000 -153.54498 0.00000 DYNA PRESS> 0.00000 -460.11676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.48792 238.33760 -1216.82552 288.65689 DYNA PROP> 21.84590 -975.91217 245.67609 2.57574 690.17514 DYNA INTERN> 89.18141 106.62032 0.00000 46.71532 45.18185 DYNA EXTERN> -169.41254 -1181.56690 0.00000 -153.54498 0.00000 DYNA PRESS> 0.00000 -460.11676 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 -979.27613 262.54384 -1241.81997 317.97369 DYNA PROP> 20.44787 -976.39584 269.01062 2.88029 583.13376 DYNA INTERN> 71.50312 109.32104 0.00000 43.15743 35.16004 DYNA EXTERN> -165.39046 -1179.36578 0.00000 -156.20536 0.00000 DYNA PRESS> 0.00000 -388.75584 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 -979.33979 258.09345 -1237.43325 312.58371 DYNA PROP> 20.89949 -976.39679 264.60074 2.94301 662.53525 DYNA INTERN> 86.28775 111.65892 0.00000 43.25943 26.99971 DYNA EXTERN> -169.50695 -1180.95629 0.00000 -155.17582 0.00000 DYNA PRESS> 0.00000 -441.69017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.33979 258.09345 -1237.43325 312.58371 DYNA PROP> 20.89949 -974.73568 264.60074 4.60411 662.53525 DYNA INTERN> 86.28775 111.65892 0.00000 43.25943 26.99971 DYNA EXTERN> -169.50695 -1180.95629 0.00000 -155.17582 0.00000 DYNA PRESS> 0.00000 -441.69017 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 -979.07118 242.68653 -1221.75771 293.92399 DYNA PROP> 21.43562 -976.48483 249.41879 2.58635 526.20477 DYNA INTERN> 83.27988 116.37484 0.00000 40.84046 37.29944 DYNA EXTERN> -168.11736 -1177.64691 0.00000 -153.78806 0.00000 DYNA PRESS> 0.00000 -350.80318 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 -978.29582 238.27946 -1216.57528 288.58647 DYNA PROP> 21.50591 -976.47123 245.43211 1.82459 -204.71618 DYNA INTERN> 87.55525 111.91502 0.00000 41.01955 41.19941 DYNA EXTERN> -170.75245 -1172.67121 0.00000 -154.84085 0.00000 DYNA PRESS> 0.00000 136.47746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.48881 244.78041 -1223.26922 296.45994 AVER PROP> 21.43963 -976.12498 251.87376 2.36383 270.06217 AVER INTERN> 81.19715 115.27979 0.00000 42.98742 35.46609 AVER EXTERN> -165.15665 -1180.09204 0.00000 -152.95097 0.00000 AVER PRESS> 0.00000 -180.04145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 54.00000 5.21634 9.18071 8.54645 11.11900 FLUC PROP> 0.67340 5.22471 9.01882 0.40534 284.76942 FLUC INTERN> 6.26602 7.20043 0.00000 4.86010 4.01898 FLUC EXTERN> 7.22041 6.98345 0.00000 2.07909 0.00000 FLUC PRESS> 0.00000 189.84628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76450158E-03 2.76450158E-03 E AT STEP 0 : -977.50861 -977.50861 CORR. COEFFICIENT : 0.15274375 0.15274375 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.29582 238.27946 -1216.57528 288.58647 DYNA PROP> 21.50591 -974.39037 245.43211 3.90544 -204.71618 DYNA INTERN> 87.55525 111.91502 0.00000 41.01955 41.19941 DYNA EXTERN> -170.75245 -1172.67121 0.00000 -154.84085 0.00000 DYNA PRESS> 0.00000 136.47746 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 -978.39654 247.15144 -1225.54798 299.33155 DYNA PROP> 21.16189 -976.46238 254.05641 1.93416 148.84398 DYNA INTERN> 73.33990 124.57515 0.00000 37.32706 37.20024 DYNA EXTERN> -163.82800 -1176.74242 0.00000 -157.41991 0.00000 DYNA PRESS> 0.00000 -99.22932 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 -978.69784 244.05952 -1222.75737 295.58685 DYNA PROP> 20.73704 -976.25860 250.61147 2.43924 265.29963 DYNA INTERN> 83.08605 113.85869 0.00000 39.64224 40.37101 DYNA EXTERN> -172.55320 -1173.35622 0.00000 -153.80593 0.00000 DYNA PRESS> 0.00000 -176.86642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.69784 244.05952 -1222.75737 295.58685 DYNA PROP> 20.73704 -977.95055 250.61147 0.74730 265.29963 DYNA INTERN> 83.08605 113.85869 0.00000 39.64224 40.37101 DYNA EXTERN> -172.55320 -1173.35622 0.00000 -153.80593 0.00000 DYNA PRESS> 0.00000 -176.86642 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 -978.84110 248.20603 -1227.04713 300.60880 DYNA PROP> 20.59929 -976.15558 254.55423 2.68552 501.63007 DYNA INTERN> 79.55252 110.98653 0.00000 43.68806 34.60152 DYNA EXTERN> -171.33436 -1172.18904 0.00000 -152.35236 0.00000 DYNA PRESS> 0.00000 -334.42005 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 -978.33599 236.85897 -1215.19497 286.86608 DYNA PROP> 21.18001 -976.24462 244.07437 2.09137 554.08862 DYNA INTERN> 82.82469 120.25000 0.00000 43.40672 37.08796 DYNA EXTERN> -164.23631 -1180.05923 0.00000 -154.46879 0.00000 DYNA PRESS> 0.00000 -369.39241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.33599 236.85897 -1215.19497 286.86608 DYNA PROP> 21.18001 -975.13507 244.07437 3.20092 554.08862 DYNA INTERN> 82.82469 120.25000 0.00000 43.40672 37.08796 DYNA EXTERN> -164.23631 -1180.05923 0.00000 -154.46879 0.00000 DYNA PRESS> 0.00000 -369.39241 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 -979.24388 266.75936 -1246.00325 323.07923 DYNA PROP> 20.13959 -976.16385 273.11564 3.08003 -112.09626 DYNA INTERN> 66.17287 115.13869 0.00000 37.45382 33.73129 DYNA EXTERN> -167.05063 -1179.92452 0.00000 -151.52476 0.00000 DYNA PRESS> 0.00000 74.73084 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 -978.60443 245.26310 -1223.86753 297.04454 DYNA PROP> 21.18875 -976.29031 252.27208 2.31411 338.06873 DYNA INTERN> 74.90510 110.23394 0.00000 35.47587 50.66051 DYNA EXTERN> -174.88196 -1164.80718 0.00000 -155.45382 0.00000 DYNA PRESS> 0.00000 -225.37916 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> 27600 55.20000 -978.60443 245.26310 -1223.86753 297.04454 DYNA PROP> 21.18875 -977.36730 252.27208 1.23713 338.06873 DYNA INTERN> 74.90510 110.23394 0.00000 35.47587 50.66051 DYNA EXTERN> -174.88196 -1164.80718 0.00000 -155.45382 0.00000 DYNA PRESS> 0.00000 -225.37916 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 -978.37449 230.16357 -1208.53806 278.75710 DYNA PROP> 21.48677 -976.22756 237.43698 2.14694 279.05837 DYNA INTERN> 85.97014 129.48643 0.00000 35.83128 33.80730 DYNA EXTERN> -167.79431 -1173.81178 0.00000 -152.02710 0.00000 DYNA PRESS> 0.00000 -186.03891 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 -978.14383 232.54646 -1210.69029 281.64308 DYNA PROP> 21.92478 -976.39686 240.12808 1.74698 570.12127 DYNA INTERN> 83.22213 130.66922 0.00000 36.87079 37.77293 DYNA EXTERN> -173.25946 -1171.37997 0.00000 -154.58594 0.00000 DYNA PRESS> 0.00000 -380.08085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.14383 232.54646 -1210.69029 281.64308 DYNA PROP> 21.92478 -975.64263 240.12808 2.50120 570.12127 DYNA INTERN> 83.22213 130.66922 0.00000 36.87079 37.77293 DYNA EXTERN> -173.25946 -1171.37997 0.00000 -154.58594 0.00000 DYNA PRESS> 0.00000 -380.08085 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 -978.73272 240.47621 -1219.20894 291.24702 DYNA PROP> 21.38327 -976.23762 247.47036 2.49511 112.23356 DYNA INTERN> 79.26680 108.39559 0.00000 43.00267 41.57838 DYNA EXTERN> -149.19887 -1190.45867 0.00000 -151.79484 0.00000 DYNA PRESS> 0.00000 -74.82238 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 -979.15242 256.94416 -1236.09658 311.19178 DYNA PROP> 20.73700 -976.36430 263.52285 2.78812 562.26954 DYNA INTERN> 85.93701 112.63723 0.00000 32.49169 34.64600 DYNA EXTERN> -166.74330 -1181.64312 0.00000 -153.42208 0.00000 DYNA PRESS> 0.00000 -374.84636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.59698 245.08742 -1223.68440 296.83177 AVER PROP> 21.04052 -976.29019 252.01153 2.30679 241.40358 AVER INTERN> 78.20034 116.14256 0.00000 39.88460 36.83213 AVER EXTERN> -165.07038 -1176.11755 0.00000 -153.55609 0.00000 AVER PRESS> 0.00000 -160.93572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 56.00000 0.36501 8.34834 8.57637 10.11089 FLUC PROP> 0.63890 0.08390 8.13981 0.39451 261.78973 FLUC INTERN> 5.98861 7.23376 0.00000 4.44589 4.06164 FLUC EXTERN> 7.47949 6.31865 0.00000 1.61540 0.00000 FLUC PRESS> 0.00000 174.52649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.57621527E-05 8.57621527E-05 E AT STEP 0 : -976.33311 -976.33311 CORR. COEFFICIENT : 0.29509448 0.29509448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.15242 256.94416 -1236.09658 311.19178 DYNA PROP> 20.73700 -980.60405 263.52285 -1.45163 562.26954 DYNA INTERN> 85.93701 112.63723 0.00000 32.49169 34.64600 DYNA EXTERN> -166.74330 -1181.64312 0.00000 -153.42208 0.00000 DYNA PRESS> 0.00000 -374.84636 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 -978.49592 245.24261 -1223.73853 297.01973 DYNA PROP> 21.42704 -976.32775 252.38169 2.16817 87.00448 DYNA INTERN> 79.43399 98.19110 0.00000 55.91899 37.50707 DYNA EXTERN> -159.69953 -1182.60493 0.00000 -152.48523 0.00000 DYNA PRESS> 0.00000 -58.00299 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 -978.75644 250.65111 -1229.40755 303.57010 DYNA PROP> 20.90669 -976.34142 257.49226 2.41502 376.59295 DYNA INTERN> 75.17540 116.91945 0.00000 46.50730 36.02750 DYNA EXTERN> -163.98763 -1186.98469 0.00000 -153.06488 0.00000 DYNA PRESS> 0.00000 -251.06197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.75644 250.65111 -1229.40755 303.57010 DYNA PROP> 20.90669 -977.43830 257.49226 1.31814 376.59295 DYNA INTERN> 75.17540 116.91945 0.00000 46.50730 36.02750 DYNA EXTERN> -163.98763 -1186.98469 0.00000 -153.06488 0.00000 DYNA PRESS> 0.00000 -251.06197 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 -978.82018 248.43706 -1227.25724 300.88861 DYNA PROP> 20.47575 -976.25925 255.05118 2.56093 69.00452 DYNA INTERN> 67.17397 118.82769 0.00000 34.27408 45.88821 DYNA EXTERN> -154.98167 -1186.58359 0.00000 -151.85592 0.00000 DYNA PRESS> 0.00000 -46.00301 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 -978.51290 240.57246 -1219.08536 291.36358 DYNA PROP> 20.34084 -976.24101 247.29261 2.27189 317.22565 DYNA INTERN> 72.08806 123.14879 0.00000 39.65098 40.32850 DYNA EXTERN> -165.22206 -1174.38975 0.00000 -154.68988 0.00000 DYNA PRESS> 0.00000 -211.48377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.51290 240.57246 -1219.08536 291.36358 DYNA PROP> 20.34084 -978.18112 247.29261 0.33178 317.22565 DYNA INTERN> 72.08806 123.14879 0.00000 39.65098 40.32850 DYNA EXTERN> -165.22206 -1174.38975 0.00000 -154.68988 0.00000 DYNA PRESS> 0.00000 -211.48377 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 -978.04309 244.69498 -1222.73807 296.35647 DYNA PROP> 21.37179 -976.23032 251.99097 1.81277 19.72212 DYNA INTERN> 81.00435 126.37358 0.00000 38.54100 37.73171 DYNA EXTERN> -162.79921 -1190.81897 0.00000 -152.77053 0.00000 DYNA PRESS> 0.00000 -13.14808 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 -979.16211 252.84688 -1232.00899 306.22945 DYNA PROP> 19.76848 -976.31967 259.17517 2.84245 180.36015 DYNA INTERN> 68.53955 113.91142 0.00000 44.19762 41.89678 DYNA EXTERN> -170.00562 -1172.39858 0.00000 -158.15016 0.00000 DYNA PRESS> 0.00000 -120.24010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.16211 252.84688 -1232.00899 306.22945 DYNA PROP> 19.76848 -978.05871 259.17517 1.10341 180.36015 DYNA INTERN> 68.53955 113.91142 0.00000 44.19762 41.89678 DYNA EXTERN> -170.00562 -1172.39858 0.00000 -158.15016 0.00000 DYNA PRESS> 0.00000 -120.24010 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 -977.83567 233.52304 -1211.35872 282.82585 DYNA PROP> 22.12920 -976.36155 241.21919 1.47412 493.84754 DYNA INTERN> 85.60618 119.36132 0.00000 44.87793 35.63843 DYNA EXTERN> -160.97014 -1175.83774 0.00000 -160.03469 0.00000 DYNA PRESS> 0.00000 -329.23169 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 -978.59132 242.15175 -1220.74307 293.27631 DYNA PROP> 21.88349 -976.35515 249.28924 2.23616 167.88407 DYNA INTERN> 81.70104 118.11111 0.00000 33.49067 34.98308 DYNA EXTERN> -158.25978 -1168.52563 0.00000 -162.24356 0.00000 DYNA PRESS> 0.00000 -111.92271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.59132 242.15175 -1220.74307 293.27631 DYNA PROP> 21.88349 -978.14947 249.28924 0.44185 167.88407 DYNA INTERN> 81.70104 118.11111 0.00000 33.49067 34.98308 DYNA EXTERN> -158.25978 -1168.52563 0.00000 -162.24356 0.00000 DYNA PRESS> 0.00000 -111.92271 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 -978.44103 229.24459 -1207.68562 277.64411 DYNA PROP> 22.05924 -976.45573 236.77426 1.98529 288.51827 DYNA INTERN> 90.21767 119.06638 0.00000 33.72124 37.49222 DYNA EXTERN> -146.07930 -1177.05763 0.00000 -165.04620 0.00000 DYNA PRESS> 0.00000 -192.34551 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 -979.51433 247.80036 -1227.31470 300.11749 DYNA PROP> 21.12246 -976.45857 254.59260 3.05577 720.35396 DYNA INTERN> 86.13345 100.17891 0.00000 44.58574 42.68528 DYNA EXTERN> -166.17012 -1168.89071 0.00000 -165.83725 0.00000 DYNA PRESS> 0.00000 -480.23597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.64936 246.69693 -1225.34629 298.78109 AVER PROP> 21.05257 -976.33013 253.65021 2.31923 251.79323 AVER INTERN> 78.07314 115.95439 0.00000 38.98083 37.31353 AVER EXTERN> -160.34624 -1178.33965 0.00000 -156.98229 0.00000 AVER PRESS> 0.00000 -167.86215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 58.00000 0.43162 9.15183 9.40838 11.08402 FLUC PROP> 0.74299 0.09489 8.89711 0.45502 264.19818 FLUC INTERN> 6.57625 7.16770 0.00000 5.50872 4.30990 FLUC EXTERN> 8.09454 8.10357 0.00000 5.01996 0.00000 FLUC PRESS> 0.00000 176.13212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36692861E-04 -1.36692861E-04 E AT STEP 0 : -976.26171 -976.26171 CORR. COEFFICIENT : -0.41585338 -0.41585338 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.51433 247.80036 -1227.31470 300.11749 DYNA PROP> 21.12246 -976.62997 254.59260 2.88436 720.35396 DYNA INTERN> 86.13345 100.17891 0.00000 44.58574 42.68528 DYNA EXTERN> -166.17012 -1168.89071 0.00000 -165.83725 0.00000 DYNA PRESS> 0.00000 -480.23597 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 -978.96055 254.53341 -1233.49396 308.27205 DYNA PROP> 21.23540 -976.24944 261.76967 2.71111 415.58204 DYNA INTERN> 84.19806 105.20577 0.00000 41.09835 40.28916 DYNA EXTERN> -158.21425 -1188.12810 0.00000 -157.94295 0.00000 DYNA PRESS> 0.00000 -277.05469 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 -979.33242 246.52508 -1225.85750 298.57296 DYNA PROP> 21.06345 -976.13202 253.39973 3.20040 328.46343 DYNA INTERN> 74.78862 116.01449 0.00000 46.85116 36.29648 DYNA EXTERN> -164.62099 -1181.49339 0.00000 -153.69386 0.00000 DYNA PRESS> 0.00000 -218.97562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.33242 246.52508 -1225.85750 298.57296 DYNA PROP> 21.06345 -977.12367 253.39973 2.20875 328.46343 DYNA INTERN> 74.78862 116.01449 0.00000 46.85116 36.29648 DYNA EXTERN> -164.62099 -1181.49339 0.00000 -153.69386 0.00000 DYNA PRESS> 0.00000 -218.97562 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 -978.46866 241.88146 -1220.35012 292.94895 DYNA PROP> 22.13369 -976.15542 249.68321 2.31324 260.52207 DYNA INTERN> 91.79689 106.37150 0.00000 39.45093 43.22129 DYNA EXTERN> -164.58528 -1183.97063 0.00000 -152.63483 0.00000 DYNA PRESS> 0.00000 -173.68138 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 -977.49902 227.59898 -1205.09800 275.65106 DYNA PROP> 23.27032 -976.40982 236.56868 1.08919 257.62579 DYNA INTERN> 92.30481 110.97736 0.00000 38.90005 50.27964 DYNA EXTERN> -161.72219 -1179.93566 0.00000 -155.90201 0.00000 DYNA PRESS> 0.00000 -171.75053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29400 58.80000 -977.49902 227.59898 -1205.09800 275.65106 DYNA PROP> 23.27032 -973.95046 236.56868 3.54856 257.62579 DYNA INTERN> 92.30481 110.97736 0.00000 38.90005 50.27964 DYNA EXTERN> -161.72219 -1179.93566 0.00000 -155.90201 0.00000 DYNA PRESS> 0.00000 -171.75053 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 -978.94540 244.45442 -1223.39982 296.06512 DYNA PROP> 21.94844 -976.33649 252.08932 2.60891 -184.71010 DYNA INTERN> 88.97627 113.84634 0.00000 33.99071 31.32774 DYNA EXTERN> -153.19047 -1177.88659 0.00000 -160.46382 0.00000 DYNA PRESS> 0.00000 123.14006 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 -978.82401 254.66405 -1233.48806 308.43027 DYNA PROP> 21.99823 -976.39624 262.34826 2.42777 494.65662 DYNA INTERN> 76.22032 103.07356 0.00000 40.01483 46.50701 DYNA EXTERN> -165.37483 -1170.11731 0.00000 -163.81164 0.00000 DYNA PRESS> 0.00000 -329.77108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.82401 254.66405 -1233.48806 308.43027 DYNA PROP> 21.99823 -975.79928 262.34826 3.02473 494.65662 DYNA INTERN> 76.22032 103.07356 0.00000 40.01483 46.50701 DYNA EXTERN> -165.37483 -1170.11731 0.00000 -163.81164 0.00000 DYNA PRESS> 0.00000 -329.77108 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 -978.43513 247.44428 -1225.87941 299.68623 DYNA PROP> 23.43481 -976.43244 255.53878 2.00269 -97.45249 DYNA INTERN> 90.87953 112.77433 0.00000 41.55890 40.12670 DYNA EXTERN> -158.03617 -1192.83272 0.00000 -160.34998 0.00000 DYNA PRESS> 0.00000 64.96833 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 -979.06943 247.77254 -1226.84197 300.08379 DYNA PROP> 21.94373 -976.26876 255.03344 2.80068 405.68582 DYNA INTERN> 93.33607 106.34998 0.00000 39.01988 42.88432 DYNA EXTERN> -160.50104 -1189.52986 0.00000 -158.40133 0.00000 DYNA PRESS> 0.00000 -270.45721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.06943 247.77254 -1226.84197 300.08379 DYNA PROP> 21.94373 -975.95495 255.03344 3.11448 405.68582 DYNA INTERN> 93.33607 106.34998 0.00000 39.01988 42.88432 DYNA EXTERN> -160.50104 -1189.52986 0.00000 -158.40133 0.00000 DYNA PRESS> 0.00000 -270.45721 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 -978.58875 249.67549 -1228.26424 302.38851 DYNA PROP> 22.11959 -976.31784 257.16580 2.27091 639.89371 DYNA INTERN> 92.30771 108.50818 0.00000 37.37401 33.09578 DYNA EXTERN> -169.84111 -1171.61092 0.00000 -158.09790 0.00000 DYNA PRESS> 0.00000 -426.59580 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 -978.57956 253.19505 -1231.77462 306.65113 DYNA PROP> 21.65302 -976.24003 260.39529 2.33954 49.10573 DYNA INTERN> 86.06224 107.87174 0.00000 42.05785 35.70232 DYNA EXTERN> -165.30083 -1184.68129 0.00000 -153.48665 0.00000 DYNA PRESS> 0.00000 -32.73715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.81715 246.88629 -1225.70344 299.01043 AVER PROP> 21.96352 -976.31598 254.39320 2.50117 255.93381 AVER INTERN> 83.04240 112.69630 0.00000 39.13550 37.98409 AVER EXTERN> -161.54937 -1178.80956 0.00000 -158.20279 0.00000 AVER PRESS> 0.00000 -170.62254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 60.00000 0.41382 8.75282 9.00857 10.60076 FLUC PROP> 0.65877 0.08866 8.47359 0.44191 246.42382 FLUC INTERN> 6.56539 6.94714 0.00000 4.07174 4.34249 FLUC EXTERN> 5.93565 9.68189 0.00000 3.75547 0.00000 FLUC PRESS> 0.00000 164.28254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.70011300E-05 -5.70011300E-05 E AT STEP 0 : -976.28745 -976.28745 CORR. COEFFICIENT : -0.18559291 -0.18559291 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.57956 253.19505 -1231.77462 306.65113 DYNA PROP> 21.65302 -977.60883 260.39529 0.97073 49.10573 DYNA INTERN> 86.06224 107.87174 0.00000 42.05785 35.70232 DYNA EXTERN> -165.30083 -1184.68129 0.00000 -153.48665 0.00000 DYNA PRESS> 0.00000 -32.73715 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 -978.63273 239.27168 -1217.90441 289.78818 DYNA PROP> 21.51948 -976.21274 246.54624 2.41999 200.85240 DYNA INTERN> 78.46571 108.64400 0.00000 46.72467 41.77281 DYNA EXTERN> -164.52125 -1176.58782 0.00000 -152.40252 0.00000 DYNA PRESS> 0.00000 -133.90160 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 -979.00162 255.85239 -1234.85401 309.86951 DYNA PROP> 20.71562 -976.22153 262.65198 2.78009 347.44459 DYNA INTERN> 72.03038 113.97255 0.00000 42.27268 40.21242 DYNA EXTERN> -168.97080 -1184.33665 0.00000 -150.03459 0.00000 DYNA PRESS> 0.00000 -231.62972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.00162 255.85239 -1234.85401 309.86951 DYNA PROP> 20.71562 -976.13950 262.65198 2.86212 347.44459 DYNA INTERN> 72.03038 113.97255 0.00000 42.27268 40.21242 DYNA EXTERN> -168.97080 -1184.33665 0.00000 -150.03459 0.00000 DYNA PRESS> 0.00000 -231.62972 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 -979.45336 260.78306 -1240.23642 315.84117 DYNA PROP> 19.41940 -976.12036 266.92348 3.33300 -97.63484 DYNA INTERN> 68.53186 116.29679 0.00000 43.79257 38.84041 DYNA EXTERN> -168.67022 -1190.65994 0.00000 -148.36789 0.00000 DYNA PRESS> 0.00000 65.08989 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 -978.66448 246.04424 -1224.70872 297.99060 DYNA PROP> 21.04159 -976.20783 253.07754 2.45666 655.12505 DYNA INTERN> 73.73475 120.18124 0.00000 36.45303 47.40317 DYNA EXTERN> -161.24746 -1191.01684 0.00000 -150.21661 0.00000 DYNA PRESS> 0.00000 -436.75004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.66448 246.04424 -1224.70872 297.99060 DYNA PROP> 21.04159 -977.60602 253.07754 1.05846 655.12505 DYNA INTERN> 73.73475 120.18124 0.00000 36.45303 47.40317 DYNA EXTERN> -161.24746 -1191.01684 0.00000 -150.21661 0.00000 DYNA PRESS> 0.00000 -436.75004 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 -978.38174 239.54311 -1217.92485 290.11691 DYNA PROP> 21.72668 -976.21793 246.83597 2.16381 199.31388 DYNA INTERN> 83.94392 120.81137 0.00000 37.01058 37.62792 DYNA EXTERN> -172.86007 -1173.38017 0.00000 -151.07840 0.00000 DYNA PRESS> 0.00000 -132.87592 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 -978.70349 254.50142 -1233.20491 308.23331 DYNA PROP> 21.26960 -976.12292 261.43871 2.58057 204.18802 DYNA INTERN> 82.04708 104.98111 0.00000 32.25809 42.55796 DYNA EXTERN> -165.61871 -1177.65917 0.00000 -151.77127 0.00000 DYNA PRESS> 0.00000 -136.12535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.70349 254.50142 -1233.20491 308.23331 DYNA PROP> 21.26960 -975.80384 261.43871 2.89965 204.18802 DYNA INTERN> 82.04708 104.98111 0.00000 32.25809 42.55796 DYNA EXTERN> -165.61871 -1177.65917 0.00000 -151.77127 0.00000 DYNA PRESS> 0.00000 -136.12535 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 -978.52653 251.25375 -1229.78028 304.29997 DYNA PROP> 21.86832 -976.18469 258.38046 2.34184 44.14168 DYNA INTERN> 81.00362 112.33685 0.00000 36.89419 35.61827 DYNA EXTERN> -169.63865 -1176.92451 0.00000 -149.07005 0.00000 DYNA PRESS> 0.00000 -29.42779 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 -978.06110 248.58576 -1226.64686 301.06870 DYNA PROP> 21.96283 -976.17040 256.10550 1.89070 -313.75482 DYNA INTERN> 81.06860 111.79560 0.00000 33.48262 36.24116 DYNA EXTERN> -148.89790 -1190.08436 0.00000 -150.25259 0.00000 DYNA PRESS> 0.00000 209.16988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.06110 248.58576 -1226.64686 301.06870 DYNA PROP> 21.96283 -974.59301 256.10550 3.46809 -313.75482 DYNA INTERN> 81.06860 111.79560 0.00000 33.48262 36.24116 DYNA EXTERN> -148.89790 -1190.08436 0.00000 -150.25259 0.00000 DYNA PRESS> 0.00000 209.16988 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 -978.85556 244.91968 -1223.77524 296.62861 DYNA PROP> 20.57458 -976.28955 251.50725 2.56601 353.37498 DYNA INTERN> 74.88248 114.32854 0.00000 42.86273 38.43025 DYNA EXTERN> -157.47243 -1183.25208 0.00000 -153.55473 0.00000 DYNA PRESS> 0.00000 -235.58332 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 -978.70720 242.57990 -1221.28709 293.79484 DYNA PROP> 20.90657 -976.24654 249.12756 2.46066 782.69469 DYNA INTERN> 82.28504 111.99115 0.00000 46.42956 41.45155 DYNA EXTERN> -174.83984 -1175.93395 0.00000 -152.67061 0.00000 DYNA PRESS> 0.00000 -521.79646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -978.58206 247.02104 -1225.60311 299.17363 AVER PROP> 21.46470 -976.21702 254.11324 2.36504 257.81370 AVER INTERN> 81.56715 113.07274 0.00000 40.72284 39.16890 AVER EXTERN> -165.55870 -1183.26681 0.00000 -151.30923 0.00000 AVER PRESS> 0.00000 -171.87580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 62.00000 0.39811 8.26458 8.51484 10.00945 FLUC PROP> 0.69267 0.07295 8.01094 0.43337 268.07018 FLUC INTERN> 6.29664 7.46252 0.00000 4.15377 4.31410 FLUC EXTERN> 6.75348 6.80361 0.00000 1.89208 0.00000 FLUC PRESS> 0.00000 178.71345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.97151703E-05 3.97151703E-05 E AT STEP 0 : -976.23690 -976.23690 CORR. COEFFICIENT : 0.15715191 0.15715191 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.70720 242.57990 -1221.28709 293.79484 DYNA PROP> 20.90657 -975.80565 249.12756 2.90155 782.69469 DYNA INTERN> 82.28504 111.99115 0.00000 46.42956 41.45155 DYNA EXTERN> -174.83984 -1175.93395 0.00000 -152.67061 0.00000 DYNA PRESS> 0.00000 -521.79646 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 -978.11052 235.48298 -1213.59351 285.19959 DYNA PROP> 21.46738 -976.34121 242.74190 1.76932 91.50363 DYNA INTERN> 81.47193 114.01001 0.00000 43.09474 40.61354 DYNA EXTERN> -159.83622 -1181.59061 0.00000 -151.35690 0.00000 DYNA PRESS> 0.00000 -61.00242 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 -978.73935 243.18156 -1221.92091 294.52353 DYNA PROP> 20.77183 -976.17798 249.85727 2.56136 405.96147 DYNA INTERN> 80.91625 117.17192 0.00000 51.56987 41.90274 DYNA EXTERN> -158.70860 -1206.03462 0.00000 -148.73846 0.00000 DYNA PRESS> 0.00000 -270.64098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.73935 243.18156 -1221.92091 294.52353 DYNA PROP> 20.77183 -975.62375 249.85727 3.11560 405.96147 DYNA INTERN> 80.91625 117.17192 0.00000 51.56987 41.90274 DYNA EXTERN> -158.70860 -1206.03462 0.00000 -148.73846 0.00000 DYNA PRESS> 0.00000 -270.64098 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 -978.27407 251.85498 -1230.12904 305.02813 DYNA PROP> 21.87317 -976.23914 259.06971 2.03493 526.70152 DYNA INTERN> 90.44456 108.66135 0.00000 44.82479 29.35464 DYNA EXTERN> -159.41143 -1194.41610 0.00000 -149.58686 0.00000 DYNA PRESS> 0.00000 -351.13435 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 -978.55617 247.39630 -1225.95247 299.62812 DYNA PROP> 20.92255 -976.08008 254.16738 2.47609 872.46681 DYNA INTERN> 89.05004 102.68870 0.00000 41.24726 44.17455 DYNA EXTERN> -177.51213 -1177.78279 0.00000 -147.81810 0.00000 DYNA PRESS> 0.00000 -581.64454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.55617 247.39630 -1225.95247 299.62812 DYNA PROP> 20.92255 -976.64070 254.16738 1.91547 872.46681 DYNA INTERN> 89.05004 102.68870 0.00000 41.24726 44.17455 DYNA EXTERN> -177.51213 -1177.78279 0.00000 -147.81810 0.00000 DYNA PRESS> 0.00000 -581.64454 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 -979.06799 264.83994 -1243.90792 320.75456 DYNA PROP> 20.09370 -976.10026 271.23269 2.96772 418.06027 DYNA INTERN> 75.56991 110.08332 0.00000 44.30244 34.12517 DYNA EXTERN> -172.95196 -1188.09720 0.00000 -146.93960 0.00000 DYNA PRESS> 0.00000 -278.70685 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 -978.76466 259.68411 -1238.44877 314.51020 DYNA PROP> 20.85101 -976.17277 266.37002 2.59188 262.59902 DYNA INTERN> 82.45331 105.33082 0.00000 40.73198 34.53445 DYNA EXTERN> -169.50889 -1183.65974 0.00000 -148.33069 0.00000 DYNA PRESS> 0.00000 -175.06602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.76466 259.68411 -1238.44877 314.51020 DYNA PROP> 20.85101 -975.71910 266.37002 3.04556 262.59902 DYNA INTERN> 82.45331 105.33082 0.00000 40.73198 34.53445 DYNA EXTERN> -169.50889 -1183.65974 0.00000 -148.33069 0.00000 DYNA PRESS> 0.00000 -175.06602 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 -978.09221 242.13930 -1220.23150 293.26122 DYNA PROP> 22.19356 -976.14506 249.51890 1.94715 408.23628 DYNA INTERN> 93.01984 106.35364 0.00000 41.18982 41.38933 DYNA EXTERN> -157.98391 -1199.40888 0.00000 -144.79134 0.00000 DYNA PRESS> 0.00000 -272.15752 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 -978.75406 245.21652 -1223.97058 296.98813 DYNA PROP> 20.74629 -975.99988 252.02703 2.75417 52.60881 DYNA INTERN> 76.07061 121.41290 0.00000 39.08911 33.26753 DYNA EXTERN> -164.66764 -1184.06908 0.00000 -145.07402 0.00000 DYNA PRESS> 0.00000 -35.07254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98961 OLD TEMPERATURE - 296.9881 NEW TEMPERATURE - 290.8485 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.2904622 VELOCITY : 3.87668986E-14 1.46098096E-14 -1.03035556E-02 ANGULAR MOMENTUM : 215.07886 719.23739 -1.19198262E-10 KINETIC ENERGY : 0.18669687 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.10016 238.87042 -1223.97058 289.30220 DYNA PROP> 20.74629 -982.83161 245.67997 2.26854 52.05508 DYNA INTERN> 76.07061 121.41290 0.00000 39.08911 33.26753 DYNA EXTERN> -164.66764 -1184.06908 0.00000 -145.07402 0.00000 DYNA PRESS> 0.00000 -34.70339 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 -984.38256 226.01380 -1210.39637 273.73121 DYNA PROP> 22.04135 -982.62254 233.47864 1.76002 182.89127 DYNA INTERN> 83.54570 121.48672 0.00000 41.32541 37.54689 DYNA EXTERN> -161.58507 -1185.62652 0.00000 -147.08950 0.00000 DYNA PRESS> 0.00000 -121.92751 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 -985.40396 256.78927 -1242.19323 311.00418 DYNA PROP> 20.49627 -982.59852 263.34268 2.80544 391.73664 DYNA INTERN> 79.40307 104.59264 0.00000 38.35513 36.66535 DYNA EXTERN> -156.81356 -1193.40374 0.00000 -150.99212 0.00000 DYNA PRESS> 0.00000 -261.15776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -979.76645 247.12079 -1226.88725 299.29444 AVER PROP> 21.17707 -977.45195 254.06649 2.31450 238.61724 AVER INTERN> 81.23924 113.70880 0.00000 41.69814 37.16729 AVER EXTERN> -164.31328 -1188.37926 0.00000 -148.00818 0.00000 AVER PRESS> 0.00000 -159.07816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 64.00000 2.58744 8.99486 9.12411 10.89391 FLUC PROP> 0.61141 2.55368 8.77475 0.39633 283.41081 FLUC INTERN> 6.09899 7.48263 0.00000 4.54823 4.50283 FLUC EXTERN> 7.26506 7.46873 0.00000 1.91631 0.00000 FLUC PRESS> 0.00000 188.94054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.01858534E-03 -6.01858534E-03 E AT STEP 0 : -974.43965 -974.43965 CORR. COEFFICIENT : -0.68035607 -0.68035607 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.40396 256.78927 -1242.19323 311.00418 DYNA PROP> 20.49627 -985.03976 263.34268 0.36421 391.73664 DYNA INTERN> 79.40307 104.59264 0.00000 38.35513 36.66535 DYNA EXTERN> -156.81356 -1193.40374 0.00000 -150.99212 0.00000 DYNA PRESS> 0.00000 -261.15776 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 -984.70983 238.60124 -1223.31108 288.97619 DYNA PROP> 20.97516 -982.76334 245.73998 1.94650 637.62407 DYNA INTERN> 84.75443 117.01498 0.00000 45.15531 34.16843 DYNA EXTERN> -173.77942 -1175.98046 0.00000 -154.64435 0.00000 DYNA PRESS> 0.00000 -425.08272 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 -985.13559 243.84977 -1228.98536 295.33282 DYNA PROP> 20.85703 -982.68016 250.81354 2.45544 -5.45261 DYNA INTERN> 78.90119 117.34938 0.00000 39.59465 40.37561 DYNA EXTERN> -157.73135 -1193.10572 0.00000 -154.36913 0.00000 DYNA PRESS> 0.00000 3.63508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.13559 243.84977 -1228.98536 295.33282 DYNA PROP> 20.85703 -983.25113 250.81354 1.88446 -5.45261 DYNA INTERN> 78.90119 117.34938 0.00000 39.59465 40.37561 DYNA EXTERN> -157.73135 -1193.10572 0.00000 -154.36913 0.00000 DYNA PRESS> 0.00000 3.63508 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 -984.88294 242.05811 -1226.94105 293.16289 DYNA PROP> 21.85649 -982.66420 249.38446 2.21874 -3.80808 DYNA INTERN> 90.13255 104.35223 0.00000 40.25085 30.96120 DYNA EXTERN> -157.60324 -1182.33153 0.00000 -152.70311 0.00000 DYNA PRESS> 0.00000 2.53872 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 -985.36329 245.10584 -1230.46913 296.85408 DYNA PROP> 21.50274 -982.69811 251.96251 2.66518 249.77246 DYNA INTERN> 96.00070 105.62882 0.00000 36.08216 33.11046 DYNA EXTERN> -163.20042 -1188.78064 0.00000 -149.31021 0.00000 DYNA PRESS> 0.00000 -166.51498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.36329 245.10584 -1230.46913 296.85408 DYNA PROP> 21.50274 -981.45633 251.96251 3.90696 249.77246 DYNA INTERN> 96.00070 105.62882 0.00000 36.08216 33.11046 DYNA EXTERN> -163.20042 -1188.78064 0.00000 -149.31021 0.00000 DYNA PRESS> 0.00000 -166.51498 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 -985.08935 247.52349 -1232.61283 299.78215 DYNA PROP> 21.16733 -982.62844 254.50879 2.46091 508.23121 DYNA INTERN> 71.81770 114.68097 0.00000 36.10004 45.19460 DYNA EXTERN> -171.39533 -1179.11598 0.00000 -149.89485 0.00000 DYNA PRESS> 0.00000 -338.82081 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 -985.77461 261.44091 -1247.21552 316.63791 DYNA PROP> 20.24109 -982.55839 267.82461 3.21622 40.74377 DYNA INTERN> 77.18320 115.12941 0.00000 38.60385 28.73939 DYNA EXTERN> -170.57409 -1187.12280 0.00000 -149.17449 0.00000 DYNA PRESS> 0.00000 -27.16251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.77461 261.44091 -1247.21552 316.63791 DYNA PROP> 20.24109 -983.67255 267.82461 2.10206 40.74377 DYNA INTERN> 77.18320 115.12941 0.00000 38.60385 28.73939 DYNA EXTERN> -170.57409 -1187.12280 0.00000 -149.17449 0.00000 DYNA PRESS> 0.00000 -27.16251 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 -984.53674 240.42505 -1224.96179 291.18505 DYNA PROP> 22.19875 -982.72578 248.15407 1.81096 475.18690 DYNA INTERN> 98.11744 111.40987 0.00000 38.82787 33.27102 DYNA EXTERN> -166.15989 -1189.73521 0.00000 -150.69289 0.00000 DYNA PRESS> 0.00000 -316.79127 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 -985.41649 234.33933 -1219.75582 283.81448 DYNA PROP> 20.56395 -982.61139 241.18882 2.80510 237.39509 DYNA INTERN> 82.09917 121.81473 0.00000 42.32605 35.97474 DYNA EXTERN> -167.77156 -1184.60396 0.00000 -149.59500 0.00000 DYNA PRESS> 0.00000 -158.26339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.41649 234.33933 -1219.75582 283.81448 DYNA PROP> 20.56395 -983.54629 241.18882 1.87020 237.39509 DYNA INTERN> 82.09917 121.81473 0.00000 42.32605 35.97474 DYNA EXTERN> -167.77156 -1184.60396 0.00000 -149.59500 0.00000 DYNA PRESS> 0.00000 -158.26339 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 -984.56038 237.24936 -1221.80973 287.33889 DYNA PROP> 21.96074 -982.67295 245.03765 1.88743 348.33065 DYNA INTERN> 79.92213 122.37540 0.00000 42.60785 37.54264 DYNA EXTERN> -163.33333 -1192.96505 0.00000 -147.95937 0.00000 DYNA PRESS> 0.00000 -232.22043 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 -985.40430 257.52503 -1242.92933 311.89528 DYNA PROP> 21.33368 -982.61772 264.68041 2.78658 -123.17756 DYNA INTERN> 80.78817 115.03943 0.00000 41.09607 35.15859 DYNA EXTERN> -174.65756 -1192.25279 0.00000 -148.10124 0.00000 DYNA PRESS> 0.00000 82.11837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.03675 244.35896 -1229.39570 295.94951 AVER PROP> 21.29409 -982.65971 251.48744 2.37703 263.78544 AVER INTERN> 82.41709 116.07039 0.00000 40.19939 36.20117 AVER EXTERN> -167.63334 -1185.88919 0.00000 -150.76122 0.00000 AVER PRESS> 0.00000 -175.85696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 66.00000 0.39286 8.87676 9.12908 10.75087 FLUC PROP> 0.63698 0.05584 8.64604 0.42775 225.55197 FLUC INTERN> 6.32556 6.77424 0.00000 4.44716 4.12473 FLUC EXTERN> 6.30388 5.82489 0.00000 2.31389 0.00000 FLUC PRESS> 0.00000 150.36798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.21500170E-05 7.21500170E-05 E AT STEP 0 : -982.69583 -982.69583 CORR. COEFFICIENT : 0.37299995 0.37299995 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.40430 257.52503 -1242.92933 311.89528 DYNA PROP> 21.33368 -981.61908 264.68041 3.78521 -123.17756 DYNA INTERN> 80.78817 115.03943 0.00000 41.09607 35.15859 DYNA EXTERN> -174.65756 -1192.25279 0.00000 -148.10124 0.00000 DYNA PRESS> 0.00000 82.11837 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 -985.34080 251.69516 -1237.03596 304.83457 DYNA PROP> 21.34735 -982.61451 259.02907 2.72629 -18.90743 DYNA INTERN> 69.56755 119.12433 0.00000 31.91914 43.71738 DYNA EXTERN> -158.98551 -1195.62057 0.00000 -146.75828 0.00000 DYNA PRESS> 0.00000 12.60495 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 -985.47863 256.42922 -1241.90786 310.56812 DYNA PROP> 21.02020 -982.53630 263.47461 2.94233 654.35870 DYNA INTERN> 77.65644 105.85045 0.00000 42.71080 39.12414 DYNA EXTERN> -174.01456 -1186.69148 0.00000 -146.54364 0.00000 DYNA PRESS> 0.00000 -436.23913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.47863 256.42922 -1241.90786 310.56812 DYNA PROP> 21.02020 -982.86073 263.47461 2.61791 654.35870 DYNA INTERN> 77.65644 105.85045 0.00000 42.71080 39.12414 DYNA EXTERN> -174.01456 -1186.69148 0.00000 -146.54364 0.00000 DYNA PRESS> 0.00000 -436.23913 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 -985.05188 251.75010 -1236.80198 304.90111 DYNA PROP> 21.97464 -982.54217 259.14783 2.50971 98.00238 DYNA INTERN> 91.40825 113.09907 0.00000 32.12883 31.82050 DYNA EXTERN> -163.46960 -1193.67919 0.00000 -148.10984 0.00000 DYNA PRESS> 0.00000 -65.33492 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 -985.27803 238.44007 -1223.71811 288.78100 DYNA PROP> 22.25582 -982.56360 245.77842 2.71444 541.66874 DYNA INTERN> 92.74879 106.61763 0.00000 43.13501 30.39073 DYNA EXTERN> -164.32809 -1181.94272 0.00000 -150.33947 0.00000 DYNA PRESS> 0.00000 -361.11250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.27803 238.44007 -1223.71811 288.78100 DYNA PROP> 22.25582 -983.92609 245.77842 1.35195 541.66874 DYNA INTERN> 92.74879 106.61763 0.00000 43.13501 30.39073 DYNA EXTERN> -164.32809 -1181.94272 0.00000 -150.33947 0.00000 DYNA PRESS> 0.00000 -361.11250 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 -985.56476 248.42560 -1233.99035 300.87472 DYNA PROP> 20.97500 -982.57252 255.36385 2.99224 958.47439 DYNA INTERN> 80.11304 116.55721 0.00000 41.95821 35.33990 DYNA EXTERN> -181.03856 -1173.67620 0.00000 -153.24396 0.00000 DYNA PRESS> 0.00000 -638.98292 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 -985.32784 254.68848 -1240.01631 308.45986 DYNA PROP> 21.54457 -982.58577 262.08454 2.74206 -74.52048 DYNA INTERN> 77.69449 109.31867 0.00000 38.02982 37.85912 DYNA EXTERN> -163.28025 -1190.51731 0.00000 -149.12085 0.00000 DYNA PRESS> 0.00000 49.68032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.32784 254.68848 -1240.01631 308.45986 DYNA PROP> 21.54457 -983.05182 262.08454 2.27602 -74.52048 DYNA INTERN> 77.69449 109.31867 0.00000 38.02982 37.85912 DYNA EXTERN> -163.28025 -1190.51731 0.00000 -149.12085 0.00000 DYNA PRESS> 0.00000 49.68032 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 -984.97003 240.48173 -1225.45176 291.25370 DYNA PROP> 22.61698 -982.60005 248.21352 2.36998 389.56240 DYNA INTERN> 89.61886 115.94407 0.00000 34.84185 32.40256 DYNA EXTERN> -162.44666 -1183.02744 0.00000 -152.78500 0.00000 DYNA PRESS> 0.00000 -259.70827 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 -985.55387 254.73947 -1240.29334 308.52162 DYNA PROP> 21.07842 -982.62173 261.72191 2.93214 313.38560 DYNA INTERN> 78.73509 104.47712 0.00000 35.78511 43.63505 DYNA EXTERN> -171.45942 -1177.52605 0.00000 -153.94023 0.00000 DYNA PRESS> 0.00000 -208.92373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.55387 254.73947 -1240.29334 308.52162 DYNA PROP> 21.07842 -985.14899 261.72191 0.40488 313.38560 DYNA INTERN> 78.73509 104.47712 0.00000 35.78511 43.63505 DYNA EXTERN> -171.45942 -1177.52605 0.00000 -153.94023 0.00000 DYNA PRESS> 0.00000 -208.92373 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 -985.16602 248.90580 -1234.07182 301.45631 DYNA PROP> 21.39617 -982.58560 256.12761 2.58041 430.44630 DYNA INTERN> 78.98624 115.09954 0.00000 35.37857 33.72334 DYNA EXTERN> -175.91222 -1168.70421 0.00000 -152.64307 0.00000 DYNA PRESS> 0.00000 -286.96420 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 -984.92015 230.86353 -1215.78368 279.60485 DYNA PROP> 22.26556 -982.69345 238.40338 2.22669 18.37985 DYNA INTERN> 89.06311 102.12903 0.00000 40.13325 40.73920 DYNA EXTERN> -161.65877 -1169.90297 0.00000 -156.28653 0.00000 DYNA PRESS> 0.00000 -12.25323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.09146 243.72646 -1228.81792 295.18348 AVER PROP> 21.80654 -982.60348 251.19261 2.48798 248.96197 AVER INTERN> 84.46825 113.68604 0.00000 37.31340 36.63598 AVER EXTERN> -167.51904 -1182.89603 0.00000 -150.50652 0.00000 AVER PRESS> 0.00000 -165.97465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 68.00000 0.38877 8.59286 8.86318 10.40704 FLUC PROP> 0.59466 0.05436 8.34132 0.41983 263.37801 FLUC INTERN> 6.54813 7.60301 0.00000 4.23216 4.09050 FLUC EXTERN> 7.17919 8.62975 0.00000 2.75296 0.00000 FLUC PRESS> 0.00000 175.58534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.45674736E-05 -2.45674736E-05 E AT STEP 0 : -982.59118 -982.59118 CORR. COEFFICIENT : -0.13046033 -0.13046033 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.92015 230.86353 -1215.78368 279.60485 DYNA PROP> 22.26556 -982.34469 238.40338 2.57545 18.37985 DYNA INTERN> 89.06311 102.12903 0.00000 40.13325 40.73920 DYNA EXTERN> -161.65877 -1169.90297 0.00000 -156.28653 0.00000 DYNA PRESS> 0.00000 -12.25323 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 -984.34172 223.73521 -1208.07693 270.97155 DYNA PROP> 22.83733 -982.53282 231.74549 1.80890 -127.09482 DYNA INTERN> 91.62870 119.63172 0.00000 35.25937 38.29252 DYNA EXTERN> -154.06051 -1187.05941 0.00000 -151.76933 0.00000 DYNA PRESS> 0.00000 84.72988 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 -985.55390 253.17080 -1238.72470 306.62176 DYNA PROP> 21.20431 -982.52155 259.98608 3.03235 147.44136 DYNA INTERN> 87.04112 102.72093 0.00000 35.74204 36.63959 DYNA EXTERN> -159.91782 -1189.21031 0.00000 -151.74024 0.00000 DYNA PRESS> 0.00000 -98.29424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.55390 253.17080 -1238.72470 306.62176 DYNA PROP> 21.20431 -983.24098 259.98608 2.31292 147.44136 DYNA INTERN> 87.04112 102.72093 0.00000 35.74204 36.63959 DYNA EXTERN> -159.91782 -1189.21031 0.00000 -151.74024 0.00000 DYNA PRESS> 0.00000 -98.29424 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 -985.09216 241.43049 -1226.52265 292.40276 DYNA PROP> 21.43672 -982.61963 248.47804 2.47252 -50.23743 DYNA INTERN> 89.31327 99.87735 0.00000 40.78711 34.17158 DYNA EXTERN> -155.78732 -1179.35978 0.00000 -155.52486 0.00000 DYNA PRESS> 0.00000 33.49162 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 -984.41152 218.52879 -1202.94031 264.66592 DYNA PROP> 22.44769 -982.60343 226.32587 1.80810 1000.16898 DYNA INTERN> 106.70176 121.30963 0.00000 44.06235 42.47691 DYNA EXTERN> -184.35211 -1176.29086 0.00000 -156.84800 0.00000 DYNA PRESS> 0.00000 -666.77932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.41152 218.52879 -1202.94031 264.66592 DYNA PROP> 22.44769 -980.35432 226.32587 4.05720 1000.16898 DYNA INTERN> 106.70176 121.30963 0.00000 44.06235 42.47691 DYNA EXTERN> -184.35211 -1176.29086 0.00000 -156.84800 0.00000 DYNA PRESS> 0.00000 -666.77932 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 -985.05024 244.16432 -1229.21456 295.71377 DYNA PROP> 21.58914 -982.63825 251.52806 2.41199 529.17798 DYNA INTERN> 85.19928 114.46220 0.00000 35.17438 37.31625 DYNA EXTERN> -170.96355 -1175.20128 0.00000 -155.20184 0.00000 DYNA PRESS> 0.00000 -352.78532 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 -984.89529 241.81583 -1226.71112 292.86946 DYNA PROP> 21.72583 -982.60499 249.29069 2.29030 70.77781 DYNA INTERN> 80.56171 113.04910 0.00000 36.53044 47.66796 DYNA EXTERN> -163.68159 -1188.71645 0.00000 -152.12231 0.00000 DYNA PRESS> 0.00000 -47.18521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34600 69.20000 -984.89529 241.81583 -1226.71112 292.86946 DYNA PROP> 21.72583 -981.45434 249.29069 3.44095 70.77781 DYNA INTERN> 80.56171 113.04910 0.00000 36.53044 47.66796 DYNA EXTERN> -163.68159 -1188.71645 0.00000 -152.12231 0.00000 DYNA PRESS> 0.00000 -47.18521 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 -985.85430 248.61562 -1234.46992 301.10486 DYNA PROP> 20.76815 -982.52423 255.20071 3.33007 51.61725 DYNA INTERN> 74.47392 109.54789 0.00000 34.10672 44.21663 DYNA EXTERN> -155.35935 -1191.11166 0.00000 -150.34406 0.00000 DYNA PRESS> 0.00000 -34.41150 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 -985.47046 252.37001 -1237.84048 305.65191 DYNA PROP> 21.62344 -982.60998 259.32347 2.86048 192.45109 DYNA INTERN> 82.92548 97.22024 0.00000 36.96708 42.45567 DYNA EXTERN> -161.04117 -1188.21860 0.00000 -148.14918 0.00000 DYNA PRESS> 0.00000 -128.30073 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> 34800 69.60000 -985.47046 252.37001 -1237.84048 305.65191 DYNA PROP> 21.62344 -986.47609 259.32347 -1.00563 192.45109 DYNA INTERN> 82.92548 97.22024 0.00000 36.96708 42.45567 DYNA EXTERN> -161.04117 -1188.21860 0.00000 -148.14918 0.00000 DYNA PRESS> 0.00000 -128.30073 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 -985.04303 256.12200 -1241.16503 310.19603 DYNA PROP> 21.42560 -982.55097 263.13631 2.49206 235.38325 DYNA INTERN> 82.17655 103.72807 0.00000 39.75343 34.62745 DYNA EXTERN> -156.36910 -1201.32996 0.00000 -143.75147 0.00000 DYNA PRESS> 0.00000 -156.92217 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 -984.42653 248.85063 -1233.27716 301.38949 DYNA PROP> 21.96183 -982.61452 256.55023 1.81201 96.42181 DYNA INTERN> 79.30933 115.47411 0.00000 33.93820 40.55238 DYNA EXTERN> -181.35799 -1173.00043 0.00000 -148.19276 0.00000 DYNA PRESS> 0.00000 -64.28121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.02462 244.98721 -1230.01183 296.71041 AVER PROP> 21.73714 -982.59420 252.27938 2.43041 249.81065 AVER INTERN> 82.99244 110.62139 0.00000 38.65289 38.96722 AVER EXTERN> -166.59412 -1182.95047 0.00000 -151.70119 0.00000 AVER PRESS> 0.00000 -166.54043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 70.00000 0.39075 8.18044 8.44857 9.90755 FLUC PROP> 0.66377 0.05581 7.92815 0.42258 299.34553 FLUC INTERN> 6.71277 6.50126 0.00000 3.64513 4.51811 FLUC EXTERN> 7.90763 7.97038 0.00000 3.69857 0.00000 FLUC PRESS> 0.00000 199.56369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89493914E-05 2.89493914E-05 E AT STEP 0 : -982.60869 -982.60869 CORR. COEFFICIENT : 0.14973120 0.14973120 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.42653 248.85063 -1233.27716 301.38949 DYNA PROP> 21.96183 -982.06978 256.55023 2.35675 96.42181 DYNA INTERN> 79.30933 115.47411 0.00000 33.93820 40.55238 DYNA EXTERN> -181.35799 -1173.00043 0.00000 -148.19276 0.00000 DYNA PRESS> 0.00000 -64.28121 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 -984.75035 247.83983 -1232.59018 300.16528 DYNA PROP> 21.93909 -982.55704 255.27153 2.19331 383.17188 DYNA INTERN> 84.60464 101.24347 0.00000 45.84039 35.68009 DYNA EXTERN> -162.89421 -1188.73263 0.00000 -148.33194 0.00000 DYNA PRESS> 0.00000 -255.44792 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 -984.90252 248.06768 -1232.97020 300.44124 DYNA PROP> 21.79012 -982.60167 255.13585 2.30085 219.86118 DYNA INTERN> 86.70580 97.01504 0.00000 47.31302 35.20253 DYNA EXTERN> -170.85742 -1180.37018 0.00000 -147.97898 0.00000 DYNA PRESS> 0.00000 -146.57412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90252 248.06768 -1232.97020 300.44124 DYNA PROP> 21.79012 -983.01992 255.13585 1.88260 219.86118 DYNA INTERN> 86.70580 97.01504 0.00000 47.31302 35.20253 DYNA EXTERN> -170.85742 -1180.37018 0.00000 -147.97898 0.00000 DYNA PRESS> 0.00000 -146.57412 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 -985.00901 237.51608 -1222.52509 287.66192 DYNA PROP> 20.90738 -982.63820 244.38569 2.37081 407.56951 DYNA INTERN> 74.89475 103.63348 0.00000 51.34062 41.99960 DYNA EXTERN> -167.94134 -1175.28503 0.00000 -151.16716 0.00000 DYNA PRESS> 0.00000 -271.71301 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 -984.44114 239.12877 -1223.56991 289.61510 DYNA PROP> 22.08709 -982.77115 246.89548 1.66999 534.90133 DYNA INTERN> 80.57190 121.35625 0.00000 39.36022 43.13257 DYNA EXTERN> -172.12235 -1185.10095 0.00000 -150.76754 0.00000 DYNA PRESS> 0.00000 -356.60089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.44114 239.12877 -1223.56991 289.61510 DYNA PROP> 22.08709 -981.46068 246.89548 2.98046 534.90133 DYNA INTERN> 80.57190 121.35625 0.00000 39.36022 43.13257 DYNA EXTERN> -172.12235 -1185.10095 0.00000 -150.76754 0.00000 DYNA PRESS> 0.00000 -356.60089 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 -984.80334 235.34384 -1220.14717 285.03106 DYNA PROP> 21.32229 -982.70822 242.72133 2.09511 -64.79962 DYNA INTERN> 86.01736 108.14326 0.00000 43.98167 40.93362 DYNA EXTERN> -161.40430 -1184.30351 0.00000 -153.51526 0.00000 DYNA PRESS> 0.00000 43.19974 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 -985.47059 265.25393 -1250.72452 321.25595 DYNA PROP> 21.21185 -982.72718 272.16382 2.74341 567.51779 DYNA INTERN> 83.40527 105.22026 0.00000 32.35780 32.04187 DYNA EXTERN> -165.63319 -1182.29840 0.00000 -155.81814 0.00000 DYNA PRESS> 0.00000 -378.34519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.47059 265.25393 -1250.72452 321.25595 DYNA PROP> 21.21185 -981.95900 272.16382 3.51159 567.51779 DYNA INTERN> 83.40527 105.22026 0.00000 32.35780 32.04187 DYNA EXTERN> -165.63319 -1182.29840 0.00000 -155.81814 0.00000 DYNA PRESS> 0.00000 -378.34519 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 -984.86093 236.64970 -1221.51062 286.61262 DYNA PROP> 21.49958 -982.72982 244.13212 2.13110 137.80394 DYNA INTERN> 89.11827 116.65395 0.00000 39.72654 30.78032 DYNA EXTERN> -153.93814 -1189.15011 0.00000 -154.70146 0.00000 DYNA PRESS> 0.00000 -91.86929 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 -985.21866 230.33200 -1215.55066 278.96110 DYNA PROP> 21.01949 -982.78825 237.32700 2.43041 480.56568 DYNA INTERN> 84.76846 117.99650 0.00000 35.59423 38.04195 DYNA EXTERN> -147.73434 -1186.66228 0.00000 -157.55518 0.00000 DYNA PRESS> 0.00000 -320.37712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.21866 230.33200 -1215.55066 278.96110 DYNA PROP> 21.01949 -986.01896 237.32700 -0.80030 480.56568 DYNA INTERN> 84.76846 117.99650 0.00000 35.59423 38.04195 DYNA EXTERN> -147.73434 -1186.66228 0.00000 -157.55518 0.00000 DYNA PRESS> 0.00000 -320.37712 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 -984.05236 232.06853 -1216.12089 281.06425 DYNA PROP> 22.41172 -982.80491 240.00798 1.24745 -282.35842 DYNA INTERN> 89.04901 116.04305 0.00000 39.95767 41.50876 DYNA EXTERN> -154.58056 -1192.45737 0.00000 -155.64145 0.00000 DYNA PRESS> 0.00000 188.23895 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 -985.70685 246.08753 -1231.79438 298.04303 DYNA PROP> 19.82289 -982.57567 252.34647 3.13118 690.67467 DYNA INTERN> 72.70848 102.27856 0.00000 48.92640 41.38591 DYNA EXTERN> -170.62391 -1168.92481 0.00000 -157.54500 0.00000 DYNA PRESS> 0.00000 -460.44978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.03855 243.66854 -1228.70709 295.11332 AVER PROP> 21.16740 -982.67446 250.75644 2.36410 258.04795 AVER INTERN> 80.57188 111.18481 0.00000 40.30343 37.95226 AVER EXTERN> -162.19765 -1183.50547 0.00000 -153.01635 0.00000 AVER PRESS> 0.00000 -172.03197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 72.00000 0.42631 9.28922 9.56995 11.25042 FLUC PROP> 0.71076 0.08273 9.03751 0.45829 259.76364 FLUC INTERN> 6.70355 7.30092 0.00000 5.12148 4.66660 FLUC EXTERN> 7.32827 5.94917 0.00000 3.41573 0.00000 FLUC PRESS> 0.00000 173.17576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.97545043E-04 -1.97545043E-04 E AT STEP 0 : -982.57558 -982.57558 CORR. COEFFICIENT : -0.68926847 -0.68926847 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.70685 246.08753 -1231.79438 298.04303 DYNA PROP> 19.82289 -982.15472 252.34647 3.55213 690.67467 DYNA INTERN> 72.70848 102.27856 0.00000 48.92640 41.38591 DYNA EXTERN> -170.62391 -1168.92481 0.00000 -157.54500 0.00000 DYNA PRESS> 0.00000 -460.44978 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 -985.01858 249.99749 -1235.01607 302.77849 DYNA PROP> 21.02886 -982.70410 257.01475 2.31448 -319.40044 DYNA INTERN> 76.53329 119.59003 0.00000 35.91719 32.01489 DYNA EXTERN> -157.31295 -1187.65246 0.00000 -154.10606 0.00000 DYNA PRESS> 0.00000 212.93363 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 -985.31435 244.24110 -1229.55544 295.80676 DYNA PROP> 19.60373 -982.56702 250.74062 2.74733 145.21508 DYNA INTERN> 62.21529 134.69289 0.00000 38.61933 33.78983 DYNA EXTERN> -162.79256 -1180.27681 0.00000 -155.80342 0.00000 DYNA PRESS> 0.00000 -96.81006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.31435 244.24110 -1229.55544 295.80676 DYNA PROP> 19.60373 -983.17114 250.74062 2.14321 145.21508 DYNA INTERN> 62.21529 134.69289 0.00000 38.61933 33.78983 DYNA EXTERN> -162.79256 -1180.27681 0.00000 -155.80342 0.00000 DYNA PRESS> 0.00000 -96.81006 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 -984.84412 244.60217 -1229.44629 296.24407 DYNA PROP> 20.92408 -982.66580 251.73311 2.17832 -19.21691 DYNA INTERN> 73.24902 125.25349 0.00000 40.81886 30.30323 DYNA EXTERN> -154.45142 -1190.41415 0.00000 -154.20532 0.00000 DYNA PRESS> 0.00000 12.81128 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 -985.15911 237.84055 -1222.99965 288.05489 DYNA PROP> 21.22783 -982.64942 244.84298 2.50968 198.44507 DYNA INTERN> 77.87924 120.02730 0.00000 36.83361 33.15185 DYNA EXTERN> -158.12822 -1177.65908 0.00000 -155.10435 0.00000 DYNA PRESS> 0.00000 -132.29672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.15911 237.84055 -1222.99965 288.05489 DYNA PROP> 21.22783 -982.36692 244.84298 2.79219 198.44507 DYNA INTERN> 77.87924 120.02730 0.00000 36.83361 33.15185 DYNA EXTERN> -158.12822 -1177.65908 0.00000 -155.10435 0.00000 DYNA PRESS> 0.00000 -132.29672 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 -984.83040 241.51985 -1226.35026 292.51100 DYNA PROP> 21.41676 -982.78039 248.67262 2.05001 452.27106 DYNA INTERN> 81.55498 113.76460 0.00000 39.37781 36.08655 DYNA EXTERN> -155.88378 -1183.01504 0.00000 -158.23537 0.00000 DYNA PRESS> 0.00000 -301.51404 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 -985.36127 259.13459 -1244.49586 313.84466 DYNA PROP> 20.80506 -982.83929 265.90255 2.52198 -83.46062 DYNA INTERN> 73.95573 122.45583 0.00000 36.17045 29.57903 DYNA EXTERN> -165.51869 -1181.64580 0.00000 -159.49240 0.00000 DYNA PRESS> 0.00000 55.64041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.36127 259.13459 -1244.49586 313.84466 DYNA PROP> 20.80506 -983.42734 265.90255 1.93394 -83.46062 DYNA INTERN> 73.95573 122.45583 0.00000 36.17045 29.57903 DYNA EXTERN> -165.51869 -1181.64580 0.00000 -159.49240 0.00000 DYNA PRESS> 0.00000 55.64041 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 -985.92763 249.78310 -1235.71073 302.51883 DYNA PROP> 19.43175 -982.66626 256.03657 3.26137 348.01453 DYNA INTERN> 71.23999 107.24855 0.00000 44.10244 34.79684 DYNA EXTERN> -160.97342 -1175.19809 0.00000 -156.92703 0.00000 DYNA PRESS> 0.00000 -232.00969 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 -984.65662 247.94951 -1232.60613 300.29812 DYNA PROP> 21.70954 -982.81186 255.49351 1.84476 368.44306 DYNA INTERN> 82.08903 121.49549 0.00000 32.83587 34.73247 DYNA EXTERN> -174.75370 -1175.21666 0.00000 -153.78863 0.00000 DYNA PRESS> 0.00000 -245.62870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.65662 247.94951 -1232.60613 300.29812 DYNA PROP> 21.70954 -983.01980 255.49351 1.63681 368.44306 DYNA INTERN> 82.08903 121.49549 0.00000 32.83587 34.73247 DYNA EXTERN> -174.75370 -1175.21666 0.00000 -153.78863 0.00000 DYNA PRESS> 0.00000 -245.62870 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 -985.00688 252.59765 -1237.60453 305.92761 DYNA PROP> 20.79972 -982.61698 259.81727 2.38990 160.59796 DYNA INTERN> 69.62246 123.46082 0.00000 37.15053 28.96747 DYNA EXTERN> -151.77527 -1191.44373 0.00000 -153.58681 0.00000 DYNA PRESS> 0.00000 -107.06530 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 -984.94747 242.35054 -1227.29801 293.51706 DYNA PROP> 20.73399 -982.75394 249.52271 2.19353 90.85375 DYNA INTERN> 74.12210 116.16964 0.00000 46.45126 37.47541 DYNA EXTERN> -157.71577 -1188.26625 0.00000 -155.53439 0.00000 DYNA PRESS> 0.00000 -60.56917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.03821 245.04425 -1230.08247 296.77949 AVER PROP> 21.23696 -982.69893 252.06369 2.33928 239.27157 AVER INTERN> 80.14495 114.16109 0.00000 40.11520 36.30448 AVER EXTERN> -161.84687 -1183.17742 0.00000 -155.78388 0.00000 AVER PRESS> 0.00000 -159.51438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 74.00000 0.38648 8.43044 8.66516 10.21033 FLUC PROP> 0.64452 0.07772 8.20806 0.41804 261.25849 FLUC INTERN> 6.15373 7.40892 0.00000 4.75726 4.43992 FLUC EXTERN> 7.97383 7.39256 0.00000 2.05084 0.00000 FLUC PRESS> 0.00000 174.17232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.61918002E-05 -6.61918002E-05 E AT STEP 0 : -982.66580 -982.66580 CORR. COEFFICIENT : -0.24586546 -0.24586546 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94747 242.35054 -1227.29801 293.51706 DYNA PROP> 20.73399 -981.00496 249.52271 3.94252 90.85375 DYNA INTERN> 74.12210 116.16964 0.00000 46.45126 37.47541 DYNA EXTERN> -157.71577 -1188.26625 0.00000 -155.53439 0.00000 DYNA PRESS> 0.00000 -60.56917 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 -984.83248 243.15801 -1227.99049 294.49501 DYNA PROP> 21.15021 -982.62838 250.17258 2.20410 227.35338 DYNA INTERN> 81.00918 110.62027 0.00000 40.01784 35.27005 DYNA EXTERN> -157.48487 -1182.32846 0.00000 -155.09451 0.00000 DYNA PRESS> 0.00000 -151.56892 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 -984.93537 251.56327 -1236.49864 304.67484 DYNA PROP> 21.09925 -982.65926 258.51104 2.27611 -4.88693 DYNA INTERN> 79.57228 97.94014 0.00000 39.28520 39.40270 DYNA EXTERN> -148.72731 -1185.66006 0.00000 -158.31159 0.00000 DYNA PRESS> 0.00000 3.25795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.93537 251.56327 -1236.49864 304.67484 DYNA PROP> 21.09925 -982.56376 258.51104 2.37160 -4.88693 DYNA INTERN> 79.57228 97.94014 0.00000 39.28520 39.40270 DYNA EXTERN> -148.72731 -1185.66006 0.00000 -158.31159 0.00000 DYNA PRESS> 0.00000 3.25795 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 -984.65398 239.32468 -1223.97866 289.85236 DYNA PROP> 21.43138 -982.69656 246.48868 1.95742 -296.19781 DYNA INTERN> 77.60677 110.76371 0.00000 39.37674 35.60912 DYNA EXTERN> -158.62327 -1169.16167 0.00000 -159.55007 0.00000 DYNA PRESS> 0.00000 197.46521 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 -984.98662 234.60578 -1219.59239 284.13718 DYNA PROP> 21.24061 -982.69146 241.58817 2.29516 658.32900 DYNA INTERN> 82.55775 100.87632 0.00000 50.85333 38.63897 DYNA EXTERN> -154.79145 -1176.46972 0.00000 -161.25759 0.00000 DYNA PRESS> 0.00000 -438.88600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.98662 234.60578 -1219.59239 284.13718 DYNA PROP> 21.24061 -984.38119 241.58817 0.60542 658.32900 DYNA INTERN> 82.55775 100.87632 0.00000 50.85333 38.63897 DYNA EXTERN> -154.79145 -1176.46972 0.00000 -161.25759 0.00000 DYNA PRESS> 0.00000 -438.88600 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 -984.74065 242.15062 -1226.89128 293.27494 DYNA PROP> 21.55825 -982.70925 249.42595 2.03140 16.21400 DYNA INTERN> 82.68905 102.91342 0.00000 42.07551 36.37210 DYNA EXTERN> -152.54720 -1176.10216 0.00000 -162.29200 0.00000 DYNA PRESS> 0.00000 -10.80934 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 -985.12421 245.34625 -1230.47046 297.14525 DYNA PROP> 20.95934 -982.62596 252.37750 2.49825 309.51074 DYNA INTERN> 78.60673 115.22874 0.00000 33.67874 37.67383 DYNA EXTERN> -165.52209 -1168.67309 0.00000 -161.46333 0.00000 DYNA PRESS> 0.00000 -206.34049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.12421 245.34625 -1230.47046 297.14525 DYNA PROP> 20.95934 -981.84435 252.37750 3.27986 309.51074 DYNA INTERN> 78.60673 115.22874 0.00000 33.67874 37.67383 DYNA EXTERN> -165.52209 -1168.67309 0.00000 -161.46333 0.00000 DYNA PRESS> 0.00000 -206.34049 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 -985.03812 238.20340 -1223.24152 288.49436 DYNA PROP> 21.44341 -982.62703 245.39132 2.41109 534.88983 DYNA INTERN> 82.48817 123.45878 0.00000 39.08318 29.96069 DYNA EXTERN> -162.49733 -1175.58882 0.00000 -160.14619 0.00000 DYNA PRESS> 0.00000 -356.59322 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 -985.08442 247.85169 -1232.93611 300.17965 DYNA PROP> 21.17421 -982.61160 254.93076 2.47282 301.48167 DYNA INTERN> 79.85331 114.16567 0.00000 33.47860 25.66679 DYNA EXTERN> -152.82330 -1172.60870 0.00000 -160.66849 0.00000 DYNA PRESS> 0.00000 -200.98778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03849 OLD TEMPERATURE - 300.1797 NEW TEMPERATURE - 323.7351 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6408945 VELOCITY : 1.34089186E-14 7.80642297E-15 9.70745642E-03 ANGULAR MOMENTUM : -99.111013 -305.79481 -5.60835307E-10 KINETIC ENERGY : 0.16571954 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -965.98004 266.95608 -1232.93611 323.31747 DYNA PROP> 21.17421 -963.62078 274.04140 2.35926 303.99382 DYNA INTERN> 79.85331 114.16567 0.00000 33.47860 25.66679 DYNA EXTERN> -152.82330 -1172.60870 0.00000 -160.66849 0.00000 DYNA PRESS> 0.00000 -202.66255 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 -965.88777 261.17470 -1227.06247 316.31549 DYNA PROP> 21.67002 -963.21505 268.60484 2.67272 101.55208 DYNA INTERN> 84.08440 106.43996 0.00000 43.42297 40.78209 DYNA EXTERN> -154.86956 -1187.12907 0.00000 -159.79327 0.00000 DYNA PRESS> 0.00000 -67.70139 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 -966.19184 272.54305 -1238.73489 330.08399 DYNA PROP> 21.44449 -963.18474 279.69216 3.00711 533.47300 DYNA INTERN> 84.18429 109.85426 0.00000 34.44982 28.20491 DYNA EXTERN> -154.56608 -1177.92098 0.00000 -162.94111 0.00000 DYNA PRESS> 0.00000 -355.64866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -981.14788 244.61228 -1225.76015 296.25631 AVER PROP> 21.32050 -978.76947 251.74950 2.37840 267.35502 AVER INTERN> 80.56419 112.99391 0.00000 40.15764 35.02225 AVER EXTERN> -157.29148 -1177.23166 0.00000 -159.97500 0.00000 AVER PRESS> 0.00000 -178.23668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 76.00000 7.73127 10.28120 9.68872 12.45183 FLUC PROP> 0.73609 7.78943 10.15077 0.44070 275.53822 FLUC INTERN> 6.54597 7.90482 0.00000 4.44982 4.10708 FLUC EXTERN> 7.24093 6.76585 0.00000 2.32970 0.00000 FLUC PRESS> 0.00000 183.69215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.87280463E-02 1.87280463E-02 E AT STEP 0 : -988.14286 -988.14286 CORR. COEFFICIENT : 0.69405820 0.69405820 VELOCITIES HAVE BEEN SCALED - 0.97316 OLD TEMPERATURE - 330.0840 NEW TEMPERATURE - 312.6024 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6439285 VELOCITY : 7.50402217E-15 -1.44778960E-14 -6.33603229E-05 ANGULAR MOMENTUM : 22.602651 16.947343 -4.31013040E-11 KINETIC ENERGY : 7.05988412E-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> 38000 76.00000 -980.62760 258.10729 -1238.73489 312.60048 DYNA PROP> 21.44449 -978.24276 265.25198 2.38483 531.53697 DYNA INTERN> 84.18429 109.85426 0.00000 34.44982 28.20491 DYNA EXTERN> -154.56608 -1177.92098 0.00000 -162.94111 0.00000 DYNA PRESS> 0.00000 -354.35798 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 -980.28266 243.55791 -1223.84057 294.97934 DYNA PROP> 22.21536 -977.93202 251.15565 2.35064 559.75562 DYNA INTERN> 89.09356 117.47765 0.00000 39.18657 33.67510 DYNA EXTERN> -165.66168 -1178.52632 0.00000 -159.08546 0.00000 DYNA PRESS> 0.00000 -373.17041 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 -981.33055 257.79745 -1239.12800 312.22522 DYNA PROP> 20.67213 -977.76652 264.28614 3.56403 360.02292 DYNA INTERN> 81.07524 107.40140 0.00000 40.07246 34.93383 DYNA EXTERN> -158.66026 -1187.46168 0.00000 -156.48899 0.00000 DYNA PRESS> 0.00000 -240.01528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.33055 257.79745 -1239.12800 312.22522 DYNA PROP> 20.67213 -978.64188 264.28614 2.68866 360.02292 DYNA INTERN> 81.07524 107.40140 0.00000 40.07246 34.93383 DYNA EXTERN> -158.66026 -1187.46168 0.00000 -156.48899 0.00000 DYNA PRESS> 0.00000 -240.01528 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 -979.69670 241.32496 -1221.02167 292.27496 DYNA PROP> 22.44355 -977.98586 249.24222 1.71085 -119.23351 DYNA INTERN> 82.66213 112.37688 0.00000 44.78590 46.32348 DYNA EXTERN> -169.89659 -1179.23787 0.00000 -158.03560 0.00000 DYNA PRESS> 0.00000 79.48901 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 -980.44516 247.19137 -1227.63653 299.37992 DYNA PROP> 21.66668 -977.80625 254.36834 2.63891 434.36712 DYNA INTERN> 71.83407 122.52915 0.00000 39.81088 36.89280 DYNA EXTERN> -173.54053 -1168.44720 0.00000 -156.71570 0.00000 DYNA PRESS> 0.00000 -289.57808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.44516 247.19137 -1227.63653 299.37992 DYNA PROP> 21.66668 -978.65057 254.36834 1.79459 434.36712 DYNA INTERN> 71.83407 122.52915 0.00000 39.81088 36.89280 DYNA EXTERN> -173.54053 -1168.44720 0.00000 -156.71570 0.00000 DYNA PRESS> 0.00000 -289.57808 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 -981.18058 263.83589 -1245.01646 319.53853 DYNA PROP> 21.04545 -977.72633 270.51060 3.45424 110.23245 DYNA INTERN> 71.16249 117.23765 0.00000 39.99522 32.04935 DYNA EXTERN> -162.34555 -1187.93856 0.00000 -155.17706 0.00000 DYNA PRESS> 0.00000 -73.48830 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 -980.88741 246.65750 -1227.54491 298.73333 DYNA PROP> 21.27022 -977.59184 253.81918 3.29558 -87.74861 DYNA INTERN> 70.35306 114.09497 0.00000 37.01125 36.57091 DYNA EXTERN> -153.70772 -1177.76115 0.00000 -154.10624 0.00000 DYNA PRESS> 0.00000 58.49907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.88741 246.65750 -1227.54491 298.73333 DYNA PROP> 21.27022 -978.90028 253.81918 1.98713 -87.74861 DYNA INTERN> 70.35306 114.09497 0.00000 37.01125 36.57091 DYNA EXTERN> -153.70772 -1177.76115 0.00000 -154.10624 0.00000 DYNA PRESS> 0.00000 58.49907 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 -980.29680 247.03520 -1227.33200 299.19078 DYNA PROP> 22.42857 -977.68795 254.73440 2.60884 664.32422 DYNA INTERN> 96.94822 101.15385 0.00000 42.95325 38.80060 DYNA EXTERN> -166.14409 -1184.87681 0.00000 -156.16702 0.00000 DYNA PRESS> 0.00000 -442.88282 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 -980.36446 240.80719 -1221.17165 291.64787 DYNA PROP> 22.36905 -977.82149 248.51962 2.54297 50.93628 DYNA INTERN> 81.66202 117.88739 0.00000 45.16321 37.48448 DYNA EXTERN> -162.22193 -1186.55993 0.00000 -154.58688 0.00000 DYNA PRESS> 0.00000 -33.95752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.36446 240.80719 -1221.17165 291.64787 DYNA PROP> 22.36905 -979.44560 248.51962 0.91886 50.93628 DYNA INTERN> 81.66202 117.88739 0.00000 45.16321 37.48448 DYNA EXTERN> -162.22193 -1186.55993 0.00000 -154.58688 0.00000 DYNA PRESS> 0.00000 -33.95752 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 -980.08307 239.72058 -1219.80365 290.33185 DYNA PROP> 23.15144 -977.81298 247.77226 2.27009 418.24306 DYNA INTERN> 90.30534 113.00359 0.00000 44.04156 42.65801 DYNA EXTERN> -169.96130 -1184.64777 0.00000 -155.20307 0.00000 DYNA PRESS> 0.00000 -278.82871 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 -980.41393 240.39413 -1220.80806 291.14760 DYNA PROP> 22.42803 -977.79183 247.93798 2.62210 9.32286 DYNA INTERN> 91.74178 117.83313 0.00000 38.10773 29.44738 DYNA EXTERN> -153.12217 -1191.07017 0.00000 -153.74573 0.00000 DYNA PRESS> 0.00000 -6.21524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -980.32522 246.04596 -1226.37119 297.99269 AVER PROP> 22.16295 -977.80667 253.60270 2.51855 245.82959 AVER INTERN> 84.92187 112.58441 0.00000 40.65650 35.89849 AVER EXTERN> -164.13566 -1179.82578 0.00000 -156.47102 0.00000 AVER PRESS> 0.00000 -163.88639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 78.00000 0.42041 8.42208 8.69528 10.20020 FLUC PROP> 0.73679 0.08900 8.17588 0.46151 265.73992 FLUC INTERN> 6.56069 7.37226 0.00000 4.00181 4.16628 FLUC EXTERN> 7.48142 5.83367 0.00000 1.80322 0.00000 FLUC PRESS> 0.00000 177.15995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71698368E-04 1.71698368E-04 E AT STEP 0 : -977.89261 -977.89261 CORR. COEFFICIENT : 0.55689542 0.55689542 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.41393 240.39413 -1220.80806 291.14760 DYNA PROP> 22.42803 -979.17451 247.93798 1.23942 9.32286 DYNA INTERN> 91.74178 117.83313 0.00000 38.10773 29.44738 DYNA EXTERN> -153.12217 -1191.07017 0.00000 -153.74573 0.00000 DYNA PRESS> 0.00000 -6.21524 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 -980.96918 265.74994 -1246.71912 321.85669 DYNA PROP> 21.17265 -977.69377 272.70579 3.27541 392.83328 DYNA INTERN> 80.21074 104.97816 0.00000 42.97329 32.00837 DYNA EXTERN> -171.03415 -1181.00101 0.00000 -154.85452 0.00000 DYNA PRESS> 0.00000 -261.88885 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 -980.65602 265.97564 -1246.63166 322.13004 DYNA PROP> 21.96367 -977.72389 273.22732 2.93213 -143.42622 DYNA INTERN> 79.79370 110.70326 0.00000 34.71948 32.81438 DYNA EXTERN> -161.83448 -1187.07575 0.00000 -155.75225 0.00000 DYNA PRESS> 0.00000 95.61748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.65602 265.97564 -1246.63166 322.13004 DYNA PROP> 21.96367 -976.48152 273.22732 4.17450 -143.42622 DYNA INTERN> 79.79370 110.70326 0.00000 34.71948 32.81438 DYNA EXTERN> -161.83448 -1187.07575 0.00000 -155.75225 0.00000 DYNA PRESS> 0.00000 95.61748 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 -980.59039 236.07650 -1216.66689 285.91841 DYNA PROP> 22.19586 -977.79584 243.42047 2.79455 634.56656 DYNA INTERN> 89.23974 110.44080 0.00000 47.80730 42.32562 DYNA EXTERN> -171.54426 -1177.31829 0.00000 -157.61780 0.00000 DYNA PRESS> 0.00000 -423.04437 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 -980.13393 247.67417 -1227.80809 299.96464 DYNA PROP> 22.63957 -977.86994 255.28975 2.26398 589.83110 DYNA INTERN> 88.38110 105.76754 0.00000 45.48738 35.20033 DYNA EXTERN> -157.03422 -1187.67844 0.00000 -157.93178 0.00000 DYNA PRESS> 0.00000 -393.22073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.13393 247.67417 -1227.80809 299.96464 DYNA PROP> 22.63957 -976.15380 255.28975 3.98013 589.83110 DYNA INTERN> 88.38110 105.76754 0.00000 45.48738 35.20033 DYNA EXTERN> -157.03422 -1187.67844 0.00000 -157.93178 0.00000 DYNA PRESS> 0.00000 -393.22073 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 -980.43043 240.68015 -1221.11059 291.49401 DYNA PROP> 22.12257 -977.75591 248.04482 2.67453 238.90091 DYNA INTERN> 92.63566 123.10651 0.00000 33.40221 37.01512 DYNA EXTERN> -153.71231 -1198.94534 0.00000 -154.61244 0.00000 DYNA PRESS> 0.00000 -159.26727 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 -980.10310 244.98103 -1225.08414 296.70292 DYNA PROP> 22.47211 -977.85440 252.62365 2.24871 466.76013 DYNA INTERN> 86.32993 119.21024 0.00000 27.55092 38.60002 DYNA EXTERN> -161.60375 -1176.79354 0.00000 -158.37795 0.00000 DYNA PRESS> 0.00000 -311.17342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.10310 244.98103 -1225.08414 296.70292 DYNA PROP> 22.47211 -978.81352 252.62365 1.28959 466.76013 DYNA INTERN> 86.32993 119.21024 0.00000 27.55092 38.60002 DYNA EXTERN> -161.60375 -1176.79354 0.00000 -158.37795 0.00000 DYNA PRESS> 0.00000 -311.17342 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 -980.88274 244.50680 -1225.38955 296.12857 DYNA PROP> 21.32945 -977.79436 251.54336 3.08838 133.19915 DYNA INTERN> 76.64193 112.67798 0.00000 31.78831 43.79624 DYNA EXTERN> -154.55503 -1178.00836 0.00000 -157.73062 0.00000 DYNA PRESS> 0.00000 -88.79943 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 -980.93450 249.96511 -1230.89962 302.73927 DYNA PROP> 21.31338 -977.75800 256.77691 3.17650 118.44901 DYNA INTERN> 79.68230 118.49864 0.00000 33.37866 28.21418 DYNA EXTERN> -145.15696 -1190.79816 0.00000 -154.71829 0.00000 DYNA PRESS> 0.00000 -78.96601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.93450 249.96511 -1230.89962 302.73927 DYNA PROP> 21.31338 -978.58045 256.77691 2.35406 118.44901 DYNA INTERN> 79.68230 118.49864 0.00000 33.37866 28.21418 DYNA EXTERN> -145.15696 -1190.79816 0.00000 -154.71829 0.00000 DYNA PRESS> 0.00000 -78.96601 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 -980.13086 246.10674 -1226.23760 298.06629 DYNA PROP> 22.20837 -977.76896 253.57134 2.36191 238.39470 DYNA INTERN> 83.64717 105.37044 0.00000 34.34025 39.65762 DYNA EXTERN> -147.69708 -1189.83391 0.00000 -151.72208 0.00000 DYNA PRESS> 0.00000 -158.92980 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 -980.12395 245.03144 -1225.15539 296.76397 DYNA PROP> 22.67843 -977.79986 252.72071 2.32409 476.45155 DYNA INTERN> 84.39658 112.68737 0.00000 36.79692 38.45168 DYNA EXTERN> -157.63928 -1187.68612 0.00000 -152.16254 0.00000 DYNA PRESS> 0.00000 -317.63436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -980.28945 247.88683 -1228.17628 300.22220 AVER PROP> 22.03887 -977.79381 255.37517 2.49565 256.91894 AVER INTERN> 84.08896 113.88038 0.00000 38.21769 37.13794 AVER EXTERN> -160.89959 -1184.86126 0.00000 -155.74039 0.00000 AVER PRESS> 0.00000 -171.27929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 80.00000 0.42820 8.62628 8.90555 10.44752 FLUC PROP> 0.69599 0.07729 8.36087 0.46502 254.84263 FLUC INTERN> 6.08472 7.52479 0.00000 4.70036 4.28920 FLUC EXTERN> 8.24987 7.99325 0.00000 2.19311 0.00000 FLUC PRESS> 0.00000 169.89509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.01111887E-05 -2.01111887E-05 E AT STEP 0 : -977.78374 -977.78374 CORR. COEFFICIENT : -7.51127318E-02 -7.51127318E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.12395 245.03144 -1225.15539 296.76397 DYNA PROP> 22.67843 -979.79955 252.72071 0.32439 476.45155 DYNA INTERN> 84.39658 112.68737 0.00000 36.79692 38.45168 DYNA EXTERN> -157.63928 -1187.68612 0.00000 -152.16254 0.00000 DYNA PRESS> 0.00000 -317.63436 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 -980.24417 228.44235 -1208.68652 276.67249 DYNA PROP> 22.88228 -977.82330 236.07707 2.42087 462.53928 DYNA INTERN> 97.56428 114.83753 0.00000 37.12967 39.78507 DYNA EXTERN> -161.84954 -1182.00305 0.00000 -154.15047 0.00000 DYNA PRESS> 0.00000 -308.35952 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 -980.06956 246.03183 -1226.10139 297.97557 DYNA PROP> 22.72882 -977.87811 253.76480 2.19145 176.38757 DYNA INTERN> 86.90740 108.41779 0.00000 44.23534 32.56014 DYNA EXTERN> -153.95216 -1194.82228 0.00000 -149.44762 0.00000 DYNA PRESS> 0.00000 -117.59171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.06956 246.03183 -1226.10139 297.97557 DYNA PROP> 22.72882 -978.10659 253.76480 1.96297 176.38757 DYNA INTERN> 86.90740 108.41779 0.00000 44.23534 32.56014 DYNA EXTERN> -153.95216 -1194.82228 0.00000 -149.44762 0.00000 DYNA PRESS> 0.00000 -117.59171 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 -980.73063 249.72135 -1230.45198 302.44404 DYNA PROP> 21.08310 -977.67674 256.68224 3.05389 388.93954 DYNA INTERN> 77.54582 125.15709 0.00000 43.74119 38.82891 DYNA EXTERN> -176.25150 -1182.59181 0.00000 -156.88168 0.00000 DYNA PRESS> 0.00000 -259.29302 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 -980.93299 262.51872 -1243.45171 317.94327 DYNA PROP> 20.93310 -977.84975 269.37570 3.08324 492.55544 DYNA INTERN> 74.87938 121.04411 0.00000 41.23823 37.73523 DYNA EXTERN> -174.21928 -1187.06585 0.00000 -157.06353 0.00000 DYNA PRESS> 0.00000 -328.37029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.93299 262.51872 -1243.45171 317.94327 DYNA PROP> 20.93310 -979.79396 269.37570 1.13902 492.55544 DYNA INTERN> 74.87938 121.04411 0.00000 41.23823 37.73523 DYNA EXTERN> -174.21928 -1187.06585 0.00000 -157.06353 0.00000 DYNA PRESS> 0.00000 -328.37029 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 -980.40958 251.22786 -1231.63745 304.26862 DYNA PROP> 20.95021 -977.75374 258.40250 2.65584 257.54845 DYNA INTERN> 79.42346 117.00885 0.00000 40.97535 40.47268 DYNA EXTERN> -154.93653 -1195.98940 0.00000 -158.59186 0.00000 DYNA PRESS> 0.00000 -171.69897 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 -980.48330 250.32147 -1230.80477 303.17087 DYNA PROP> 21.16581 -977.83117 257.27085 2.65213 186.18524 DYNA INTERN> 77.52449 114.41646 0.00000 44.30734 41.13170 DYNA EXTERN> -162.21510 -1186.72351 0.00000 -159.24615 0.00000 DYNA PRESS> 0.00000 -124.12349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99048 OLD TEMPERATURE - 303.1709 NEW TEMPERATURE - 297.4287 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.5183751 VELOCITY : 4.42139640E-14 3.20006965E-14 7.13801130E-03 ANGULAR MOMENTUM : 17.952341 449.61937 -3.07920509E-10 KINETIC ENERGY : 8.96019107E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.75149 245.05329 -1230.80477 296.79043 DYNA PROP> 21.16581 -983.43809 252.00125 2.31339 185.60689 DYNA INTERN> 77.52449 114.41646 0.00000 44.30734 41.13170 DYNA EXTERN> -162.21510 -1186.72351 0.00000 -159.24615 0.00000 DYNA PRESS> 0.00000 -123.73793 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 -985.45771 232.13991 -1217.59763 281.15070 DYNA PROP> 21.62165 -983.23146 239.48152 2.22626 -92.98195 DYNA INTERN> 85.10552 112.86739 0.00000 46.46031 31.72133 DYNA EXTERN> -154.50736 -1180.54700 0.00000 -158.69781 0.00000 DYNA PRESS> 0.00000 61.98797 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 -985.56758 251.29252 -1236.86010 304.34692 DYNA PROP> 21.72161 -983.15347 258.68758 2.41411 516.55085 DYNA INTERN> 81.00477 101.12005 0.00000 47.14140 37.67666 DYNA EXTERN> -164.54845 -1180.25511 0.00000 -158.99942 0.00000 DYNA PRESS> 0.00000 -344.36723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.56758 251.29252 -1236.86010 304.34692 DYNA PROP> 21.72161 -982.23147 258.68758 3.33611 516.55085 DYNA INTERN> 81.00477 101.12005 0.00000 47.14140 37.67666 DYNA EXTERN> -164.54845 -1180.25511 0.00000 -158.99942 0.00000 DYNA PRESS> 0.00000 -344.36723 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 -985.69860 250.95176 -1236.65036 303.93423 DYNA PROP> 21.76768 -983.22708 258.40526 2.47152 223.08425 DYNA INTERN> 72.76864 118.63163 0.00000 45.50041 33.28897 DYNA EXTERN> -166.02715 -1183.56152 0.00000 -157.25134 0.00000 DYNA PRESS> 0.00000 -148.72283 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 -984.94341 233.55320 -1218.49662 282.86238 DYNA PROP> 23.19801 -983.32203 241.77734 1.62138 -91.31236 DYNA INTERN> 90.01469 114.16029 0.00000 39.72283 34.66050 DYNA EXTERN> -153.56382 -1186.09932 0.00000 -157.39179 0.00000 DYNA PRESS> 0.00000 60.87491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -982.42879 246.78333 -1229.21211 298.88573 AVER PROP> 21.81070 -979.96686 254.16783 2.46193 255.69548 AVER INTERN> 83.30718 113.01129 0.00000 40.74786 37.77754 AVER EXTERN> -163.17132 -1184.36845 0.00000 -156.51621 0.00000 AVER PRESS> 0.00000 -170.46365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 82.00000 2.64374 8.68436 8.70070 10.51785 FLUC PROP> 0.67494 2.64015 8.47768 0.41396 275.89091 FLUC INTERN> 6.48915 7.18193 0.00000 4.39291 4.35736 FLUC EXTERN> 6.88094 6.98197 0.00000 3.31051 0.00000 FLUC PRESS> 0.00000 183.92727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.78129302E-03 -7.78129302E-03 E AT STEP 0 : -976.07232 -976.07232 CORR. COEFFICIENT : -0.85080828 -0.85080828 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94341 233.55320 -1218.49662 282.86238 DYNA PROP> 23.19801 -982.17112 241.77734 2.77229 -91.31236 DYNA INTERN> 90.01469 114.16029 0.00000 39.72283 34.66050 DYNA EXTERN> -153.56382 -1186.09932 0.00000 -157.39179 0.00000 DYNA PRESS> 0.00000 60.87491 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 -985.75912 234.60296 -1220.36208 284.13376 DYNA PROP> 22.39769 -983.19557 242.15702 2.56355 454.27689 DYNA INTERN> 87.02572 116.86989 0.00000 36.97409 31.09587 DYNA EXTERN> -163.64123 -1173.82466 0.00000 -154.86175 0.00000 DYNA PRESS> 0.00000 -302.85126 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 -985.51922 240.09016 -1225.60938 290.77946 DYNA PROP> 21.97649 -983.14803 247.79343 2.37118 619.54740 DYNA INTERN> 80.56940 115.52092 0.00000 38.47193 37.41292 DYNA EXTERN> -170.24758 -1170.36293 0.00000 -156.97402 0.00000 DYNA PRESS> 0.00000 -413.03160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.51922 240.09016 -1225.60938 290.77946 DYNA PROP> 21.97649 -984.55010 247.79343 0.96911 619.54740 DYNA INTERN> 80.56940 115.52092 0.00000 38.47193 37.41292 DYNA EXTERN> -170.24758 -1170.36293 0.00000 -156.97402 0.00000 DYNA PRESS> 0.00000 -413.03160 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 -985.62832 244.07409 -1229.70242 295.60450 DYNA PROP> 21.84278 -983.21138 251.70554 2.41694 251.94072 DYNA INTERN> 73.09676 126.80407 0.00000 35.18195 33.28244 DYNA EXTERN> -169.06864 -1173.28879 0.00000 -155.71021 0.00000 DYNA PRESS> 0.00000 -167.96048 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 -985.02589 239.50102 -1224.52691 290.06593 DYNA PROP> 22.20790 -983.04567 247.65685 1.98023 212.60051 DYNA INTERN> 79.90067 124.83457 0.00000 39.20131 38.82661 DYNA EXTERN> -173.53573 -1182.40766 0.00000 -151.34668 0.00000 DYNA PRESS> 0.00000 -141.73367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02589 239.50102 -1224.52691 290.06593 DYNA PROP> 22.20790 -983.10978 247.65685 1.91611 212.60051 DYNA INTERN> 79.90067 124.83457 0.00000 39.20131 38.82661 DYNA EXTERN> -173.53573 -1182.40766 0.00000 -151.34668 0.00000 DYNA PRESS> 0.00000 -141.73367 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 -985.66860 254.14652 -1239.81512 307.80348 DYNA PROP> 21.58982 -983.01893 261.64134 2.64967 243.51454 DYNA INTERN> 78.57542 114.03557 0.00000 43.51455 32.51301 DYNA EXTERN> -165.73373 -1193.27846 0.00000 -149.44148 0.00000 DYNA PRESS> 0.00000 -162.34303 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 -985.15201 238.46223 -1223.61425 288.80783 DYNA PROP> 22.46631 -983.06001 246.41668 2.09200 146.76769 DYNA INTERN> 85.25105 110.90531 0.00000 42.82801 44.44898 DYNA EXTERN> -160.55727 -1195.02381 0.00000 -151.46652 0.00000 DYNA PRESS> 0.00000 -97.84513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.15201 238.46223 -1223.61425 288.80783 DYNA PROP> 22.46631 -982.15932 246.41668 2.99269 146.76769 DYNA INTERN> 85.25105 110.90531 0.00000 42.82801 44.44898 DYNA EXTERN> -160.55727 -1195.02381 0.00000 -151.46652 0.00000 DYNA PRESS> 0.00000 -97.84513 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 -985.97987 243.80946 -1229.78933 295.28399 DYNA PROP> 21.14703 -983.02200 250.85414 2.95787 309.18647 DYNA INTERN> 79.40353 120.77958 0.00000 39.78524 35.85191 DYNA EXTERN> -161.58607 -1186.37619 0.00000 -157.64732 0.00000 DYNA PRESS> 0.00000 -206.12431 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 -985.57897 241.68427 -1227.26324 292.71012 DYNA PROP> 21.61259 -983.19034 249.21811 2.38863 927.99893 DYNA INTERN> 85.75047 112.58766 0.00000 34.79537 37.35381 DYNA EXTERN> -163.34815 -1171.44381 0.00000 -162.95857 0.00000 DYNA PRESS> 0.00000 -618.66595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.57897 241.68427 -1227.26324 292.71012 DYNA PROP> 21.61259 -984.71072 249.21811 0.86825 927.99893 DYNA INTERN> 85.75047 112.58766 0.00000 34.79537 37.35381 DYNA EXTERN> -163.34815 -1171.44381 0.00000 -162.95857 0.00000 DYNA PRESS> 0.00000 -618.66595 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 -984.82096 231.41974 -1216.24070 280.27849 DYNA PROP> 22.62447 -983.09030 239.62705 1.73066 -88.52957 DYNA INTERN> 88.84592 119.53559 0.00000 33.03897 34.97603 DYNA EXTERN> -155.28304 -1177.20682 0.00000 -160.14736 0.00000 DYNA PRESS> 0.00000 59.01971 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 -984.63261 228.96528 -1213.59789 277.30583 DYNA PROP> 22.99408 -983.20737 237.48595 1.42524 630.81869 DYNA INTERN> 87.46942 135.33669 0.00000 35.39787 41.60926 DYNA EXTERN> -157.42467 -1195.00153 0.00000 -160.98492 0.00000 DYNA PRESS> 0.00000 -420.54579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.60364 244.66524 -1230.26889 296.32046 AVER PROP> 21.92779 -983.08410 252.22512 2.51954 254.55175 AVER INTERN> 82.16415 112.24445 0.00000 38.45777 35.93763 AVER EXTERN> -161.57875 -1181.97347 0.00000 -155.52066 0.00000 AVER PRESS> 0.00000 -169.70116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 84.00000 0.42908 9.22953 9.49821 11.17813 FLUC PROP> 0.69005 0.08466 8.97918 0.46219 271.90637 FLUC INTERN> 6.07733 7.19739 0.00000 3.91820 4.23201 FLUC EXTERN> 7.27192 7.57499 0.00000 3.70506 0.00000 FLUC PRESS> 0.00000 181.27091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55093926E-04 1.55093926E-04 E AT STEP 0 : -983.16173 -983.16173 CORR. COEFFICIENT : 0.52881899 0.52881899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.63261 228.96528 -1213.59789 277.30583 DYNA PROP> 22.99408 -982.41345 237.48595 2.21916 630.81869 DYNA INTERN> 87.46942 135.33669 0.00000 35.39787 41.60926 DYNA EXTERN> -157.42467 -1195.00153 0.00000 -160.98492 0.00000 DYNA PRESS> 0.00000 -420.54579 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 -985.71590 244.36117 -1230.07707 295.95219 DYNA PROP> 21.23589 -983.19945 251.69530 2.51645 894.07253 DYNA INTERN> 81.10348 124.33167 0.00000 33.08235 41.47632 DYNA EXTERN> -166.10110 -1178.61272 0.00000 -165.35706 0.00000 DYNA PRESS> 0.00000 -596.04835 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 -985.78203 258.72720 -1244.50923 313.35126 DYNA PROP> 21.40884 -983.06659 265.88860 2.71545 335.67657 DYNA INTERN> 80.34877 104.56931 0.00000 33.35188 40.27355 DYNA EXTERN> -156.52233 -1183.05690 0.00000 -163.47352 0.00000 DYNA PRESS> 0.00000 -223.78438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.78203 258.72720 -1244.50923 313.35126 DYNA PROP> 21.40884 -983.78330 265.88860 1.99873 335.67657 DYNA INTERN> 80.34877 104.56931 0.00000 33.35188 40.27355 DYNA EXTERN> -156.52233 -1183.05690 0.00000 -163.47352 0.00000 DYNA PRESS> 0.00000 -223.78438 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 -986.08655 253.64253 -1239.72907 307.19308 DYNA PROP> 20.72763 -983.03763 260.23803 3.04891 685.64727 DYNA INTERN> 75.78802 114.81791 0.00000 26.35387 33.60324 DYNA EXTERN> -156.63188 -1173.22785 0.00000 -160.43238 0.00000 DYNA PRESS> 0.00000 -457.09818 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 -985.04299 240.95204 -1225.99503 291.82330 DYNA PROP> 21.79643 -982.99753 248.28891 2.04546 -35.77342 DYNA INTERN> 84.82324 106.28379 0.00000 37.41595 39.76534 DYNA EXTERN> -158.46312 -1181.95153 0.00000 -153.86870 0.00000 DYNA PRESS> 0.00000 23.84894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.04299 240.95204 -1225.99503 291.82330 DYNA PROP> 21.79643 -983.56548 248.28891 1.47752 -35.77342 DYNA INTERN> 84.82324 106.28379 0.00000 37.41595 39.76534 DYNA EXTERN> -158.46312 -1181.95153 0.00000 -153.86870 0.00000 DYNA PRESS> 0.00000 23.84894 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 -985.28749 242.81621 -1228.10370 294.08105 DYNA PROP> 21.29048 -982.98027 249.85906 2.30723 321.95975 DYNA INTERN> 80.09250 109.27114 0.00000 36.27730 41.65858 DYNA EXTERN> -166.03983 -1175.06541 0.00000 -154.29798 0.00000 DYNA PRESS> 0.00000 -214.63984 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 -985.66706 249.19400 -1234.86106 301.80535 DYNA PROP> 21.15151 -983.04642 256.22229 2.62064 -28.46175 DYNA INTERN> 76.20750 119.45660 0.00000 36.08881 33.57159 DYNA EXTERN> -166.07791 -1180.26623 0.00000 -153.84142 0.00000 DYNA PRESS> 0.00000 18.97450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.66706 249.19400 -1234.86106 301.80535 DYNA PROP> 21.15151 -983.66325 256.22229 2.00381 -28.46175 DYNA INTERN> 76.20750 119.45660 0.00000 36.08881 33.57159 DYNA EXTERN> -166.07791 -1180.26623 0.00000 -153.84142 0.00000 DYNA PRESS> 0.00000 18.97450 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 -985.31553 244.71760 -1230.03313 296.38387 DYNA PROP> 21.90542 -983.03046 251.90104 2.28507 751.81924 DYNA INTERN> 88.05355 116.45122 0.00000 36.17733 36.95692 DYNA EXTERN> -172.88516 -1175.93015 0.00000 -158.85684 0.00000 DYNA PRESS> 0.00000 -501.21283 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 -985.20015 230.46287 -1215.66302 279.11960 DYNA PROP> 21.63721 -983.03275 237.93052 2.16740 70.23201 DYNA INTERN> 75.74875 131.87640 0.00000 37.75390 34.63777 DYNA EXTERN> -151.54177 -1186.72138 0.00000 -157.41667 0.00000 DYNA PRESS> 0.00000 -46.82134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.20015 230.46287 -1215.66302 279.11960 DYNA PROP> 21.63721 -980.06707 237.93052 5.13308 70.23201 DYNA INTERN> 75.74875 131.87640 0.00000 37.75390 34.63777 DYNA EXTERN> -151.54177 -1186.72138 0.00000 -157.41667 0.00000 DYNA PRESS> 0.00000 -46.82134 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 -985.60341 240.18778 -1225.79119 290.89769 DYNA PROP> 20.57668 -983.14314 246.93531 2.46027 291.01702 DYNA INTERN> 71.99786 119.30638 0.00000 42.36979 41.16968 DYNA EXTERN> -167.19922 -1174.62035 0.00000 -158.81533 0.00000 DYNA PRESS> 0.00000 -194.01134 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 -984.94160 231.69274 -1216.63434 280.60912 DYNA PROP> 21.03903 -983.16758 238.91807 1.77402 355.00846 DYNA INTERN> 68.68978 124.36763 0.00000 41.34406 43.68454 DYNA EXTERN> -163.29089 -1172.70096 0.00000 -158.72850 0.00000 DYNA PRESS> 0.00000 -236.67231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.44176 243.81176 -1229.25352 295.28678 AVER PROP> 21.41524 -983.06440 250.94438 2.37736 250.70778 AVER INTERN> 80.13463 113.31226 0.00000 37.33256 37.90706 AVER EXTERN> -160.07341 -1179.52616 0.00000 -158.34046 0.00000 AVER PRESS> 0.00000 -167.13852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 86.00000 0.36916 8.03474 8.26785 9.73108 FLUC PROP> 0.64101 0.07614 7.82363 0.39229 258.28742 FLUC INTERN> 6.15088 6.97137 0.00000 5.43762 4.06679 FLUC EXTERN> 6.98409 5.36663 0.00000 3.59578 0.00000 FLUC PRESS> 0.00000 172.19162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.28215754E-05 6.28215754E-05 E AT STEP 0 : -983.09584 -983.09584 CORR. COEFFICIENT : 0.23816608 0.23816608 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94160 231.69274 -1216.63434 280.60912 DYNA PROP> 21.03903 -985.28627 238.91807 -0.34467 355.00846 DYNA INTERN> 68.68978 124.36763 0.00000 41.34406 43.68454 DYNA EXTERN> -163.29089 -1172.70096 0.00000 -158.72850 0.00000 DYNA PRESS> 0.00000 -236.67231 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 -985.35275 249.89454 -1235.24729 302.65379 DYNA PROP> 21.26568 -983.03223 256.86806 2.32053 270.22241 DYNA INTERN> 75.96423 116.53084 0.00000 34.66877 26.45643 DYNA EXTERN> -157.44382 -1176.38528 0.00000 -155.03845 0.00000 DYNA PRESS> 0.00000 -180.14827 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 -985.78198 259.32972 -1245.11170 314.08099 DYNA PROP> 20.25960 -983.05105 265.78523 2.73093 -144.50478 DYNA INTERN> 70.00074 106.66615 0.00000 43.34179 34.24682 DYNA EXTERN> -159.93262 -1182.78319 0.00000 -156.65139 0.00000 DYNA PRESS> 0.00000 96.33652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.78198 259.32972 -1245.11170 314.08099 DYNA PROP> 20.25960 -982.10735 265.78523 3.67462 -144.50478 DYNA INTERN> 70.00074 106.66615 0.00000 43.34179 34.24682 DYNA EXTERN> -159.93262 -1182.78319 0.00000 -156.65139 0.00000 DYNA PRESS> 0.00000 96.33652 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 -985.30136 234.53977 -1219.84113 284.05723 DYNA PROP> 21.48542 -983.11180 241.52097 2.18955 274.41146 DYNA INTERN> 84.19557 122.97178 0.00000 40.58294 34.35788 DYNA EXTERN> -164.08462 -1179.21825 0.00000 -158.64642 0.00000 DYNA PRESS> 0.00000 -182.94097 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 -985.55494 246.97261 -1232.52754 299.11497 DYNA PROP> 20.60110 -982.95226 253.54544 2.60268 218.44233 DYNA INTERN> 71.31256 120.83019 0.00000 36.51457 42.10851 DYNA EXTERN> -167.92578 -1177.37307 0.00000 -157.99451 0.00000 DYNA PRESS> 0.00000 -145.62822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.55494 246.97261 -1232.52754 299.11497 DYNA PROP> 20.60110 -983.29612 253.54544 2.25882 218.44233 DYNA INTERN> 71.31256 120.83019 0.00000 36.51457 42.10851 DYNA EXTERN> -167.92578 -1177.37307 0.00000 -157.99451 0.00000 DYNA PRESS> 0.00000 -145.62822 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 -985.28470 239.36881 -1224.65351 289.90581 DYNA PROP> 20.99179 -982.89431 246.04994 2.39039 103.00426 DYNA INTERN> 76.71708 124.03149 0.00000 39.92315 39.46088 DYNA EXTERN> -152.34993 -1194.74096 0.00000 -157.69523 0.00000 DYNA PRESS> 0.00000 -68.66951 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 -984.50450 231.19416 -1215.69866 280.00528 DYNA PROP> 21.92236 -982.92471 238.73175 1.57979 880.41936 DYNA INTERN> 79.36327 123.06539 0.00000 38.74138 41.86371 DYNA EXTERN> -162.91615 -1181.31066 0.00000 -154.50561 0.00000 DYNA PRESS> 0.00000 -586.94624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.50450 231.19416 -1215.69866 280.00528 DYNA PROP> 21.92236 -979.44914 238.73175 5.05536 880.41936 DYNA INTERN> 79.36327 123.06539 0.00000 38.74138 41.86371 DYNA EXTERN> -162.91615 -1181.31066 0.00000 -154.50561 0.00000 DYNA PRESS> 0.00000 -586.94624 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 -985.55139 248.28602 -1233.83741 300.70568 DYNA PROP> 20.65029 -982.94312 254.94710 2.60827 458.32396 DYNA INTERN> 76.27887 106.16028 0.00000 41.19955 38.28874 DYNA EXTERN> -171.24664 -1171.53187 0.00000 -152.98634 0.00000 DYNA PRESS> 0.00000 -305.54930 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 -985.44769 256.05817 -1241.50586 310.11873 DYNA PROP> 20.43329 -982.95583 262.65804 2.49186 -12.13202 DYNA INTERN> 70.81899 112.30024 0.00000 42.63436 41.82091 DYNA EXTERN> -165.02720 -1188.90801 0.00000 -155.14517 0.00000 DYNA PRESS> 0.00000 8.08802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44769 256.05817 -1241.50586 310.11873 DYNA PROP> 20.43329 -983.81037 262.65804 1.63732 -12.13202 DYNA INTERN> 70.81899 112.30024 0.00000 42.63436 41.82091 DYNA EXTERN> -165.02720 -1188.90801 0.00000 -155.14517 0.00000 DYNA PRESS> 0.00000 8.08802 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 -985.42233 251.76153 -1237.18386 304.91496 DYNA PROP> 20.87214 -983.01186 258.40296 2.41047 230.30078 DYNA INTERN> 81.22278 102.86303 0.00000 46.92311 40.43221 DYNA EXTERN> -166.45293 -1182.42328 0.00000 -159.74879 0.00000 DYNA PRESS> 0.00000 -153.53385 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 -985.59330 249.92830 -1235.52160 302.69469 DYNA PROP> 20.67555 -983.06787 256.51123 2.52543 -215.90308 DYNA INTERN> 69.66891 123.56524 0.00000 39.89678 37.68244 DYNA EXTERN> -172.40033 -1175.85761 0.00000 -158.07703 0.00000 DYNA PRESS> 0.00000 143.93538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.29512 243.47103 -1228.76615 294.87412 AVER PROP> 21.06655 -983.00627 250.33268 2.28885 247.68735 AVER INTERN> 78.45112 113.59530 0.00000 39.13238 37.12940 AVER EXTERN> -160.52327 -1179.94302 0.00000 -156.60806 0.00000 AVER PRESS> 0.00000 -165.12490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 88.00000 0.33759 7.97341 8.19517 9.65680 FLUC PROP> 0.56161 0.07169 7.74703 0.35771 257.31337 FLUC INTERN> 6.04057 6.92442 0.00000 4.38903 4.39830 FLUC EXTERN> 7.81288 7.40989 0.00000 2.18763 0.00000 FLUC PRESS> 0.00000 171.54224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.62254714E-05 7.62254714E-05 E AT STEP 0 : -983.04442 -983.04442 CORR. COEFFICIENT : 0.30692918 0.30692918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.59330 249.92830 -1235.52160 302.69469 DYNA PROP> 20.67555 -982.54850 256.51123 3.04480 -215.90308 DYNA INTERN> 69.66891 123.56524 0.00000 39.89678 37.68244 DYNA EXTERN> -172.40033 -1175.85761 0.00000 -158.07703 0.00000 DYNA PRESS> 0.00000 143.93538 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 -984.31778 221.87485 -1206.19263 268.71843 DYNA PROP> 22.89987 -983.07939 229.64970 1.23839 604.63372 DYNA INTERN> 106.69961 113.19117 0.00000 37.76320 36.21166 DYNA EXTERN> -170.82371 -1170.36282 0.00000 -158.87174 0.00000 DYNA PRESS> 0.00000 -403.08914 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 -984.85896 239.32402 -1224.18298 289.85156 DYNA PROP> 21.80720 -983.04812 246.70758 1.81083 139.70992 DYNA INTERN> 80.92943 125.73293 0.00000 42.93682 36.11763 DYNA EXTERN> -175.67659 -1177.66163 0.00000 -156.56157 0.00000 DYNA PRESS> 0.00000 -93.13995 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> 44200 88.40000 -984.85896 239.32402 -1224.18298 289.85156 DYNA PROP> 21.80720 -981.89734 246.70758 2.96162 139.70992 DYNA INTERN> 80.92943 125.73293 0.00000 42.93682 36.11763 DYNA EXTERN> -175.67659 -1177.66163 0.00000 -156.56157 0.00000 DYNA PRESS> 0.00000 -93.13995 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 -985.41935 245.91056 -1231.32990 297.82869 DYNA PROP> 20.36024 -982.93073 252.55339 2.48861 -15.85634 DYNA INTERN> 72.21122 123.86295 0.00000 41.10354 40.33516 DYNA EXTERN> -163.91260 -1191.30686 0.00000 -153.62332 0.00000 DYNA PRESS> 0.00000 10.57089 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 -985.40955 251.72175 -1237.13130 304.86678 DYNA PROP> 20.14334 -982.90308 258.39516 2.50648 471.86852 DYNA INTERN> 66.94556 116.98028 0.00000 46.22414 42.68748 DYNA EXTERN> -179.14445 -1175.79612 0.00000 -155.02820 0.00000 DYNA PRESS> 0.00000 -314.57901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.40955 251.72175 -1237.13130 304.86678 DYNA PROP> 20.14334 -984.34640 258.39516 1.06315 471.86852 DYNA INTERN> 66.94556 116.98028 0.00000 46.22414 42.68748 DYNA EXTERN> -179.14445 -1175.79612 0.00000 -155.02820 0.00000 DYNA PRESS> 0.00000 -314.57901 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 -985.49006 250.81601 -1236.30607 303.76981 DYNA PROP> 20.54434 -982.90941 257.44596 2.58065 391.14275 DYNA INTERN> 75.73510 109.02139 0.00000 46.90990 32.52786 DYNA EXTERN> -170.82481 -1172.61833 0.00000 -157.05717 0.00000 DYNA PRESS> 0.00000 -260.76183 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 -985.29960 247.24226 -1232.54186 299.44155 DYNA PROP> 21.09988 -982.85876 253.94162 2.44084 46.24860 DYNA INTERN> 79.49671 108.59861 0.00000 45.33400 33.81373 DYNA EXTERN> -163.10449 -1183.58045 0.00000 -153.09996 0.00000 DYNA PRESS> 0.00000 -30.83240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.29960 247.24226 -1232.54186 299.44155 DYNA PROP> 21.09988 -984.03750 253.94162 1.26210 46.24860 DYNA INTERN> 79.49671 108.59861 0.00000 45.33400 33.81373 DYNA EXTERN> -163.10449 -1183.58045 0.00000 -153.09996 0.00000 DYNA PRESS> 0.00000 -30.83240 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 -986.23635 260.47810 -1246.71444 315.47182 DYNA PROP> 18.85494 -982.84715 266.12812 3.38920 714.71136 DYNA INTERN> 71.49257 110.96881 0.00000 43.17246 27.57239 DYNA EXTERN> -166.82715 -1177.93208 0.00000 -155.16145 0.00000 DYNA PRESS> 0.00000 -476.47424 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 -984.88772 233.25893 -1218.14665 282.50598 DYNA PROP> 21.38260 -982.92840 240.32396 1.95932 257.44674 DYNA INTERN> 83.42169 114.23781 0.00000 41.91501 36.76093 DYNA EXTERN> -155.31370 -1182.48006 0.00000 -156.68832 0.00000 DYNA PRESS> 0.00000 -171.63116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.88772 233.25893 -1218.14665 282.50598 DYNA PROP> 21.38260 -983.98604 240.32396 0.90168 257.44674 DYNA INTERN> 83.42169 114.23781 0.00000 41.91501 36.76093 DYNA EXTERN> -155.31370 -1182.48006 0.00000 -156.68832 0.00000 DYNA PRESS> 0.00000 -171.63116 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 -985.09320 245.14896 -1230.24216 296.90630 DYNA PROP> 21.49170 -982.94656 251.89653 2.14664 364.38926 DYNA INTERN> 89.50443 101.63796 0.00000 33.29761 33.55521 DYNA EXTERN> -160.39518 -1167.52762 0.00000 -160.31457 0.00000 DYNA PRESS> 0.00000 -242.92617 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 -985.05754 240.83406 -1225.89160 291.68041 DYNA PROP> 21.46260 -982.90708 247.67164 2.15046 545.86788 DYNA INTERN> 84.89414 96.30483 0.00000 52.62803 36.74336 DYNA EXTERN> -158.14895 -1177.13895 0.00000 -161.17406 0.00000 DYNA PRESS> 0.00000 -363.91192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.21067 245.10880 -1230.31947 296.85766 AVER PROP> 20.97217 -982.94183 251.91722 2.26884 253.05394 AVER INTERN> 79.82121 111.30255 0.00000 41.69780 36.78907 AVER EXTERN> -166.24772 -1177.00784 0.00000 -156.67454 0.00000 AVER PRESS> 0.00000 -168.70263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 90.00000 0.35850 8.17994 8.40862 9.90694 FLUC PROP> 0.62135 0.06500 7.95781 0.38542 277.41278 FLUC INTERN> 6.01965 7.10118 0.00000 4.48473 4.38896 FLUC EXTERN> 8.02747 8.90669 0.00000 2.55387 0.00000 FLUC PRESS> 0.00000 184.94185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16944007E-04 1.16944007E-04 E AT STEP 0 : -983.00036 -983.00036 CORR. COEFFICIENT : 0.51935874 0.51935874 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.05754 240.83406 -1225.89160 291.68041 DYNA PROP> 21.46260 -983.04813 247.67164 2.00941 545.86788 DYNA INTERN> 84.89414 96.30483 0.00000 52.62803 36.74336 DYNA EXTERN> -158.14895 -1177.13895 0.00000 -161.17406 0.00000 DYNA PRESS> 0.00000 -363.91192 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 -985.09309 236.97752 -1222.07061 287.00966 DYNA PROP> 21.50172 -982.93509 243.74772 2.15800 108.06096 DYNA INTERN> 86.37529 107.44458 0.00000 44.20092 35.05679 DYNA EXTERN> -168.60121 -1168.87620 0.00000 -157.67080 0.00000 DYNA PRESS> 0.00000 -72.04064 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 -985.12856 241.92547 -1227.05403 293.00225 DYNA PROP> 21.06271 -982.89343 248.85855 2.23513 179.73506 DYNA INTERN> 78.44080 114.26601 0.00000 48.65395 36.40558 DYNA EXTERN> -169.46306 -1181.32395 0.00000 -154.03336 0.00000 DYNA PRESS> 0.00000 -119.82338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.12856 241.92547 -1227.05403 293.00225 DYNA PROP> 21.06271 -982.31281 248.85855 2.81575 179.73506 DYNA INTERN> 78.44080 114.26601 0.00000 48.65395 36.40558 DYNA EXTERN> -169.46306 -1181.32395 0.00000 -154.03336 0.00000 DYNA PRESS> 0.00000 -119.82338 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 -985.20104 236.67436 -1221.87540 286.64249 DYNA PROP> 21.18935 -982.88930 243.70075 2.31174 325.65468 DYNA INTERN> 84.17792 123.92721 0.00000 39.52745 33.69231 DYNA EXTERN> -160.76219 -1186.04741 0.00000 -156.39069 0.00000 DYNA PRESS> 0.00000 -217.10312 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 -985.14653 233.12100 -1218.26753 282.33893 DYNA PROP> 21.30421 -982.88723 240.10484 2.25929 47.75335 DYNA INTERN> 88.63606 114.14825 0.00000 36.56974 32.59421 DYNA EXTERN> -159.61303 -1175.88668 0.00000 -154.71608 0.00000 DYNA PRESS> 0.00000 -31.83557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.14653 233.12100 -1218.26753 282.33893 DYNA PROP> 21.30421 -982.93673 240.10484 2.20980 47.75335 DYNA INTERN> 88.63606 114.14825 0.00000 36.56974 32.59421 DYNA EXTERN> -159.61303 -1175.88668 0.00000 -154.71608 0.00000 DYNA PRESS> 0.00000 -31.83557 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 -986.18154 252.49068 -1238.67222 305.79805 DYNA PROP> 20.02140 -982.81503 258.58982 3.36651 234.58001 DYNA INTERN> 73.23473 106.66582 0.00000 39.70703 36.07428 DYNA EXTERN> -166.45876 -1172.55807 0.00000 -155.33726 0.00000 DYNA PRESS> 0.00000 -156.38667 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 -985.07946 235.44352 -1220.52298 285.15179 DYNA PROP> 21.52205 -982.92384 242.69559 2.15562 66.51584 DYNA INTERN> 79.49145 119.92715 0.00000 43.49858 34.64159 DYNA EXTERN> -156.47026 -1186.31280 0.00000 -155.29869 0.00000 DYNA PRESS> 0.00000 -44.34389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.07946 235.44352 -1220.52298 285.15179 DYNA PROP> 21.52205 -985.07744 242.69559 0.00202 66.51584 DYNA INTERN> 79.49145 119.92715 0.00000 43.49858 34.64159 DYNA EXTERN> -156.47026 -1186.31280 0.00000 -155.29869 0.00000 DYNA PRESS> 0.00000 -44.34389 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 -984.35874 232.82519 -1217.18393 281.98066 DYNA PROP> 22.83533 -982.97885 240.73429 1.37989 331.76790 DYNA INTERN> 97.76008 116.92164 0.00000 51.50531 34.34413 DYNA EXTERN> -170.83432 -1190.56225 0.00000 -156.31851 0.00000 DYNA PRESS> 0.00000 -221.17860 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 -985.14744 252.07928 -1237.22672 305.29979 DYNA PROP> 21.27205 -982.87192 259.17149 2.27553 742.41884 DYNA INTERN> 86.89940 108.41256 0.00000 34.54357 35.38975 DYNA EXTERN> -169.63959 -1177.00129 0.00000 -155.83113 0.00000 DYNA PRESS> 0.00000 -494.94589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.14744 252.07928 -1237.22672 305.29979 DYNA PROP> 21.27205 -981.74619 259.17149 3.40125 742.41884 DYNA INTERN> 86.89940 108.41256 0.00000 34.54357 35.38975 DYNA EXTERN> -169.63959 -1177.00129 0.00000 -155.83113 0.00000 DYNA PRESS> 0.00000 -494.94589 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 -985.32076 241.61789 -1226.93865 292.62973 DYNA PROP> 21.74189 -982.94881 248.66281 2.37195 204.60326 DYNA INTERN> 84.92169 112.75152 0.00000 41.07138 28.99173 DYNA EXTERN> -158.29894 -1175.49648 0.00000 -160.87956 0.00000 DYNA PRESS> 0.00000 -136.40217 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 -985.22226 247.27789 -1232.50015 299.48470 DYNA PROP> 21.60983 -982.91738 254.28283 2.30488 54.48893 DYNA INTERN> 80.02202 108.87932 0.00000 39.75778 34.62552 DYNA EXTERN> -153.14697 -1185.43459 0.00000 -157.20322 0.00000 DYNA PRESS> 0.00000 -36.32595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.20943 243.86140 -1229.07083 295.34690 AVER PROP> 21.19588 -982.89121 250.81623 2.31822 250.97188 AVER INTERN> 80.65363 113.64647 0.00000 43.27160 33.79703 AVER EXTERN> -162.51581 -1181.38607 0.00000 -156.53768 0.00000 AVER PRESS> 0.00000 -167.31459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 92.00000 0.36732 8.18243 8.43886 9.90995 FLUC PROP> 0.60194 0.04757 7.94369 0.39740 233.70145 FLUC INTERN> 5.81824 7.00993 0.00000 6.00108 3.90453 FLUC EXTERN> 5.73583 7.63246 0.00000 2.01386 0.00000 FLUC PRESS> 0.00000 155.80097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85554242E-05 1.85554242E-05 E AT STEP 0 : -982.90050 -982.90050 CORR. COEFFICIENT : 0.11259885 0.11259885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.22226 247.27789 -1232.50015 299.48470 DYNA PROP> 21.60983 -983.33401 254.28283 1.88825 54.48893 DYNA INTERN> 80.02202 108.87932 0.00000 39.75778 34.62552 DYNA EXTERN> -153.14697 -1185.43459 0.00000 -157.20322 0.00000 DYNA PRESS> 0.00000 -36.32595 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 -985.08507 244.44473 -1229.52981 296.05339 DYNA PROP> 21.21137 -982.86881 251.60723 2.21626 35.91097 DYNA INTERN> 81.13952 119.43866 0.00000 45.64889 33.03922 DYNA EXTERN> -163.98616 -1192.17977 0.00000 -152.63018 0.00000 DYNA PRESS> 0.00000 -23.94065 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 -985.30247 247.27260 -1232.57507 299.47830 DYNA PROP> 20.99653 -982.82723 254.36321 2.47524 528.15561 DYNA INTERN> 85.49304 111.87240 0.00000 40.05497 31.14843 DYNA EXTERN> -166.87889 -1178.92888 0.00000 -155.33613 0.00000 DYNA PRESS> 0.00000 -352.10374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.30247 247.27260 -1232.57507 299.47830 DYNA PROP> 20.99653 -983.93783 254.36321 1.36464 528.15561 DYNA INTERN> 85.49304 111.87240 0.00000 40.05497 31.14843 DYNA EXTERN> -166.87889 -1178.92888 0.00000 -155.33613 0.00000 DYNA PRESS> 0.00000 -352.10374 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 -985.26571 243.77769 -1229.04340 295.24552 DYNA PROP> 21.23821 -982.79440 250.69701 2.47131 317.63678 DYNA INTERN> 81.70628 102.22655 0.00000 44.07473 32.84743 DYNA EXTERN> -150.75191 -1183.01933 0.00000 -156.12716 0.00000 DYNA PRESS> 0.00000 -211.75785 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 -984.94816 251.32082 -1236.26897 304.38120 DYNA PROP> 21.37140 -982.99540 258.63525 1.95275 194.28602 DYNA INTERN> 78.17160 113.78808 0.00000 38.14340 29.99766 DYNA EXTERN> -164.44867 -1172.70654 0.00000 -159.21450 0.00000 DYNA PRESS> 0.00000 -129.52401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94816 251.32082 -1236.26897 304.38120 DYNA PROP> 21.37140 -984.12189 258.63525 0.82626 194.28602 DYNA INTERN> 78.17160 113.78808 0.00000 38.14340 29.99766 DYNA EXTERN> -164.44867 -1172.70654 0.00000 -159.21450 0.00000 DYNA PRESS> 0.00000 -129.52401 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 -985.48207 249.73271 -1235.21478 302.45780 DYNA PROP> 20.79026 -982.99658 256.72203 2.48549 103.56982 DYNA INTERN> 79.24767 116.95687 0.00000 32.64647 33.91357 DYNA EXTERN> -162.62248 -1176.89247 0.00000 -158.46439 0.00000 DYNA PRESS> 0.00000 -69.04655 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 -985.23532 244.15302 -1229.38835 295.70010 DYNA PROP> 20.66919 -982.99565 251.12793 2.23968 -129.98191 DYNA INTERN> 73.00647 121.95013 0.00000 35.19929 41.13540 DYNA EXTERN> -159.61558 -1184.82384 0.00000 -156.24022 0.00000 DYNA PRESS> 0.00000 86.65460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.23532 244.15302 -1229.38835 295.70010 DYNA PROP> 20.66919 -982.50713 251.12793 2.72820 -129.98191 DYNA INTERN> 73.00647 121.95013 0.00000 35.19929 41.13540 DYNA EXTERN> -159.61558 -1184.82384 0.00000 -156.24022 0.00000 DYNA PRESS> 0.00000 86.65460 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 -984.79598 232.40264 -1217.19862 281.46891 DYNA PROP> 21.76512 -982.98279 239.71689 1.81319 505.92273 DYNA INTERN> 78.22831 124.43889 0.00000 45.09463 34.93631 DYNA EXTERN> -162.82865 -1178.43679 0.00000 -158.63131 0.00000 DYNA PRESS> 0.00000 -337.28182 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 -986.06604 248.51924 -1234.58527 300.98813 DYNA PROP> 19.95894 -982.99887 254.86513 3.06717 670.86889 DYNA INTERN> 76.53556 111.92956 0.00000 39.45018 34.68830 DYNA EXTERN> -162.09501 -1172.68979 0.00000 -162.40407 0.00000 DYNA PRESS> 0.00000 -447.24593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.06604 248.51924 -1234.58527 300.98813 DYNA PROP> 19.95894 -983.43270 254.86513 2.63334 670.86889 DYNA INTERN> 76.53556 111.92956 0.00000 39.45018 34.68830 DYNA EXTERN> -162.09501 -1172.68979 0.00000 -162.40407 0.00000 DYNA PRESS> 0.00000 -447.24593 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 -984.45320 223.70612 -1208.15932 270.93632 DYNA PROP> 22.69039 -983.03711 231.46980 1.41609 239.59970 DYNA INTERN> 91.09464 113.28382 0.00000 38.43874 41.24869 DYNA EXTERN> -156.99684 -1173.33359 0.00000 -161.89477 0.00000 DYNA PRESS> 0.00000 -159.73314 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 -985.18187 253.59028 -1238.77216 307.12981 DYNA PROP> 21.36224 -982.93036 260.42725 2.25151 317.48843 DYNA INTERN> 74.38939 106.45148 0.00000 36.21223 34.75529 DYNA EXTERN> -155.21533 -1174.73025 0.00000 -160.63497 0.00000 DYNA PRESS> 0.00000 -211.65895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.24955 243.92826 -1229.17781 295.42789 AVER PROP> 21.22397 -982.91684 250.92708 2.33271 247.82983 AVER INTERN> 80.44524 113.99751 0.00000 38.54743 34.50871 AVER EXTERN> -158.43458 -1180.47597 0.00000 -157.76616 0.00000 AVER PRESS> 0.00000 -165.21988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 94.00000 0.38378 8.29419 8.54220 10.04531 FLUC PROP> 0.67494 0.08464 8.07422 0.41375 236.36729 FLUC INTERN> 6.30216 7.28799 0.00000 3.93505 4.10705 FLUC EXTERN> 7.04643 6.19504 0.00000 2.83185 0.00000 FLUC PRESS> 0.00000 157.57820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.54068388E-04 -1.54068388E-04 E AT STEP 0 : -982.83972 -982.83972 CORR. COEFFICIENT : -0.52547043 -0.52547043 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.18187 253.59028 -1238.77216 307.12981 DYNA PROP> 21.36224 -984.14816 260.42725 1.03371 317.48843 DYNA INTERN> 74.38939 106.45148 0.00000 36.21223 34.75529 DYNA EXTERN> -155.21533 -1174.73025 0.00000 -160.63497 0.00000 DYNA PRESS> 0.00000 -211.65895 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 -985.24886 241.63133 -1226.88020 292.64601 DYNA PROP> 20.81800 -982.80780 248.54119 2.44107 595.64236 DYNA INTERN> 75.54384 116.22702 0.00000 43.72546 30.24356 DYNA EXTERN> -153.79734 -1181.89522 0.00000 -156.92752 0.00000 DYNA PRESS> 0.00000 -397.09491 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 -984.86834 238.62091 -1223.48925 289.00001 DYNA PROP> 21.88144 -982.70273 245.75786 2.16561 183.86615 DYNA INTERN> 82.05647 124.51923 0.00000 37.00520 30.25161 DYNA EXTERN> -158.39325 -1184.82500 0.00000 -154.10351 0.00000 DYNA PRESS> 0.00000 -122.57743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.86834 238.62091 -1223.48925 289.00001 DYNA PROP> 21.88144 -982.63900 245.75786 2.22934 183.86615 DYNA INTERN> 82.05647 124.51923 0.00000 37.00520 30.25161 DYNA EXTERN> -158.39325 -1184.82500 0.00000 -154.10351 0.00000 DYNA PRESS> 0.00000 -122.57743 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 -985.58991 259.00333 -1244.59324 313.68569 DYNA PROP> 21.14606 -982.78197 265.80158 2.80794 149.00997 DYNA INTERN> 85.13812 114.27785 0.00000 31.12260 31.47065 DYNA EXTERN> -164.03226 -1185.78870 0.00000 -156.78150 0.00000 DYNA PRESS> 0.00000 -99.33998 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 -984.73685 238.64233 -1223.37918 289.02595 DYNA PROP> 22.00506 -982.84291 246.12808 1.89394 422.98302 DYNA INTERN> 85.85448 119.44283 0.00000 32.94622 38.75003 DYNA EXTERN> -161.83999 -1184.79900 0.00000 -153.73375 0.00000 DYNA PRESS> 0.00000 -281.98868 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> 47400 94.80000 -984.73685 238.64233 -1223.37918 289.02595 DYNA PROP> 22.00506 -980.97607 246.12808 3.76078 422.98302 DYNA INTERN> 85.85448 119.44283 0.00000 32.94622 38.75003 DYNA EXTERN> -161.83999 -1184.79900 0.00000 -153.73375 0.00000 DYNA PRESS> 0.00000 -281.98868 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 -985.86907 251.92872 -1237.79780 305.11745 DYNA PROP> 20.55012 -982.71163 258.36555 3.15745 656.72560 DYNA INTERN> 78.28630 101.46572 0.00000 46.88017 36.58334 DYNA EXTERN> -163.12881 -1183.42300 0.00000 -154.46151 0.00000 DYNA PRESS> 0.00000 -437.81707 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 -984.73292 233.37575 -1218.10867 282.64746 DYNA PROP> 22.40546 -982.87971 241.26675 1.85320 328.81505 DYNA INTERN> 89.98526 121.59038 0.00000 37.03554 31.61664 DYNA EXTERN> -156.59382 -1186.23831 0.00000 -155.50437 0.00000 DYNA PRESS> 0.00000 -219.21003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.73292 233.37575 -1218.10867 282.64746 DYNA PROP> 22.40546 -981.49297 241.26675 3.23994 328.81505 DYNA INTERN> 89.98526 121.59038 0.00000 37.03554 31.61664 DYNA EXTERN> -156.59382 -1186.23831 0.00000 -155.50437 0.00000 DYNA PRESS> 0.00000 -219.21003 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 -985.18747 238.04130 -1223.22877 288.29802 DYNA PROP> 21.70861 -982.83227 245.14742 2.35521 609.46330 DYNA INTERN> 81.02293 114.71406 0.00000 34.23077 33.72365 DYNA EXTERN> -163.99994 -1164.29616 0.00000 -158.62406 0.00000 DYNA PRESS> 0.00000 -406.30887 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 -985.65037 252.38096 -1238.03133 305.66517 DYNA PROP> 20.50010 -982.81026 259.17575 2.84011 100.33033 DYNA INTERN> 84.44937 102.23701 0.00000 38.07433 22.91140 DYNA EXTERN> -148.23876 -1178.93673 0.00000 -158.52795 0.00000 DYNA PRESS> 0.00000 -66.88689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.65037 252.38096 -1238.03133 305.66517 DYNA PROP> 20.50010 -981.41302 259.17575 4.23735 100.33033 DYNA INTERN> 84.44937 102.23701 0.00000 38.07433 22.91140 DYNA EXTERN> -148.23876 -1178.93673 0.00000 -158.52795 0.00000 DYNA PRESS> 0.00000 -66.88689 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 -985.45054 228.35707 -1213.80761 276.56921 DYNA PROP> 21.09759 -982.82997 235.25646 2.62057 214.32561 DYNA INTERN> 76.26135 122.13462 0.00000 37.07625 38.63451 DYNA EXTERN> -158.04922 -1172.72570 0.00000 -157.13941 0.00000 DYNA PRESS> 0.00000 -142.88374 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 -985.44127 239.68604 -1225.12731 290.29002 DYNA PROP> 20.80676 -982.90221 246.64907 2.53906 307.07093 DYNA INTERN> 76.43267 117.26561 0.00000 42.81931 33.95543 DYNA EXTERN> -166.58935 -1172.70505 0.00000 -156.30593 0.00000 DYNA PRESS> 0.00000 -204.71395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.19384 243.36717 -1228.56101 294.74833 AVER PROP> 21.45328 -982.82235 250.48293 2.37149 264.64768 AVER INTERN> 82.11416 110.84343 0.00000 37.60485 33.78436 AVER EXTERN> -157.91737 -1178.48268 0.00000 -156.50776 0.00000 AVER PRESS> 0.00000 -176.43179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 96.00000 0.35244 8.25752 8.47380 10.00089 FLUC PROP> 0.58604 0.06741 8.04628 0.37501 285.96342 FLUC INTERN> 6.10970 7.46179 0.00000 3.84892 3.80382 FLUC EXTERN> 6.57434 6.91855 0.00000 1.91576 0.00000 FLUC PRESS> 0.00000 190.64228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22509517E-04 -1.22509517E-04 E AT STEP 0 : -982.76103 -982.76103 CORR. COEFFICIENT : -0.52460352 -0.52460352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44127 239.68604 -1225.12731 290.29002 DYNA PROP> 20.80676 -985.79769 246.64907 -0.35642 307.07093 DYNA INTERN> 76.43267 117.26561 0.00000 42.81931 33.95543 DYNA EXTERN> -166.58935 -1172.70505 0.00000 -156.30593 0.00000 DYNA PRESS> 0.00000 -204.71395 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 -985.21791 241.27424 -1226.49215 292.21352 DYNA PROP> 21.04246 -982.85408 248.30517 2.36383 689.38076 DYNA INTERN> 82.64140 123.29383 0.00000 41.67337 35.95459 DYNA EXTERN> -169.46427 -1189.25552 0.00000 -151.33555 0.00000 DYNA PRESS> 0.00000 -459.58717 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 -984.99328 246.14883 -1231.14211 298.11727 DYNA PROP> 20.80084 -982.80641 253.15398 2.18687 -154.12651 DYNA INTERN> 80.00195 100.51409 0.00000 41.34050 34.72963 DYNA EXTERN> -165.24146 -1170.29073 0.00000 -152.19609 0.00000 DYNA PRESS> 0.00000 102.75101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.99328 246.14883 -1231.14211 298.11727 DYNA PROP> 20.80084 -983.16343 253.15398 1.82985 -154.12651 DYNA INTERN> 80.00195 100.51409 0.00000 41.34050 34.72963 DYNA EXTERN> -165.24146 -1170.29073 0.00000 -152.19609 0.00000 DYNA PRESS> 0.00000 102.75101 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 -985.68674 246.27698 -1231.96372 298.27247 DYNA PROP> 20.11523 -982.72387 252.55274 2.96287 289.67138 DYNA INTERN> 79.35951 105.47190 0.00000 43.45438 30.36138 DYNA EXTERN> -156.17622 -1181.57819 0.00000 -152.85649 0.00000 DYNA PRESS> 0.00000 -193.11425 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 -985.08039 251.82930 -1236.90969 304.99703 DYNA PROP> 20.51945 -982.82026 258.63247 2.26013 426.84175 DYNA INTERN> 82.30291 99.61752 0.00000 45.77543 34.48700 DYNA EXTERN> -168.92050 -1170.78021 0.00000 -159.39184 0.00000 DYNA PRESS> 0.00000 -284.56117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.08039 251.82930 -1236.90969 304.99703 DYNA PROP> 20.51945 -983.95572 258.63247 1.12467 426.84175 DYNA INTERN> 82.30291 99.61752 0.00000 45.77543 34.48700 DYNA EXTERN> -168.92050 -1170.78021 0.00000 -159.39184 0.00000 DYNA PRESS> 0.00000 -284.56117 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 -984.80985 242.17511 -1226.98496 293.30460 DYNA PROP> 20.49529 -982.84990 249.14278 1.95995 192.46931 DYNA INTERN> 73.65761 120.42143 0.00000 42.75084 30.47907 DYNA EXTERN> -153.16327 -1184.56125 0.00000 -156.56940 0.00000 DYNA PRESS> 0.00000 -128.31287 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 -984.97147 234.95097 -1219.92244 284.55525 DYNA PROP> 20.36384 -982.82972 241.64423 2.14176 658.09887 DYNA INTERN> 77.70450 120.98577 0.00000 38.82543 44.41727 DYNA EXTERN> -156.70492 -1188.41887 0.00000 -156.73161 0.00000 DYNA PRESS> 0.00000 -438.73258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.97147 234.95097 -1219.92244 284.55525 DYNA PROP> 20.36384 -981.99979 241.64423 2.97169 658.09887 DYNA INTERN> 77.70450 120.98577 0.00000 38.82543 44.41727 DYNA EXTERN> -156.70492 -1188.41887 0.00000 -156.73161 0.00000 DYNA PRESS> 0.00000 -438.73258 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 -984.95498 238.82600 -1223.78098 289.24840 DYNA PROP> 20.73379 -982.83827 245.57622 2.11671 444.94765 DYNA INTERN> 80.32703 115.12364 0.00000 31.72342 39.14804 DYNA EXTERN> -154.97239 -1177.24483 0.00000 -157.88588 0.00000 DYNA PRESS> 0.00000 -296.63177 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 -985.18247 263.44858 -1248.63104 319.06944 DYNA PROP> 20.43965 -982.72044 269.88912 2.46203 225.49568 DYNA INTERN> 71.55314 113.70156 0.00000 34.10991 28.64019 DYNA EXTERN> -166.15851 -1173.30948 0.00000 -157.16784 0.00000 DYNA PRESS> 0.00000 -150.33045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.18247 263.44858 -1248.63104 319.06944 DYNA PROP> 20.43965 -982.10080 269.88912 3.08167 225.49568 DYNA INTERN> 71.55314 113.70156 0.00000 34.10991 28.64019 DYNA EXTERN> -166.15851 -1173.30948 0.00000 -157.16784 0.00000 DYNA PRESS> 0.00000 -150.33045 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 -985.10912 240.50079 -1225.60991 291.27678 DYNA PROP> 20.48353 -982.76858 246.99425 2.34054 156.88274 DYNA INTERN> 72.73429 119.67804 0.00000 42.44594 34.57596 DYNA EXTERN> -155.15844 -1182.05374 0.00000 -157.83196 0.00000 DYNA PRESS> 0.00000 -104.58850 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 -985.29341 249.99703 -1235.29044 302.77793 DYNA PROP> 19.89803 -982.70062 256.33957 2.59279 401.68216 DYNA INTERN> 70.38407 122.12238 0.00000 43.51095 32.42064 DYNA EXTERN> -166.55074 -1180.46462 0.00000 -156.71312 0.00000 DYNA PRESS> 0.00000 -267.78811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.06067 243.42877 -1228.48944 294.82293 AVER PROP> 20.71347 -982.80292 250.19860 2.25775 239.32423 AVER INTERN> 77.59514 113.17802 0.00000 41.16900 35.87707 AVER EXTERN> -160.94483 -1179.65406 0.00000 -155.70979 0.00000 AVER PRESS> 0.00000 -159.54949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 98.00000 0.31601 8.36276 8.56338 10.12836 FLUC PROP> 0.57730 0.05640 8.18550 0.33303 276.64484 FLUC INTERN> 6.31183 7.66967 0.00000 4.18448 4.35615 FLUC EXTERN> 7.12903 7.65838 0.00000 2.51824 0.00000 FLUC PRESS> 0.00000 184.42990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.58025450E-05 8.58025450E-05 E AT STEP 0 : -982.84587 -982.84587 CORR. COEFFICIENT : 0.43917917 0.43917917 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.29341 249.99703 -1235.29044 302.77793 DYNA PROP> 19.89803 -982.92304 256.33957 2.37037 401.68216 DYNA INTERN> 70.38407 122.12238 0.00000 43.51095 32.42064 DYNA EXTERN> -166.55074 -1180.46462 0.00000 -156.71312 0.00000 DYNA PRESS> 0.00000 -267.78811 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 -985.21548 250.68269 -1235.89817 303.60835 DYNA PROP> 19.36406 -982.71369 256.83693 2.50179 23.16827 DYNA INTERN> 63.52158 124.22691 0.00000 37.94072 37.15469 DYNA EXTERN> -158.78537 -1183.55620 0.00000 -156.40050 0.00000 DYNA PRESS> 0.00000 -15.44552 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 -985.15591 258.25620 -1243.41211 312.78083 DYNA PROP> 19.80526 -982.81741 264.63887 2.33850 743.90466 DYNA INTERN> 71.24305 112.65867 0.00000 48.36157 33.91185 DYNA EXTERN> -178.74841 -1170.88637 0.00000 -159.95247 0.00000 DYNA PRESS> 0.00000 -495.93644 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> 49200 98.40000 -985.15591 258.25620 -1243.41211 312.78083 DYNA PROP> 19.80526 -983.67583 264.63887 1.48008 743.90466 DYNA INTERN> 71.24305 112.65867 0.00000 48.36157 33.91185 DYNA EXTERN> -178.74841 -1170.88637 0.00000 -159.95247 0.00000 DYNA PRESS> 0.00000 -495.93644 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 -985.15204 246.91197 -1232.06401 299.04153 DYNA PROP> 20.04597 -982.94806 253.46120 2.20399 778.70933 DYNA INTERN> 76.21506 111.26664 0.00000 43.41553 41.14844 DYNA EXTERN> -169.14849 -1176.86348 0.00000 -158.09771 0.00000 DYNA PRESS> 0.00000 -519.13955 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 -984.72939 236.79214 -1221.52153 286.78514 DYNA PROP> 20.94030 -982.88621 243.59550 1.84318 -103.09333 DYNA INTERN> 70.79167 111.75166 0.00000 44.75690 42.33472 DYNA EXTERN> -161.37520 -1172.77845 0.00000 -157.00282 0.00000 DYNA PRESS> 0.00000 68.72889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.72939 236.79214 -1221.52153 286.78514 DYNA PROP> 20.94030 -984.38984 243.59550 0.33954 -103.09333 DYNA INTERN> 70.79167 111.75166 0.00000 44.75690 42.33472 DYNA EXTERN> -161.37520 -1172.77845 0.00000 -157.00282 0.00000 DYNA PRESS> 0.00000 68.72889 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 -984.92994 234.65752 -1219.58746 284.19985 DYNA PROP> 20.75375 -982.74582 241.16774 2.18412 49.27620 DYNA INTERN> 75.19629 124.86699 0.00000 51.91637 34.91010 DYNA EXTERN> -161.18446 -1190.79196 0.00000 -154.50079 0.00000 DYNA PRESS> 0.00000 -32.85080 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 -985.02499 247.35720 -1232.38219 299.58076 DYNA PROP> 20.94727 -982.75192 254.14562 2.27307 396.41440 DYNA INTERN> 77.34255 104.47195 0.00000 42.62523 36.02872 DYNA EXTERN> -145.97655 -1192.98865 0.00000 -153.88544 0.00000 DYNA PRESS> 0.00000 -264.27626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02499 247.35720 -1232.38219 299.58076 DYNA PROP> 20.94727 -981.51882 254.14562 3.50617 396.41440 DYNA INTERN> 77.34255 104.47195 0.00000 42.62523 36.02872 DYNA EXTERN> -145.97655 -1192.98865 0.00000 -153.88544 0.00000 DYNA PRESS> 0.00000 -264.27626 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 -984.59768 239.42530 -1224.02298 289.97423 DYNA PROP> 21.75012 -982.88627 246.70638 1.71141 231.32688 DYNA INTERN> 84.44803 107.63750 0.00000 38.13791 33.59270 DYNA EXTERN> -158.51341 -1172.26651 0.00000 -157.05922 0.00000 DYNA PRESS> 0.00000 -154.21792 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 -984.65396 230.48796 -1215.14192 279.14998 DYNA PROP> 20.90582 -982.84658 237.51898 1.80738 333.34725 DYNA INTERN> 76.78385 116.35183 0.00000 41.60843 40.66100 DYNA EXTERN> -162.19742 -1169.42633 0.00000 -158.92328 0.00000 DYNA PRESS> 0.00000 -222.23150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.65396 230.48796 -1215.14192 279.14998 DYNA PROP> 20.90582 -981.57665 237.51898 3.07731 333.34725 DYNA INTERN> 76.78385 116.35183 0.00000 41.60843 40.66100 DYNA EXTERN> -162.19742 -1169.42633 0.00000 -158.92328 0.00000 DYNA PRESS> 0.00000 -222.23150 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 -984.94993 235.61927 -1220.56920 285.36465 DYNA PROP> 20.85419 -982.77644 242.51692 2.17349 549.27224 DYNA INTERN> 76.05083 110.10332 0.00000 49.86225 41.16185 DYNA EXTERN> -162.37142 -1175.26724 0.00000 -160.10879 0.00000 DYNA PRESS> 0.00000 -366.18150 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 -984.65886 240.93762 -1225.59648 291.80583 DYNA PROP> 21.19609 -982.76066 248.31026 1.89821 264.22333 DYNA INTERN> 77.53661 117.72753 0.00000 41.59379 37.80387 DYNA EXTERN> -156.74227 -1185.52043 0.00000 -157.99558 0.00000 DYNA PRESS> 0.00000 -176.14889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.01121 244.30913 -1229.32034 295.88916 AVER PROP> 20.56563 -982.79218 250.96874 2.21903 251.25580 AVER INTERN> 75.73776 112.37741 0.00000 44.17086 36.00409 AVER EXTERN> -160.45503 -1180.00574 0.00000 -157.14968 0.00000 AVER PRESS> 0.00000 -167.50387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 100.00000 0.33533 8.18368 8.39081 9.91146 FLUC PROP> 0.60640 0.06796 8.00538 0.36166 274.48130 FLUC INTERN> 5.71833 7.13097 0.00000 5.58543 3.90151 FLUC EXTERN> 7.00761 7.11239 0.00000 1.53074 0.00000 FLUC PRESS> 0.00000 182.98753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.47218749E-05 4.47218749E-05 E AT STEP 0 : -982.81456 -982.81456 CORR. COEFFICIENT : 0.18996115 0.18996115 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.65886 240.93762 -1225.59648 291.80583 DYNA PROP> 21.19609 -982.79192 248.31026 1.86694 264.22333 DYNA INTERN> 77.53661 117.72753 0.00000 41.59379 37.80387 DYNA EXTERN> -156.74227 -1185.52043 0.00000 -157.99558 0.00000 DYNA PRESS> 0.00000 -176.14889 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 -984.92274 239.80199 -1224.72473 290.43044 DYNA PROP> 21.02958 -982.70655 246.83265 2.21619 -191.33730 DYNA INTERN> 82.23392 105.91223 0.00000 46.52794 33.78739 DYNA EXTERN> -154.19290 -1181.69534 0.00000 -157.29797 0.00000 DYNA PRESS> 0.00000 127.55820 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 -984.48432 239.96352 -1224.44783 290.62608 DYNA PROP> 21.94543 -982.82026 247.45176 1.66406 738.16762 DYNA INTERN> 90.81575 115.49301 0.00000 31.05164 32.96001 DYNA EXTERN> -169.42840 -1163.82841 0.00000 -161.51144 0.00000 DYNA PRESS> 0.00000 -492.11174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.48432 239.96352 -1224.44783 290.62608 DYNA PROP> 21.94543 -980.00428 247.45176 4.48003 738.16762 DYNA INTERN> 90.81575 115.49301 0.00000 31.05164 32.96001 DYNA EXTERN> -169.42840 -1163.82841 0.00000 -161.51144 0.00000 DYNA PRESS> 0.00000 -492.11174 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 -984.73134 224.23396 -1208.96530 271.57560 DYNA PROP> 21.93345 -982.83737 231.44598 1.89397 427.38186 DYNA INTERN> 85.12901 121.14602 0.00000 40.20402 40.22658 DYNA EXTERN> -154.28996 -1179.00330 0.00000 -162.37768 0.00000 DYNA PRESS> 0.00000 -284.92124 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 -985.37986 258.40257 -1243.78243 312.95809 DYNA PROP> 20.26711 -982.74319 264.92959 2.63668 353.82009 DYNA INTERN> 72.91519 104.89269 0.00000 43.85706 33.89880 DYNA EXTERN> -166.18669 -1171.74787 0.00000 -161.41161 0.00000 DYNA PRESS> 0.00000 -235.88006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.37986 258.40257 -1243.78243 312.95809 DYNA PROP> 20.26711 -981.71737 264.92959 3.66249 353.82009 DYNA INTERN> 72.91519 104.89269 0.00000 43.85706 33.89880 DYNA EXTERN> -166.18669 -1171.74787 0.00000 -161.41161 0.00000 DYNA PRESS> 0.00000 -235.88006 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 -984.94643 242.17225 -1227.11868 293.30113 DYNA PROP> 21.55459 -982.89122 249.34603 2.05520 116.59313 DYNA INTERN> 86.54491 106.40288 0.00000 37.79770 34.13028 DYNA EXTERN> -155.29775 -1175.68073 0.00000 -161.01597 0.00000 DYNA PRESS> 0.00000 -77.72875 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 -984.90759 237.44446 -1222.35205 287.57518 DYNA PROP> 21.25395 -982.75632 244.30385 2.15127 24.87654 DYNA INTERN> 81.06788 114.32893 0.00000 35.14431 33.36362 DYNA EXTERN> -156.35260 -1169.83405 0.00000 -160.07015 0.00000 DYNA PRESS> 0.00000 -16.58436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90759 237.44446 -1222.35205 287.57518 DYNA PROP> 21.25395 -982.83669 244.30385 2.07091 24.87654 DYNA INTERN> 81.06788 114.32893 0.00000 35.14431 33.36362 DYNA EXTERN> -156.35260 -1169.83405 0.00000 -160.07015 0.00000 DYNA PRESS> 0.00000 -16.58436 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 -985.12893 236.76046 -1221.88938 286.74677 DYNA PROP> 20.57518 -982.70458 243.36191 2.42434 480.18097 DYNA INTERN> 80.61668 118.56946 0.00000 42.67090 33.75515 DYNA EXTERN> -163.62838 -1179.03660 0.00000 -154.83659 0.00000 DYNA PRESS> 0.00000 -320.12065 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 -985.30227 252.73431 -1238.03658 306.09312 DYNA PROP> 20.35632 -982.71601 259.24982 2.58626 401.43947 DYNA INTERN> 86.28800 103.68675 0.00000 32.86074 40.02717 DYNA EXTERN> -159.17580 -1185.98800 0.00000 -155.73544 0.00000 DYNA PRESS> 0.00000 -267.62632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.30227 252.73431 -1238.03658 306.09312 DYNA PROP> 20.35632 -983.30746 259.24982 1.99481 401.43947 DYNA INTERN> 86.28800 103.68675 0.00000 32.86074 40.02717 DYNA EXTERN> -159.17580 -1185.98800 0.00000 -155.73544 0.00000 DYNA PRESS> 0.00000 -267.62632 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 -984.73446 238.93702 -1223.67149 289.38286 DYNA PROP> 21.35305 -982.74626 245.99928 1.98820 -52.67287 DYNA INTERN> 82.21055 113.31809 0.00000 40.57335 42.48591 DYNA EXTERN> -160.43174 -1187.71944 0.00000 -154.10822 0.00000 DYNA PRESS> 0.00000 35.11525 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 -985.04429 253.07388 -1238.11817 306.50438 DYNA PROP> 20.57016 -982.72989 259.74589 2.31441 274.17497 DYNA INTERN> 72.76847 108.10726 0.00000 45.91282 36.02044 DYNA EXTERN> -164.57263 -1180.19790 0.00000 -156.15664 0.00000 DYNA PRESS> 0.00000 -182.78332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.03794 244.84395 -1229.88189 296.53689 AVER PROP> 20.94457 -982.76165 251.67109 2.27630 247.42713 AVER INTERN> 77.81296 112.34621 0.00000 39.91047 35.66963 AVER EXTERN> -159.86148 -1177.42980 0.00000 -158.32988 0.00000 AVER PRESS> 0.00000 -164.95142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 102.00000 0.34771 8.11472 8.31954 9.82795 FLUC PROP> 0.58214 0.05829 7.90473 0.37425 278.07634 FLUC INTERN> 5.81273 7.34100 0.00000 4.18304 4.34885 FLUC EXTERN> 7.78213 7.60624 0.00000 2.70368 0.00000 FLUC PRESS> 0.00000 185.38422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42981227E-05 1.42981227E-05 E AT STEP 0 : -982.76880 -982.76880 CORR. COEFFICIENT : 7.08128832E-02 7.08128832E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.04429 253.07388 -1238.11817 306.50438 DYNA PROP> 20.57016 -982.74557 259.74589 2.29873 274.17497 DYNA INTERN> 72.76847 108.10726 0.00000 45.91282 36.02044 DYNA EXTERN> -164.57263 -1180.19790 0.00000 -156.15664 0.00000 DYNA PRESS> 0.00000 -182.78332 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 -984.04585 231.72543 -1215.77128 280.64871 DYNA PROP> 22.60191 -982.90477 239.65685 1.14109 237.38968 DYNA INTERN> 79.24177 126.33343 0.00000 44.99695 43.12529 DYNA EXTERN> -169.93611 -1183.80113 0.00000 -155.73148 0.00000 DYNA PRESS> 0.00000 -158.25979 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 -985.31457 238.43532 -1223.74989 288.77523 DYNA PROP> 20.69442 -982.81911 245.12655 2.49547 447.69759 DYNA INTERN> 81.17192 117.69517 0.00000 36.07489 27.14748 DYNA EXTERN> -146.36339 -1182.29546 0.00000 -157.18051 0.00000 DYNA PRESS> 0.00000 -298.46506 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> 51200 102.40000 -985.31457 238.43532 -1223.74989 288.77523 DYNA PROP> 20.69442 -982.92798 245.12655 2.38660 447.69759 DYNA INTERN> 81.17192 117.69517 0.00000 36.07489 27.14748 DYNA EXTERN> -146.36339 -1182.29546 0.00000 -157.18051 0.00000 DYNA PRESS> 0.00000 -298.46506 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 -985.24406 240.74034 -1225.98440 291.56690 DYNA PROP> 21.44540 -982.96031 247.72748 2.28375 156.55464 DYNA INTERN> 86.55848 117.90745 0.00000 41.05581 29.07430 DYNA EXTERN> -160.64497 -1182.55572 0.00000 -157.37975 0.00000 DYNA PRESS> 0.00000 -104.36976 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 -984.62090 225.16206 -1209.78296 272.69965 DYNA PROP> 22.58552 -982.91664 232.89407 1.70426 278.22992 DYNA INTERN> 93.78489 104.91214 0.00000 42.96621 40.83641 DYNA EXTERN> -155.83343 -1180.42791 0.00000 -156.02128 0.00000 DYNA PRESS> 0.00000 -185.48662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.62090 225.16206 -1209.78296 272.69965 DYNA PROP> 22.58552 -981.86404 232.89407 2.75685 278.22992 DYNA INTERN> 93.78489 104.91214 0.00000 42.96621 40.83641 DYNA EXTERN> -155.83343 -1180.42791 0.00000 -156.02128 0.00000 DYNA PRESS> 0.00000 -185.48662 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 -985.15594 245.41636 -1230.57229 297.23015 DYNA PROP> 22.05550 -982.84677 252.73815 2.30917 -121.37966 DYNA INTERN> 85.72070 108.28142 0.00000 36.51366 31.68169 DYNA EXTERN> -163.05329 -1172.99224 0.00000 -156.72423 0.00000 DYNA PRESS> 0.00000 80.91977 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 -985.28614 249.67395 -1234.96009 302.38663 DYNA PROP> 21.27325 -982.76205 256.67181 2.52408 155.93847 DYNA INTERN> 80.14155 117.63224 0.00000 37.67272 35.69452 DYNA EXTERN> -166.40546 -1182.05004 0.00000 -157.64561 0.00000 DYNA PRESS> 0.00000 -103.95898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.28614 249.67395 -1234.96009 302.38663 DYNA PROP> 21.27325 -984.96492 256.67181 0.32121 155.93847 DYNA INTERN> 80.14155 117.63224 0.00000 37.67272 35.69452 DYNA EXTERN> -166.40546 -1182.05004 0.00000 -157.64561 0.00000 DYNA PRESS> 0.00000 -103.95898 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 -985.17875 258.66038 -1243.83913 313.27034 DYNA PROP> 21.81337 -982.64185 265.81187 2.53690 -328.56045 DYNA INTERN> 81.42859 110.11477 0.00000 36.60796 31.15351 DYNA EXTERN> -153.64918 -1195.87085 0.00000 -153.62393 0.00000 DYNA PRESS> 0.00000 219.04030 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 -985.29571 249.95881 -1235.25452 302.73164 DYNA PROP> 21.43614 -982.67914 256.95447 2.61657 323.26579 DYNA INTERN> 87.57983 108.48959 0.00000 50.38518 30.16576 DYNA EXTERN> -178.78962 -1176.40305 0.00000 -156.68222 0.00000 DYNA PRESS> 0.00000 -215.51052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.29571 249.95881 -1235.25452 302.73164 DYNA PROP> 21.43614 -984.40540 256.95447 0.89031 323.26579 DYNA INTERN> 87.57983 108.48959 0.00000 50.38518 30.16576 DYNA EXTERN> -178.78962 -1176.40305 0.00000 -156.68222 0.00000 DYNA PRESS> 0.00000 -215.51052 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 -985.15119 242.21552 -1227.36671 293.35353 DYNA PROP> 21.26235 -982.69061 249.29414 2.46058 529.60368 DYNA INTERN> 75.73369 112.23482 0.00000 46.65896 37.96560 DYNA EXTERN> -163.32929 -1176.49164 0.00000 -160.13885 0.00000 DYNA PRESS> 0.00000 -353.06912 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 -984.92805 241.68296 -1226.61101 292.70853 DYNA PROP> 21.52776 -982.65921 248.88004 2.26884 467.64139 DYNA INTERN> 85.56265 115.50737 0.00000 47.04348 29.84594 DYNA EXTERN> -183.01527 -1161.16648 0.00000 -160.38870 0.00000 DYNA PRESS> 0.00000 -311.76093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.14462 244.13449 -1229.27912 295.67766 AVER PROP> 21.35137 -982.78653 251.21151 2.35809 253.51813 AVER INTERN> 81.09007 112.02031 0.00000 43.04066 34.94114 AVER EXTERN> -161.99981 -1181.41363 0.00000 -156.95785 0.00000 AVER PRESS> 0.00000 -169.01209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 104.00000 0.38424 8.40461 8.62101 10.17905 FLUC PROP> 0.68544 0.10161 8.19574 0.41169 264.11556 FLUC INTERN> 6.44114 7.16081 0.00000 3.66966 3.83769 FLUC EXTERN> 7.29069 6.78204 0.00000 1.55433 0.00000 FLUC PRESS> 0.00000 176.07704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.15529126E-04 2.15529126E-04 E AT STEP 0 : -982.89441 -982.89441 CORR. COEFFICIENT : 0.61232254 0.61232254 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.92805 241.68296 -1226.61101 292.70853 DYNA PROP> 21.52776 -984.55430 248.88004 0.37376 467.64139 DYNA INTERN> 85.56265 115.50737 0.00000 47.04348 29.84594 DYNA EXTERN> -183.01527 -1161.16648 0.00000 -160.38870 0.00000 DYNA PRESS> 0.00000 -311.76093 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 -984.97686 247.14679 -1232.12365 299.32593 DYNA PROP> 21.51785 -982.66655 254.33549 2.31031 -15.95400 DYNA INTERN> 78.37890 104.01097 0.00000 46.88446 33.20371 DYNA EXTERN> -167.78260 -1167.84677 0.00000 -158.97232 0.00000 DYNA PRESS> 0.00000 10.63600 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 -985.01148 245.65944 -1230.67092 297.52456 DYNA PROP> 21.46230 -982.75282 252.83683 2.25867 328.62035 DYNA INTERN> 77.17221 100.89647 0.00000 38.52863 41.64331 DYNA EXTERN> -158.60951 -1170.38784 0.00000 -159.91418 0.00000 DYNA PRESS> 0.00000 -219.08024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.01148 245.65944 -1230.67092 297.52456 DYNA PROP> 21.46230 -982.91547 252.83683 2.09601 328.62035 DYNA INTERN> 77.17221 100.89647 0.00000 38.52863 41.64331 DYNA EXTERN> -158.60951 -1170.38784 0.00000 -159.91418 0.00000 DYNA PRESS> 0.00000 -219.08024 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 -984.78905 235.40614 -1220.19519 285.10652 DYNA PROP> 22.05690 -982.68544 242.67022 2.10361 562.47644 DYNA INTERN> 89.67584 110.98202 0.00000 40.81636 34.00268 DYNA EXTERN> -163.35207 -1175.23670 0.00000 -157.08331 0.00000 DYNA PRESS> 0.00000 -374.98429 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 -984.89453 237.79525 -1222.68978 288.00004 DYNA PROP> 21.61862 -982.63984 245.04931 2.25469 429.69927 DYNA INTERN> 82.27978 119.18381 0.00000 44.70645 37.57696 DYNA EXTERN> -174.33099 -1180.53423 0.00000 -151.57157 0.00000 DYNA PRESS> 0.00000 -286.46618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.89453 237.79525 -1222.68978 288.00004 DYNA PROP> 21.61862 -984.14558 245.04931 0.74894 429.69927 DYNA INTERN> 82.27978 119.18381 0.00000 44.70645 37.57696 DYNA EXTERN> -174.33099 -1180.53423 0.00000 -151.57157 0.00000 DYNA PRESS> 0.00000 -286.46618 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 -984.69259 231.46371 -1216.15630 280.33174 DYNA PROP> 21.82739 -982.70371 238.96077 1.98888 279.61781 DYNA INTERN> 80.45998 124.94932 0.00000 39.55924 36.51823 DYNA EXTERN> -161.64132 -1182.78634 0.00000 -153.21540 0.00000 DYNA PRESS> 0.00000 -186.41187 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 -984.94090 252.02112 -1236.96201 305.22935 DYNA PROP> 21.84727 -982.66533 259.36523 2.27557 233.82265 DYNA INTERN> 77.77388 122.30542 0.00000 32.27726 36.00440 DYNA EXTERN> -160.01433 -1192.56193 0.00000 -152.74670 0.00000 DYNA PRESS> 0.00000 -155.88177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94090 252.02112 -1236.96201 305.22935 DYNA PROP> 21.84727 -981.91864 259.36523 3.02226 233.82265 DYNA INTERN> 77.77388 122.30542 0.00000 32.27726 36.00440 DYNA EXTERN> -160.01433 -1192.56193 0.00000 -152.74670 0.00000 DYNA PRESS> 0.00000 -155.88177 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 -985.26318 241.90291 -1227.16609 292.97492 DYNA PROP> 21.56859 -982.80041 249.08647 2.46277 872.38013 DYNA INTERN> 90.10574 113.51673 0.00000 39.22780 34.00320 DYNA EXTERN> -172.28931 -1176.06770 0.00000 -155.66254 0.00000 DYNA PRESS> 0.00000 -581.58675 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 -985.30272 246.60591 -1231.90863 298.67085 DYNA PROP> 22.32711 -982.80203 253.86856 2.50069 517.60504 DYNA INTERN> 84.17045 97.76620 0.00000 43.50360 46.72454 DYNA EXTERN> -170.49801 -1176.86492 0.00000 -156.71049 0.00000 DYNA PRESS> 0.00000 -345.07003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.30272 246.60591 -1231.90863 298.67085 DYNA PROP> 22.32711 -983.38579 253.86856 1.91693 517.60504 DYNA INTERN> 84.17045 97.76620 0.00000 43.50360 46.72454 DYNA EXTERN> -170.49801 -1176.86492 0.00000 -156.71049 0.00000 DYNA PRESS> 0.00000 -345.07003 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 -984.51459 232.05908 -1216.57367 281.05280 DYNA PROP> 23.26083 -982.91367 240.19269 1.60093 249.25639 DYNA INTERN> 78.81972 115.99993 0.00000 41.90359 37.77171 DYNA EXTERN> -160.54688 -1172.91703 0.00000 -157.60470 0.00000 DYNA PRESS> 0.00000 -166.17093 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 -985.45906 248.82534 -1234.28440 301.35886 DYNA PROP> 21.89109 -982.78003 256.06237 2.67903 3.44697 DYNA INTERN> 79.01725 107.87396 0.00000 39.19785 33.70265 DYNA EXTERN> -155.71787 -1178.71382 0.00000 -159.64441 0.00000 DYNA PRESS> 0.00000 -2.29798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.11647 242.46414 -1227.58061 293.65465 AVER PROP> 21.63142 -982.71277 249.67098 2.40369 249.54697 AVER INTERN> 82.05767 111.40908 0.00000 40.74882 34.56475 AVER EXTERN> -163.85672 -1176.57284 0.00000 -155.93137 0.00000 AVER PRESS> 0.00000 -166.36465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 106.00000 0.42263 8.10284 8.37827 9.81356 FLUC PROP> 0.69674 0.08238 7.85428 0.45191 283.63485 FLUC INTERN> 6.32300 6.77541 0.00000 4.29287 4.15607 FLUC EXTERN> 7.68277 7.31321 0.00000 2.99615 0.00000 FLUC PRESS> 0.00000 189.08990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.54291106E-04 -1.54291106E-04 E AT STEP 0 : -982.63555 -982.63555 CORR. COEFFICIENT : -0.54067035 -0.54067035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.45906 248.82534 -1234.28440 301.35886 DYNA PROP> 21.89109 -981.32199 256.06237 4.13707 3.44697 DYNA INTERN> 79.01725 107.87396 0.00000 39.19785 33.70265 DYNA EXTERN> -155.71787 -1178.71382 0.00000 -159.64441 0.00000 DYNA PRESS> 0.00000 -2.29798 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 -984.47397 234.22783 -1218.70180 283.67943 DYNA PROP> 23.30515 -982.96153 242.55295 1.51244 301.50516 DYNA INTERN> 90.05697 108.22703 0.00000 46.30960 37.65982 DYNA EXTERN> -163.49496 -1177.90314 0.00000 -159.55712 0.00000 DYNA PRESS> 0.00000 -201.00344 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 -984.96488 245.70829 -1230.67317 297.58372 DYNA PROP> 22.84120 -982.81890 253.66218 2.14598 11.74691 DYNA INTERN> 84.89453 112.65834 0.00000 47.02356 39.34687 DYNA EXTERN> -169.17828 -1189.81608 0.00000 -155.60210 0.00000 DYNA PRESS> 0.00000 -7.83127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.96488 245.70829 -1230.67317 297.58372 DYNA PROP> 22.84120 -981.35511 253.66218 3.60977 11.74691 DYNA INTERN> 84.89453 112.65834 0.00000 47.02356 39.34687 DYNA EXTERN> -169.17828 -1189.81608 0.00000 -155.60210 0.00000 DYNA PRESS> 0.00000 -7.83127 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 -984.74947 234.35266 -1219.10213 283.83062 DYNA PROP> 22.34702 -982.81247 242.17520 1.93700 175.75305 DYNA INTERN> 85.46497 107.09840 0.00000 49.14928 34.92915 DYNA EXTERN> -155.95318 -1185.02897 0.00000 -154.76179 0.00000 DYNA PRESS> 0.00000 -117.16870 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 -985.01432 233.72165 -1218.73597 283.06639 DYNA PROP> 22.30591 -982.79442 241.11591 2.21989 173.99214 DYNA INTERN> 82.66255 116.83903 0.00000 49.91780 30.47782 DYNA EXTERN> -156.02496 -1187.22034 0.00000 -155.38788 0.00000 DYNA PRESS> 0.00000 -115.99476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.01432 233.72165 -1218.73597 283.06639 DYNA PROP> 22.30591 -984.67821 241.11591 0.33611 173.99214 DYNA INTERN> 82.66255 116.83903 0.00000 49.91780 30.47782 DYNA EXTERN> -156.02496 -1187.22034 0.00000 -155.38788 0.00000 DYNA PRESS> 0.00000 -115.99476 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 -984.96768 236.55817 -1221.52585 286.50177 DYNA PROP> 21.98380 -982.84873 244.11907 2.11895 359.35678 DYNA INTERN> 87.59818 116.41679 0.00000 42.77626 30.38499 DYNA EXTERN> -164.79516 -1174.39905 0.00000 -159.50786 0.00000 DYNA PRESS> 0.00000 -239.57119 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 -984.95874 230.51568 -1215.47442 279.18356 DYNA PROP> 21.66154 -982.75957 237.82185 2.19917 316.28325 DYNA INTERN> 73.19976 119.24266 0.00000 47.06658 35.86254 DYNA EXTERN> -158.81073 -1174.21311 0.00000 -157.82211 0.00000 DYNA PRESS> 0.00000 -210.85550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.95874 230.51568 -1215.47442 279.18356 DYNA PROP> 21.66154 -980.93873 237.82185 4.02001 316.28325 DYNA INTERN> 73.19976 119.24266 0.00000 47.06658 35.86254 DYNA EXTERN> -158.81073 -1174.21311 0.00000 -157.82211 0.00000 DYNA PRESS> 0.00000 -210.85550 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 -985.28202 249.16524 -1234.44726 301.77053 DYNA PROP> 21.37733 -982.76614 256.29598 2.51587 243.73483 DYNA INTERN> 80.59273 111.48954 0.00000 38.20844 36.55216 DYNA EXTERN> -159.76202 -1183.20064 0.00000 -158.32748 0.00000 DYNA PRESS> 0.00000 -162.48989 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 -985.50240 251.62708 -1237.12948 304.75213 DYNA PROP> 20.69410 -982.87432 258.38312 2.62808 243.64894 DYNA INTERN> 77.73167 112.77056 0.00000 42.39153 29.49189 DYNA EXTERN> -174.05405 -1165.93638 0.00000 -159.52471 0.00000 DYNA PRESS> 0.00000 -162.43263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.50240 251.62708 -1237.12948 304.75213 DYNA PROP> 20.69410 -984.11388 258.38312 1.38852 243.64894 DYNA INTERN> 77.73167 112.77056 0.00000 42.39153 29.49189 DYNA EXTERN> -174.05405 -1165.93638 0.00000 -159.52471 0.00000 DYNA PRESS> 0.00000 -162.43263 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 -985.06581 234.36616 -1219.43197 283.84697 DYNA PROP> 21.83416 -982.83545 241.51673 2.23036 99.23815 DYNA INTERN> 76.62442 122.53401 0.00000 37.15588 34.69436 DYNA EXTERN> -151.31045 -1181.64905 0.00000 -157.48114 0.00000 DYNA PRESS> 0.00000 -66.15877 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 -985.17196 244.63114 -1229.80309 296.27915 DYNA PROP> 21.33558 -982.79196 251.60224 2.38000 89.84396 DYNA INTERN> 76.41675 112.95085 0.00000 43.58155 32.48092 DYNA EXTERN> -164.47629 -1174.68201 0.00000 -156.07487 0.00000 DYNA PRESS> 0.00000 -59.89597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.21170 243.05429 -1228.26599 294.36939 AVER PROP> 21.70745 -982.78066 250.35074 2.43104 249.15072 AVER INTERN> 82.30387 113.22040 0.00000 40.25371 35.47267 AVER EXTERN> -160.64862 -1181.45257 0.00000 -157.41545 0.00000 AVER PRESS> 0.00000 -166.10048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 108.00000 0.41596 8.77002 9.04664 10.62160 FLUC PROP> 0.73777 0.06949 8.51587 0.45222 237.98726 FLUC INTERN> 6.41275 6.98224 0.00000 4.41552 4.24052 FLUC EXTERN> 6.61102 6.71602 0.00000 2.13694 0.00000 FLUC PRESS> 0.00000 158.65817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.21501946E-05 -6.21501946E-05 E AT STEP 0 : -982.74955 -982.74955 CORR. COEFFICIENT : -0.25820028 -0.25820028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.17196 244.63114 -1229.80309 296.27915 DYNA PROP> 21.33558 -984.42287 251.60224 0.74909 89.84396 DYNA INTERN> 76.41675 112.95085 0.00000 43.58155 32.48092 DYNA EXTERN> -164.47629 -1174.68201 0.00000 -156.07487 0.00000 DYNA PRESS> 0.00000 -59.89597 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 -985.09658 251.03158 -1236.12816 304.03089 DYNA PROP> 20.76464 -982.83544 258.07724 2.26114 328.59359 DYNA INTERN> 79.05389 126.42922 0.00000 42.64825 25.27234 DYNA EXTERN> -176.91705 -1175.26519 0.00000 -157.34962 0.00000 DYNA PRESS> 0.00000 -219.06239 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 -985.03185 238.31259 -1223.34444 288.62660 DYNA PROP> 21.26196 -982.79769 245.35797 2.23416 225.59566 DYNA INTERN> 92.07851 109.41682 0.00000 37.27739 34.39666 DYNA EXTERN> -156.86639 -1183.11712 0.00000 -156.53031 0.00000 DYNA PRESS> 0.00000 -150.39711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.03185 238.31259 -1223.34444 288.62660 DYNA PROP> 21.26196 -979.84932 245.35797 5.18253 225.59566 DYNA INTERN> 92.07851 109.41682 0.00000 37.27739 34.39666 DYNA EXTERN> -156.86639 -1183.11712 0.00000 -156.53031 0.00000 DYNA PRESS> 0.00000 -150.39711 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 -984.96203 253.15543 -1238.11746 306.60315 DYNA PROP> 21.17729 -982.84271 260.12005 2.11932 32.88210 DYNA INTERN> 69.60078 124.17104 0.00000 39.54962 38.40054 DYNA EXTERN> -173.29766 -1179.89650 0.00000 -156.64528 0.00000 DYNA PRESS> 0.00000 -21.92140 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 -985.41871 243.21654 -1228.63525 294.56589 DYNA PROP> 20.56493 -982.79743 249.88621 2.62128 533.98976 DYNA INTERN> 81.49186 117.72608 0.00000 38.37139 34.40750 DYNA EXTERN> -171.42589 -1171.14195 0.00000 -158.06423 0.00000 DYNA PRESS> 0.00000 -355.99317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.41871 243.21654 -1228.63525 294.56589 DYNA PROP> 20.56493 -982.85702 249.88621 2.56169 533.98976 DYNA INTERN> 81.49186 117.72608 0.00000 38.37139 34.40750 DYNA EXTERN> -171.42589 -1171.14195 0.00000 -158.06423 0.00000 DYNA PRESS> 0.00000 -355.99317 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 -984.88717 237.21098 -1222.09816 287.29241 DYNA PROP> 21.32667 -982.82964 244.44939 2.05753 148.72338 DYNA INTERN> 75.48136 117.78998 0.00000 37.26122 38.80264 DYNA EXTERN> -156.00649 -1179.03882 0.00000 -156.38804 0.00000 DYNA PRESS> 0.00000 -99.14892 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 -984.94316 237.39106 -1222.33422 287.51051 DYNA PROP> 21.82155 -982.75219 244.66280 2.19097 231.10632 DYNA INTERN> 80.60788 116.94060 0.00000 38.11561 34.07080 DYNA EXTERN> -150.46144 -1186.10866 0.00000 -155.49901 0.00000 DYNA PRESS> 0.00000 -154.07088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94316 237.39106 -1222.33422 287.51051 DYNA PROP> 21.82155 -983.09384 244.66280 1.84932 231.10632 DYNA INTERN> 80.60788 116.94060 0.00000 38.11561 34.07080 DYNA EXTERN> -150.46144 -1186.10866 0.00000 -155.49901 0.00000 DYNA PRESS> 0.00000 -154.07088 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 -985.17344 250.80092 -1235.97437 303.75154 DYNA PROP> 21.69508 -982.74171 258.19669 2.43173 393.45589 DYNA INTERN> 76.27511 109.58158 0.00000 38.37334 35.94551 DYNA EXTERN> -165.37597 -1175.55708 0.00000 -155.21687 0.00000 DYNA PRESS> 0.00000 -262.30393 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 -985.20528 242.27599 -1227.48127 293.42678 DYNA PROP> 21.64761 -982.75887 249.66358 2.44640 -160.63642 DYNA INTERN> 81.87748 118.85104 0.00000 38.39789 34.40258 DYNA EXTERN> -166.60271 -1183.72715 0.00000 -150.68040 0.00000 DYNA PRESS> 0.00000 107.09095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.20528 242.27599 -1227.48127 293.42678 DYNA PROP> 21.64761 -985.75985 249.66358 -0.55457 -160.63642 DYNA INTERN> 81.87748 118.85104 0.00000 38.39789 34.40258 DYNA EXTERN> -166.60271 -1183.72715 0.00000 -150.68040 0.00000 DYNA PRESS> 0.00000 107.09095 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 -985.20694 238.90141 -1224.10835 289.33973 DYNA PROP> 21.68695 -982.75569 246.33515 2.45125 -286.13269 DYNA INTERN> 71.52636 114.64892 0.00000 45.59667 36.98647 DYNA EXTERN> -158.14458 -1183.04859 0.00000 -151.67360 0.00000 DYNA PRESS> 0.00000 190.75513 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 -985.32304 246.14054 -1231.46357 298.10723 DYNA PROP> 20.79375 -982.66710 253.41399 2.65594 647.63981 DYNA INTERN> 73.28801 117.85557 0.00000 39.53697 40.31007 DYNA EXTERN> -170.44121 -1179.46783 0.00000 -152.54516 0.00000 DYNA PRESS> 0.00000 -431.75987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.14366 242.96650 -1228.11015 294.26306 AVER PROP> 21.33626 -982.77252 250.07743 2.37114 250.07237 AVER INTERN> 79.94122 113.02423 0.00000 39.99400 36.14112 AVER EXTERN> -163.55873 -1178.45712 0.00000 -155.19486 0.00000 AVER PRESS> 0.00000 -166.71492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 110.00000 0.30608 8.70991 8.87655 10.54880 FLUC PROP> 0.58580 0.05818 8.49286 0.33743 221.33394 FLUC INTERN> 6.03333 8.04823 0.00000 3.15103 4.35632 FLUC EXTERN> 6.33526 6.64518 0.00000 2.28006 0.00000 FLUC PRESS> 0.00000 147.55596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.23138574E-04 1.23138574E-04 E AT STEP 0 : -982.83415 -982.83415 CORR. COEFFICIENT : 0.61102458 0.61102458 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.32304 246.14054 -1231.46357 298.10723 DYNA PROP> 20.79375 -981.83206 253.41399 3.49098 647.63981 DYNA INTERN> 73.28801 117.85557 0.00000 39.53697 40.31007 DYNA EXTERN> -170.44121 -1179.46783 0.00000 -152.54516 0.00000 DYNA PRESS> 0.00000 -431.75987 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 -985.49463 243.75907 -1229.25370 295.22297 DYNA PROP> 21.30994 -982.66515 250.84489 2.82949 236.37673 DYNA INTERN> 78.18595 121.06654 0.00000 44.02366 34.35972 DYNA EXTERN> -168.20610 -1188.26208 0.00000 -150.42140 0.00000 DYNA PRESS> 0.00000 -157.58449 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 -985.50727 253.84732 -1239.35459 307.44111 DYNA PROP> 21.56725 -982.62599 260.77770 2.88128 348.82135 DYNA INTERN> 87.15041 95.86298 0.00000 33.96895 33.44734 DYNA EXTERN> -161.19451 -1177.99603 0.00000 -150.59373 0.00000 DYNA PRESS> 0.00000 -232.54757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.50727 253.84732 -1239.35459 307.44111 DYNA PROP> 21.56725 -981.43017 260.77770 4.07710 348.82135 DYNA INTERN> 87.15041 95.86298 0.00000 33.96895 33.44734 DYNA EXTERN> -161.19451 -1177.99603 0.00000 -150.59373 0.00000 DYNA PRESS> 0.00000 -232.54757 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 -985.71104 264.64404 -1250.35508 320.51730 DYNA PROP> 21.15107 -982.77836 271.41816 2.93268 -53.71896 DYNA INTERN> 72.31798 102.72584 0.00000 37.01495 34.63994 DYNA EXTERN> -149.23649 -1196.37735 0.00000 -151.43995 0.00000 DYNA PRESS> 0.00000 35.81264 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 -985.24905 239.43660 -1224.68566 289.98791 DYNA PROP> 21.77757 -982.75015 246.78361 2.49890 545.04661 DYNA INTERN> 91.63692 105.15365 0.00000 37.39182 33.73582 DYNA EXTERN> -157.59846 -1181.78370 0.00000 -153.22171 0.00000 DYNA PRESS> 0.00000 -363.36441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.24905 239.43660 -1224.68566 289.98791 DYNA PROP> 21.77757 -983.47794 246.78361 1.77112 545.04661 DYNA INTERN> 91.63692 105.15365 0.00000 37.39182 33.73582 DYNA EXTERN> -157.59846 -1181.78370 0.00000 -153.22171 0.00000 DYNA PRESS> 0.00000 -363.36441 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 -985.39862 238.51978 -1223.91840 288.87753 DYNA PROP> 21.62157 -982.79629 245.71571 2.60232 590.07894 DYNA INTERN> 85.67592 114.57198 0.00000 39.60916 27.42021 DYNA EXTERN> -155.48736 -1181.83929 0.00000 -153.86901 0.00000 DYNA PRESS> 0.00000 -393.38596 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 -985.92010 250.68861 -1236.60871 303.61552 DYNA PROP> 20.77413 -982.77147 257.62562 3.14863 451.07993 DYNA INTERN> 78.96449 116.13552 0.00000 43.76045 37.52802 DYNA EXTERN> -170.26016 -1187.52942 0.00000 -155.20760 0.00000 DYNA PRESS> 0.00000 -300.71996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.92010 250.68861 -1236.60871 303.61552 DYNA PROP> 20.77413 -982.84707 257.62562 3.07304 451.07993 DYNA INTERN> 78.96449 116.13552 0.00000 43.76045 37.52802 DYNA EXTERN> -170.26016 -1187.52942 0.00000 -155.20760 0.00000 DYNA PRESS> 0.00000 -300.71996 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 -985.63621 254.10481 -1239.74102 307.75296 DYNA PROP> 21.17321 -982.76059 261.06667 2.87563 272.65018 DYNA INTERN> 85.39055 106.90025 0.00000 42.86774 38.77000 DYNA EXTERN> -171.56176 -1186.05471 0.00000 -156.05308 0.00000 DYNA PRESS> 0.00000 -181.76679 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 -985.41210 233.90706 -1219.31916 283.29094 DYNA PROP> 21.48258 -982.78384 241.11917 2.62826 20.90898 DYNA INTERN> 75.98429 119.43980 0.00000 51.36954 37.80965 DYNA EXTERN> -160.88771 -1187.07993 0.00000 -155.95480 0.00000 DYNA PRESS> 0.00000 -13.93932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.41210 233.90706 -1219.31916 283.29094 DYNA PROP> 21.48258 -982.41953 241.11917 2.99258 20.90898 DYNA INTERN> 75.98429 119.43980 0.00000 51.36954 37.80965 DYNA EXTERN> -160.88771 -1187.07993 0.00000 -155.95480 0.00000 DYNA PRESS> 0.00000 -13.93932 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 -984.74497 234.95491 -1219.69987 284.56002 DYNA PROP> 22.05786 -982.90277 242.56812 1.84219 433.35478 DYNA INTERN> 93.22060 119.03313 0.00000 44.37315 41.01984 DYNA EXTERN> -176.71967 -1182.38215 0.00000 -158.24478 0.00000 DYNA PRESS> 0.00000 -288.90319 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 -984.84084 240.97484 -1225.81568 291.85092 DYNA PROP> 21.90590 -982.87776 248.49934 1.96308 149.36939 DYNA INTERN> 87.92909 115.49171 0.00000 37.97324 33.21134 DYNA EXTERN> -171.64143 -1167.86807 0.00000 -160.91157 0.00000 DYNA PRESS> 0.00000 -99.57959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.23514 244.09440 -1229.32954 295.62910 AVER PROP> 21.63666 -982.78683 251.43955 2.44831 257.99422 AVER INTERN> 81.71470 113.66130 0.00000 41.30692 35.37883 AVER EXTERN> -162.95359 -1184.38870 0.00000 -154.04900 0.00000 AVER PRESS> 0.00000 -171.99615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 112.00000 0.40612 8.58993 8.85542 10.40349 FLUC PROP> 0.68269 0.07308 8.33989 0.43931 247.30459 FLUC INTERN> 6.27920 7.88181 0.00000 5.25988 4.35115 FLUC EXTERN> 7.27337 6.31654 0.00000 3.12732 0.00000 FLUC PRESS> 0.00000 164.86972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.76593863E-04 -1.76593863E-04 E AT STEP 0 : -982.69844 -982.69844 CORR. COEFFICIENT : -0.69761202 -0.69761202 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.84084 240.97484 -1225.81568 291.85092 DYNA PROP> 21.90590 -980.74312 248.49934 4.09772 149.36939 DYNA INTERN> 87.92909 115.49171 0.00000 37.97324 33.21134 DYNA EXTERN> -171.64143 -1167.86807 0.00000 -160.91157 0.00000 DYNA PRESS> 0.00000 -99.57959 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 -985.76581 246.01446 -1231.78027 297.95453 DYNA PROP> 20.25527 -982.83200 252.52840 2.93381 349.30267 DYNA INTERN> 77.14602 102.88348 0.00000 43.43854 39.69394 DYNA EXTERN> -162.80588 -1172.92432 0.00000 -159.21206 0.00000 DYNA PRESS> 0.00000 -232.86845 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 -986.04272 259.55348 -1245.59620 314.35199 DYNA PROP> 19.61063 -982.72898 265.61404 3.31374 333.94599 DYNA INTERN> 67.27919 119.91262 0.00000 39.25869 43.25785 DYNA EXTERN> -170.63331 -1185.07363 0.00000 -159.59762 0.00000 DYNA PRESS> 0.00000 -222.63066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.04272 259.55348 -1245.59620 314.35199 DYNA PROP> 19.61063 -986.70453 265.61404 -0.66181 333.94599 DYNA INTERN> 67.27919 119.91262 0.00000 39.25869 43.25785 DYNA EXTERN> -170.63331 -1185.07363 0.00000 -159.59762 0.00000 DYNA PRESS> 0.00000 -222.63066 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 -984.98477 241.42208 -1226.40685 292.39258 DYNA PROP> 20.81893 -982.74331 248.28056 2.24145 1049.64048 DYNA INTERN> 80.60283 124.47715 0.00000 52.40504 36.42996 DYNA EXTERN> -180.62372 -1180.76349 0.00000 -158.93463 0.00000 DYNA PRESS> 0.00000 -699.76032 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 -985.82757 259.74693 -1245.57450 314.58628 DYNA PROP> 19.64544 -982.67110 265.69773 3.15647 327.35077 DYNA INTERN> 71.85632 118.51975 0.00000 39.78039 32.04956 DYNA EXTERN> -165.00007 -1185.34927 0.00000 -157.43118 0.00000 DYNA PRESS> 0.00000 -218.23385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.82757 259.74693 -1245.57450 314.58628 DYNA PROP> 19.64544 -983.64143 265.69773 2.18614 327.35077 DYNA INTERN> 71.85632 118.51975 0.00000 39.78039 32.04956 DYNA EXTERN> -165.00007 -1185.34927 0.00000 -157.43118 0.00000 DYNA PRESS> 0.00000 -218.23385 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 -984.43321 241.90583 -1226.33904 292.97846 DYNA PROP> 21.39818 -982.78685 249.14841 1.64637 309.56250 DYNA INTERN> 86.08148 121.12185 0.00000 46.57065 31.42068 DYNA EXTERN> -169.07615 -1184.44964 0.00000 -158.00791 0.00000 DYNA PRESS> 0.00000 -206.37500 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 -984.43041 238.79449 -1223.22490 289.21024 DYNA PROP> 21.49920 -982.76432 246.05967 1.66609 353.15064 DYNA INTERN> 85.34397 120.48988 0.00000 46.62976 33.63746 DYNA EXTERN> -157.00123 -1194.41931 0.00000 -157.90543 0.00000 DYNA PRESS> 0.00000 -235.43376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.43041 238.79449 -1223.22490 289.21024 DYNA PROP> 21.49920 -979.32906 246.05967 5.10135 353.15064 DYNA INTERN> 85.34397 120.48988 0.00000 46.62976 33.63746 DYNA EXTERN> -157.00123 -1194.41931 0.00000 -157.90543 0.00000 DYNA PRESS> 0.00000 -235.43376 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 -984.51487 239.52169 -1224.03656 290.09097 DYNA PROP> 21.36784 -982.70717 246.70487 1.80770 145.72310 DYNA INTERN> 79.29260 117.09560 0.00000 35.73964 38.54018 DYNA EXTERN> -160.54549 -1174.00988 0.00000 -160.14921 0.00000 DYNA PRESS> 0.00000 -97.14873 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 -985.91096 266.60436 -1252.51533 322.89150 DYNA PROP> 19.18934 -982.54210 272.42113 3.36886 288.60005 DYNA INTERN> 69.02853 101.18728 0.00000 47.12751 36.96696 DYNA EXTERN> -166.35282 -1181.97116 0.00000 -158.50163 0.00000 DYNA PRESS> 0.00000 -192.40003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.91096 266.60436 -1252.51533 322.89150 DYNA PROP> 19.18934 -982.15827 272.42113 3.75269 288.60005 DYNA INTERN> 69.02853 101.18728 0.00000 47.12751 36.96696 DYNA EXTERN> -166.35282 -1181.97116 0.00000 -158.50163 0.00000 DYNA PRESS> 0.00000 -192.40003 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 -985.78378 246.73537 -1232.51915 298.82764 DYNA PROP> 19.71954 -982.70402 252.79052 3.07976 51.85133 DYNA INTERN> 69.67868 105.34224 0.00000 55.38973 31.19932 DYNA EXTERN> -169.63779 -1163.92958 0.00000 -160.56175 0.00000 DYNA PRESS> 0.00000 -34.56755 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 -984.56649 236.52189 -1221.08838 286.45784 DYNA PROP> 21.32797 -982.81619 243.89540 1.75029 320.93571 DYNA INTERN> 74.71016 125.15367 0.00000 51.45359 40.89615 DYNA EXTERN> -163.68778 -1190.63374 0.00000 -158.98042 0.00000 DYNA PRESS> 0.00000 -213.95714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.02645 242.67771 -1227.70417 293.91331 AVER PROP> 20.76502 -982.74232 249.53365 2.28414 247.33839 AVER INTERN> 78.84929 116.55402 0.00000 44.02099 37.23273 AVER EXTERN> -164.80004 -1180.80296 0.00000 -158.75819 0.00000 AVER PRESS> 0.00000 -164.89226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 114.00000 0.38506 9.26030 9.49786 11.21539 FLUC PROP> 0.61913 0.08155 9.02672 0.40358 268.57416 FLUC INTERN> 5.86158 7.53596 0.00000 4.67144 4.55524 FLUC EXTERN> 7.25555 6.89397 0.00000 1.18140 0.00000 FLUC PRESS> 0.00000 179.04944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86481458E-04 1.86481458E-04 E AT STEP 0 : -982.83565 -982.83565 CORR. COEFFICIENT : 0.66014363 0.66014363 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.56649 236.52189 -1221.08838 286.45784 DYNA PROP> 21.32797 -983.92634 243.89540 0.64015 320.93571 DYNA INTERN> 74.71016 125.15367 0.00000 51.45359 40.89615 DYNA EXTERN> -163.68778 -1190.63374 0.00000 -158.98042 0.00000 DYNA PRESS> 0.00000 -213.95714 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 -984.66819 237.20466 -1221.87285 287.28475 DYNA PROP> 21.14658 -982.79732 244.52222 1.87086 885.83168 DYNA INTERN> 77.07346 111.96777 0.00000 47.59782 35.63237 DYNA EXTERN> -160.80473 -1175.27973 0.00000 -158.05980 0.00000 DYNA PRESS> 0.00000 -590.55445 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 -985.35308 240.63079 -1225.98387 291.43423 DYNA PROP> 21.15075 -982.78855 247.55753 2.56453 117.04026 DYNA INTERN> 77.85952 109.44114 0.00000 53.21518 32.79217 DYNA EXTERN> -154.31900 -1187.97295 0.00000 -156.99992 0.00000 DYNA PRESS> 0.00000 -78.02684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.35308 240.63079 -1225.98387 291.43423 DYNA PROP> 21.15075 -983.09661 247.55753 2.25647 117.04026 DYNA INTERN> 77.85952 109.44114 0.00000 53.21518 32.79217 DYNA EXTERN> -154.31900 -1187.97295 0.00000 -156.99992 0.00000 DYNA PRESS> 0.00000 -78.02684 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 -985.00805 249.91457 -1234.92262 302.67806 DYNA PROP> 20.51180 -982.69039 256.86481 2.31766 484.95035 DYNA INTERN> 79.60422 117.98303 0.00000 47.17333 31.41783 DYNA EXTERN> -172.30258 -1183.45956 0.00000 -155.33888 0.00000 DYNA PRESS> 0.00000 -323.30024 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 -985.51977 253.84750 -1239.36727 307.44133 DYNA PROP> 20.26178 -982.61043 260.36255 2.90935 -47.45382 DYNA INTERN> 76.94835 100.74724 0.00000 58.03494 34.20699 DYNA EXTERN> -167.77002 -1189.47448 0.00000 -152.06028 0.00000 DYNA PRESS> 0.00000 31.63588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.51977 253.84750 -1239.36727 307.44133 DYNA PROP> 20.26178 -984.48952 260.36255 1.03025 -47.45382 DYNA INTERN> 76.94835 100.74724 0.00000 58.03494 34.20699 DYNA EXTERN> -167.77002 -1189.47448 0.00000 -152.06028 0.00000 DYNA PRESS> 0.00000 31.63588 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 -984.90960 243.96178 -1228.87138 295.46848 DYNA PROP> 21.27169 -982.67128 251.02426 2.23832 520.89897 DYNA INTERN> 87.83570 104.82298 0.00000 57.25471 34.18491 DYNA EXTERN> -181.11249 -1176.08238 0.00000 -155.77482 0.00000 DYNA PRESS> 0.00000 -347.26598 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 -984.62970 240.10345 -1224.73315 290.79555 DYNA PROP> 20.96491 -982.62097 247.24224 2.00874 -39.10985 DYNA INTERN> 79.23048 112.54929 0.00000 50.47838 40.05354 DYNA EXTERN> -173.99277 -1179.47470 0.00000 -153.57737 0.00000 DYNA PRESS> 0.00000 26.07323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.62970 240.10345 -1224.73315 290.79555 DYNA PROP> 20.96491 -983.48552 247.24224 1.14418 -39.10985 DYNA INTERN> 79.23048 112.54929 0.00000 50.47838 40.05354 DYNA EXTERN> -173.99277 -1179.47470 0.00000 -153.57737 0.00000 DYNA PRESS> 0.00000 26.07323 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 -984.89531 247.59867 -1232.49398 299.87322 DYNA PROP> 21.35267 -982.58337 254.74767 2.31194 562.40160 DYNA INTERN> 84.24954 116.34952 0.00000 45.66219 28.03026 DYNA EXTERN> -170.48224 -1184.06482 0.00000 -152.23843 0.00000 DYNA PRESS> 0.00000 -374.93440 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 -985.18378 252.93816 -1238.12194 306.34001 DYNA PROP> 20.90392 -982.49914 259.64855 2.68465 214.87031 DYNA INTERN> 78.03539 117.05587 0.00000 36.79753 37.56569 DYNA EXTERN> -169.61638 -1185.96130 0.00000 -151.99875 0.00000 DYNA PRESS> 0.00000 -143.24687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.18378 252.93816 -1238.12194 306.34001 DYNA PROP> 20.90392 -982.17529 259.64855 3.00850 214.87031 DYNA INTERN> 78.03539 117.05587 0.00000 36.79753 37.56569 DYNA EXTERN> -169.61638 -1185.96130 0.00000 -151.99875 0.00000 DYNA PRESS> 0.00000 -143.24687 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 -984.66389 234.61913 -1219.28302 284.15335 DYNA PROP> 21.59832 -982.63335 241.84647 2.03054 248.61923 DYNA INTERN> 73.15767 122.31674 0.00000 44.58509 42.17854 DYNA EXTERN> -158.84456 -1188.71046 0.00000 -153.96604 0.00000 DYNA PRESS> 0.00000 -165.74615 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 -984.93967 252.10041 -1237.04008 305.32538 DYNA PROP> 20.54790 -982.68108 258.93390 2.25858 416.74097 DYNA INTERN> 77.39089 109.46566 0.00000 40.23711 30.41888 DYNA EXTERN> -165.98588 -1176.39215 0.00000 -152.17458 0.00000 DYNA PRESS> 0.00000 -277.82731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.98896 243.59990 -1228.58886 295.03019 AVER PROP> 20.97978 -982.66466 250.57154 2.32430 250.30971 AVER INTERN> 78.58033 112.41571 0.00000 47.33536 36.64015 AVER EXTERN> -165.04327 -1184.17427 0.00000 -154.34287 0.00000 AVER PRESS> 0.00000 -166.87314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 116.00000 0.33236 7.85339 8.04267 9.51144 FLUC PROP> 0.55252 0.09540 7.65003 0.34736 235.64666 FLUC INTERN> 5.42808 6.75624 0.00000 5.54526 4.36901 FLUC EXTERN> 7.06372 7.33603 0.00000 2.17840 0.00000 FLUC PRESS> 0.00000 157.09777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65875681E-04 2.65875681E-04 E AT STEP 0 : -982.79774 -982.79774 CORR. COEFFICIENT : 0.80453815 0.80453815 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.93967 252.10041 -1237.04008 305.32538 DYNA PROP> 20.54790 -984.14425 258.93390 0.79541 416.74097 DYNA INTERN> 77.39089 109.46566 0.00000 40.23711 30.41888 DYNA EXTERN> -165.98588 -1176.39215 0.00000 -152.17458 0.00000 DYNA PRESS> 0.00000 -277.82731 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 -984.21284 236.08829 -1220.30114 285.93269 DYNA PROP> 21.96990 -982.73268 243.95083 1.48017 578.67863 DYNA INTERN> 80.79913 112.66287 0.00000 50.38178 43.86021 DYNA EXTERN> -181.97080 -1172.96109 0.00000 -153.07323 0.00000 DYNA PRESS> 0.00000 -385.78575 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 -985.33741 248.86913 -1234.20654 301.41190 DYNA PROP> 20.38661 -982.61351 255.54636 2.72390 52.25292 DYNA INTERN> 79.38313 110.62811 0.00000 44.51469 26.92520 DYNA EXTERN> -152.94935 -1191.66699 0.00000 -151.04133 0.00000 DYNA PRESS> 0.00000 -34.83528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.33741 248.86913 -1234.20654 301.41190 DYNA PROP> 20.38661 -980.29488 255.54636 5.04253 52.25292 DYNA INTERN> 79.38313 110.62811 0.00000 44.51469 26.92520 DYNA EXTERN> -152.94935 -1191.66699 0.00000 -151.04133 0.00000 DYNA PRESS> 0.00000 -34.83528 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 -984.74169 233.75828 -1218.49997 283.11075 DYNA PROP> 21.07358 -982.71945 241.00494 2.02224 -57.24858 DYNA INTERN> 74.28794 117.88587 0.00000 48.75977 31.65902 DYNA EXTERN> -168.67670 -1165.91819 0.00000 -156.49768 0.00000 DYNA PRESS> 0.00000 38.16572 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 -984.51953 233.97376 -1218.49329 283.37173 DYNA PROP> 21.45180 -982.81432 241.41663 1.70521 435.56442 DYNA INTERN> 84.77481 117.31881 0.00000 43.00062 42.65233 DYNA EXTERN> -168.57766 -1179.78748 0.00000 -157.87473 0.00000 DYNA PRESS> 0.00000 -290.37628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.51953 233.97376 -1218.49329 283.37173 DYNA PROP> 21.45180 -984.33089 241.41663 0.18864 435.56442 DYNA INTERN> 84.77481 117.31881 0.00000 43.00062 42.65233 DYNA EXTERN> -168.57766 -1179.78748 0.00000 -157.87473 0.00000 DYNA PRESS> 0.00000 -290.37628 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 -984.79025 252.12828 -1236.91853 305.35914 DYNA PROP> 21.02064 -982.69685 259.04789 2.09340 166.36540 DYNA INTERN> 68.18264 102.72884 0.00000 42.54274 34.26481 DYNA EXTERN> -153.02719 -1175.18448 0.00000 -156.42589 0.00000 DYNA PRESS> 0.00000 -110.91026 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 -984.90139 244.37181 -1229.27319 295.96507 DYNA PROP> 21.28467 -982.65926 251.30482 2.24213 175.82814 DYNA INTERN> 86.95871 108.76878 0.00000 40.05050 36.08523 DYNA EXTERN> -173.66777 -1169.99571 0.00000 -157.47294 0.00000 DYNA PRESS> 0.00000 -117.21876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90139 244.37181 -1229.27319 295.96507 DYNA PROP> 21.28467 -983.03825 251.30482 1.86314 175.82814 DYNA INTERN> 86.95871 108.76878 0.00000 40.05050 36.08523 DYNA EXTERN> -173.66777 -1169.99571 0.00000 -157.47294 0.00000 DYNA PRESS> 0.00000 -117.21876 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 -984.88876 238.23143 -1223.12019 288.52830 DYNA PROP> 21.36249 -982.63515 245.31410 2.25362 -13.83687 DYNA INTERN> 80.27137 111.38309 0.00000 43.26639 38.07804 DYNA EXTERN> -160.41456 -1180.95969 0.00000 -154.74482 0.00000 DYNA PRESS> 0.00000 9.22458 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 -985.61771 256.41892 -1242.03663 310.55565 DYNA PROP> 20.63004 -982.59400 262.89569 3.02371 545.70670 DYNA INTERN> 76.68397 118.66576 0.00000 42.10368 29.91661 DYNA EXTERN> -179.60180 -1175.65244 0.00000 -154.15240 0.00000 DYNA PRESS> 0.00000 -363.80447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.61771 256.41892 -1242.03663 310.55565 DYNA PROP> 20.63004 -982.71647 262.89569 2.90124 545.70670 DYNA INTERN> 76.68397 118.66576 0.00000 42.10368 29.91661 DYNA EXTERN> -179.60180 -1175.65244 0.00000 -154.15240 0.00000 DYNA PRESS> 0.00000 -363.80447 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 -985.72944 247.70749 -1233.43693 300.00500 DYNA PROP> 20.42455 -982.54552 254.07387 3.18393 529.10330 DYNA INTERN> 80.58735 117.38312 0.00000 40.11029 26.06372 DYNA EXTERN> -156.62420 -1188.69318 0.00000 -152.26402 0.00000 DYNA PRESS> 0.00000 -352.73553 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 -985.41903 257.47052 -1242.88955 311.82926 DYNA PROP> 20.13571 -982.58472 263.95871 2.83431 167.53382 DYNA INTERN> 71.77872 99.60178 0.00000 44.83942 28.02927 DYNA EXTERN> -151.60652 -1180.27184 0.00000 -155.26038 0.00000 DYNA PRESS> 0.00000 -111.68922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.98307 243.50572 -1228.48879 294.91613 AVER PROP> 20.97404 -982.65909 250.47631 2.32398 245.16904 AVER INTERN> 77.32087 115.89648 0.00000 42.54745 34.98889 AVER EXTERN> -163.74079 -1180.55358 0.00000 -154.94811 0.00000 AVER PRESS> 0.00000 -163.44603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 118.00000 0.34978 8.62347 8.83583 10.44411 FLUC PROP> 0.59895 0.05359 8.43057 0.38073 253.07943 FLUC INTERN> 5.63531 8.05222 0.00000 4.50542 4.44272 FLUC EXTERN> 8.11856 7.36360 0.00000 2.42211 0.00000 FLUC PRESS> 0.00000 168.71962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.12461068E-05 3.12461068E-05 E AT STEP 0 : -982.67473 -982.67473 CORR. COEFFICIENT : 0.16832321 0.16832321 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.41903 257.47052 -1242.88955 311.82926 DYNA PROP> 20.13571 -984.22688 263.95871 1.19215 167.53382 DYNA INTERN> 71.77872 99.60178 0.00000 44.83942 28.02927 DYNA EXTERN> -151.60652 -1180.27184 0.00000 -155.26038 0.00000 DYNA PRESS> 0.00000 -111.68922 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 -984.68388 238.82282 -1223.50670 289.24454 DYNA PROP> 21.86021 -982.63591 246.09963 2.04797 335.91934 DYNA INTERN> 91.38224 113.31430 0.00000 44.20197 32.48754 DYNA EXTERN> -156.98146 -1192.04835 0.00000 -155.86295 0.00000 DYNA PRESS> 0.00000 -223.94623 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 -984.82478 249.18256 -1234.00734 301.79151 DYNA PROP> 21.11717 -982.53919 256.09615 2.28559 -64.98581 DYNA INTERN> 73.87052 117.77155 0.00000 36.05593 34.87214 DYNA EXTERN> -158.65120 -1180.19254 0.00000 -157.73374 0.00000 DYNA PRESS> 0.00000 43.32387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.82478 249.18256 -1234.00734 301.79151 DYNA PROP> 21.11717 -983.52693 256.09615 1.29785 -64.98581 DYNA INTERN> 73.87052 117.77155 0.00000 36.05593 34.87214 DYNA EXTERN> -158.65120 -1180.19254 0.00000 -157.73374 0.00000 DYNA PRESS> 0.00000 43.32387 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 -984.95569 248.41537 -1233.37106 300.86234 DYNA PROP> 21.03458 -982.49216 255.03289 2.46353 -81.05609 DYNA INTERN> 76.32453 112.11406 0.00000 41.35994 34.40821 DYNA EXTERN> -161.75912 -1179.86089 0.00000 -155.95778 0.00000 DYNA PRESS> 0.00000 54.03740 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 -985.11143 255.31358 -1240.42501 309.21694 DYNA PROP> 20.79304 -982.51698 261.81561 2.59445 -121.55057 DYNA INTERN> 74.27214 111.06307 0.00000 47.72137 31.26013 DYNA EXTERN> -167.89475 -1185.09964 0.00000 -151.74734 0.00000 DYNA PRESS> 0.00000 81.03371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.11143 255.31358 -1240.42501 309.21694 DYNA PROP> 20.79304 -982.54842 261.81561 2.56301 -121.55057 DYNA INTERN> 74.27214 111.06307 0.00000 47.72137 31.26013 DYNA EXTERN> -167.89475 -1185.09964 0.00000 -151.74734 0.00000 DYNA PRESS> 0.00000 81.03371 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 -984.41267 238.38336 -1222.79603 288.71231 DYNA PROP> 22.01786 -982.49924 245.65963 1.91343 18.01335 DYNA INTERN> 88.01209 122.83552 0.00000 34.65927 34.09815 DYNA EXTERN> -167.04209 -1183.03229 0.00000 -152.32668 0.00000 DYNA PRESS> 0.00000 -12.00890 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 -984.57962 241.61105 -1226.19067 292.62145 DYNA PROP> 21.57464 -982.48281 248.64885 2.09681 179.64010 DYNA INTERN> 79.86034 118.18367 0.00000 37.05851 41.22623 DYNA EXTERN> -165.83731 -1184.47566 0.00000 -152.20644 0.00000 DYNA PRESS> 0.00000 -119.76007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.57962 241.61105 -1226.19067 292.62145 DYNA PROP> 21.57464 -980.75836 248.64885 3.82126 179.64010 DYNA INTERN> 79.86034 118.18367 0.00000 37.05851 41.22623 DYNA EXTERN> -165.83731 -1184.47566 0.00000 -152.20644 0.00000 DYNA PRESS> 0.00000 -119.76007 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 -984.99443 243.21713 -1228.21156 294.56661 DYNA PROP> 20.63203 -982.46523 249.86836 2.52920 273.27028 DYNA INTERN> 81.41128 104.60816 0.00000 37.41533 44.61472 DYNA EXTERN> -159.65070 -1184.40050 0.00000 -152.20984 0.00000 DYNA PRESS> 0.00000 -182.18018 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 -984.90202 243.20051 -1228.10253 294.54648 DYNA PROP> 21.29252 -982.61986 250.17675 2.28216 258.72358 DYNA INTERN> 77.14007 111.61642 0.00000 42.84178 33.02482 DYNA EXTERN> -151.74868 -1185.70210 0.00000 -155.27484 0.00000 DYNA PRESS> 0.00000 -172.48239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90202 243.20051 -1228.10253 294.54648 DYNA PROP> 21.29252 -983.61885 250.17675 1.28317 258.72358 DYNA INTERN> 77.14007 111.61642 0.00000 42.84178 33.02482 DYNA EXTERN> -151.74868 -1185.70210 0.00000 -155.27484 0.00000 DYNA PRESS> 0.00000 -172.48239 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 -985.14585 246.87801 -1232.02386 299.00040 DYNA PROP> 20.79089 -982.57772 253.65618 2.56813 675.02241 DYNA INTERN> 81.29015 110.62012 0.00000 40.02614 38.47306 DYNA EXTERN> -174.09922 -1171.04126 0.00000 -157.29283 0.00000 DYNA PRESS> 0.00000 -450.01494 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 -985.26687 246.48603 -1231.75290 298.52566 DYNA PROP> 20.63433 -982.56060 253.14159 2.70627 1188.24144 DYNA INTERN> 77.59361 124.02832 0.00000 34.59931 40.47061 DYNA EXTERN> -171.31307 -1176.14088 0.00000 -160.99079 0.00000 DYNA PRESS> 0.00000 -792.16096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.84324 244.19661 -1229.03985 295.75289 AVER PROP> 21.03429 -982.54360 251.09604 2.29964 261.40561 AVER INTERN> 78.22881 112.56116 0.00000 41.81662 37.02510 AVER EXTERN> -162.23995 -1181.61118 0.00000 -154.82040 0.00000 AVER PRESS> 0.00000 -174.27041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 120.00000 0.40958 8.58767 8.83519 10.40075 FLUC PROP> 0.69118 0.07549 8.34238 0.44104 249.15996 FLUC INTERN> 5.98096 7.92558 0.00000 4.72080 4.55755 FLUC EXTERN> 7.06061 6.31054 0.00000 2.43291 0.00000 FLUC PRESS> 0.00000 166.10664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.91235199E-05 -1.91235199E-05 E AT STEP 0 : -982.53403 -982.53403 CORR. COEFFICIENT : -7.31329948E-02 -7.31329948E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.26687 246.48603 -1231.75290 298.52566 DYNA PROP> 20.63433 -984.19945 253.14159 1.06742 1188.24144 DYNA INTERN> 77.59361 124.02832 0.00000 34.59931 40.47061 DYNA EXTERN> -171.31307 -1176.14088 0.00000 -160.99079 0.00000 DYNA PRESS> 0.00000 -792.16096 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 -984.54535 245.85745 -1230.40280 297.76437 DYNA PROP> 21.84673 -982.51284 253.26625 2.03251 176.82039 DYNA INTERN> 82.55658 114.78139 0.00000 36.85692 33.74637 DYNA EXTERN> -155.12670 -1186.14123 0.00000 -157.07614 0.00000 DYNA PRESS> 0.00000 -117.88026 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 -985.29093 254.13513 -1239.42606 307.78968 DYNA PROP> 20.51814 -982.39143 260.66108 2.89950 84.27677 DYNA INTERN> 71.81799 108.39464 0.00000 43.61436 35.87296 DYNA EXTERN> -152.05154 -1190.66693 0.00000 -156.40754 0.00000 DYNA PRESS> 0.00000 -56.18452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.29093 254.13513 -1239.42606 307.78968 DYNA PROP> 20.51814 -981.89926 260.66108 3.39168 84.27677 DYNA INTERN> 71.81799 108.39464 0.00000 43.61436 35.87296 DYNA EXTERN> -152.05154 -1190.66693 0.00000 -156.40754 0.00000 DYNA PRESS> 0.00000 -56.18452 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 -985.52857 258.46443 -1243.99300 313.03302 DYNA PROP> 20.94601 -982.48589 265.01268 3.04268 17.32817 DYNA INTERN> 82.01675 104.86985 0.00000 42.76272 33.43082 DYNA EXTERN> -170.20646 -1180.24146 0.00000 -156.62522 0.00000 DYNA PRESS> 0.00000 -11.55212 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 -985.14865 237.91506 -1223.06370 288.14513 DYNA PROP> 21.08723 -982.52336 244.97606 2.62528 88.03215 DYNA INTERN> 77.85998 112.73477 0.00000 48.18348 31.97653 DYNA EXTERN> -161.98669 -1176.68387 0.00000 -155.14792 0.00000 DYNA PRESS> 0.00000 -58.68810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.14865 237.91506 -1223.06370 288.14513 DYNA PROP> 21.08723 -985.03385 244.97606 0.11479 88.03215 DYNA INTERN> 77.85998 112.73477 0.00000 48.18348 31.97653 DYNA EXTERN> -161.98669 -1176.68387 0.00000 -155.14792 0.00000 DYNA PRESS> 0.00000 -58.68810 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 -984.77550 233.62197 -1218.39747 282.94566 DYNA PROP> 21.90241 -982.57444 240.99848 2.20107 -85.41935 DYNA INTERN> 81.24691 111.51150 0.00000 40.32860 25.56821 DYNA EXTERN> -144.74226 -1177.56333 0.00000 -154.74710 0.00000 DYNA PRESS> 0.00000 56.94624 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 -984.60032 240.01215 -1224.61247 290.68498 DYNA PROP> 22.32532 -982.50324 247.67721 2.09708 87.78843 DYNA INTERN> 90.68641 102.71236 0.00000 40.59335 37.87389 DYNA EXTERN> -158.13122 -1184.09511 0.00000 -154.25217 0.00000 DYNA PRESS> 0.00000 -58.52562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.60032 240.01215 -1224.61247 290.68498 DYNA PROP> 22.32532 -979.26126 247.67721 5.33906 87.78843 DYNA INTERN> 90.68641 102.71236 0.00000 40.59335 37.87389 DYNA EXTERN> -158.13122 -1184.09511 0.00000 -154.25217 0.00000 DYNA PRESS> 0.00000 -58.52562 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 -984.97614 239.89047 -1224.86661 290.53761 DYNA PROP> 22.05783 -982.55469 247.30905 2.42145 -274.21033 DYNA INTERN> 83.67778 106.89234 0.00000 40.58387 28.93657 DYNA EXTERN> -151.45822 -1185.29405 0.00000 -148.20491 0.00000 DYNA PRESS> 0.00000 182.80688 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 -984.21558 239.07563 -1223.29121 289.55073 DYNA PROP> 22.84811 -982.63026 247.10568 1.58532 540.78752 DYNA INTERN> 87.70532 117.94150 0.00000 34.72800 42.14241 DYNA EXTERN> -173.79999 -1182.50446 0.00000 -149.50399 0.00000 DYNA PRESS> 0.00000 -360.52502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.21558 239.07563 -1223.29121 289.55073 DYNA PROP> 22.84811 -984.33006 247.10568 -0.11448 540.78752 DYNA INTERN> 87.70532 117.94150 0.00000 34.72800 42.14241 DYNA EXTERN> -173.79999 -1182.50446 0.00000 -149.50399 0.00000 DYNA PRESS> 0.00000 -360.52502 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 -984.83797 239.97906 -1224.81703 290.64490 DYNA PROP> 21.32594 -982.52475 247.07730 2.31323 -49.61941 DYNA INTERN> 78.00758 125.72800 0.00000 41.92806 29.94276 DYNA EXTERN> -164.74806 -1183.22588 0.00000 -152.44950 0.00000 DYNA PRESS> 0.00000 33.07961 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 -984.93947 241.59468 -1226.53416 292.60162 DYNA PROP> 20.78280 -982.50886 248.66732 2.43061 256.60027 DYNA INTERN> 68.05368 113.09446 0.00000 41.27259 36.46684 DYNA EXTERN> -147.66653 -1184.57630 0.00000 -153.17889 0.00000 DYNA PRESS> 0.00000 -171.06684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.91385 243.94416 -1228.85801 295.44714 AVER PROP> 21.57815 -982.50932 251.15707 2.40453 240.54976 AVER INTERN> 82.08400 112.10835 0.00000 38.65432 34.87538 AVER EXTERN> -159.84125 -1182.36094 0.00000 -154.37788 0.00000 AVER PRESS> 0.00000 -160.36650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 122.00000 0.38015 8.37288 8.60808 10.14061 FLUC PROP> 0.63302 0.05172 8.14804 0.41098 283.78634 FLUC INTERN> 6.38416 6.33798 0.00000 4.29864 4.48661 FLUC EXTERN> 7.33062 6.39091 0.00000 3.21264 0.00000 FLUC PRESS> 0.00000 189.19089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.16705196E-05 -3.16705196E-05 E AT STEP 0 : -982.49347 -982.49347 CORR. COEFFICIENT : -0.17678149 -0.17678149 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.93947 241.59468 -1226.53416 292.60162 DYNA PROP> 20.78280 -982.29301 248.66732 2.64646 256.60027 DYNA INTERN> 68.05368 113.09446 0.00000 41.27259 36.46684 DYNA EXTERN> -147.66653 -1184.57630 0.00000 -153.17889 0.00000 DYNA PRESS> 0.00000 -171.06684 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 -984.25866 233.53495 -1217.79360 282.84027 DYNA PROP> 22.82013 -982.66300 241.31451 1.59566 58.51852 DYNA INTERN> 85.10365 123.85507 0.00000 38.64993 32.81267 DYNA EXTERN> -161.25364 -1183.54459 0.00000 -153.41669 0.00000 DYNA PRESS> 0.00000 -39.01235 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 -984.43274 238.54691 -1222.97965 288.91039 DYNA PROP> 22.23415 -982.54414 246.07423 1.88860 354.35341 DYNA INTERN> 85.46887 110.87403 0.00000 39.05866 38.74793 DYNA EXTERN> -158.08068 -1184.51234 0.00000 -154.53612 0.00000 DYNA PRESS> 0.00000 -236.23561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.43274 238.54691 -1222.97965 288.91039 DYNA PROP> 22.23415 -978.88725 246.07423 5.54550 354.35341 DYNA INTERN> 85.46887 110.87403 0.00000 39.05866 38.74793 DYNA EXTERN> -158.08068 -1184.51234 0.00000 -154.53612 0.00000 DYNA PRESS> 0.00000 -236.23561 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 -984.76859 245.43187 -1230.20046 297.24894 DYNA PROP> 21.52659 -982.47691 252.71783 2.29168 309.51020 DYNA INTERN> 78.43977 104.78882 0.00000 44.43685 33.13834 DYNA EXTERN> -169.57266 -1168.35931 0.00000 -153.07228 0.00000 DYNA PRESS> 0.00000 -206.34013 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 -984.77786 235.27199 -1220.04985 284.94404 DYNA PROP> 21.56626 -982.39321 242.36881 2.38465 241.96755 DYNA INTERN> 71.41820 109.67250 0.00000 41.18709 46.79433 DYNA EXTERN> -159.61625 -1177.43307 0.00000 -152.07265 0.00000 DYNA PRESS> 0.00000 -161.31170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.77786 235.27199 -1220.04985 284.94404 DYNA PROP> 21.56626 -983.91574 242.36881 0.86212 241.96755 DYNA INTERN> 71.41820 109.67250 0.00000 41.18709 46.79433 DYNA EXTERN> -159.61625 -1177.43307 0.00000 -152.07265 0.00000 DYNA PRESS> 0.00000 -161.31170 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 -984.98465 260.46770 -1245.45235 315.45923 DYNA PROP> 20.92737 -982.45161 267.36906 2.53304 577.93991 DYNA INTERN> 76.82297 102.87867 0.00000 37.70236 28.33488 DYNA EXTERN> -159.90004 -1178.49190 0.00000 -152.79930 0.00000 DYNA PRESS> 0.00000 -385.29327 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 -984.58912 243.45447 -1228.04359 294.85406 DYNA PROP> 21.65138 -982.58088 250.59210 2.00824 711.20572 DYNA INTERN> 85.43984 99.18718 0.00000 48.13451 32.77569 DYNA EXTERN> -163.21419 -1176.52891 0.00000 -153.83771 0.00000 DYNA PRESS> 0.00000 -474.13715 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> 61600 123.20000 -984.58912 243.45447 -1228.04359 294.85406 DYNA PROP> 21.65138 -982.20276 250.59210 2.38637 711.20572 DYNA INTERN> 85.43984 99.18718 0.00000 48.13451 32.77569 DYNA EXTERN> -163.21419 -1176.52891 0.00000 -153.83771 0.00000 DYNA PRESS> 0.00000 -474.13715 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 -984.68830 235.13337 -1219.82167 284.77616 DYNA PROP> 21.11475 -982.41687 242.09734 2.27143 -167.48415 DYNA INTERN> 71.88780 116.16198 0.00000 40.30244 31.14435 DYNA EXTERN> -146.24530 -1178.34827 0.00000 -154.72467 0.00000 DYNA PRESS> 0.00000 111.65610 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 -985.65000 257.48349 -1243.13349 311.84497 DYNA PROP> 18.89365 -982.43125 263.66666 3.21875 398.07379 DYNA INTERN> 64.39861 113.43769 0.00000 35.72805 32.64135 DYNA EXTERN> -155.06718 -1178.80015 0.00000 -155.47186 0.00000 DYNA PRESS> 0.00000 -265.38253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61800 123.60000 -985.65000 257.48349 -1243.13349 311.84497 DYNA PROP> 18.89365 -983.20535 263.66666 2.44465 398.07379 DYNA INTERN> 64.39861 113.43769 0.00000 35.72805 32.64135 DYNA EXTERN> -155.06718 -1178.80015 0.00000 -155.47186 0.00000 DYNA PRESS> 0.00000 -265.38253 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 -984.64835 238.35906 -1223.00741 288.68287 DYNA PROP> 21.53899 -982.51170 245.52973 2.13665 324.12226 DYNA INTERN> 81.94256 103.49090 0.00000 51.16561 35.50270 DYNA EXTERN> -153.45313 -1185.34070 0.00000 -156.31536 0.00000 DYNA PRESS> 0.00000 -216.08151 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 -984.65656 248.82527 -1233.48184 301.35878 DYNA PROP> 20.90389 -982.42020 255.91782 2.23636 -127.90417 DYNA INTERN> 74.28684 118.51573 0.00000 42.27081 31.59136 DYNA EXTERN> -158.67843 -1186.43033 0.00000 -155.03780 0.00000 DYNA PRESS> 0.00000 85.26945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.84312 242.13534 -1226.97846 293.25643 AVER PROP> 21.18617 -982.50862 249.14107 2.33451 250.69919 AVER INTERN> 78.06996 111.99367 0.00000 41.40877 34.16210 AVER EXTERN> -158.48181 -1180.00212 0.00000 -154.12904 0.00000 AVER PRESS> 0.00000 -167.13279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 124.00000 0.37106 8.01045 8.23426 9.70167 FLUC PROP> 0.65060 0.06516 7.79480 0.40221 244.62420 FLUC INTERN> 6.11556 6.78806 0.00000 5.20565 4.19892 FLUC EXTERN> 6.71012 5.75851 0.00000 1.80133 0.00000 FLUC PRESS> 0.00000 163.08280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.90850955E-05 4.90850955E-05 E AT STEP 0 : -982.53319 -982.53319 CORR. COEFFICIENT : 0.21746178 0.21746178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.65656 248.82527 -1233.48184 301.35878 DYNA PROP> 20.90389 -983.91374 255.91782 0.74282 -127.90417 DYNA INTERN> 74.28684 118.51573 0.00000 42.27081 31.59136 DYNA EXTERN> -158.67843 -1186.43033 0.00000 -155.03780 0.00000 DYNA PRESS> 0.00000 85.26945 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 -984.27761 241.50446 -1225.78207 292.49235 DYNA PROP> 21.48219 -982.40283 248.74658 1.87478 275.28938 DYNA INTERN> 81.54233 113.88343 0.00000 50.92051 25.64876 DYNA EXTERN> -164.40247 -1174.00115 0.00000 -159.37348 0.00000 DYNA PRESS> 0.00000 -183.52625 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 -985.44633 249.20604 -1234.65236 301.81993 DYNA PROP> 19.62097 -982.41294 255.10273 3.03338 550.79877 DYNA INTERN> 67.12106 119.32689 0.00000 39.37337 28.68098 DYNA EXTERN> -156.65775 -1173.06778 0.00000 -159.42913 0.00000 DYNA PRESS> 0.00000 -367.19918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44633 249.20604 -1234.65236 301.81993 DYNA PROP> 19.62097 -983.84162 255.10273 1.60471 550.79877 DYNA INTERN> 67.12106 119.32689 0.00000 39.37337 28.68098 DYNA EXTERN> -156.65775 -1173.06778 0.00000 -159.42913 0.00000 DYNA PRESS> 0.00000 -367.19918 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 -985.10289 253.26558 -1238.36847 306.73655 DYNA PROP> 19.69761 -982.53913 259.38883 2.56376 245.12338 DYNA INTERN> 79.18643 118.33195 0.00000 35.75079 41.09521 DYNA EXTERN> -180.67484 -1172.23291 0.00000 -159.82509 0.00000 DYNA PRESS> 0.00000 -163.41559 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 -984.24033 229.79620 -1214.03653 278.31217 DYNA PROP> 21.10353 -982.56571 236.58025 1.67462 383.97584 DYNA INTERN> 87.23339 116.23688 0.00000 46.56807 34.89105 DYNA EXTERN> -168.90959 -1172.20621 0.00000 -157.85012 0.00000 DYNA PRESS> 0.00000 -255.98389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.24033 229.79620 -1214.03653 278.31217 DYNA PROP> 21.10353 -983.64847 236.58025 0.59187 383.97584 DYNA INTERN> 87.23339 116.23688 0.00000 46.56807 34.89105 DYNA EXTERN> -168.90959 -1172.20621 0.00000 -157.85012 0.00000 DYNA PRESS> 0.00000 -255.98389 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 -984.19299 241.18009 -1225.37308 292.09950 DYNA PROP> 20.91129 -982.51472 248.26334 1.67827 517.93454 DYNA INTERN> 81.99960 112.32081 0.00000 42.00374 36.50865 DYNA EXTERN> -163.19216 -1176.67675 0.00000 -158.33697 0.00000 DYNA PRESS> 0.00000 -345.28969 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 -984.75409 249.57263 -1234.32672 302.26393 DYNA PROP> 20.42459 -982.48666 255.92425 2.26743 275.97810 DYNA INTERN> 84.19937 100.49363 0.00000 36.47200 34.16170 DYNA EXTERN> -159.91060 -1174.09984 0.00000 -155.64298 0.00000 DYNA PRESS> 0.00000 -183.98540 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> 62600 125.20000 -984.75409 249.57263 -1234.32672 302.26393 DYNA PROP> 20.42459 -982.91630 255.92425 1.83779 275.97810 DYNA INTERN> 84.19937 100.49363 0.00000 36.47200 34.16170 DYNA EXTERN> -159.91060 -1174.09984 0.00000 -155.64298 0.00000 DYNA PRESS> 0.00000 -183.98540 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 -984.77734 233.45734 -1218.23468 282.74627 DYNA PROP> 20.58989 -982.37433 240.00784 2.40302 344.19753 DYNA INTERN> 78.69961 121.53820 0.00000 40.38040 31.32029 DYNA EXTERN> -156.38443 -1181.28364 0.00000 -152.50511 0.00000 DYNA PRESS> 0.00000 -229.46502 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 -984.47903 243.69977 -1228.17880 295.15115 DYNA PROP> 21.20241 -982.43624 250.63255 2.04279 155.95618 DYNA INTERN> 77.99563 115.84359 0.00000 41.37813 32.36692 DYNA EXTERN> -167.64900 -1176.01747 0.00000 -152.09658 0.00000 DYNA PRESS> 0.00000 -103.97079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.47903 243.69977 -1228.17880 295.15115 DYNA PROP> 21.20241 -984.36838 250.63255 0.11064 155.95618 DYNA INTERN> 77.99563 115.84359 0.00000 41.37813 32.36692 DYNA EXTERN> -167.64900 -1176.01747 0.00000 -152.09658 0.00000 DYNA PRESS> 0.00000 -103.97079 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 -984.72392 246.65260 -1231.37652 298.72740 DYNA PROP> 20.66403 -982.46703 253.43915 2.25688 37.19238 DYNA INTERN> 78.68012 119.30540 0.00000 37.81535 31.62197 DYNA EXTERN> -166.54905 -1180.30446 0.00000 -151.94586 0.00000 DYNA PRESS> 0.00000 -24.79492 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 -985.13982 243.95271 -1229.09253 295.45750 DYNA PROP> 19.93821 -982.44285 250.44867 2.69697 342.02061 DYNA INTERN> 64.98050 108.96397 0.00000 52.07793 39.37078 DYNA EXTERN> -163.97889 -1177.09054 0.00000 -153.41628 0.00000 DYNA PRESS> 0.00000 -228.01374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.68441 243.17384 -1227.85825 294.51418 AVER PROP> 20.54243 -982.46934 249.81735 2.21507 244.02295 AVER INTERN> 76.06957 114.76416 0.00000 42.07355 34.31303 AVER EXTERN> -162.35425 -1176.84550 0.00000 -155.87881 0.00000 AVER PRESS> 0.00000 -162.68197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 126.00000 0.38204 8.16410 8.42019 9.88775 FLUC PROP> 0.68583 0.07206 7.91786 0.41763 250.84860 FLUC INTERN> 6.26291 6.85654 0.00000 4.14934 3.93930 FLUC EXTERN> 6.93708 6.98496 0.00000 3.03416 0.00000 FLUC PRESS> 0.00000 167.23240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.93881019E-05 7.93881019E-05 E AT STEP 0 : -982.50908 -982.50908 CORR. COEFFICIENT : 0.31801062 0.31801062 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.13982 243.95271 -1229.09253 295.45750 DYNA PROP> 19.93821 -983.98349 250.44867 1.15633 342.02061 DYNA INTERN> 64.98050 108.96397 0.00000 52.07793 39.37078 DYNA EXTERN> -163.97889 -1177.09054 0.00000 -153.41628 0.00000 DYNA PRESS> 0.00000 -228.01374 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 -984.40348 251.08849 -1235.49196 304.09982 DYNA PROP> 21.13052 -982.54769 257.99695 1.85579 65.69584 DYNA INTERN> 73.26917 107.58934 0.00000 43.05034 35.67044 DYNA EXTERN> -150.53159 -1189.85678 0.00000 -154.68289 0.00000 DYNA PRESS> 0.00000 -43.79722 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 -984.31696 238.03555 -1222.35251 288.29106 DYNA PROP> 21.41967 -982.46279 245.11658 1.85417 389.88007 DYNA INTERN> 86.35763 121.88329 0.00000 40.24010 32.35418 DYNA EXTERN> -158.36660 -1189.16148 0.00000 -155.65963 0.00000 DYNA PRESS> 0.00000 -259.92004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.31696 238.03555 -1222.35251 288.29106 DYNA PROP> 21.41967 -981.64908 245.11658 2.66788 389.88007 DYNA INTERN> 86.35763 121.88329 0.00000 40.24010 32.35418 DYNA EXTERN> -158.36660 -1189.16148 0.00000 -155.65963 0.00000 DYNA PRESS> 0.00000 -259.92004 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 -985.08021 260.28509 -1245.36530 315.23806 DYNA PROP> 19.84494 -982.39851 266.63331 2.68170 32.22561 DYNA INTERN> 66.85885 121.45650 0.00000 35.59808 36.29756 DYNA EXTERN> -162.03148 -1184.72778 0.00000 -158.81701 0.00000 DYNA PRESS> 0.00000 -21.48374 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 -984.49770 242.43984 -1226.93754 293.62522 DYNA PROP> 21.26941 -982.52218 249.49624 1.97552 419.73146 DYNA INTERN> 71.50445 124.69733 0.00000 41.22407 35.37570 DYNA EXTERN> -173.45134 -1168.14846 0.00000 -158.13930 0.00000 DYNA PRESS> 0.00000 -279.82098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.49770 242.43984 -1226.93754 293.62522 DYNA PROP> 21.26941 -983.31785 249.49624 1.17986 419.73146 DYNA INTERN> 71.50445 124.69733 0.00000 41.22407 35.37570 DYNA EXTERN> -173.45134 -1168.14846 0.00000 -158.13930 0.00000 DYNA PRESS> 0.00000 -279.82098 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 -985.16282 241.59469 -1226.75751 292.60163 DYNA PROP> 20.18454 -982.61087 247.96422 2.55195 819.81203 DYNA INTERN> 80.98739 109.93238 0.00000 50.56143 34.22630 DYNA EXTERN> -153.06804 -1193.61104 0.00000 -155.78592 0.00000 DYNA PRESS> 0.00000 -546.54135 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 -984.64260 245.05654 -1229.69914 296.79437 DYNA PROP> 20.79041 -982.50731 251.81783 2.13529 390.20581 DYNA INTERN> 75.85793 113.41071 0.00000 41.24108 42.45712 DYNA EXTERN> -176.33477 -1170.02046 0.00000 -156.31074 0.00000 DYNA PRESS> 0.00000 -260.13721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.64260 245.05654 -1229.69914 296.79437 DYNA PROP> 20.79041 -982.46904 251.81783 2.17355 390.20581 DYNA INTERN> 75.85793 113.41071 0.00000 41.24108 42.45712 DYNA EXTERN> -176.33477 -1170.02046 0.00000 -156.31074 0.00000 DYNA PRESS> 0.00000 -260.13721 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 -984.67070 250.67410 -1235.34480 303.59794 DYNA PROP> 20.82963 -982.53059 257.43379 2.14011 198.15052 DYNA INTERN> 70.99434 110.30678 0.00000 37.01488 41.73674 DYNA EXTERN> -163.74747 -1172.98442 0.00000 -158.66565 0.00000 DYNA PRESS> 0.00000 -132.10035 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 -985.02253 251.17291 -1236.19544 304.20206 DYNA PROP> 20.27397 -982.53443 257.75113 2.48810 -9.46327 DYNA INTERN> 75.12923 125.40875 0.00000 39.48037 27.53163 DYNA EXTERN> -158.28407 -1186.22474 0.00000 -159.23659 0.00000 DYNA PRESS> 0.00000 6.30885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02253 251.17291 -1236.19544 304.20206 DYNA PROP> 20.27397 -980.29927 257.75113 4.72326 -9.46327 DYNA INTERN> 75.12923 125.40875 0.00000 39.48037 27.53163 DYNA EXTERN> -158.28407 -1186.22474 0.00000 -159.23659 0.00000 DYNA PRESS> 0.00000 6.30885 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 -985.05605 252.47243 -1237.52847 305.77594 DYNA PROP> 20.32194 -982.51406 258.95796 2.54199 343.39301 DYNA INTERN> 75.69733 108.99022 0.00000 37.73707 30.09877 DYNA EXTERN> -164.69262 -1167.10659 0.00000 -158.25265 0.00000 DYNA PRESS> 0.00000 -228.92867 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 -984.69156 261.55034 -1246.24190 316.77045 DYNA PROP> 21.21040 -982.46318 268.36255 2.22838 319.28208 DYNA INTERN> 80.94114 108.49538 0.00000 45.36156 32.98072 DYNA EXTERN> -173.92391 -1186.29788 0.00000 -153.79891 0.00000 DYNA PRESS> 0.00000 -212.85472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.74794 245.12964 -1229.87758 296.88291 AVER PROP> 20.67443 -982.50396 251.86147 2.24397 267.00814 AVER INTERN> 78.23852 114.97452 0.00000 41.72896 35.34040 AVER EXTERN> -163.29874 -1180.03770 0.00000 -156.82355 0.00000 AVER PRESS> 0.00000 -178.00542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 128.00000 0.35561 8.10664 8.32411 9.81816 FLUC PROP> 0.60280 0.06247 7.89859 0.38597 251.86030 FLUC INTERN> 5.93412 7.02015 0.00000 4.46724 3.80631 FLUC EXTERN> 7.00037 6.90602 0.00000 1.67899 0.00000 FLUC PRESS> 0.00000 167.90687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.46288806E-05 -8.46288806E-05 E AT STEP 0 : -982.46160 -982.46160 CORR. COEFFICIENT : -0.39109622 -0.39109622 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.69156 261.55034 -1246.24190 316.77045 DYNA PROP> 21.21040 -982.57402 268.36255 2.11754 319.28208 DYNA INTERN> 80.94114 108.49538 0.00000 45.36156 32.98072 DYNA EXTERN> -173.92391 -1186.29788 0.00000 -153.79891 0.00000 DYNA PRESS> 0.00000 -212.85472 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 -985.50248 260.60708 -1246.10956 315.62804 DYNA PROP> 19.65760 -982.41090 266.49295 3.09158 605.15459 DYNA INTERN> 78.08327 109.64750 0.00000 51.55504 32.76839 DYNA EXTERN> -172.23458 -1193.73816 0.00000 -152.19103 0.00000 DYNA PRESS> 0.00000 -403.43639 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 -984.09313 233.07876 -1217.17189 282.28777 DYNA PROP> 21.60730 -982.43482 240.38912 1.65831 -20.54090 DYNA INTERN> 79.78486 117.85680 0.00000 48.27466 33.05447 DYNA EXTERN> -155.72556 -1194.48041 0.00000 -145.93669 0.00000 DYNA PRESS> 0.00000 13.69393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.09313 233.07876 -1217.17189 282.28777 DYNA PROP> 21.60730 -981.42071 240.38912 2.67242 -20.54090 DYNA INTERN> 79.78486 117.85680 0.00000 48.27466 33.05447 DYNA EXTERN> -155.72556 -1194.48041 0.00000 -145.93669 0.00000 DYNA PRESS> 0.00000 13.69393 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 -985.01236 254.02002 -1239.03238 307.65027 DYNA PROP> 20.04166 -982.35825 260.13548 2.65412 605.65743 DYNA INTERN> 82.30699 109.01776 0.00000 36.99927 38.24293 DYNA EXTERN> -172.35542 -1185.59819 0.00000 -147.64574 0.00000 DYNA PRESS> 0.00000 -403.77162 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 -984.97203 243.81851 -1228.79055 295.29496 DYNA PROP> 20.05180 -982.48748 250.01460 2.48455 480.87540 DYNA INTERN> 75.72883 109.33570 0.00000 43.47248 37.12308 DYNA EXTERN> -160.19075 -1182.12237 0.00000 -152.13751 0.00000 DYNA PRESS> 0.00000 -320.58360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64400 128.80000 -984.97203 243.81851 -1228.79055 295.29496 DYNA PROP> 20.05180 -982.82987 250.01460 2.14216 480.87540 DYNA INTERN> 75.72883 109.33570 0.00000 43.47248 37.12308 DYNA EXTERN> -160.19075 -1182.12237 0.00000 -152.13751 0.00000 DYNA PRESS> 0.00000 -320.58360 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 -984.90652 249.19354 -1234.10006 301.80480 DYNA PROP> 20.43958 -982.56652 255.55901 2.34000 331.36112 DYNA INTERN> 76.08989 110.51156 0.00000 47.92851 33.06667 DYNA EXTERN> -170.31602 -1174.16039 0.00000 -157.22029 0.00000 DYNA PRESS> 0.00000 -220.90741 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 -984.70421 254.70433 -1239.40855 308.47906 DYNA PROP> 20.34504 -982.49387 261.34741 2.21035 364.55369 DYNA INTERN> 76.00639 112.76091 0.00000 44.38784 31.49076 DYNA EXTERN> -172.91678 -1176.00797 0.00000 -155.12969 0.00000 DYNA PRESS> 0.00000 -243.03580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.70421 254.70433 -1239.40855 308.47906 DYNA PROP> 20.34504 -982.66101 261.34741 2.04321 364.55369 DYNA INTERN> 76.00639 112.76091 0.00000 44.38784 31.49076 DYNA EXTERN> -172.91678 -1176.00797 0.00000 -155.12969 0.00000 DYNA PRESS> 0.00000 -243.03580 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 -984.95325 242.72288 -1227.67613 293.96801 DYNA PROP> 20.40654 -982.64300 249.42904 2.31025 569.64088 DYNA INTERN> 79.08971 112.35711 0.00000 48.34424 38.22671 DYNA EXTERN> -172.19274 -1176.69396 0.00000 -156.80720 0.00000 DYNA PRESS> 0.00000 -379.76059 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 -985.13864 249.40356 -1234.54219 302.05915 DYNA PROP> 20.44150 -982.52830 255.91020 2.61034 646.21885 DYNA INTERN> 80.95408 113.39886 0.00000 34.89311 29.02599 DYNA EXTERN> -172.70008 -1162.38796 0.00000 -157.72619 0.00000 DYNA PRESS> 0.00000 -430.81256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.13864 249.40356 -1234.54219 302.05915 DYNA PROP> 20.44150 -981.78126 255.91020 3.35738 646.21885 DYNA INTERN> 80.95408 113.39886 0.00000 34.89311 29.02599 DYNA EXTERN> -172.70008 -1162.38796 0.00000 -157.72619 0.00000 DYNA PRESS> 0.00000 -430.81256 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 -985.30211 250.03408 -1235.33620 302.82280 DYNA PROP> 20.29338 -982.42780 256.48925 2.87431 215.89368 DYNA INTERN> 75.24673 117.04420 0.00000 36.51631 32.11117 DYNA EXTERN> -151.05558 -1190.18071 0.00000 -155.01831 0.00000 DYNA PRESS> 0.00000 -143.92912 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 -984.97736 250.70365 -1235.68101 303.63373 DYNA PROP> 20.26220 -982.34935 257.15178 2.62801 -48.44400 DYNA INTERN> 68.16034 117.75340 0.00000 43.20529 42.19848 DYNA EXTERN> -162.08049 -1193.03039 0.00000 -151.88764 0.00000 DYNA PRESS> 0.00000 32.29600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.71678 245.75755 -1230.47433 297.64339 AVER PROP> 20.65391 -982.48646 252.44821 2.23031 239.91964 AVER INTERN> 76.94912 114.77068 0.00000 43.08500 35.46626 AVER EXTERN> -164.77108 -1182.86846 0.00000 -153.10586 0.00000 AVER PRESS> 0.00000 -159.94643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 130.00000 0.36052 8.79400 8.99855 10.65064 FLUC PROP> 0.58620 0.09332 8.61564 0.38209 262.56430 FLUC INTERN> 5.73585 7.28333 0.00000 4.38057 4.25738 FLUC EXTERN> 6.22708 8.28267 0.00000 3.69975 0.00000 FLUC PRESS> 0.00000 175.04287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38320263E-04 -1.38320263E-04 E AT STEP 0 : -982.41723 -982.41723 CORR. COEFFICIENT : -0.42788516 -0.42788516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.97736 250.70365 -1235.68101 303.63373 DYNA PROP> 20.26220 -983.35119 257.15178 1.62617 -48.44400 DYNA INTERN> 68.16034 117.75340 0.00000 43.20529 42.19848 DYNA EXTERN> -162.08049 -1193.03039 0.00000 -151.88764 0.00000 DYNA PRESS> 0.00000 32.29600 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 -984.39412 241.75923 -1226.15335 292.80091 DYNA PROP> 20.89835 -982.41056 248.73064 1.98356 78.61036 DYNA INTERN> 79.35928 117.02496 0.00000 45.29412 33.95683 DYNA EXTERN> -168.09516 -1180.96637 0.00000 -152.72701 0.00000 DYNA PRESS> 0.00000 -52.40690 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 -985.23376 255.11434 -1240.34809 308.97563 DYNA PROP> 19.80943 -982.38339 261.42226 2.85037 200.52440 DYNA INTERN> 66.14851 115.45139 0.00000 39.27982 40.74945 DYNA EXTERN> -161.58194 -1185.26516 0.00000 -155.13016 0.00000 DYNA PRESS> 0.00000 -133.68293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.23376 255.11434 -1240.34809 308.97563 DYNA PROP> 19.80943 -983.00309 261.42226 2.23067 200.52440 DYNA INTERN> 66.14851 115.45139 0.00000 39.27982 40.74945 DYNA EXTERN> -161.58194 -1185.26516 0.00000 -155.13016 0.00000 DYNA PRESS> 0.00000 -133.68293 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 -984.70905 249.09021 -1233.79926 301.67965 DYNA PROP> 20.63553 -982.36660 255.84206 2.34246 194.60632 DYNA INTERN> 78.59159 101.00935 0.00000 40.92320 34.11251 DYNA EXTERN> -155.30311 -1181.14818 0.00000 -151.98463 0.00000 DYNA PRESS> 0.00000 -129.73754 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 -983.98613 234.87215 -1218.85828 284.45979 DYNA PROP> 22.14405 -982.51288 242.44116 1.47325 659.30587 DYNA INTERN> 83.87426 116.98157 0.00000 42.77590 34.05790 DYNA EXTERN> -160.90098 -1182.82316 0.00000 -152.82377 0.00000 DYNA PRESS> 0.00000 -439.53725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.98613 234.87215 -1218.85828 284.45979 DYNA PROP> 22.14405 -981.08105 242.44116 2.90508 659.30587 DYNA INTERN> 83.87426 116.98157 0.00000 42.77590 34.05790 DYNA EXTERN> -160.90098 -1182.82316 0.00000 -152.82377 0.00000 DYNA PRESS> 0.00000 -439.53725 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 -984.65942 247.36029 -1232.01970 299.58450 DYNA PROP> 21.26513 -982.45202 254.44016 2.20740 522.69474 DYNA INTERN> 79.09736 109.09754 0.00000 52.32736 30.21805 DYNA EXTERN> -166.67745 -1183.91863 0.00000 -152.16393 0.00000 DYNA PRESS> 0.00000 -348.46316 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 -984.10615 228.72877 -1212.83492 277.01938 DYNA PROP> 21.93897 -982.33008 236.19554 1.77607 215.75000 DYNA INTERN> 81.60401 113.72844 0.00000 58.13464 36.61404 DYNA EXTERN> -162.57931 -1188.47633 0.00000 -151.86041 0.00000 DYNA PRESS> 0.00000 -143.83333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.10615 228.72877 -1212.83492 277.01938 DYNA PROP> 21.93897 -981.37417 236.19554 2.73198 215.75000 DYNA INTERN> 81.60401 113.72844 0.00000 58.13464 36.61404 DYNA EXTERN> -162.57931 -1188.47633 0.00000 -151.86041 0.00000 DYNA PRESS> 0.00000 -143.83333 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 -984.95763 254.96354 -1239.92117 308.79299 DYNA PROP> 20.57926 -982.30665 261.51504 2.65099 236.36182 DYNA INTERN> 85.22383 99.88201 0.00000 42.44355 27.03319 DYNA EXTERN> -163.06453 -1177.98046 0.00000 -153.45876 0.00000 DYNA PRESS> 0.00000 -157.57455 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 -984.70250 241.99024 -1226.69274 293.08069 DYNA PROP> 20.76195 -982.46153 248.90091 2.24097 342.08193 DYNA INTERN> 77.96816 111.01916 0.00000 50.71794 30.12832 DYNA EXTERN> -162.26385 -1176.16893 0.00000 -158.09354 0.00000 DYNA PRESS> 0.00000 -228.05462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.70250 241.99024 -1226.69274 293.08069 DYNA PROP> 20.76195 -980.61357 248.90091 4.08893 342.08193 DYNA INTERN> 77.96816 111.01916 0.00000 50.71794 30.12832 DYNA EXTERN> -162.26385 -1176.16893 0.00000 -158.09354 0.00000 DYNA PRESS> 0.00000 -228.05462 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 -985.08939 260.43249 -1245.52188 315.41658 DYNA PROP> 20.10555 -982.29707 266.82848 2.79231 623.66899 DYNA INTERN> 78.06607 107.86832 0.00000 36.30946 31.52195 DYNA EXTERN> -167.42020 -1174.34740 0.00000 -157.52008 0.00000 DYNA PRESS> 0.00000 -415.77933 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 -984.90623 257.17401 -1242.08024 311.47015 DYNA PROP> 20.12585 -982.28543 263.68387 2.62080 183.56271 DYNA INTERN> 61.29889 114.67246 0.00000 50.59242 38.90658 DYNA EXTERN> -169.59212 -1183.67769 0.00000 -154.28078 0.00000 DYNA PRESS> 0.00000 -122.37514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.67350 243.53116 -1228.20465 294.94694 AVER PROP> 21.00454 -982.38974 250.38013 2.28375 256.01332 AVER INTERN> 77.25171 114.18011 0.00000 44.27640 35.51811 AVER EXTERN> -163.07983 -1182.39520 0.00000 -153.95595 0.00000 AVER PRESS> 0.00000 -170.67555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 132.00000 0.34391 8.60428 8.79425 10.42086 FLUC PROP> 0.59672 0.06298 8.42331 0.37325 233.68576 FLUC INTERN> 5.82741 7.56739 0.00000 5.08066 4.31163 FLUC EXTERN> 6.49403 6.27669 0.00000 2.18062 0.00000 FLUC PRESS> 0.00000 155.79051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.13024232E-05 7.13024232E-05 E AT STEP 0 : -982.42543 -982.42543 CORR. COEFFICIENT : 0.32682127 0.32682127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90623 257.17401 -1242.08024 311.47015 DYNA PROP> 20.12585 -980.84683 263.68387 4.05940 183.56271 DYNA INTERN> 61.29889 114.67246 0.00000 50.59242 38.90658 DYNA EXTERN> -169.59212 -1183.67769 0.00000 -154.28078 0.00000 DYNA PRESS> 0.00000 -122.37514 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 -984.66133 243.13809 -1227.79942 294.47089 DYNA PROP> 21.05755 -982.34262 249.80754 2.31871 9.25394 DYNA INTERN> 87.84422 102.65003 0.00000 54.61679 33.52842 DYNA EXTERN> -171.70049 -1178.64358 0.00000 -156.09481 0.00000 DYNA PRESS> 0.00000 -6.16929 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 -984.71141 243.34192 -1228.05333 294.71775 DYNA PROP> 20.29321 -982.35275 250.01896 2.35866 78.72868 DYNA INTERN> 69.42068 106.80946 0.00000 54.98648 38.77222 DYNA EXTERN> -170.64216 -1173.98269 0.00000 -153.41734 0.00000 DYNA PRESS> 0.00000 -52.48579 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> 66200 132.40000 -984.71141 243.34192 -1228.05333 294.71775 DYNA PROP> 20.29321 -981.98513 250.01896 2.72628 78.72868 DYNA INTERN> 69.42068 106.80946 0.00000 54.98648 38.77222 DYNA EXTERN> -170.64216 -1173.98269 0.00000 -153.41734 0.00000 DYNA PRESS> 0.00000 -52.48579 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 -984.58300 248.13865 -1232.72164 300.52719 DYNA PROP> 21.04705 -982.41594 254.85431 2.16705 -25.04558 DYNA INTERN> 71.66735 106.20534 0.00000 44.67598 38.35163 DYNA EXTERN> -159.52028 -1178.31405 0.00000 -155.78761 0.00000 DYNA PRESS> 0.00000 16.69705 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 -984.76563 243.65662 -1228.42225 295.09889 DYNA PROP> 20.32830 -982.37595 250.09358 2.38968 108.94332 DYNA INTERN> 74.14833 119.43003 0.00000 40.37323 30.92722 DYNA EXTERN> -164.37964 -1171.36393 0.00000 -157.55749 0.00000 DYNA PRESS> 0.00000 -72.62888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.76563 243.65662 -1228.42225 295.09889 DYNA PROP> 20.32830 -983.48410 250.09358 1.28152 108.94332 DYNA INTERN> 74.14833 119.43003 0.00000 40.37323 30.92722 DYNA EXTERN> -164.37964 -1171.36393 0.00000 -157.55749 0.00000 DYNA PRESS> 0.00000 -72.62888 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 -985.32269 255.44869 -1240.77138 309.38057 DYNA PROP> 20.06265 -982.31335 261.49480 3.00934 600.14741 DYNA INTERN> 83.85986 110.43618 0.00000 43.77273 30.03883 DYNA EXTERN> -170.03952 -1180.25444 0.00000 -158.58502 0.00000 DYNA PRESS> 0.00000 -400.09827 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 -985.10350 252.39932 -1237.50282 305.68740 DYNA PROP> 19.97471 -982.37678 258.61476 2.72672 414.76799 DYNA INTERN> 69.04085 96.54118 0.00000 44.23616 34.82601 DYNA EXTERN> -147.10890 -1179.94657 0.00000 -155.09156 0.00000 DYNA PRESS> 0.00000 -276.51199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.10350 252.39932 -1237.50282 305.68740 DYNA PROP> 19.97471 -984.52425 258.61476 0.57925 414.76799 DYNA INTERN> 69.04085 96.54118 0.00000 44.23616 34.82601 DYNA EXTERN> -147.10890 -1179.94657 0.00000 -155.09156 0.00000 DYNA PRESS> 0.00000 -276.51199 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 -984.54495 233.20844 -1217.75339 282.44483 DYNA PROP> 21.28625 -982.52233 240.11142 2.02262 283.88825 DYNA INTERN> 82.17800 115.62796 0.00000 39.89828 41.95266 DYNA EXTERN> -161.36646 -1181.69007 0.00000 -154.35377 0.00000 DYNA PRESS> 0.00000 -189.25883 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 -984.90463 251.15265 -1236.05728 304.17753 DYNA PROP> 21.37002 -982.34836 257.84368 2.55627 483.64291 DYNA INTERN> 81.74129 99.44632 0.00000 53.95524 32.70462 DYNA EXTERN> -165.66065 -1184.03844 0.00000 -154.20566 0.00000 DYNA PRESS> 0.00000 -322.42860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.90463 251.15265 -1236.05728 304.17753 DYNA PROP> 21.37002 -982.22122 257.84368 2.68341 483.64291 DYNA INTERN> 81.74129 99.44632 0.00000 53.95524 32.70462 DYNA EXTERN> -165.66065 -1184.03844 0.00000 -154.20566 0.00000 DYNA PRESS> 0.00000 -322.42860 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 -984.00870 238.85099 -1222.85969 289.27867 DYNA PROP> 21.89402 -982.32331 246.36712 1.68539 -77.11195 DYNA INTERN> 73.62456 119.22742 0.00000 44.17602 39.55551 DYNA EXTERN> -154.78527 -1191.74003 0.00000 -152.91790 0.00000 DYNA PRESS> 0.00000 51.40796 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 -984.14393 225.14594 -1209.28987 272.68012 DYNA PROP> 22.11264 -982.34033 232.58736 1.80360 134.63541 DYNA INTERN> 83.03542 120.67212 0.00000 45.88378 36.53872 DYNA EXTERN> -161.35226 -1180.20933 0.00000 -153.85832 0.00000 DYNA PRESS> 0.00000 -89.75694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.62323 243.50278 -1228.12602 294.91258 AVER PROP> 20.85064 -982.36510 250.28272 2.25814 244.04979 AVER INTERN> 78.24413 111.92336 0.00000 45.01886 35.79497 AVER EXTERN> -163.10469 -1180.80481 0.00000 -155.19784 0.00000 AVER PRESS> 0.00000 -162.69986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 134.00000 0.35108 7.79152 8.02025 9.43651 FLUC PROP> 0.60225 0.06135 7.58431 0.38069 243.98246 FLUC INTERN> 6.02880 6.98205 0.00000 4.88965 4.34855 FLUC EXTERN> 7.24542 7.26929 0.00000 1.80700 0.00000 FLUC PRESS> 0.00000 162.65497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69039548E-05 1.69039548E-05 E AT STEP 0 : -982.37356 -982.37356 CORR. COEFFICIENT : 7.95379228E-02 7.95379228E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.14393 225.14594 -1209.28987 272.68012 DYNA PROP> 22.11264 -983.59865 232.58736 0.54529 134.63541 DYNA INTERN> 83.03542 120.67212 0.00000 45.88378 36.53872 DYNA EXTERN> -161.35226 -1180.20933 0.00000 -153.85832 0.00000 DYNA PRESS> 0.00000 -89.75694 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 -984.41313 243.76144 -1228.17457 295.22584 DYNA PROP> 21.34445 -982.31149 250.92526 2.10165 549.41158 DYNA INTERN> 81.09373 101.59159 0.00000 46.01907 37.04859 DYNA EXTERN> -162.26380 -1180.45688 0.00000 -151.20689 0.00000 DYNA PRESS> 0.00000 -366.27439 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 -984.02618 239.78304 -1223.80922 290.40750 DYNA PROP> 22.09847 -982.30314 247.25465 1.72305 271.07452 DYNA INTERN> 78.97461 112.61845 0.00000 43.34072 40.36108 DYNA EXTERN> -157.13749 -1193.65862 0.00000 -148.30797 0.00000 DYNA PRESS> 0.00000 -180.71635 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> 67200 134.40000 -984.02618 239.78304 -1223.80922 290.40750 DYNA PROP> 22.09847 -981.38387 247.25465 2.64231 271.07452 DYNA INTERN> 78.97461 112.61845 0.00000 43.34072 40.36108 DYNA EXTERN> -157.13749 -1193.65862 0.00000 -148.30797 0.00000 DYNA PRESS> 0.00000 -180.71635 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 -984.13475 236.94707 -1221.08182 286.97278 DYNA PROP> 21.33026 -982.24363 244.07927 1.89112 387.29288 DYNA INTERN> 90.20536 112.51064 0.00000 53.79875 34.34660 DYNA EXTERN> -179.04791 -1185.08102 0.00000 -147.81423 0.00000 DYNA PRESS> 0.00000 -258.19525 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 -984.83217 244.94114 -1229.77331 296.65461 DYNA PROP> 21.26535 -982.35992 251.78558 2.47225 633.15424 DYNA INTERN> 81.86671 116.89743 0.00000 37.82858 37.90225 DYNA EXTERN> -166.78952 -1186.13207 0.00000 -151.34669 0.00000 DYNA PRESS> 0.00000 -422.10283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.83217 244.94114 -1229.77331 296.65461 DYNA PROP> 21.26535 -982.71959 251.78558 2.11258 633.15424 DYNA INTERN> 81.86671 116.89743 0.00000 37.82858 37.90225 DYNA EXTERN> -166.78952 -1186.13207 0.00000 -151.34669 0.00000 DYNA PRESS> 0.00000 -422.10283 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 -984.93546 241.82160 -1226.75706 292.87645 DYNA PROP> 20.76250 -982.31484 248.65953 2.62062 292.20388 DYNA INTERN> 77.78838 114.00295 0.00000 36.30113 39.62574 DYNA EXTERN> -166.24071 -1173.35796 0.00000 -154.87658 0.00000 DYNA PRESS> 0.00000 -194.80259 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 -984.46166 248.32636 -1232.78802 300.75454 DYNA PROP> 21.76549 -982.32885 255.65639 2.13281 22.61482 DYNA INTERN> 80.67274 105.55128 0.00000 41.61221 38.68531 DYNA EXTERN> -156.76723 -1188.60632 0.00000 -153.93601 0.00000 DYNA PRESS> 0.00000 -15.07655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67600 135.20000 -984.46166 248.32636 -1232.78802 300.75454 DYNA PROP> 21.76549 -984.03025 255.65639 0.43140 22.61482 DYNA INTERN> 80.67274 105.55128 0.00000 41.61221 38.68531 DYNA EXTERN> -156.76723 -1188.60632 0.00000 -153.93601 0.00000 DYNA PRESS> 0.00000 -15.07655 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 -985.03850 248.87123 -1233.90973 301.41444 DYNA PROP> 20.50394 -982.26255 255.55549 2.77595 461.74585 DYNA INTERN> 77.17391 111.88404 0.00000 45.14366 37.44919 DYNA EXTERN> -169.49147 -1181.63299 0.00000 -154.43607 0.00000 DYNA PRESS> 0.00000 -307.83057 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 -985.07554 249.86139 -1234.93693 302.61365 DYNA PROP> 20.69848 -982.33914 256.62645 2.73640 -329.50454 DYNA INTERN> 70.01219 112.08878 0.00000 43.18843 39.20393 DYNA EXTERN> -161.16845 -1189.31966 0.00000 -148.94215 0.00000 DYNA PRESS> 0.00000 219.66969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.07554 249.86139 -1234.93693 302.61365 DYNA PROP> 20.69848 -984.06902 256.62645 1.00652 -329.50454 DYNA INTERN> 70.01219 112.08878 0.00000 43.18843 39.20393 DYNA EXTERN> -161.16845 -1189.31966 0.00000 -148.94215 0.00000 DYNA PRESS> 0.00000 219.66969 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 -984.96523 258.05568 -1243.02092 312.53797 DYNA PROP> 20.63396 -982.35112 264.94158 2.61411 281.40778 DYNA INTERN> 80.92321 107.72937 0.00000 39.42284 35.93254 DYNA EXTERN> -165.66521 -1190.69425 0.00000 -150.66942 0.00000 DYNA PRESS> 0.00000 -187.60519 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 -984.33620 240.74860 -1225.08480 291.57691 DYNA PROP> 21.67593 -982.39235 248.19600 1.94385 697.91656 DYNA INTERN> 84.74644 111.76060 0.00000 41.90220 34.29427 DYNA EXTERN> -157.33622 -1185.71068 0.00000 -154.74141 0.00000 DYNA PRESS> 0.00000 -465.27771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.65193 242.51112 -1227.16305 293.71155 AVER PROP> 21.19263 -982.30664 249.54575 2.34528 249.38068 AVER INTERN> 79.70309 111.05490 0.00000 43.47166 36.65046 AVER EXTERN> -162.11347 -1184.51317 0.00000 -151.41651 0.00000 AVER PRESS> 0.00000 -166.25379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 136.00000 0.34791 8.46014 8.68586 10.24629 FLUC PROP> 0.54927 0.06538 8.24896 0.36892 264.60970 FLUC INTERN> 5.79052 7.25228 0.00000 5.08281 4.03572 FLUC EXTERN> 7.24031 7.36005 0.00000 2.45861 0.00000 FLUC PRESS> 0.00000 176.40647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05981141E-04 -1.05981141E-04 E AT STEP 0 : -982.25360 -982.25360 CORR. COEFFICIENT : -0.46797475 -0.46797475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.33620 240.74860 -1225.08480 291.57691 DYNA PROP> 21.67593 -982.75412 248.19600 1.58208 697.91656 DYNA INTERN> 84.74644 111.76060 0.00000 41.90220 34.29427 DYNA EXTERN> -157.33622 -1185.71068 0.00000 -154.74141 0.00000 DYNA PRESS> 0.00000 -465.27771 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 -984.79103 243.48997 -1228.28100 294.89706 DYNA PROP> 21.47887 -982.33302 250.46665 2.45801 607.63695 DYNA INTERN> 91.76695 105.99980 0.00000 39.94373 32.94702 DYNA EXTERN> -166.13037 -1177.86545 0.00000 -154.94267 0.00000 DYNA PRESS> 0.00000 -405.09130 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 -984.94511 244.67256 -1229.61767 296.32932 DYNA PROP> 21.07790 -982.33954 251.44782 2.60557 1.21636 DYNA INTERN> 74.91603 112.06367 0.00000 45.08544 36.96214 DYNA EXTERN> -165.43568 -1175.65949 0.00000 -157.54979 0.00000 DYNA PRESS> 0.00000 -0.81091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.94511 244.67256 -1229.61767 296.32932 DYNA PROP> 21.07790 -980.35228 251.44782 4.59283 1.21636 DYNA INTERN> 74.91603 112.06367 0.00000 45.08544 36.96214 DYNA EXTERN> -165.43568 -1175.65949 0.00000 -157.54979 0.00000 DYNA PRESS> 0.00000 -0.81091 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 -985.06500 247.12069 -1232.18568 299.29431 DYNA PROP> 20.39219 -982.32507 253.59200 2.73992 194.52389 DYNA INTERN> 75.15193 101.89444 0.00000 48.41536 37.61848 DYNA EXTERN> -167.95973 -1171.74528 0.00000 -155.56088 0.00000 DYNA PRESS> 0.00000 -129.68259 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 -984.60941 243.27494 -1227.88436 294.63663 DYNA PROP> 21.42802 -982.30807 250.52452 2.30134 -285.78576 DYNA INTERN> 78.58379 110.56722 0.00000 37.92675 34.84047 DYNA EXTERN> -156.58081 -1183.87578 0.00000 -149.34599 0.00000 DYNA PRESS> 0.00000 190.52384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.60941 243.27494 -1227.88436 294.63663 DYNA PROP> 21.42802 -981.37675 250.52452 3.23266 -285.78576 DYNA INTERN> 78.58379 110.56722 0.00000 37.92675 34.84047 DYNA EXTERN> -156.58081 -1183.87578 0.00000 -149.34599 0.00000 DYNA PRESS> 0.00000 190.52384 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 -984.75906 246.72999 -1231.48905 298.82113 DYNA PROP> 20.62520 -982.21907 253.56225 2.53998 194.99753 DYNA INTERN> 75.62171 109.19513 0.00000 47.09674 31.74858 DYNA EXTERN> -151.12614 -1197.93929 0.00000 -146.08577 0.00000 DYNA PRESS> 0.00000 -129.99835 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 -984.30726 229.97546 -1214.28272 278.52928 DYNA PROP> 21.13443 -982.27191 237.37287 2.03536 242.13528 DYNA INTERN> 81.02782 105.67736 0.00000 45.09827 41.16454 DYNA EXTERN> -154.29634 -1186.25219 0.00000 -146.70217 0.00000 DYNA PRESS> 0.00000 -161.42352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.30726 229.97546 -1214.28272 278.52928 DYNA PROP> 21.13443 -983.00739 237.37287 1.29987 242.13528 DYNA INTERN> 81.02782 105.67736 0.00000 45.09827 41.16454 DYNA EXTERN> -154.29634 -1186.25219 0.00000 -146.70217 0.00000 DYNA PRESS> 0.00000 -161.42352 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 -984.28712 239.12591 -1223.41303 289.61163 DYNA PROP> 21.61404 -982.22418 246.78570 2.06294 237.10895 DYNA INTERN> 72.12281 124.14076 0.00000 44.68792 39.55541 DYNA EXTERN> -163.90925 -1197.01160 0.00000 -142.99908 0.00000 DYNA PRESS> 0.00000 -158.07263 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 -985.41931 264.86663 -1250.28594 320.78688 DYNA PROP> 19.81993 -982.09647 271.34555 3.32284 -159.75662 DYNA INTERN> 68.79509 110.03492 0.00000 46.94243 32.55226 DYNA EXTERN> -172.45179 -1189.26025 0.00000 -146.89859 0.00000 DYNA PRESS> 0.00000 106.50442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.41931 264.86663 -1250.28594 320.78688 DYNA PROP> 19.81993 -984.05788 271.34555 1.36144 -159.75662 DYNA INTERN> 68.79509 110.03492 0.00000 46.94243 32.55226 DYNA EXTERN> -172.45179 -1189.26025 0.00000 -146.89859 0.00000 DYNA PRESS> 0.00000 106.50442 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 -984.30174 234.94946 -1219.25120 284.55342 DYNA PROP> 21.96514 -982.31274 242.58571 1.98900 532.03296 DYNA INTERN> 84.50585 105.49102 0.00000 44.95724 33.96196 DYNA EXTERN> -154.90658 -1183.44885 0.00000 -149.81184 0.00000 DYNA PRESS> 0.00000 -354.68864 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 -984.46120 233.83644 -1218.29764 283.20541 DYNA PROP> 21.07814 -982.31770 241.28309 2.14350 698.54377 DYNA INTERN> 92.49595 119.51985 0.00000 42.10692 38.02652 DYNA EXTERN> -174.52961 -1182.91480 0.00000 -153.00248 0.00000 DYNA PRESS> 0.00000 -465.69585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.67415 243.08543 -1227.75958 294.40711 AVER PROP> 21.24837 -982.28811 250.24101 2.38603 254.50978 AVER INTERN> 79.57836 115.07773 0.00000 42.48578 35.22384 AVER EXTERN> -164.74203 -1184.54445 0.00000 -150.83882 0.00000 AVER PRESS> 0.00000 -169.67319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 138.00000 0.39606 8.10930 8.36997 9.82138 FLUC PROP> 0.64572 0.07905 7.86441 0.42908 272.90224 FLUC INTERN> 6.09918 6.96879 0.00000 3.98642 4.06440 FLUC EXTERN> 6.27788 7.36723 0.00000 4.42671 0.00000 FLUC PRESS> 0.00000 181.93483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58337654E-04 1.58337654E-04 E AT STEP 0 : -982.36736 -982.36736 CORR. COEFFICIENT : 0.57822380 0.57822380 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.46120 233.83644 -1218.29764 283.20541 DYNA PROP> 21.07814 -980.48242 241.28309 3.97878 698.54377 DYNA INTERN> 92.49595 119.51985 0.00000 42.10692 38.02652 DYNA EXTERN> -174.52961 -1182.91480 0.00000 -153.00248 0.00000 DYNA PRESS> 0.00000 -465.69585 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 -984.46067 235.09757 -1219.55824 284.73281 DYNA PROP> 21.61390 -982.18307 242.32954 2.27760 -59.01437 DYNA INTERN> 76.43792 118.79126 0.00000 48.34600 34.51156 DYNA EXTERN> -165.36658 -1179.60343 0.00000 -152.67497 0.00000 DYNA PRESS> 0.00000 39.34291 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 -984.63899 239.15295 -1223.79194 289.64437 DYNA PROP> 20.93362 -982.16898 246.06843 2.47001 -321.19576 DYNA INTERN> 76.63704 115.01507 0.00000 34.48677 36.23560 DYNA EXTERN> -161.84374 -1169.87874 0.00000 -154.44395 0.00000 DYNA PRESS> 0.00000 214.13051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.63899 239.15295 -1223.79194 289.64437 DYNA PROP> 20.93362 -981.08688 246.06843 3.55211 -321.19576 DYNA INTERN> 76.63704 115.01507 0.00000 34.48677 36.23560 DYNA EXTERN> -161.84374 -1169.87874 0.00000 -154.44395 0.00000 DYNA PRESS> 0.00000 214.13051 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 -985.58252 249.76801 -1235.35054 302.50056 DYNA PROP> 19.78499 -982.03007 255.75964 3.55246 -92.98527 DYNA INTERN> 69.84627 115.73860 0.00000 34.96191 36.58476 DYNA EXTERN> -163.41252 -1175.80392 0.00000 -153.26564 0.00000 DYNA PRESS> 0.00000 61.99018 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 -984.10770 247.86764 -1231.97534 300.19896 DYNA PROP> 21.41133 -982.20839 255.38658 1.89931 136.65073 DYNA INTERN> 81.01545 112.52697 0.00000 45.61809 30.07375 DYNA EXTERN> -162.67345 -1188.96783 0.00000 -149.56831 0.00000 DYNA PRESS> 0.00000 -91.10048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.10770 247.86764 -1231.97534 300.19896 DYNA PROP> 21.41133 -984.62170 255.38658 -0.51400 136.65073 DYNA INTERN> 81.01545 112.52697 0.00000 45.61809 30.07375 DYNA EXTERN> -162.67345 -1188.96783 0.00000 -149.56831 0.00000 DYNA PRESS> 0.00000 -91.10048 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 -984.20519 235.74413 -1219.94931 285.51586 DYNA PROP> 21.12584 -982.11194 243.42601 2.09325 601.48015 DYNA INTERN> 83.23882 115.60500 0.00000 44.25730 39.47406 DYNA EXTERN> -174.63699 -1175.46900 0.00000 -152.41851 0.00000 DYNA PRESS> 0.00000 -400.98677 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 -984.42732 249.23092 -1233.65824 301.85007 DYNA PROP> 21.67472 -982.07476 256.77896 2.35255 302.86261 DYNA INTERN> 81.35713 106.99638 0.00000 34.82602 31.82609 DYNA EXTERN> -162.15826 -1173.31964 0.00000 -153.18596 0.00000 DYNA PRESS> 0.00000 -201.90841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69600 139.20000 -984.42732 249.23092 -1233.65824 301.85007 DYNA PROP> 21.67472 -978.74727 256.77896 5.68004 302.86261 DYNA INTERN> 81.35713 106.99638 0.00000 34.82602 31.82609 DYNA EXTERN> -162.15826 -1173.31964 0.00000 -153.18596 0.00000 DYNA PRESS> 0.00000 -201.90841 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 -985.22901 251.88204 -1237.11105 305.06091 DYNA PROP> 20.30275 -982.09589 258.57651 3.13312 413.44947 DYNA INTERN> 72.97697 108.48305 0.00000 40.25884 32.70374 DYNA EXTERN> -160.19224 -1181.49969 0.00000 -149.84173 0.00000 DYNA PRESS> 0.00000 -275.63298 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 -984.60723 241.65104 -1226.25827 292.66988 DYNA PROP> 21.11817 -982.17493 248.73934 2.43230 192.44759 DYNA INTERN> 76.34861 125.11982 0.00000 33.99096 34.59453 DYNA EXTERN> -170.78195 -1175.53594 0.00000 -149.99430 0.00000 DYNA PRESS> 0.00000 -128.29839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.60723 241.65104 -1226.25827 292.66988 DYNA PROP> 21.11817 -982.98302 248.73934 1.62421 192.44759 DYNA INTERN> 76.34861 125.11982 0.00000 33.99096 34.59453 DYNA EXTERN> -170.78195 -1175.53594 0.00000 -149.99430 0.00000 DYNA PRESS> 0.00000 -128.29839 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 -984.99798 244.45049 -1229.44847 296.06037 DYNA PROP> 20.39530 -982.07843 251.01305 2.91956 43.85756 DYNA INTERN> 69.13321 115.60739 0.00000 38.03732 42.93776 DYNA EXTERN> -169.23109 -1174.85767 0.00000 -151.07539 0.00000 DYNA PRESS> 0.00000 -29.23837 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 -984.84242 244.44158 -1229.28400 296.04958 DYNA PROP> 20.75124 -982.22521 251.37434 2.61720 398.78415 DYNA INTERN> 81.94201 106.20451 0.00000 42.32549 37.13960 DYNA EXTERN> -166.40690 -1178.35095 0.00000 -152.13777 0.00000 DYNA PRESS> 0.00000 -265.85610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.56404 242.90177 -1227.46582 294.18468 AVER PROP> 21.24112 -982.16727 250.09320 2.39677 240.08668 AVER INTERN> 79.27651 116.09519 0.00000 40.95333 33.92122 AVER EXTERN> -166.00183 -1179.79619 0.00000 -151.91405 0.00000 AVER PRESS> 0.00000 -160.05779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 140.00000 0.42599 8.23713 8.51820 9.97621 FLUC PROP> 0.66559 0.07146 7.98293 0.46296 261.14677 FLUC INTERN> 6.08381 7.19325 0.00000 4.21223 3.52476 FLUC EXTERN> 7.00215 7.18071 0.00000 1.72560 0.00000 FLUC PRESS> 0.00000 174.09785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.07009414E-05 8.07009414E-05 E AT STEP 0 : -982.20766 -982.20766 CORR. COEFFICIENT : 0.32599747 0.32599747 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.84242 244.44158 -1229.28400 296.04958 DYNA PROP> 20.75124 -983.04909 251.37434 1.79332 398.78415 DYNA INTERN> 81.94201 106.20451 0.00000 42.32549 37.13960 DYNA EXTERN> -166.40690 -1178.35095 0.00000 -152.13777 0.00000 DYNA PRESS> 0.00000 -265.85610 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 -984.42778 237.81855 -1222.24633 288.02825 DYNA PROP> 21.81407 -982.32872 245.24649 2.09906 525.78852 DYNA INTERN> 85.09282 100.44135 0.00000 45.17320 37.27692 DYNA EXTERN> -157.30797 -1178.92818 0.00000 -153.99448 0.00000 DYNA PRESS> 0.00000 -350.52568 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 -984.50092 245.84345 -1230.34437 297.74742 DYNA PROP> 21.51657 -982.25250 253.08358 2.24843 622.64313 DYNA INTERN> 79.30877 111.85955 0.00000 46.04333 39.51374 DYNA EXTERN> -167.03431 -1185.76507 0.00000 -154.27038 0.00000 DYNA PRESS> 0.00000 -415.09542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.50092 245.84345 -1230.34437 297.74742 DYNA PROP> 21.51657 -982.27239 253.08358 2.22853 622.64313 DYNA INTERN> 79.30877 111.85955 0.00000 46.04333 39.51374 DYNA EXTERN> -167.03431 -1185.76507 0.00000 -154.27038 0.00000 DYNA PRESS> 0.00000 -415.09542 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 -984.32856 231.70423 -1216.03280 280.62304 DYNA PROP> 21.55628 -982.27599 239.19283 2.05257 902.05917 DYNA INTERN> 90.67942 108.30149 0.00000 46.59110 32.01597 DYNA EXTERN> -164.16083 -1171.16764 0.00000 -158.29231 0.00000 DYNA PRESS> 0.00000 -601.37278 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 -985.13650 240.30469 -1225.44119 291.03928 DYNA PROP> 20.47977 -982.07468 246.80508 3.06181 -74.84122 DYNA INTERN> 67.29758 118.65124 0.00000 49.24495 37.92059 DYNA EXTERN> -162.10845 -1178.53152 0.00000 -157.91557 0.00000 DYNA PRESS> 0.00000 49.89415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.13650 240.30469 -1225.44119 291.03928 DYNA PROP> 20.47977 -981.43371 246.80508 3.70279 -74.84122 DYNA INTERN> 67.29758 118.65124 0.00000 49.24495 37.92059 DYNA EXTERN> -162.10845 -1178.53152 0.00000 -157.91557 0.00000 DYNA PRESS> 0.00000 49.89415 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 -984.44899 243.92642 -1228.37541 295.42566 DYNA PROP> 21.52584 -982.26635 251.18563 2.18264 422.96886 DYNA INTERN> 83.64597 107.66657 0.00000 43.29131 37.00012 DYNA EXTERN> -166.98762 -1178.59354 0.00000 -154.39822 0.00000 DYNA PRESS> 0.00000 -281.97924 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 -983.98488 251.19274 -1235.17762 304.22608 DYNA PROP> 22.03926 -982.26058 258.69930 1.72431 239.08918 DYNA INTERN> 90.01829 103.30333 0.00000 43.57225 31.20962 DYNA EXTERN> -170.74306 -1176.40306 0.00000 -156.13499 0.00000 DYNA PRESS> 0.00000 -159.39278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.98488 251.19274 -1235.17762 304.22608 DYNA PROP> 22.03926 -982.57273 258.69930 1.41215 239.08918 DYNA INTERN> 90.01829 103.30333 0.00000 43.57225 31.20962 DYNA EXTERN> -170.74306 -1176.40306 0.00000 -156.13499 0.00000 DYNA PRESS> 0.00000 -159.39278 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 -984.19622 233.54835 -1217.74456 282.85650 DYNA PROP> 21.02558 -982.13831 240.77412 2.05791 269.34736 DYNA INTERN> 70.31668 129.43051 0.00000 39.59301 40.04532 DYNA EXTERN> -167.65887 -1173.21968 0.00000 -156.25153 0.00000 DYNA PRESS> 0.00000 -179.56491 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 -984.95907 248.21021 -1233.16928 300.61386 DYNA PROP> 20.45359 -982.10031 254.98664 2.85875 400.66721 DYNA INTERN> 69.72732 128.23374 0.00000 45.90258 34.40673 DYNA EXTERN> -166.85339 -1193.11017 0.00000 -151.47610 0.00000 DYNA PRESS> 0.00000 -267.11148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.95907 248.21021 -1233.16928 300.61386 DYNA PROP> 20.45359 -981.57239 254.98664 3.38668 400.66721 DYNA INTERN> 69.72732 128.23374 0.00000 45.90258 34.40673 DYNA EXTERN> -166.85339 -1193.11017 0.00000 -151.47610 0.00000 DYNA PRESS> 0.00000 -267.11148 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 -984.51014 243.66794 -1228.17808 295.11260 DYNA PROP> 21.62762 -982.18996 250.89238 2.32018 187.16282 DYNA INTERN> 79.90670 118.61776 0.00000 38.65627 36.47595 DYNA EXTERN> -161.47342 -1188.32356 0.00000 -152.03777 0.00000 DYNA PRESS> 0.00000 -124.77521 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 -984.82308 242.96969 -1227.79277 294.26693 DYNA PROP> 20.85807 -982.20599 249.98708 2.61709 -63.92648 DYNA INTERN> 73.86691 118.43096 0.00000 36.08681 35.81278 DYNA EXTERN> -153.04413 -1185.84950 0.00000 -153.09658 0.00000 DYNA PRESS> 0.00000 42.61765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.56254 243.40867 -1227.97122 294.79859 AVER PROP> 21.21763 -982.19172 250.52120 2.37082 263.58903 AVER INTERN> 79.18418 114.57605 0.00000 43.97367 35.23172 AVER EXTERN> -165.12907 -1181.25944 0.00000 -154.54832 0.00000 AVER PRESS> 0.00000 -175.72602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 142.00000 0.41081 8.56932 8.82244 10.37853 FLUC PROP> 0.68964 0.06306 8.32276 0.44699 288.33491 FLUC INTERN> 6.33780 7.91333 0.00000 5.47187 3.94118 FLUC EXTERN> 7.16578 7.04755 0.00000 2.57055 0.00000 FLUC PRESS> 0.00000 192.22327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.79952012E-05 3.79952012E-05 E AT STEP 0 : -982.21074 -982.21074 CORR. COEFFICIENT : 0.17394265 0.17394265 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.82308 242.96969 -1227.79277 294.26693 DYNA PROP> 20.85807 -982.95515 249.98708 1.86793 -63.92648 DYNA INTERN> 73.86691 118.43096 0.00000 36.08681 35.81278 DYNA EXTERN> -153.04413 -1185.84950 0.00000 -153.09658 0.00000 DYNA PRESS> 0.00000 42.61765 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 -984.16114 245.15354 -1229.31469 296.91185 DYNA PROP> 22.18747 -982.21603 252.83758 1.94511 634.13632 DYNA INTERN> 88.99285 111.17607 0.00000 38.20145 35.56512 DYNA EXTERN> -177.24966 -1174.08818 0.00000 -151.91232 0.00000 DYNA PRESS> 0.00000 -422.75754 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 -984.19464 234.92060 -1219.11524 284.51847 DYNA PROP> 22.22776 -982.06635 242.48259 2.12829 696.59416 DYNA INTERN> 91.69462 118.17282 0.00000 47.55488 37.44290 DYNA EXTERN> -175.58541 -1188.47641 0.00000 -149.91863 0.00000 DYNA PRESS> 0.00000 -464.39611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71200 142.40000 -984.19464 234.92060 -1219.11524 284.51847 DYNA PROP> 22.22776 -978.95716 242.48259 5.23748 696.59416 DYNA INTERN> 91.69462 118.17282 0.00000 47.55488 37.44290 DYNA EXTERN> -175.58541 -1188.47641 0.00000 -149.91863 0.00000 DYNA PRESS> 0.00000 -464.39611 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 -984.46972 235.69420 -1220.16391 285.45539 DYNA PROP> 21.21006 -981.99220 242.90669 2.47752 375.24426 DYNA INTERN> 78.49854 125.72505 0.00000 34.25896 41.69865 DYNA EXTERN> -160.57585 -1193.46260 0.00000 -146.30666 0.00000 DYNA PRESS> 0.00000 -250.16284 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 -985.44948 257.04449 -1242.49397 311.31329 DYNA PROP> 20.39341 -981.96982 263.39848 3.47965 367.32218 DYNA INTERN> 76.15710 108.92147 0.00000 38.09681 36.71607 DYNA EXTERN> -168.58769 -1182.88410 0.00000 -150.91363 0.00000 DYNA PRESS> 0.00000 -244.88145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44948 257.04449 -1242.49397 311.31329 DYNA PROP> 20.39341 -983.53794 263.39848 1.91154 367.32218 DYNA INTERN> 76.15710 108.92147 0.00000 38.09681 36.71607 DYNA EXTERN> -168.58769 -1182.88410 0.00000 -150.91363 0.00000 DYNA PRESS> 0.00000 -244.88145 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 -983.83387 231.48089 -1215.31476 280.35255 DYNA PROP> 22.49290 -982.21781 239.43968 1.61606 127.18828 DYNA INTERN> 96.84882 120.77559 0.00000 43.46937 35.07149 DYNA EXTERN> -172.85847 -1187.78289 0.00000 -150.83869 0.00000 DYNA PRESS> 0.00000 -84.79219 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 -984.60691 245.17871 -1229.78562 296.94234 DYNA PROP> 21.35000 -982.01823 252.34295 2.58868 80.95281 DYNA INTERN> 73.13531 118.98663 0.00000 45.45338 36.86809 DYNA EXTERN> -168.43856 -1185.21040 0.00000 -150.58007 0.00000 DYNA PRESS> 0.00000 -53.96854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.60691 245.17871 -1229.78562 296.94234 DYNA PROP> 21.35000 -978.74614 252.34295 5.86077 80.95281 DYNA INTERN> 73.13531 118.98663 0.00000 45.45338 36.86809 DYNA EXTERN> -168.43856 -1185.21040 0.00000 -150.58007 0.00000 DYNA PRESS> 0.00000 -53.96854 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 -984.86554 253.57324 -1238.43878 307.10917 DYNA PROP> 20.52599 -982.06610 260.26015 2.79944 -5.08236 DYNA INTERN> 69.45179 119.13064 0.00000 40.91063 40.79616 DYNA EXTERN> -173.29505 -1181.23946 0.00000 -154.19350 0.00000 DYNA PRESS> 0.00000 3.38824 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 -985.78155 261.17216 -1246.95371 316.31241 DYNA PROP> 19.58867 -981.97965 267.10701 3.80190 752.87398 DYNA INTERN> 75.14633 112.08909 0.00000 36.11842 28.38537 DYNA EXTERN> -167.28981 -1175.11311 0.00000 -156.29000 0.00000 DYNA PRESS> 0.00000 -501.91599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.78155 261.17216 -1246.95371 316.31241 DYNA PROP> 19.58867 -981.47299 267.10701 4.30857 752.87398 DYNA INTERN> 75.14633 112.08909 0.00000 36.11842 28.38537 DYNA EXTERN> -167.28981 -1175.11311 0.00000 -156.29000 0.00000 DYNA PRESS> 0.00000 -501.91599 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 -984.15371 233.22818 -1217.38189 282.46874 DYNA PROP> 22.06617 -982.11469 240.61610 2.03902 394.71261 DYNA INTERN> 87.64942 120.58710 0.00000 34.61681 31.58492 DYNA EXTERN> -160.95467 -1176.82652 0.00000 -154.03897 0.00000 DYNA PRESS> 0.00000 -263.14174 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 -983.78133 227.01623 -1210.79756 274.94527 DYNA PROP> 22.17698 -982.09083 234.83137 1.69050 334.73951 DYNA INTERN> 94.27622 121.10705 0.00000 41.82611 31.31150 DYNA EXTERN> -160.10137 -1185.95349 0.00000 -153.26357 0.00000 DYNA PRESS> 0.00000 -223.15967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.48106 243.93143 -1228.41248 295.43171 AVER PROP> 21.42405 -982.07589 251.14868 2.40517 256.57132 AVER INTERN> 80.52076 114.90955 0.00000 40.48698 36.27519 AVER EXTERN> -166.35536 -1183.11980 0.00000 -151.12981 0.00000 AVER PRESS> 0.00000 -171.04755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 144.00000 0.45036 9.15684 9.45548 11.09009 FLUC PROP> 0.74227 0.06809 8.89882 0.48940 264.41061 FLUC INTERN> 6.71504 7.43255 0.00000 4.88598 4.43209 FLUC EXTERN> 7.12638 6.00826 0.00000 2.25606 0.00000 FLUC PRESS> 0.00000 176.27374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.59023091E-05 5.59023091E-05 E AT STEP 0 : -982.10387 -982.10387 CORR. COEFFICIENT : 0.23699661 0.23699661 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.78133 227.01623 -1210.79756 274.94527 DYNA PROP> 22.17698 -981.56350 234.83137 2.21783 334.73951 DYNA INTERN> 94.27622 121.10705 0.00000 41.82611 31.31150 DYNA EXTERN> -160.10137 -1185.95349 0.00000 -153.26357 0.00000 DYNA PRESS> 0.00000 -223.15967 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 -984.41044 247.27706 -1231.68750 299.48370 DYNA PROP> 21.28187 -982.04790 254.43298 2.36254 381.86596 DYNA INTERN> 80.38228 107.64840 0.00000 53.02093 32.36310 DYNA EXTERN> -164.84424 -1191.91793 0.00000 -148.34005 0.00000 DYNA PRESS> 0.00000 -254.57731 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 -984.68335 247.75122 -1232.43457 300.05797 DYNA PROP> 20.37654 -981.95377 254.47763 2.72957 84.79595 DYNA INTERN> 75.65361 115.01552 0.00000 45.06788 39.98072 DYNA EXTERN> -167.25584 -1193.95145 0.00000 -146.94502 0.00000 DYNA PRESS> 0.00000 -56.53063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.68335 247.75122 -1232.43457 300.05797 DYNA PROP> 20.37654 -980.96486 254.47763 3.71849 84.79595 DYNA INTERN> 75.65361 115.01552 0.00000 45.06788 39.98072 DYNA EXTERN> -167.25584 -1193.95145 0.00000 -146.94502 0.00000 DYNA PRESS> 0.00000 -56.53063 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 -984.69223 250.40157 -1235.09380 303.26787 DYNA PROP> 20.82075 -981.98826 257.16374 2.70397 306.19847 DYNA INTERN> 77.18484 119.14754 0.00000 34.57418 34.62649 DYNA EXTERN> -175.95633 -1174.50488 0.00000 -150.16564 0.00000 DYNA PRESS> 0.00000 -204.13231 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 -984.67636 246.30201 -1230.97837 298.30279 DYNA PROP> 20.53237 -982.07922 253.21422 2.59714 -174.14992 DYNA INTERN> 68.19225 125.42644 0.00000 43.01187 32.28917 DYNA EXTERN> -156.92354 -1191.75141 0.00000 -151.22314 0.00000 DYNA PRESS> 0.00000 116.09995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.67636 246.30201 -1230.97837 298.30279 DYNA PROP> 20.53237 -982.03256 253.21422 2.64380 -174.14992 DYNA INTERN> 68.19225 125.42644 0.00000 43.01187 32.28917 DYNA EXTERN> -156.92354 -1191.75141 0.00000 -151.22314 0.00000 DYNA PRESS> 0.00000 116.09995 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 -984.06951 244.86182 -1228.93132 296.55853 DYNA PROP> 21.77780 -982.12211 252.50988 1.94740 573.51376 DYNA INTERN> 82.24491 119.85799 0.00000 35.89407 31.45242 DYNA EXTERN> -161.64976 -1185.42268 0.00000 -151.30828 0.00000 DYNA PRESS> 0.00000 -382.34251 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 -984.35639 248.12758 -1232.48397 300.51378 DYNA PROP> 21.58163 -982.17609 255.46284 2.18030 350.51603 DYNA INTERN> 77.82595 115.62216 0.00000 37.86205 35.34032 DYNA EXTERN> -169.52577 -1175.93388 0.00000 -153.67481 0.00000 DYNA PRESS> 0.00000 -233.67735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.35639 248.12758 -1232.48397 300.51378 DYNA PROP> 21.58163 -979.93391 255.46284 4.42249 350.51603 DYNA INTERN> 77.82595 115.62216 0.00000 37.86205 35.34032 DYNA EXTERN> -169.52577 -1175.93388 0.00000 -153.67481 0.00000 DYNA PRESS> 0.00000 -233.67735 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 -984.57485 253.27568 -1237.85054 306.74879 DYNA PROP> 20.16655 -981.97149 260.06457 2.60336 664.01688 DYNA INTERN> 80.05834 109.67586 0.00000 32.86575 35.69126 DYNA EXTERN> -173.91981 -1169.67540 0.00000 -152.54653 0.00000 DYNA PRESS> 0.00000 -442.67792 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 -984.35508 259.96355 -1244.31864 314.84864 DYNA PROP> 20.11381 -981.83646 266.67360 2.51862 -739.03417 DYNA INTERN> 66.12709 118.74609 0.00000 34.63734 34.66772 DYNA EXTERN> -155.04578 -1200.43578 0.00000 -143.01531 0.00000 DYNA PRESS> 0.00000 492.68945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.35508 259.96355 -1244.31864 314.84864 DYNA PROP> 20.11381 -983.60545 266.67360 0.74964 -739.03417 DYNA INTERN> 66.12709 118.74609 0.00000 34.63734 34.66772 DYNA EXTERN> -155.04578 -1200.43578 0.00000 -143.01531 0.00000 DYNA PRESS> 0.00000 492.68945 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 -984.37093 249.42127 -1233.79220 302.08061 DYNA PROP> 20.75288 -981.93225 256.44838 2.43868 243.55914 DYNA INTERN> 74.23992 115.41968 0.00000 42.48809 36.82884 DYNA EXTERN> -174.05748 -1178.66454 0.00000 -150.04671 0.00000 DYNA PRESS> 0.00000 -162.37276 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 -984.25995 245.87404 -1230.13399 297.78447 DYNA PROP> 21.31216 -982.02003 252.99573 2.23992 560.90996 DYNA INTERN> 76.62687 114.95290 0.00000 50.40903 39.47781 DYNA EXTERN> -176.72451 -1180.69105 0.00000 -154.18505 0.00000 DYNA PRESS> 0.00000 -373.93998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.36932 245.39426 -1229.76358 297.20339 AVER PROP> 21.22921 -982.01741 252.45082 2.35191 242.15427 AVER INTERN> 80.39970 115.64064 0.00000 40.79107 35.39181 AVER EXTERN> -169.72587 -1182.07146 0.00000 -150.18946 0.00000 AVER PRESS> 0.00000 -161.43618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 146.00000 0.41751 8.77284 9.00188 10.62502 FLUC PROP> 0.66780 0.10632 8.51755 0.43744 247.36500 FLUC INTERN> 5.81351 7.00735 0.00000 4.84316 3.95688 FLUC EXTERN> 6.69960 8.42762 0.00000 2.89401 0.00000 FLUC PRESS> 0.00000 164.91000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64348453E-04 1.64348453E-04 E AT STEP 0 : -982.09966 -982.09966 CORR. COEFFICIENT : 0.44621230 0.44621230 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.25995 245.87404 -1230.13399 297.78447 DYNA PROP> 21.31216 -984.27033 252.99573 -0.01038 560.90996 DYNA INTERN> 76.62687 114.95290 0.00000 50.40903 39.47781 DYNA EXTERN> -176.72451 -1180.69105 0.00000 -154.18505 0.00000 DYNA PRESS> 0.00000 -373.93998 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 -984.46470 241.25552 -1225.72023 292.19086 DYNA PROP> 20.34153 -982.09545 248.01271 2.36925 -14.36577 DYNA INTERN> 72.75982 125.03244 0.00000 43.64835 35.00992 DYNA EXTERN> -166.40803 -1181.24530 0.00000 -154.51742 0.00000 DYNA PRESS> 0.00000 9.57718 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 -984.48562 243.54231 -1228.02793 294.96044 DYNA PROP> 20.79887 -982.13175 250.29242 2.35387 996.50800 DYNA INTERN> 85.49758 111.42869 0.00000 45.07504 38.36267 DYNA EXTERN> -180.76171 -1171.07178 0.00000 -156.55841 0.00000 DYNA PRESS> 0.00000 -664.33867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.48562 243.54231 -1228.02793 294.96044 DYNA PROP> 20.79887 -984.10923 250.29242 0.37639 996.50800 DYNA INTERN> 85.49758 111.42869 0.00000 45.07504 38.36267 DYNA EXTERN> -180.76171 -1171.07178 0.00000 -156.55841 0.00000 DYNA PRESS> 0.00000 -664.33867 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 -984.87525 247.69141 -1232.56666 299.98553 DYNA PROP> 20.38141 -982.06652 254.38791 2.80873 622.33959 DYNA INTERN> 73.50355 120.18015 0.00000 33.39564 40.11340 DYNA EXTERN> -171.44757 -1173.32923 0.00000 -154.98261 0.00000 DYNA PRESS> 0.00000 -414.89306 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 -983.91578 236.45910 -1220.37489 286.38179 DYNA PROP> 21.47771 -982.20531 243.90124 1.71047 401.35882 DYNA INTERN> 79.12452 134.38959 0.00000 45.64159 37.14881 DYNA EXTERN> -177.60007 -1183.07571 0.00000 -156.00362 0.00000 DYNA PRESS> 0.00000 -267.57255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.91578 236.45910 -1220.37489 286.38179 DYNA PROP> 21.47771 -981.61299 243.90124 2.30280 401.35882 DYNA INTERN> 79.12452 134.38959 0.00000 45.64159 37.14881 DYNA EXTERN> -177.60007 -1183.07571 0.00000 -156.00362 0.00000 DYNA PRESS> 0.00000 -267.57255 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 -984.75888 239.74400 -1224.50288 290.36021 DYNA PROP> 20.52616 -982.07440 246.33587 2.68448 450.12590 DYNA INTERN> 73.52637 109.78154 0.00000 53.21870 38.70334 DYNA EXTERN> -163.72183 -1180.13023 0.00000 -155.88077 0.00000 DYNA PRESS> 0.00000 -300.08394 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 -984.59531 241.36693 -1225.96224 292.32579 DYNA PROP> 21.08105 -982.14774 248.32419 2.44757 627.68617 DYNA INTERN> 80.38589 121.91140 0.00000 37.58751 34.47501 DYNA EXTERN> -171.94403 -1172.10725 0.00000 -156.27077 0.00000 DYNA PRESS> 0.00000 -418.45745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.59531 241.36693 -1225.96224 292.32579 DYNA PROP> 21.08105 -983.03962 248.32419 1.55569 627.68617 DYNA INTERN> 80.38589 121.91140 0.00000 37.58751 34.47501 DYNA EXTERN> -171.94403 -1172.10725 0.00000 -156.27077 0.00000 DYNA PRESS> 0.00000 -418.45745 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 -984.31793 240.14041 -1224.45834 290.84032 DYNA PROP> 21.04297 -982.02768 247.12272 2.29025 230.19769 DYNA INTERN> 80.95583 118.48525 0.00000 41.58051 37.26201 DYNA EXTERN> -182.03188 -1168.38555 0.00000 -152.32452 0.00000 DYNA PRESS> 0.00000 -153.46513 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 -983.91414 235.54476 -1219.45890 285.27441 DYNA PROP> 22.47996 -982.02671 243.16979 1.88743 387.63051 DYNA INTERN> 86.18409 118.67124 0.00000 36.08040 28.85017 DYNA EXTERN> -156.49136 -1183.99097 0.00000 -148.76246 0.00000 DYNA PRESS> 0.00000 -258.42034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.91414 235.54476 -1219.45890 285.27441 DYNA PROP> 22.47996 -981.16257 243.16979 2.75157 387.63051 DYNA INTERN> 86.18409 118.67124 0.00000 36.08040 28.85017 DYNA EXTERN> -156.49136 -1183.99097 0.00000 -148.76246 0.00000 DYNA PRESS> 0.00000 -258.42034 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 -984.79225 240.13567 -1224.92792 290.83457 DYNA PROP> 20.83633 -981.94005 247.01706 2.85220 276.78138 DYNA INTERN> 76.05849 118.44430 0.00000 46.63290 40.19448 DYNA EXTERN> -163.48764 -1193.27057 0.00000 -149.49988 0.00000 DYNA PRESS> 0.00000 -184.52092 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 -985.23223 247.01520 -1232.24744 299.16656 DYNA PROP> 19.78321 -981.92517 253.32206 3.30706 304.22561 DYNA INTERN> 68.13238 126.64779 0.00000 35.87819 36.86767 DYNA EXTERN> -159.55081 -1187.78847 0.00000 -152.43419 0.00000 DYNA PRESS> 0.00000 -202.81708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.40649 243.15660 -1227.56309 294.49330 AVER PROP> 20.97732 -982.06413 250.18168 2.34236 246.16902 AVER INTERN> 79.14550 117.07799 0.00000 42.35234 35.60972 AVER EXTERN> -168.09929 -1180.06132 0.00000 -153.58803 0.00000 AVER PRESS> 0.00000 -164.11268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 148.00000 0.38613 7.95013 8.20153 9.62861 FLUC PROP> 0.61735 0.08589 7.71237 0.41693 254.36654 FLUC INTERN> 5.78205 7.83880 0.00000 4.86103 4.25771 FLUC EXTERN> 7.41812 7.13422 0.00000 2.41595 0.00000 FLUC PRESS> 0.00000 169.57769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50364715E-04 1.50364715E-04 E AT STEP 0 : -982.13939 -982.13939 CORR. COEFFICIENT : 0.50539094 0.50539094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.23223 247.01520 -1232.24744 299.16656 DYNA PROP> 19.78321 -985.31182 253.32206 -0.07959 304.22561 DYNA INTERN> 68.13238 126.64779 0.00000 35.87819 36.86767 DYNA EXTERN> -159.55081 -1187.78847 0.00000 -152.43419 0.00000 DYNA PRESS> 0.00000 -202.81708 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 -984.05948 246.24286 -1230.30234 298.23115 DYNA PROP> 21.22944 -982.11199 253.78061 1.94749 352.94820 DYNA INTERN> 74.39309 122.19035 0.00000 30.68469 34.61250 DYNA EXTERN> -154.35209 -1180.32359 0.00000 -157.50731 0.00000 DYNA PRESS> 0.00000 -235.29880 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 -984.40408 243.91068 -1228.31476 295.40659 DYNA PROP> 20.93509 -982.03099 251.12406 2.37309 21.57323 DYNA INTERN> 77.31471 121.29019 0.00000 36.77473 39.58270 DYNA EXTERN> -171.08521 -1177.41210 0.00000 -154.77978 0.00000 DYNA PRESS> 0.00000 -14.38215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.40408 243.91068 -1228.31476 295.40659 DYNA PROP> 20.93509 -982.43296 251.12406 1.97112 21.57323 DYNA INTERN> 77.31471 121.29019 0.00000 36.77473 39.58270 DYNA EXTERN> -171.08521 -1177.41210 0.00000 -154.77978 0.00000 DYNA PRESS> 0.00000 -14.38215 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 -983.97821 233.41736 -1217.39557 282.69785 DYNA PROP> 21.94913 -982.04470 241.20503 1.93351 548.11709 DYNA INTERN> 86.98374 136.79772 0.00000 37.16338 29.31519 DYNA EXTERN> -173.54334 -1182.61303 0.00000 -151.49922 0.00000 DYNA PRESS> 0.00000 -365.41140 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 -984.18947 243.06302 -1227.25250 294.37997 DYNA PROP> 21.37966 -981.96792 250.44367 2.22155 668.74174 DYNA INTERN> 86.49742 112.06096 0.00000 43.18916 35.85792 DYNA EXTERN> -166.67822 -1188.31864 0.00000 -149.86110 0.00000 DYNA PRESS> 0.00000 -445.82783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.18947 243.06302 -1227.25250 294.37997 DYNA PROP> 21.37966 -979.63153 250.44367 4.55794 668.74174 DYNA INTERN> 86.49742 112.06096 0.00000 43.18916 35.85792 DYNA EXTERN> -166.67822 -1188.31864 0.00000 -149.86110 0.00000 DYNA PRESS> 0.00000 -445.82783 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 -984.50282 242.89580 -1227.39862 294.17744 DYNA PROP> 20.62837 -981.99018 249.95681 2.51264 456.08668 DYNA INTERN> 79.33264 118.37851 0.00000 43.18183 34.91201 DYNA EXTERN> -168.78179 -1180.76346 0.00000 -153.65836 0.00000 DYNA PRESS> 0.00000 -304.05778 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 -983.94035 247.08496 -1231.02532 299.25105 DYNA PROP> 21.53257 -982.07582 254.56112 1.86453 572.67122 DYNA INTERN> 80.49755 116.84061 0.00000 34.98097 39.78140 DYNA EXTERN> -167.42068 -1183.22447 0.00000 -152.48069 0.00000 DYNA PRESS> 0.00000 -381.78081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.94035 247.08496 -1231.02532 299.25105 DYNA PROP> 21.53257 -981.11151 254.56112 2.82884 572.67122 DYNA INTERN> 80.49755 116.84061 0.00000 34.98097 39.78140 DYNA EXTERN> -167.42068 -1183.22447 0.00000 -152.48069 0.00000 DYNA PRESS> 0.00000 -381.78081 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 -984.92699 228.00572 -1212.93271 276.14367 DYNA PROP> 20.46926 -982.06047 234.79195 2.86652 -212.19288 DYNA INTERN> 68.55537 120.75442 0.00000 39.72355 51.65855 DYNA EXTERN> -151.24836 -1189.86940 0.00000 -152.50684 0.00000 DYNA PRESS> 0.00000 141.46192 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 -984.58408 254.03266 -1238.61673 307.66558 DYNA PROP> 20.15346 -982.07952 260.92419 2.50455 260.68919 DYNA INTERN> 77.98918 112.89061 0.00000 43.88299 36.85211 DYNA EXTERN> -175.50295 -1181.25054 0.00000 -153.47812 0.00000 DYNA PRESS> 0.00000 -173.79279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.58408 254.03266 -1238.61673 307.66558 DYNA PROP> 20.15346 -980.92236 260.92419 3.66172 260.68919 DYNA INTERN> 77.98918 112.89061 0.00000 43.88299 36.85211 DYNA EXTERN> -175.50295 -1181.25054 0.00000 -153.47812 0.00000 DYNA PRESS> 0.00000 -173.79279 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 -984.46039 246.57683 -1231.03722 298.63563 DYNA PROP> 21.30930 -981.99971 253.60269 2.46068 199.32670 DYNA INTERN> 84.00417 104.24275 0.00000 41.61333 35.48171 DYNA EXTERN> -159.65653 -1185.01468 0.00000 -151.70796 0.00000 DYNA PRESS> 0.00000 -132.88447 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 -984.18612 241.54552 -1225.73164 292.54208 DYNA PROP> 21.54226 -982.13738 248.73230 2.04873 170.02956 DYNA INTERN> 75.65618 115.38661 0.00000 44.13649 36.28860 DYNA EXTERN> -168.16745 -1177.89476 0.00000 -151.13730 0.00000 DYNA PRESS> 0.00000 -113.35304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.40888 244.64639 -1229.05527 296.29762 AVER PROP> 21.12042 -982.03151 251.77666 2.37737 260.26582 AVER INTERN> 79.25933 118.11266 0.00000 40.13220 36.13681 AVER EXTERN> -165.65020 -1184.01521 0.00000 -153.03086 0.00000 AVER PRESS> 0.00000 -173.51055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 150.00000 0.41815 8.81480 9.08796 10.67583 FLUC PROP> 0.67322 0.07176 8.55644 0.45260 274.44689 FLUC INTERN> 6.16066 8.74220 0.00000 5.07339 4.65979 FLUC EXTERN> 7.41341 6.81760 0.00000 1.94670 0.00000 FLUC PRESS> 0.00000 182.96459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.92861915E-05 -9.92861915E-05 E AT STEP 0 : -981.98182 -981.98182 CORR. COEFFICIENT : -0.39939031 -0.39939031 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.18612 241.54552 -1225.73164 292.54208 DYNA PROP> 21.54226 -980.20191 248.73230 3.98420 170.02956 DYNA INTERN> 75.65618 115.38661 0.00000 44.13649 36.28860 DYNA EXTERN> -168.16745 -1177.89476 0.00000 -151.13730 0.00000 DYNA PRESS> 0.00000 -113.35304 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 -984.24451 247.12397 -1231.36848 299.29829 DYNA PROP> 20.74481 -982.17822 254.31470 2.06628 170.69653 DYNA INTERN> 72.69406 123.14199 0.00000 37.86554 33.77688 DYNA EXTERN> -163.17030 -1185.02514 0.00000 -150.65151 0.00000 DYNA PRESS> 0.00000 -113.79768 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 -984.63624 251.37925 -1236.01549 304.45197 DYNA PROP> 20.77394 -982.08072 258.12277 2.55552 334.15358 DYNA INTERN> 74.67671 115.94331 0.00000 32.28966 37.04530 DYNA EXTERN> -160.76353 -1189.49483 0.00000 -145.71211 0.00000 DYNA PRESS> 0.00000 -222.76906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.63624 251.37925 -1236.01549 304.45197 DYNA PROP> 20.77394 -984.26527 258.12277 0.37097 334.15358 DYNA INTERN> 74.67671 115.94331 0.00000 32.28966 37.04530 DYNA EXTERN> -160.76353 -1189.49483 0.00000 -145.71211 0.00000 DYNA PRESS> 0.00000 -222.76906 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 -984.32876 248.00516 -1232.33392 300.36552 DYNA PROP> 20.94642 -982.09819 255.15912 2.23057 172.70826 DYNA INTERN> 83.63162 108.18282 0.00000 35.30091 35.98291 DYNA EXTERN> -164.10841 -1181.42248 0.00000 -149.90129 0.00000 DYNA PRESS> 0.00000 -115.13884 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 -984.18269 247.37309 -1231.55578 299.60001 DYNA PROP> 21.36590 -982.10464 254.47396 2.07805 478.26317 DYNA INTERN> 80.34565 105.00064 0.00000 38.81218 43.36307 DYNA EXTERN> -167.79105 -1181.76973 0.00000 -149.51654 0.00000 DYNA PRESS> 0.00000 -318.84212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.18269 247.37309 -1231.55578 299.60001 DYNA PROP> 21.36590 -983.18930 254.47396 0.99339 478.26317 DYNA INTERN> 80.34565 105.00064 0.00000 38.81218 43.36307 DYNA EXTERN> -167.79105 -1181.76973 0.00000 -149.51654 0.00000 DYNA PRESS> 0.00000 -318.84212 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 -984.03966 240.65368 -1224.69334 291.46195 DYNA PROP> 21.88606 -981.92756 248.09149 2.11210 268.81019 DYNA INTERN> 82.94633 113.86505 0.00000 37.88819 42.43944 DYNA EXTERN> -167.45526 -1187.09426 0.00000 -147.28283 0.00000 DYNA PRESS> 0.00000 -179.20679 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 -984.67380 249.56822 -1234.24202 302.25859 DYNA PROP> 20.91567 -981.94457 256.34497 2.72922 127.76311 DYNA INTERN> 81.91691 114.69436 0.00000 44.14306 33.20272 DYNA EXTERN> -174.14835 -1182.12868 0.00000 -151.92205 0.00000 DYNA PRESS> 0.00000 -85.17540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.67380 249.56822 -1234.24202 302.25859 DYNA PROP> 20.91567 -982.66829 256.34497 2.00551 127.76311 DYNA INTERN> 81.91691 114.69436 0.00000 44.14306 33.20272 DYNA EXTERN> -174.14835 -1182.12868 0.00000 -151.92205 0.00000 DYNA PRESS> 0.00000 -85.17540 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 -984.51397 231.98214 -1216.49612 280.95962 DYNA PROP> 21.00841 -981.90850 238.83783 2.60548 120.27746 DYNA INTERN> 76.45582 111.57476 0.00000 43.40912 41.95398 DYNA EXTERN> -157.92514 -1182.92317 0.00000 -149.04149 0.00000 DYNA PRESS> 0.00000 -80.18497 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 -984.42976 240.34450 -1224.77426 291.08750 DYNA PROP> 21.10349 -981.93253 247.47466 2.49723 300.90783 DYNA INTERN> 71.75468 113.32145 0.00000 45.22081 33.48152 DYNA EXTERN> -156.36246 -1181.14643 0.00000 -151.04384 0.00000 DYNA PRESS> 0.00000 -200.60522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.42976 240.34450 -1224.77426 291.08750 DYNA PROP> 21.10349 -982.60218 247.47466 1.82758 300.90783 DYNA INTERN> 71.75468 113.32145 0.00000 45.22081 33.48152 DYNA EXTERN> -156.36246 -1181.14643 0.00000 -151.04384 0.00000 DYNA PRESS> 0.00000 -200.60522 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 -984.15088 236.70329 -1220.85416 286.67753 DYNA PROP> 21.79354 -981.98854 244.14257 2.16233 345.29992 DYNA INTERN> 84.87619 121.78368 0.00000 43.04903 31.16954 DYNA EXTERN> -165.17929 -1183.95244 0.00000 -152.60088 0.00000 DYNA PRESS> 0.00000 -230.19994 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 -983.91452 245.66832 -1229.58284 297.53532 DYNA PROP> 21.82291 -982.08041 253.41220 1.83411 142.41286 DYNA INTERN> 82.67653 116.44991 0.00000 41.58627 33.28597 DYNA EXTERN> -163.40513 -1183.57426 0.00000 -156.60212 0.00000 DYNA PRESS> 0.00000 -94.94191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.37443 243.14815 -1227.52258 294.48307 AVER PROP> 21.22857 -982.02091 250.21051 2.35352 247.58517 AVER INTERN> 78.53623 113.57576 0.00000 40.34406 38.89603 AVER EXTERN> -166.03190 -1182.72567 0.00000 -150.11709 0.00000 AVER PRESS> 0.00000 -165.05678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 152.00000 0.36509 7.47120 7.70480 9.04857 FLUC PROP> 0.62066 0.09193 7.24626 0.39576 244.54117 FLUC INTERN> 5.59746 7.66251 0.00000 4.32556 4.29443 FLUC EXTERN> 5.55893 6.01926 0.00000 2.15059 0.00000 FLUC PRESS> 0.00000 163.02745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53242696E-04 2.53242696E-04 E AT STEP 0 : -982.14766 -982.14766 CORR. COEFFICIENT : 0.79519948 0.79519948 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.91452 245.66832 -1229.58284 297.53532 DYNA PROP> 21.82291 -980.70805 253.41220 3.20647 142.41286 DYNA INTERN> 82.67653 116.44991 0.00000 41.58627 33.28597 DYNA EXTERN> -163.40513 -1183.57426 0.00000 -156.60212 0.00000 DYNA PRESS> 0.00000 -94.94191 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 -984.07410 230.86385 -1214.93795 279.60523 DYNA PROP> 21.52214 -982.07787 238.41897 1.99623 626.06167 DYNA INTERN> 93.60221 123.10939 0.00000 31.88716 36.01207 DYNA EXTERN> -163.45189 -1178.35484 0.00000 -157.74204 0.00000 DYNA PRESS> 0.00000 -417.37445 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 -983.91485 231.91631 -1215.83115 280.87989 DYNA PROP> 21.88968 -982.00224 239.60771 1.91261 335.93501 DYNA INTERN> 80.08874 125.12559 0.00000 43.20474 44.50348 DYNA EXTERN> -154.51694 -1199.65471 0.00000 -154.58205 0.00000 DYNA PRESS> 0.00000 -223.95667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.91485 231.91631 -1215.83115 280.87989 DYNA PROP> 21.88968 -980.58500 239.60771 3.32984 335.93501 DYNA INTERN> 80.08874 125.12559 0.00000 43.20474 44.50348 DYNA EXTERN> -154.51694 -1199.65471 0.00000 -154.58205 0.00000 DYNA PRESS> 0.00000 -223.95667 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 -984.55755 234.41485 -1218.97239 283.90594 DYNA PROP> 20.30457 -981.95695 241.17974 2.60060 -154.41140 DYNA INTERN> 69.07908 120.23182 0.00000 42.04370 32.89182 DYNA EXTERN> -157.49840 -1169.27582 0.00000 -156.44460 0.00000 DYNA PRESS> 0.00000 102.94093 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 -984.82912 253.44842 -1238.27754 306.95799 DYNA PROP> 20.73909 -982.06978 260.20833 2.75934 103.82079 DYNA INTERN> 68.92006 102.38232 0.00000 48.33902 38.17660 DYNA EXTERN> -154.72094 -1182.59219 0.00000 -158.78242 0.00000 DYNA PRESS> 0.00000 -69.21386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.82912 253.44842 -1238.27754 306.95799 DYNA PROP> 20.73909 -981.18524 260.20833 3.64388 103.82079 DYNA INTERN> 68.92006 102.38232 0.00000 48.33902 38.17660 DYNA EXTERN> -154.72094 -1182.59219 0.00000 -158.78242 0.00000 DYNA PRESS> 0.00000 -69.21386 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 -984.36842 248.90877 -1233.27719 301.45990 DYNA PROP> 21.69496 -982.16152 256.21030 2.20690 529.43868 DYNA INTERN> 80.31116 114.38021 0.00000 37.49445 34.92901 DYNA EXTERN> -156.06078 -1184.40398 0.00000 -159.92725 0.00000 DYNA PRESS> 0.00000 -352.95912 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 -984.97355 260.60555 -1245.57911 315.62619 DYNA PROP> 20.67135 -982.16488 267.17914 2.80867 325.41252 DYNA INTERN> 80.21689 97.72278 0.00000 34.41126 33.63763 DYNA EXTERN> -158.30166 -1171.92128 0.00000 -161.34472 0.00000 DYNA PRESS> 0.00000 -216.94168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.97355 260.60555 -1245.57911 315.62619 DYNA PROP> 20.67135 -980.63424 267.17914 4.33932 325.41252 DYNA INTERN> 80.21689 97.72278 0.00000 34.41126 33.63763 DYNA EXTERN> -158.30166 -1171.92128 0.00000 -161.34472 0.00000 DYNA PRESS> 0.00000 -216.94168 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 -984.58489 231.21330 -1215.79819 280.02846 DYNA PROP> 21.09109 -982.16845 238.22023 2.41644 297.95286 DYNA INTERN> 77.84061 131.16187 0.00000 36.89857 38.35777 DYNA EXTERN> -174.71328 -1166.72287 0.00000 -158.62086 0.00000 DYNA PRESS> 0.00000 -198.63524 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 -985.02182 248.86788 -1233.88971 301.41039 DYNA PROP> 20.27687 -982.06201 255.34326 2.95981 -117.02486 DYNA INTERN> 74.72797 104.78947 0.00000 49.06467 37.22529 DYNA EXTERN> -157.98692 -1184.87000 0.00000 -156.84019 0.00000 DYNA PRESS> 0.00000 78.01657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02182 248.86788 -1233.88971 301.41039 DYNA PROP> 20.27687 -980.11459 255.34326 4.90723 -117.02486 DYNA INTERN> 74.72797 104.78947 0.00000 49.06467 37.22529 DYNA EXTERN> -157.98692 -1184.87000 0.00000 -156.84019 0.00000 DYNA PRESS> 0.00000 78.01657 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 -984.21513 240.67555 -1224.89069 291.48844 DYNA PROP> 22.01233 -982.08123 247.95402 2.13390 678.62906 DYNA INTERN> 95.07327 107.76944 0.00000 40.77569 32.83715 DYNA EXTERN> -169.26477 -1174.98515 0.00000 -157.09632 0.00000 DYNA PRESS> 0.00000 -452.41937 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 -984.53756 246.31400 -1230.85156 298.31731 DYNA PROP> 21.27165 -982.02990 253.13590 2.50766 -54.39804 DYNA INTERN> 77.81896 109.08610 0.00000 38.17388 31.83373 DYNA EXTERN> -153.89188 -1177.82270 0.00000 -156.04965 0.00000 DYNA PRESS> 0.00000 36.26536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.46553 244.93317 -1229.39870 296.64495 AVER PROP> 21.08742 -982.10804 252.00361 2.35749 251.48472 AVER INTERN> 79.28304 113.49701 0.00000 38.81184 36.83265 AVER EXTERN> -162.69089 -1177.13394 0.00000 -157.99842 0.00000 AVER PRESS> 0.00000 -167.65648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 154.00000 0.38492 8.89456 9.14433 10.77243 FLUC PROP> 0.59762 0.08592 8.66376 0.41036 272.11735 FLUC INTERN> 5.94069 7.01131 0.00000 4.94007 4.16163 FLUC EXTERN> 6.55208 8.38382 0.00000 1.96137 0.00000 FLUC PRESS> 0.00000 181.41157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22043114E-04 -1.22043114E-04 E AT STEP 0 : -982.04696 -982.04696 CORR. COEFFICIENT : -0.41004690 -0.41004690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.53756 246.31400 -1230.85156 298.31731 DYNA PROP> 21.27165 -981.14077 253.13590 3.39679 -54.39804 DYNA INTERN> 77.81896 109.08610 0.00000 38.17388 31.83373 DYNA EXTERN> -153.89188 -1177.82270 0.00000 -156.04965 0.00000 DYNA PRESS> 0.00000 36.26536 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 -984.97840 254.36046 -1239.33886 308.06259 DYNA PROP> 19.99882 -982.05062 260.66382 2.92778 369.99236 DYNA INTERN> 77.09442 111.84673 0.00000 32.33370 36.97713 DYNA EXTERN> -159.90480 -1179.08831 0.00000 -158.59775 0.00000 DYNA PRESS> 0.00000 -246.66157 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 -984.30356 252.56289 -1236.86645 305.88551 DYNA PROP> 21.00431 -982.09701 259.38304 2.20655 307.50803 DYNA INTERN> 84.70629 108.73113 0.00000 37.16622 32.10712 DYNA EXTERN> -157.54067 -1186.85467 0.00000 -155.18186 0.00000 DYNA PRESS> 0.00000 -205.00535 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> 77200 154.40000 -984.30356 252.56289 -1236.86645 305.88551 DYNA PROP> 21.00431 -981.31738 259.38304 2.98618 307.50803 DYNA INTERN> 84.70629 108.73113 0.00000 37.16622 32.10712 DYNA EXTERN> -157.54067 -1186.85467 0.00000 -155.18186 0.00000 DYNA PRESS> 0.00000 -205.00535 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 -984.04338 238.22614 -1222.26953 288.52190 DYNA PROP> 21.38160 -982.16379 245.49962 1.87960 -12.22709 DYNA INTERN> 90.22314 122.28815 0.00000 41.97818 27.62004 DYNA EXTERN> -167.65669 -1183.94048 0.00000 -152.78187 0.00000 DYNA PRESS> 0.00000 8.15139 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 -983.98845 245.52904 -1229.51749 297.36663 DYNA PROP> 20.66673 -982.09997 252.70555 1.88848 217.90994 DYNA INTERN> 73.08560 127.02204 0.00000 39.25920 40.81516 DYNA EXTERN> -174.45367 -1180.57406 0.00000 -154.67176 0.00000 DYNA PRESS> 0.00000 -145.27329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.98845 245.52904 -1229.51749 297.36663 DYNA PROP> 20.66673 -984.38310 252.70555 -0.39465 217.90994 DYNA INTERN> 73.08560 127.02204 0.00000 39.25920 40.81516 DYNA EXTERN> -174.45367 -1180.57406 0.00000 -154.67176 0.00000 DYNA PRESS> 0.00000 -145.27329 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 -984.83682 242.60311 -1227.43993 293.82296 DYNA PROP> 20.02084 -982.00485 249.13895 2.83197 7.93506 DYNA INTERN> 78.21429 107.83927 0.00000 37.64328 38.67798 DYNA EXTERN> -161.58563 -1173.84134 0.00000 -154.38779 0.00000 DYNA PRESS> 0.00000 -5.29004 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 -984.00814 254.51147 -1238.51960 308.24548 DYNA PROP> 21.26279 -982.09036 261.67319 1.91777 362.47677 DYNA INTERN> 82.88416 117.17018 0.00000 35.16656 36.09148 DYNA EXTERN> -170.79501 -1188.00529 0.00000 -151.03168 0.00000 DYNA PRESS> 0.00000 -241.65118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.00814 254.51147 -1238.51960 308.24548 DYNA PROP> 21.26279 -982.34039 261.67319 1.66775 362.47677 DYNA INTERN> 82.88416 117.17018 0.00000 35.16656 36.09148 DYNA EXTERN> -170.79501 -1188.00529 0.00000 -151.03168 0.00000 DYNA PRESS> 0.00000 -241.65118 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 -984.08949 240.11842 -1224.20791 290.81368 DYNA PROP> 21.25986 -982.12580 247.37752 1.96369 380.75251 DYNA INTERN> 76.44150 117.76638 0.00000 47.27947 40.85234 DYNA EXTERN> -172.65455 -1184.22652 0.00000 -149.66655 0.00000 DYNA PRESS> 0.00000 -253.83500 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 -984.51791 246.64674 -1231.16466 298.72031 DYNA PROP> 20.29034 -982.05139 253.36636 2.46653 702.43207 DYNA INTERN> 78.83629 108.40864 0.00000 33.55283 39.85133 DYNA EXTERN> -172.57960 -1175.96835 0.00000 -143.26581 0.00000 DYNA PRESS> 0.00000 -468.28804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.51791 246.64674 -1231.16466 298.72031 DYNA PROP> 20.29034 -982.76980 253.36636 1.74811 702.43207 DYNA INTERN> 78.83629 108.40864 0.00000 33.55283 39.85133 DYNA EXTERN> -172.57960 -1175.96835 0.00000 -143.26581 0.00000 DYNA PRESS> 0.00000 -468.28804 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 -984.65682 252.58087 -1237.23769 305.90729 DYNA PROP> 19.85615 -981.96027 259.00966 2.69655 200.98169 DYNA INTERN> 65.34251 109.30825 0.00000 32.13628 44.32184 DYNA EXTERN> -159.91838 -1185.52665 0.00000 -142.90154 0.00000 DYNA PRESS> 0.00000 -133.98780 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 -984.49452 264.51483 -1249.00935 320.36082 DYNA PROP> 20.07268 -982.01326 271.02722 2.48126 -246.98439 DYNA INTERN> 73.72099 105.26197 0.00000 32.38192 38.02070 DYNA EXTERN> -164.70169 -1194.22492 0.00000 -139.46833 0.00000 DYNA PRESS> 0.00000 164.65626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.36067 244.92678 -1229.28745 296.63721 AVER PROP> 20.80457 -982.06324 251.82131 2.29743 259.79405 AVER INTERN> 78.90669 117.38633 0.00000 37.95227 36.62832 AVER EXTERN> -167.83092 -1180.96857 0.00000 -151.36155 0.00000 AVER PRESS> 0.00000 -173.19603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 156.00000 0.36754 8.60231 8.83452 10.41848 FLUC PROP> 0.57819 0.05510 8.38064 0.39805 262.57213 FLUC INTERN> 5.73474 7.64131 0.00000 5.18425 4.13080 FLUC EXTERN> 7.81186 5.96559 0.00000 5.46923 0.00000 FLUC PRESS> 0.00000 175.04809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00945251E-05 9.00945251E-05 E AT STEP 0 : -982.10834 -982.10834 CORR. COEFFICIENT : 0.47204266 0.47204266 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.49452 264.51483 -1249.00935 320.36082 DYNA PROP> 20.07268 -983.72491 271.02722 0.76961 -246.98439 DYNA INTERN> 73.72099 105.26197 0.00000 32.38192 38.02070 DYNA EXTERN> -164.70169 -1194.22492 0.00000 -139.46833 0.00000 DYNA PRESS> 0.00000 164.65626 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 -984.07945 251.11606 -1235.19551 304.13321 DYNA PROP> 20.91239 -981.91305 258.06923 2.16639 510.11056 DYNA INTERN> 81.77746 120.41784 0.00000 37.70764 34.78000 DYNA EXTERN> -164.23824 -1204.68569 0.00000 -140.95452 0.00000 DYNA PRESS> 0.00000 -340.07371 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 -984.42334 235.42652 -1219.84986 285.13120 DYNA PROP> 20.65725 -981.90376 241.84108 2.51958 39.13839 DYNA INTERN> 79.36694 116.58731 0.00000 33.47989 37.52155 DYNA EXTERN> -165.32503 -1177.27201 0.00000 -144.20851 0.00000 DYNA PRESS> 0.00000 -26.09226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.42334 235.42652 -1219.84986 285.13120 DYNA PROP> 20.65725 -982.62131 241.84108 1.80203 39.13839 DYNA INTERN> 79.36694 116.58731 0.00000 33.47989 37.52155 DYNA EXTERN> -165.32503 -1177.27201 0.00000 -144.20851 0.00000 DYNA PRESS> 0.00000 -26.09226 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 -983.93500 245.17590 -1229.11089 296.93893 DYNA PROP> 20.94198 -981.94397 252.21485 1.99102 499.20850 DYNA INTERN> 77.76798 126.62439 0.00000 35.80131 30.43708 DYNA EXTERN> -174.39465 -1176.82415 0.00000 -148.52287 0.00000 DYNA PRESS> 0.00000 -332.80567 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 -984.62645 239.49956 -1224.12601 290.06417 DYNA PROP> 20.24540 -981.95595 245.72480 2.67050 283.55462 DYNA INTERN> 75.77677 117.06787 0.00000 35.09835 37.52183 DYNA EXTERN> -156.55569 -1181.95272 0.00000 -151.08241 0.00000 DYNA PRESS> 0.00000 -189.03641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.62645 239.49956 -1224.12601 290.06417 DYNA PROP> 20.24540 -982.05787 245.72480 2.56858 283.55462 DYNA INTERN> 75.77677 117.06787 0.00000 35.09835 37.52183 DYNA EXTERN> -156.55569 -1181.95272 0.00000 -151.08241 0.00000 DYNA PRESS> 0.00000 -189.03641 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 -984.06617 246.03063 -1230.09680 297.97412 DYNA PROP> 21.36542 -982.09782 253.03081 1.96835 86.56619 DYNA INTERN> 77.53454 120.95845 0.00000 37.58001 39.85770 DYNA EXTERN> -161.48526 -1192.30606 0.00000 -152.23618 0.00000 DYNA PRESS> 0.00000 -57.71079 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 -984.37292 241.32394 -1225.69687 292.27372 DYNA PROP> 20.77828 -981.94531 248.01570 2.42761 270.49767 DYNA INTERN> 82.76877 107.77286 0.00000 40.11697 34.75671 DYNA EXTERN> -157.74726 -1182.23473 0.00000 -151.13018 0.00000 DYNA PRESS> 0.00000 -180.33178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03636 OLD TEMPERATURE - 292.2737 NEW TEMPERATURE - 313.9143 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.6625989 VELOCITY : 5.70388513E-14 1.43762445E-13 8.38429005E-03 ANGULAR MOMENTUM : 300.83576 541.37840 1.47195350E-09 KINETIC ENERGY : 0.12362190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -967.36422 258.33265 -1225.69687 312.87341 DYNA PROP> 20.77828 -965.13541 265.02865 2.22880 272.39418 DYNA INTERN> 82.76877 107.77286 0.00000 40.11697 34.75671 DYNA EXTERN> -157.74726 -1182.23473 0.00000 -151.13018 0.00000 DYNA PRESS> 0.00000 -181.59612 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 -966.75860 263.73776 -1230.49637 319.41969 DYNA PROP> 21.40515 -964.55823 271.00037 2.20037 477.58866 DYNA INTERN> 74.11833 123.65718 0.00000 33.04254 42.80719 DYNA EXTERN> -168.64274 -1185.57618 0.00000 -149.90269 0.00000 DYNA PRESS> 0.00000 -318.39244 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 -967.65971 263.74735 -1231.40706 319.43130 DYNA PROP> 20.67849 -964.58318 270.29680 3.07653 152.73247 DYNA INTERN> 79.01041 112.26055 0.00000 42.99222 30.37940 DYNA EXTERN> -166.61163 -1174.63318 0.00000 -154.80483 0.00000 DYNA PRESS> 0.00000 -101.82165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98148 OLD TEMPERATURE - 319.4313 NEW TEMPERATURE - 307.7089 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.6115232 VELOCITY : -1.03571485E-15 -2.04000589E-15 1.17465429E-02 ANGULAR MOMENTUM : 26.967008 122.18536 1.45564634E-10 KINETIC ENERGY : 0.24265148 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -977.61275 253.79432 -1231.40706 307.37692 DYNA PROP> 20.67849 -975.42770 260.34233 2.18505 151.74835 DYNA INTERN> 79.01041 112.26055 0.00000 42.99222 30.37940 DYNA EXTERN> -166.61163 -1174.63318 0.00000 -154.80483 0.00000 DYNA PRESS> 0.00000 -101.16557 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 -976.43674 237.66667 -1214.10341 287.84430 DYNA PROP> 21.81377 -974.77635 245.04835 1.66039 138.30363 DYNA INTERN> 81.24030 117.18122 0.00000 48.51611 35.50253 DYNA EXTERN> -165.10439 -1175.82115 0.00000 -155.61803 0.00000 DYNA PRESS> 0.00000 -92.20242 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 -976.91512 243.03277 -1219.94789 294.34332 DYNA PROP> 21.10364 -974.73229 250.01567 2.18283 165.52841 DYNA INTERN> 82.20249 116.26440 0.00000 40.78003 38.03692 DYNA EXTERN> -162.15950 -1179.37368 0.00000 -155.69854 0.00000 DYNA PRESS> 0.00000 -110.35228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -979.33309 245.87772 -1225.21081 297.78892 AVER PROP> 20.92657 -977.04761 252.73443 2.28548 253.94225 AVER INTERN> 79.07183 116.64629 0.00000 39.04199 37.08760 AVER EXTERN> -163.79104 -1183.73145 0.00000 -149.53602 0.00000 AVER PRESS> 0.00000 -169.29483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 158.00000 6.79235 9.48057 9.38910 11.48217 FLUC PROP> 0.65205 6.82884 9.35545 0.40580 266.92441 FLUC INTERN> 6.53075 7.76891 0.00000 5.15838 4.36390 FLUC EXTERN> 6.44815 8.22314 0.00000 4.95686 0.00000 FLUC PRESS> 0.00000 177.94961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52901932E-02 1.52901932E-02 E AT STEP 0 : -984.70035 -984.70035 CORR. COEFFICIENT : 0.64636143 0.64636143 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -976.91512 243.03277 -1219.94789 294.34332 DYNA PROP> 21.10364 -975.19279 250.01567 1.72234 165.52841 DYNA INTERN> 82.20249 116.26440 0.00000 40.78003 38.03692 DYNA EXTERN> -162.15950 -1179.37368 0.00000 -155.69854 0.00000 DYNA PRESS> 0.00000 -110.35228 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 -977.27267 251.83135 -1229.10402 304.99952 DYNA PROP> 20.61227 -974.74283 258.45505 2.52984 -17.22552 DYNA INTERN> 79.18427 116.06242 0.00000 35.88392 31.53286 DYNA EXTERN> -149.16320 -1186.57110 0.00000 -156.03319 0.00000 DYNA PRESS> 0.00000 11.48368 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 -977.04489 249.93758 -1226.98247 302.70593 DYNA PROP> 21.02021 -974.79666 256.65399 2.24823 183.65738 DYNA INTERN> 77.71513 107.75789 0.00000 41.29225 43.20697 DYNA EXTERN> -156.88917 -1186.50925 0.00000 -153.55628 0.00000 DYNA PRESS> 0.00000 -122.43826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -977.04489 249.93758 -1226.98247 302.70593 DYNA PROP> 21.02021 -975.08449 256.65399 1.96040 183.65738 DYNA INTERN> 77.71513 107.75789 0.00000 41.29225 43.20697 DYNA EXTERN> -156.88917 -1186.50925 0.00000 -153.55628 0.00000 DYNA PRESS> 0.00000 -122.43826 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 -976.94757 241.51615 -1218.46372 292.50651 DYNA PROP> 21.13581 -974.89197 248.51164 2.05560 123.43651 DYNA INTERN> 77.56344 113.47733 0.00000 51.64934 37.67940 DYNA EXTERN> -156.29649 -1187.97992 0.00000 -154.55681 0.00000 DYNA PRESS> 0.00000 -82.29101 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 -976.63182 245.67569 -1222.30751 297.54424 DYNA PROP> 21.74652 -974.99088 253.04104 1.64094 163.23806 DYNA INTERN> 90.01492 101.55772 0.00000 42.77544 37.08504 DYNA EXTERN> -154.65646 -1183.09283 0.00000 -155.99134 0.00000 DYNA PRESS> 0.00000 -108.82537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -976.63182 245.67569 -1222.30751 297.54424 DYNA PROP> 21.74652 -975.86673 253.04104 0.76509 163.23806 DYNA INTERN> 90.01492 101.55772 0.00000 42.77544 37.08504 DYNA EXTERN> -154.65646 -1183.09283 0.00000 -155.99134 0.00000 DYNA PRESS> 0.00000 -108.82537 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 -977.45299 255.58126 -1233.03424 309.54113 DYNA PROP> 20.83933 -974.84203 262.30130 2.61095 515.20996 DYNA INTERN> 84.65593 112.71172 0.00000 34.87308 35.70712 DYNA EXTERN> -160.85983 -1180.29524 0.00000 -159.82702 0.00000 DYNA PRESS> 0.00000 -343.47331 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 -976.99426 245.29955 -1222.29381 297.08869 DYNA PROP> 21.73080 -974.81800 252.58319 2.17626 335.28101 DYNA INTERN> 82.86997 128.63722 0.00000 36.70948 34.52356 DYNA EXTERN> -162.70700 -1180.17553 0.00000 -162.15151 0.00000 DYNA PRESS> 0.00000 -223.52068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98539 OLD TEMPERATURE - 297.0887 NEW TEMPERATURE - 288.4700 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.0814961 VELOCITY : -5.43191381E-15 9.37303587E-15 2.62815449E-02 ANGULAR MOMENTUM : 107.11135 -171.88887 -1.19266515E-10 KINETIC ENERGY : 1.2146876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44607 236.84774 -1222.29381 286.85248 DYNA PROP> 21.73080 -983.01959 244.12946 2.42648 334.30107 DYNA INTERN> 82.86997 128.63722 0.00000 36.70948 34.52356 DYNA EXTERN> -162.70700 -1180.17553 0.00000 -162.15151 0.00000 DYNA PRESS> 0.00000 -222.86738 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 -986.08821 257.11150 -1243.19970 311.39444 DYNA PROP> 21.00352 -983.35934 263.82261 2.72886 708.21506 DYNA INTERN> 83.80875 102.30049 0.00000 36.24255 35.00210 DYNA EXTERN> -164.82618 -1176.28942 0.00000 -159.43801 0.00000 DYNA PRESS> 0.00000 -472.14337 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 -985.76210 253.27482 -1239.03692 306.74775 DYNA PROP> 20.69106 -983.32920 260.03543 2.43290 37.51415 DYNA INTERN> 77.36852 99.51525 0.00000 42.53067 34.73312 DYNA EXTERN> -152.49157 -1183.99267 0.00000 -156.70025 0.00000 DYNA PRESS> 0.00000 -25.00943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.76210 253.27482 -1239.03692 306.74775 DYNA PROP> 20.69106 -985.68320 260.03543 0.07890 37.51415 DYNA INTERN> 77.36852 99.51525 0.00000 42.53067 34.73312 DYNA EXTERN> -152.49157 -1183.99267 0.00000 -156.70025 0.00000 DYNA PRESS> 0.00000 -25.00943 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 -985.01902 231.03874 -1216.05776 279.81705 DYNA PROP> 22.08559 -983.40643 238.66175 1.61258 157.53111 DYNA INTERN> 94.92939 114.36800 0.00000 45.77197 38.65415 DYNA EXTERN> -164.46877 -1188.67710 0.00000 -156.63541 0.00000 DYNA PRESS> 0.00000 -105.02074 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 -985.51056 249.75407 -1235.26464 302.48368 DYNA PROP> 21.01509 -983.24940 256.65485 2.26117 330.22880 DYNA INTERN> 82.44933 110.36727 0.00000 46.08313 31.28032 DYNA EXTERN> -172.70246 -1173.56989 0.00000 -159.17234 0.00000 DYNA PRESS> 0.00000 -220.15253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -980.53142 247.21180 -1227.74322 299.40466 AVER PROP> 21.08164 -978.23098 254.11223 2.30044 246.28320 AVER INTERN> 79.87032 114.31450 0.00000 41.30546 36.13590 AVER EXTERN> -161.91239 -1180.03771 0.00000 -157.41931 0.00000 AVER PRESS> 0.00000 -164.18880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 160.00000 4.19875 8.78547 8.46698 10.64032 FLUC PROP> 0.58643 4.16903 8.55818 0.37637 261.32733 FLUC INTERN> 5.97491 7.24325 0.00000 5.31797 4.43523 FLUC EXTERN> 7.20041 6.87438 0.00000 2.24485 0.00000 FLUC PRESS> 0.00000 174.21822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22681656E-02 -1.22681656E-02 E AT STEP 0 : -972.09076 -972.09076 CORR. COEFFICIENT : -0.84948162 -0.84948162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.51056 249.75407 -1235.26464 302.48368 DYNA PROP> 21.01509 -983.16761 256.65485 2.34296 330.22880 DYNA INTERN> 82.44933 110.36727 0.00000 46.08313 31.28032 DYNA EXTERN> -172.70246 -1173.56989 0.00000 -159.17234 0.00000 DYNA PRESS> 0.00000 -220.15253 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 -985.17357 237.43297 -1222.60654 287.56127 DYNA PROP> 21.39792 -983.32483 244.56839 1.84874 203.00844 DYNA INTERN> 79.06259 117.37820 0.00000 49.76268 33.89963 DYNA EXTERN> -157.35572 -1186.94180 0.00000 -158.41213 0.00000 DYNA PRESS> 0.00000 -135.33896 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 -985.56354 238.05711 -1223.62065 288.31718 DYNA PROP> 20.41962 -983.36387 244.78742 2.19967 216.08039 DYNA INTERN> 75.89093 119.00863 0.00000 45.95583 43.20477 DYNA EXTERN> -170.23224 -1177.84824 0.00000 -159.60035 0.00000 DYNA PRESS> 0.00000 -144.05359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.56354 238.05711 -1223.62065 288.31718 DYNA PROP> 20.41962 -982.37746 244.78742 3.18609 216.08039 DYNA INTERN> 75.89093 119.00863 0.00000 45.95583 43.20477 DYNA EXTERN> -170.23224 -1177.84824 0.00000 -159.60035 0.00000 DYNA PRESS> 0.00000 -144.05359 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 -985.34353 238.44018 -1223.78371 288.78113 DYNA PROP> 21.52360 -983.41875 245.76616 1.92477 678.40716 DYNA INTERN> 84.94115 121.20853 0.00000 43.78954 46.37567 DYNA EXTERN> -172.18722 -1188.68075 0.00000 -159.23063 0.00000 DYNA PRESS> 0.00000 -452.27144 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 -985.65533 240.19341 -1225.84873 290.90450 DYNA PROP> 21.75132 -983.29202 247.18120 2.36330 403.39823 DYNA INTERN> 86.26294 113.66335 0.00000 46.98614 33.31255 DYNA EXTERN> -169.33277 -1178.41146 0.00000 -158.32948 0.00000 DYNA PRESS> 0.00000 -268.93216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80400 160.80000 -985.65533 240.19341 -1225.84873 290.90450 DYNA PROP> 21.75132 -983.48539 247.18120 2.16993 403.39823 DYNA INTERN> 86.26294 113.66335 0.00000 46.98614 33.31255 DYNA EXTERN> -169.33277 -1178.41146 0.00000 -158.32948 0.00000 DYNA PRESS> 0.00000 -268.93216 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 -985.74848 240.96214 -1226.71062 291.83554 DYNA PROP> 21.56913 -983.22175 247.71173 2.52673 142.30401 DYNA INTERN> 88.89892 113.96837 0.00000 42.51317 30.04626 DYNA EXTERN> -157.95105 -1190.15044 0.00000 -154.03586 0.00000 DYNA PRESS> 0.00000 -94.86934 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 -986.28749 260.75395 -1247.04144 315.80592 DYNA PROP> 20.87025 -983.31357 267.26666 2.97391 218.90321 DYNA INTERN> 77.16399 105.61203 0.00000 32.06958 27.20209 DYNA EXTERN> -159.17640 -1175.18734 0.00000 -154.72538 0.00000 DYNA PRESS> 0.00000 -145.93547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80600 161.20000 -986.28749 260.75395 -1247.04144 315.80592 DYNA PROP> 20.87025 -985.89296 267.26666 0.39452 218.90321 DYNA INTERN> 77.16399 105.61203 0.00000 32.06958 27.20209 DYNA EXTERN> -159.17640 -1175.18734 0.00000 -154.72538 0.00000 DYNA PRESS> 0.00000 -145.93547 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 -985.36288 237.74980 -1223.11268 287.94498 DYNA PROP> 21.94425 -983.41149 245.14684 1.95139 101.74277 DYNA INTERN> 86.84991 110.43457 0.00000 40.13555 34.65311 DYNA EXTERN> -165.84750 -1176.41376 0.00000 -152.92457 0.00000 DYNA PRESS> 0.00000 -67.82851 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 -984.99987 229.27539 -1214.27526 277.68140 DYNA PROP> 22.19561 -983.39108 236.92004 1.60879 179.22337 DYNA INTERN> 88.44998 115.87258 0.00000 49.53222 39.34483 DYNA EXTERN> -164.77946 -1192.14107 0.00000 -150.55433 0.00000 DYNA PRESS> 0.00000 -119.48224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80800 161.60000 -984.99987 229.27539 -1214.27526 277.68140 DYNA PROP> 22.19561 -983.72747 236.92004 1.27240 179.22337 DYNA INTERN> 88.44998 115.87258 0.00000 49.53222 39.34483 DYNA EXTERN> -164.77946 -1192.14107 0.00000 -150.55433 0.00000 DYNA PRESS> 0.00000 -119.48224 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 -985.65659 235.83005 -1221.48664 285.61993 DYNA PROP> 21.34774 -983.39067 242.99880 2.26592 602.11659 DYNA INTERN> 86.72954 118.83493 0.00000 37.22947 36.77495 DYNA EXTERN> -166.03395 -1186.41734 0.00000 -148.60425 0.00000 DYNA PRESS> 0.00000 -401.41106 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 -985.44060 246.15247 -1231.59307 298.12168 DYNA PROP> 21.61735 -983.38594 253.40036 2.05465 263.02564 DYNA INTERN> 87.20450 106.10141 0.00000 38.50529 31.20539 DYNA EXTERN> -164.56011 -1180.66659 0.00000 -149.38296 0.00000 DYNA PRESS> 0.00000 -175.35043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.65306 243.83549 -1229.48854 295.31552 AVER PROP> 21.15083 -983.33674 250.78729 2.31632 255.51865 AVER INTERN> 80.13873 112.57441 0.00000 41.61123 35.83360 AVER EXTERN> -162.11802 -1182.58364 0.00000 -154.94485 0.00000 AVER PRESS> 0.00000 -170.34576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 162.00000 0.38613 8.70687 8.94517 10.54511 FLUC PROP> 0.66603 0.05710 8.46978 0.41619 247.56788 FLUC INTERN> 6.49294 7.79627 0.00000 4.54705 4.22837 FLUC EXTERN> 6.68656 6.86106 0.00000 3.72770 0.00000 FLUC PRESS> 0.00000 165.04525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.43605408E-05 -6.43605408E-05 E AT STEP 0 : -983.30452 -983.30452 CORR. COEFFICIENT : -0.32539785 -0.32539785 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.44060 246.15247 -1231.59307 298.12168 DYNA PROP> 21.61735 -985.39625 253.40036 0.04434 263.02564 DYNA INTERN> 87.20450 106.10141 0.00000 38.50529 31.20539 DYNA EXTERN> -164.56011 -1180.66659 0.00000 -149.38296 0.00000 DYNA PRESS> 0.00000 -175.35043 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 -985.49916 248.75652 -1234.25568 301.27551 DYNA PROP> 21.14547 -983.27232 255.88752 2.22684 413.30220 DYNA INTERN> 86.32071 103.48030 0.00000 40.31455 37.90657 DYNA EXTERN> -163.90786 -1186.12827 0.00000 -152.24167 0.00000 DYNA PRESS> 0.00000 -275.53480 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 -985.83132 256.97047 -1242.80178 311.22364 DYNA PROP> 20.93268 -983.24220 263.65377 2.58912 -139.75992 DYNA INTERN> 83.68058 104.96826 0.00000 37.86327 36.14011 DYNA EXTERN> -161.37859 -1192.60667 0.00000 -151.46875 0.00000 DYNA PRESS> 0.00000 93.17328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.83132 256.97047 -1242.80178 311.22364 DYNA PROP> 20.93268 -983.00903 263.65377 2.82228 -139.75992 DYNA INTERN> 83.68058 104.96826 0.00000 37.86327 36.14011 DYNA EXTERN> -161.37859 -1192.60667 0.00000 -151.46875 0.00000 DYNA PRESS> 0.00000 93.17328 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 -985.87233 243.33685 -1229.20918 294.71161 DYNA PROP> 20.71352 -983.25636 250.08144 2.61597 128.94615 DYNA INTERN> 82.22418 111.18226 0.00000 45.34074 38.66418 DYNA EXTERN> -160.93617 -1190.93983 0.00000 -154.74455 0.00000 DYNA PRESS> 0.00000 -85.96410 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 -985.90094 252.12395 -1238.02489 305.35389 DYNA PROP> 20.65754 -983.23524 258.81779 2.66569 175.54077 DYNA INTERN> 75.61958 106.05666 0.00000 40.23249 38.37347 DYNA EXTERN> -157.52550 -1186.44683 0.00000 -154.33475 0.00000 DYNA PRESS> 0.00000 -117.02718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.90094 252.12395 -1238.02489 305.35389 DYNA PROP> 20.65754 -982.35106 258.81779 3.54988 175.54077 DYNA INTERN> 75.61958 106.05666 0.00000 40.23249 38.37347 DYNA EXTERN> -157.52550 -1186.44683 0.00000 -154.33475 0.00000 DYNA PRESS> 0.00000 -117.02718 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 -984.87254 231.88678 -1216.75932 280.84413 DYNA PROP> 21.96588 -983.40643 239.51805 1.46610 708.50787 DYNA INTERN> 90.54743 108.33314 0.00000 40.32794 36.29781 DYNA EXTERN> -156.64894 -1180.87277 0.00000 -154.74393 0.00000 DYNA PRESS> 0.00000 -472.33858 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 -986.10194 266.23501 -1252.33695 322.44417 DYNA PROP> 20.51467 -983.28148 272.59833 2.82046 557.48041 DYNA INTERN> 85.11176 101.67112 0.00000 35.00142 32.85400 DYNA EXTERN> -157.98338 -1196.34696 0.00000 -152.64491 0.00000 DYNA PRESS> 0.00000 -371.65361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.10194 266.23501 -1252.33695 322.44417 DYNA PROP> 20.51467 -984.20665 272.59833 1.89529 557.48041 DYNA INTERN> 85.11176 101.67112 0.00000 35.00142 32.85400 DYNA EXTERN> -157.98338 -1196.34696 0.00000 -152.64491 0.00000 DYNA PRESS> 0.00000 -371.65361 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 -985.74148 243.78546 -1229.52695 295.25493 DYNA PROP> 20.91585 -983.28862 250.53719 2.45286 374.89886 DYNA INTERN> 82.16362 115.28893 0.00000 43.99932 34.21211 DYNA EXTERN> -171.27515 -1181.25835 0.00000 -152.65742 0.00000 DYNA PRESS> 0.00000 -249.93257 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 -986.13926 250.83069 -1236.96995 303.78759 DYNA PROP> 19.96866 -983.36422 257.02994 2.77504 91.17150 DYNA INTERN> 72.81423 107.79246 0.00000 40.59443 40.82229 DYNA EXTERN> -160.63945 -1185.05330 0.00000 -153.30061 0.00000 DYNA PRESS> 0.00000 -60.78100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.13926 250.83069 -1236.96995 303.78759 DYNA PROP> 19.96866 -986.54321 257.02994 -0.40395 91.17150 DYNA INTERN> 72.81423 107.79246 0.00000 40.59443 40.82229 DYNA EXTERN> -160.63945 -1185.05330 0.00000 -153.30061 0.00000 DYNA PRESS> 0.00000 -60.78100 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 -985.85489 250.19828 -1236.05316 303.02166 DYNA PROP> 20.52380 -983.14547 256.49434 2.70941 55.59138 DYNA INTERN> 73.08244 106.26068 0.00000 45.40811 34.40237 DYNA EXTERN> -153.26892 -1191.37968 0.00000 -150.55818 0.00000 DYNA PRESS> 0.00000 -37.06092 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 -986.13123 257.47769 -1243.60893 311.83795 DYNA PROP> 20.28831 -983.17476 263.71941 2.95647 -284.36968 DYNA INTERN> 75.61180 115.56037 0.00000 33.90404 28.77620 DYNA EXTERN> -153.60335 -1195.83972 0.00000 -148.01826 0.00000 DYNA PRESS> 0.00000 189.57979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.59591 243.39323 -1228.98914 294.77989 AVER PROP> 21.10296 -983.29367 250.29504 2.30223 252.96931 AVER INTERN> 80.00553 111.99508 0.00000 40.11389 35.75869 AVER EXTERN> -159.80890 -1184.58933 0.00000 -152.46409 0.00000 AVER PRESS> 0.00000 -168.64621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 164.00000 0.38007 8.77822 9.02652 10.63153 FLUC PROP> 0.63716 0.05980 8.55084 0.41007 279.52297 FLUC INTERN> 6.15360 6.73268 0.00000 4.35412 4.05817 FLUC EXTERN> 7.14712 7.60613 0.00000 1.86317 0.00000 FLUC PRESS> 0.00000 186.34865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66023362E-05 1.66023362E-05 E AT STEP 0 : -983.30198 -983.30198 CORR. COEFFICIENT : 8.01430361E-02 8.01430361E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.13123 257.47769 -1243.60893 311.83795 DYNA PROP> 20.28831 -983.23181 263.71941 2.89942 -284.36968 DYNA INTERN> 75.61180 115.56037 0.00000 33.90404 28.77620 DYNA EXTERN> -153.60335 -1195.83972 0.00000 -148.01826 0.00000 DYNA PRESS> 0.00000 189.57979 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 -985.33999 238.78269 -1224.12268 289.19594 DYNA PROP> 21.25653 -983.29917 246.01063 2.04082 285.27965 DYNA INTERN> 81.74784 117.92371 0.00000 40.26673 39.02894 DYNA EXTERN> -172.55766 -1180.38042 0.00000 -150.15182 0.00000 DYNA PRESS> 0.00000 -190.18643 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 -985.70577 251.62730 -1237.33307 304.75239 DYNA PROP> 20.91236 -983.22581 258.36060 2.47996 312.56108 DYNA INTERN> 74.95255 114.89178 0.00000 40.06390 34.92347 DYNA EXTERN> -175.50877 -1176.41575 0.00000 -150.24026 0.00000 DYNA PRESS> 0.00000 -208.37405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.70577 251.62730 -1237.33307 304.75239 DYNA PROP> 20.91236 -981.29748 258.36060 4.40828 312.56108 DYNA INTERN> 74.95255 114.89178 0.00000 40.06390 34.92347 DYNA EXTERN> -175.50877 -1176.41575 0.00000 -150.24026 0.00000 DYNA PRESS> 0.00000 -208.37405 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 -985.22373 239.59827 -1224.82200 290.18372 DYNA PROP> 21.58397 -983.25202 246.82565 1.97171 284.75101 DYNA INTERN> 84.43177 121.25743 0.00000 32.26780 35.77791 DYNA EXTERN> -162.98727 -1187.36404 0.00000 -148.20561 0.00000 DYNA PRESS> 0.00000 -189.83400 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 -986.04085 245.57116 -1231.61201 297.41764 DYNA PROP> 19.93373 -983.29347 252.05861 2.74738 548.54975 DYNA INTERN> 70.66858 120.42485 0.00000 41.80178 37.34005 DYNA EXTERN> -164.20083 -1185.00479 0.00000 -152.64165 0.00000 DYNA PRESS> 0.00000 -365.69984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.04085 245.57116 -1231.61201 297.41764 DYNA PROP> 19.93373 -984.57886 252.05861 1.46199 548.54975 DYNA INTERN> 70.66858 120.42485 0.00000 41.80178 37.34005 DYNA EXTERN> -164.20083 -1185.00479 0.00000 -152.64165 0.00000 DYNA PRESS> 0.00000 -365.69984 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 -985.97455 249.49713 -1235.47168 302.17249 DYNA PROP> 20.74062 -983.25365 255.99926 2.72090 687.62048 DYNA INTERN> 83.73744 108.23099 0.00000 41.91577 30.88818 DYNA EXTERN> -172.06842 -1176.37155 0.00000 -151.80409 0.00000 DYNA PRESS> 0.00000 -458.41365 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 -985.81909 256.40857 -1242.22766 310.54311 DYNA PROP> 20.46885 -983.19657 263.00529 2.62253 216.65373 DYNA INTERN> 80.36826 102.52464 0.00000 43.41798 36.08913 DYNA EXTERN> -163.99994 -1190.80254 0.00000 -149.82520 0.00000 DYNA PRESS> 0.00000 -144.43582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.81909 256.40857 -1242.22766 310.54311 DYNA PROP> 20.46885 -984.22402 263.00529 1.59507 216.65373 DYNA INTERN> 80.36826 102.52464 0.00000 43.41798 36.08913 DYNA EXTERN> -163.99994 -1190.80254 0.00000 -149.82520 0.00000 DYNA PRESS> 0.00000 -144.43582 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 -985.60413 246.28408 -1231.88821 298.28108 DYNA PROP> 20.94504 -983.32772 253.08494 2.27641 454.93969 DYNA INTERN> 81.66919 104.05721 0.00000 40.24341 39.22555 DYNA EXTERN> -162.82385 -1182.75558 0.00000 -151.50414 0.00000 DYNA PRESS> 0.00000 -303.29312 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 -986.14748 248.98896 -1235.13644 301.55703 DYNA PROP> 20.17043 -983.35639 255.21256 2.79109 366.57735 DYNA INTERN> 69.44994 108.28996 0.00000 44.34199 37.74264 DYNA EXTERN> -164.33558 -1174.85664 0.00000 -155.76875 0.00000 DYNA PRESS> 0.00000 -244.38490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.14748 248.98896 -1235.13644 301.55703 DYNA PROP> 20.17043 -984.52584 255.21256 1.62164 366.57735 DYNA INTERN> 69.44994 108.28996 0.00000 44.34199 37.74264 DYNA EXTERN> -164.33558 -1174.85664 0.00000 -155.76875 0.00000 DYNA PRESS> 0.00000 -244.38490 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 -985.66371 237.64569 -1223.30940 287.81889 DYNA PROP> 20.76458 -983.28096 244.35976 2.38275 31.41939 DYNA INTERN> 76.92455 106.17392 0.00000 39.45524 36.83850 DYNA EXTERN> -150.18350 -1176.97689 0.00000 -155.54121 0.00000 DYNA PRESS> 0.00000 -20.94626 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 -986.00231 250.79454 -1236.79685 303.74381 DYNA PROP> 20.14204 -983.19478 257.28105 2.80753 290.07981 DYNA INTERN> 68.18538 114.17794 0.00000 36.25856 34.15225 DYNA EXTERN> -159.04878 -1174.22708 0.00000 -156.29513 0.00000 DYNA PRESS> 0.00000 -193.38654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.57581 244.94759 -1230.52341 296.66242 AVER PROP> 20.89478 -983.28564 251.81869 2.29017 255.92682 AVER INTERN> 78.52345 112.96210 0.00000 39.15627 36.94457 AVER EXTERN> -162.53216 -1183.86590 0.00000 -151.71173 0.00000 AVER PRESS> 0.00000 -170.61788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 166.00000 0.33022 7.94164 8.15425 9.61832 FLUC PROP> 0.56154 0.05885 7.75107 0.35672 250.46219 FLUC INTERN> 5.66838 6.72414 0.00000 4.24781 3.86392 FLUC EXTERN> 6.42999 6.59493 0.00000 3.02742 0.00000 FLUC PRESS> 0.00000 166.97480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.00596402E-05 -9.00596402E-05 E AT STEP 0 : -983.24057 -983.24057 CORR. COEFFICIENT : -0.44173192 -0.44173192 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.00231 250.79454 -1236.79685 303.74381 DYNA PROP> 20.14204 -983.22599 257.28105 2.77632 290.07981 DYNA INTERN> 68.18538 114.17794 0.00000 36.25856 34.15225 DYNA EXTERN> -159.04878 -1174.22708 0.00000 -156.29513 0.00000 DYNA PRESS> 0.00000 -193.38654 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 -985.97348 249.38239 -1235.35586 302.03352 DYNA PROP> 20.54595 -983.16033 255.95659 2.81315 369.03933 DYNA INTERN> 82.55910 111.45333 0.00000 39.34634 35.08705 DYNA EXTERN> -168.42015 -1178.87172 0.00000 -156.50981 0.00000 DYNA PRESS> 0.00000 -246.02622 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 -985.24009 232.05261 -1217.29269 281.04496 DYNA PROP> 20.38715 -983.16518 239.09229 2.07491 -201.14877 DYNA INTERN> 77.56917 126.35684 0.00000 48.04696 36.35383 DYNA EXTERN> -168.89304 -1182.98009 0.00000 -153.74636 0.00000 DYNA PRESS> 0.00000 134.09918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.24009 232.05261 -1217.29269 281.04496 DYNA PROP> 20.38715 -983.87417 239.09229 1.36592 -201.14877 DYNA INTERN> 77.56917 126.35684 0.00000 48.04696 36.35383 DYNA EXTERN> -168.89304 -1182.98009 0.00000 -153.74636 0.00000 DYNA PRESS> 0.00000 134.09918 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 -985.27864 235.21293 -1220.49157 284.87251 DYNA PROP> 21.46959 -983.13317 242.43147 2.14547 616.48732 DYNA INTERN> 91.64172 115.64409 0.00000 32.41108 35.34983 DYNA EXTERN> -170.98996 -1169.00585 0.00000 -155.54249 0.00000 DYNA PRESS> 0.00000 -410.99155 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 -985.33874 243.46052 -1228.79926 294.86139 DYNA PROP> 20.95663 -983.16298 250.62193 2.17577 549.20129 DYNA INTERN> 82.11651 121.73771 0.00000 34.68095 30.65769 DYNA EXTERN> -166.05591 -1176.28874 0.00000 -155.64746 0.00000 DYNA PRESS> 0.00000 -366.13419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.33874 243.46052 -1228.79926 294.86139 DYNA PROP> 20.95663 -984.06750 250.62193 1.27124 549.20129 DYNA INTERN> 82.11651 121.73771 0.00000 34.68095 30.65769 DYNA EXTERN> -166.05591 -1176.28874 0.00000 -155.64746 0.00000 DYNA PRESS> 0.00000 -366.13419 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 -984.88994 237.75099 -1222.64092 287.94642 DYNA PROP> 22.39446 -983.14242 245.47351 1.74751 819.74178 DYNA INTERN> 95.13038 104.85423 0.00000 34.21214 39.76587 DYNA EXTERN> -162.28621 -1181.79465 0.00000 -152.52270 0.00000 DYNA PRESS> 0.00000 -546.49452 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 -984.78884 221.71315 -1206.50198 268.52258 DYNA PROP> 22.03331 -983.13660 229.51535 1.65224 683.14760 DYNA INTERN> 81.18533 119.35749 0.00000 43.51109 41.72882 DYNA EXTERN> -162.27347 -1178.26958 0.00000 -151.74166 0.00000 DYNA PRESS> 0.00000 -455.43173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.78884 221.71315 -1206.50198 268.52258 DYNA PROP> 22.03331 -982.98865 229.51535 1.80019 683.14760 DYNA INTERN> 81.18533 119.35749 0.00000 43.51109 41.72882 DYNA EXTERN> -162.27347 -1178.26958 0.00000 -151.74166 0.00000 DYNA PRESS> 0.00000 -455.43173 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 -985.65097 251.67156 -1237.32254 304.80600 DYNA PROP> 20.48152 -983.11276 258.34289 2.53822 291.74462 DYNA INTERN> 73.89154 107.50498 0.00000 45.72763 27.51141 DYNA EXTERN> -173.16456 -1170.61624 0.00000 -148.17730 0.00000 DYNA PRESS> 0.00000 -194.49642 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 -985.77248 249.13811 -1234.91059 301.73766 DYNA PROP> 20.35965 -983.17387 255.68493 2.59861 -215.68038 DYNA INTERN> 64.86916 115.09388 0.00000 38.98049 32.27343 DYNA EXTERN> -158.33869 -1179.63328 0.00000 -148.15557 0.00000 DYNA PRESS> 0.00000 143.78692 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> 83800 167.60000 -985.77248 249.13811 -1234.91059 301.73766 DYNA PROP> 20.35965 -984.45246 255.68493 1.32002 -215.68038 DYNA INTERN> 64.86916 115.09388 0.00000 38.98049 32.27343 DYNA EXTERN> -158.33869 -1179.63328 0.00000 -148.15557 0.00000 DYNA PRESS> 0.00000 143.78692 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 -985.27309 240.73397 -1226.00706 291.55919 DYNA PROP> 21.67879 -983.19679 248.01608 2.07631 591.91166 DYNA INTERN> 80.33548 111.73296 0.00000 43.94966 39.86781 DYNA EXTERN> -174.05911 -1176.96690 0.00000 -150.86697 0.00000 DYNA PRESS> 0.00000 -394.60777 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 -985.65301 244.57854 -1230.23155 296.21545 DYNA PROP> 20.87721 -983.15735 251.42758 2.49566 84.69601 DYNA INTERN> 80.17015 112.68064 0.00000 34.89083 39.36381 DYNA EXTERN> -168.97922 -1181.62458 0.00000 -146.73319 0.00000 DYNA PRESS> 0.00000 -56.46401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.47519 244.69181 -1230.16700 296.35264 AVER PROP> 21.13437 -983.13955 251.70065 2.33564 247.11063 AVER INTERN> 79.45182 114.63318 0.00000 38.33614 36.14886 AVER EXTERN> -165.29266 -1181.17718 0.00000 -152.26716 0.00000 AVER PRESS> 0.00000 -164.74042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 168.00000 0.33687 8.37929 8.59731 10.14838 FLUC PROP> 0.56485 0.06999 8.16822 0.36384 262.99970 FLUC INTERN> 5.83320 6.89131 0.00000 3.66087 4.09777 FLUC EXTERN> 6.87609 7.55920 0.00000 3.22502 0.00000 FLUC PRESS> 0.00000 175.33313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04920816E-05 3.04920816E-05 E AT STEP 0 : -983.15481 -983.15481 CORR. COEFFICIENT : 0.12575909 0.12575909 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.65301 244.57854 -1230.23155 296.21545 DYNA PROP> 20.87721 -983.96587 251.42758 1.68714 84.69601 DYNA INTERN> 80.17015 112.68064 0.00000 34.89083 39.36381 DYNA EXTERN> -168.97922 -1181.62458 0.00000 -146.73319 0.00000 DYNA PRESS> 0.00000 -56.46401 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 -985.48501 234.17676 -1219.66177 283.61759 DYNA PROP> 21.25209 -983.10098 241.30537 2.38403 522.82001 DYNA INTERN> 91.04705 115.14135 0.00000 44.60394 41.16909 DYNA EXTERN> -171.44374 -1192.48331 0.00000 -147.69615 0.00000 DYNA PRESS> 0.00000 -348.54668 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 -985.02981 228.86082 -1213.89063 277.17931 DYNA PROP> 22.00081 -983.18488 236.34544 1.84493 581.15549 DYNA INTERN> 88.48183 122.07352 0.00000 43.22847 37.43197 DYNA EXTERN> -176.47041 -1175.17040 0.00000 -153.46561 0.00000 DYNA PRESS> 0.00000 -387.43699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02981 228.86082 -1213.89063 277.17931 DYNA PROP> 22.00081 -982.83489 236.34544 2.19492 581.15549 DYNA INTERN> 88.48183 122.07352 0.00000 43.22847 37.43197 DYNA EXTERN> -176.47041 -1175.17040 0.00000 -153.46561 0.00000 DYNA PRESS> 0.00000 -387.43699 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 -985.53164 247.60704 -1233.13868 299.88335 DYNA PROP> 20.96246 -983.20316 254.44112 2.32848 209.17501 DYNA INTERN> 81.34977 99.71132 0.00000 40.09509 33.95557 DYNA EXTERN> -160.01371 -1169.89810 0.00000 -158.33863 0.00000 DYNA PRESS> 0.00000 -139.45000 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 -985.50446 243.99047 -1229.49493 295.50322 DYNA PROP> 21.02676 -983.30421 250.85774 2.20025 493.04510 DYNA INTERN> 88.70962 107.15570 0.00000 41.13037 40.29818 DYNA EXTERN> -171.44143 -1176.51432 0.00000 -158.83304 0.00000 DYNA PRESS> 0.00000 -328.69673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.50446 243.99047 -1229.49493 295.50322 DYNA PROP> 21.02676 -983.25379 250.85774 2.25067 493.04510 DYNA INTERN> 88.70962 107.15570 0.00000 41.13037 40.29818 DYNA EXTERN> -171.44143 -1176.51432 0.00000 -158.83304 0.00000 DYNA PRESS> 0.00000 -328.69673 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 -984.99750 235.99211 -1220.98961 285.81620 DYNA PROP> 22.23167 -983.36120 243.46158 1.63631 111.79773 DYNA INTERN> 90.11980 119.53207 0.00000 41.15595 31.87958 DYNA EXTERN> -168.42000 -1179.85737 0.00000 -155.39965 0.00000 DYNA PRESS> 0.00000 -74.53182 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 -985.86004 256.38154 -1242.24158 310.51037 DYNA PROP> 20.41945 -983.06762 262.97049 2.79243 -190.18209 DYNA INTERN> 76.72330 106.92930 0.00000 44.39203 40.44432 DYNA EXTERN> -167.86054 -1191.16212 0.00000 -151.70787 0.00000 DYNA PRESS> 0.00000 126.78806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.86004 256.38154 -1242.24158 310.51037 DYNA PROP> 20.41945 -980.81871 262.97049 5.04134 -190.18209 DYNA INTERN> 76.72330 106.92930 0.00000 44.39203 40.44432 DYNA EXTERN> -167.86054 -1191.16212 0.00000 -151.70787 0.00000 DYNA PRESS> 0.00000 126.78806 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 -985.59405 250.81241 -1236.40646 303.76545 DYNA PROP> 20.84239 -983.08545 257.53969 2.50861 494.19621 DYNA INTERN> 83.69183 95.65744 0.00000 41.31431 38.00582 DYNA EXTERN> -164.70324 -1180.36387 0.00000 -150.00874 0.00000 DYNA PRESS> 0.00000 -329.46414 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 -985.86692 247.94802 -1233.81495 300.29632 DYNA PROP> 20.23953 -983.06043 254.29734 2.80649 83.58271 DYNA INTERN> 74.88640 121.87106 0.00000 48.62532 35.83053 DYNA EXTERN> -170.38662 -1195.71591 0.00000 -148.92572 0.00000 DYNA PRESS> 0.00000 -55.72181 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> 84800 169.60000 -985.86692 247.94802 -1233.81495 300.29632 DYNA PROP> 20.23953 -984.40918 254.29734 1.45774 83.58271 DYNA INTERN> 74.88640 121.87106 0.00000 48.62532 35.83053 DYNA EXTERN> -170.38662 -1195.71591 0.00000 -148.92572 0.00000 DYNA PRESS> 0.00000 -55.72181 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 -985.05401 245.72710 -1230.78111 297.60650 DYNA PROP> 20.92119 -983.09750 252.74557 1.95651 251.86449 DYNA INTERN> 83.56584 122.49612 0.00000 41.14272 31.63006 DYNA EXTERN> -175.85147 -1182.92549 0.00000 -150.83889 0.00000 DYNA PRESS> 0.00000 -167.90966 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 -985.46926 244.33298 -1229.80224 295.91805 DYNA PROP> 20.97177 -983.09302 251.05065 2.37624 124.71410 DYNA INTERN> 75.97922 113.92487 0.00000 44.16166 36.83502 DYNA EXTERN> -166.60573 -1183.33979 0.00000 -150.75748 0.00000 DYNA PRESS> 0.00000 -83.14273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.47002 245.46401 -1230.93402 297.28786 AVER PROP> 20.99226 -983.16458 252.37941 2.30543 239.74517 AVER INTERN> 79.51614 115.36228 0.00000 41.85146 35.40449 AVER EXTERN> -169.95524 -1180.79245 0.00000 -152.32070 0.00000 AVER PRESS> 0.00000 -159.83011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 170.00000 0.37760 8.43609 8.65221 10.21717 FLUC PROP> 0.59180 0.09200 8.22063 0.39967 246.21628 FLUC INTERN> 5.92280 7.07152 0.00000 4.05529 4.01785 FLUC EXTERN> 6.83576 7.48661 0.00000 4.00467 0.00000 FLUC PRESS> 0.00000 164.14419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15672360E-04 1.15672360E-04 E AT STEP 0 : -983.22248 -983.22248 CORR. COEFFICIENT : 0.36296819 0.36296819 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.46926 244.33298 -1229.80224 295.91805 DYNA PROP> 20.97177 -982.87482 251.05065 2.59444 124.71410 DYNA INTERN> 75.97922 113.92487 0.00000 44.16166 36.83502 DYNA EXTERN> -166.60573 -1183.33979 0.00000 -150.75748 0.00000 DYNA PRESS> 0.00000 -83.14273 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 -985.40326 240.56239 -1225.96564 291.35138 DYNA PROP> 20.72542 -983.07395 247.39424 2.32931 271.96890 DYNA INTERN> 79.44352 122.64897 0.00000 46.25421 30.39881 DYNA EXTERN> -169.05593 -1183.59160 0.00000 -152.06361 0.00000 DYNA PRESS> 0.00000 -181.31260 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 -985.42725 254.60642 -1240.03367 308.36047 DYNA PROP> 20.48880 -983.14034 261.42890 2.28692 138.89024 DYNA INTERN> 74.77529 114.29191 0.00000 41.63006 35.12152 DYNA EXTERN> -171.80494 -1183.32868 0.00000 -150.71884 0.00000 DYNA PRESS> 0.00000 -92.59350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.42725 254.60642 -1240.03367 308.36047 DYNA PROP> 20.48880 -984.21515 261.42890 1.21210 138.89024 DYNA INTERN> 74.77529 114.29191 0.00000 41.63006 35.12152 DYNA EXTERN> -171.80494 -1183.32868 0.00000 -150.71884 0.00000 DYNA PRESS> 0.00000 -92.59350 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 -985.84428 250.66232 -1236.50660 303.58368 DYNA PROP> 20.08943 -983.26439 257.19285 2.57990 216.53459 DYNA INTERN> 72.63034 113.81961 0.00000 46.49580 37.96870 DYNA EXTERN> -176.83267 -1176.90225 0.00000 -153.68612 0.00000 DYNA PRESS> 0.00000 -144.35639 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 -984.45765 225.43316 -1209.89081 273.02798 DYNA PROP> 22.14484 -983.28008 233.37098 1.17756 327.41725 DYNA INTERN> 74.11163 124.57214 0.00000 45.67875 44.27065 DYNA EXTERN> -170.20057 -1174.86522 0.00000 -153.45818 0.00000 DYNA PRESS> 0.00000 -218.27817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.45765 225.43316 -1209.89081 273.02798 DYNA PROP> 22.14484 -980.91882 233.37098 3.53883 327.41725 DYNA INTERN> 74.11163 124.57214 0.00000 45.67875 44.27065 DYNA EXTERN> -170.20057 -1174.86522 0.00000 -153.45818 0.00000 DYNA PRESS> 0.00000 -218.27817 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 -985.52116 242.50121 -1228.02236 293.69954 DYNA PROP> 20.41496 -983.12105 249.35250 2.40010 644.45033 DYNA INTERN> 79.21273 125.91841 0.00000 47.03256 37.19573 DYNA EXTERN> -175.90900 -1188.01835 0.00000 -153.45445 0.00000 DYNA PRESS> 0.00000 -429.63355 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 -984.79799 241.92055 -1226.71854 292.99629 DYNA PROP> 20.98976 -983.15989 249.25219 1.63810 115.69492 DYNA INTERN> 84.20307 118.87452 0.00000 43.40533 29.68277 DYNA EXTERN> -158.63504 -1196.93884 0.00000 -147.31035 0.00000 DYNA PRESS> 0.00000 -77.12994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.79799 241.92055 -1226.71854 292.99629 DYNA PROP> 20.98976 -984.57437 249.25219 0.22362 115.69492 DYNA INTERN> 84.20307 118.87452 0.00000 43.40533 29.68277 DYNA EXTERN> -158.63504 -1196.93884 0.00000 -147.31035 0.00000 DYNA PRESS> 0.00000 -77.12994 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 -985.57601 260.72464 -1246.30065 315.77042 DYNA PROP> 20.37257 -983.12277 267.28770 2.45324 349.35502 DYNA INTERN> 73.20453 108.19953 0.00000 47.49292 32.77010 DYNA EXTERN> -168.75985 -1189.32268 0.00000 -149.88520 0.00000 DYNA PRESS> 0.00000 -232.90335 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 -985.93951 251.93509 -1237.87460 305.12516 DYNA PROP> 19.62566 -983.08761 258.12631 2.85190 348.42712 DYNA INTERN> 68.32049 116.05940 0.00000 50.23613 34.91951 DYNA EXTERN> -182.21972 -1171.54383 0.00000 -153.64658 0.00000 DYNA PRESS> 0.00000 -232.28474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99057 OLD TEMPERATURE - 305.1252 NEW TEMPERATURE - 299.3952 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9257713 VELOCITY : 9.36773281E-15 -3.95237844E-14 -2.76361020E-03 ANGULAR MOMENTUM : -448.25433 -482.69131 -7.10163890E-10 KINETIC ENERGY : 1.34312484E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.56230 246.31230 -1237.87460 298.31525 DYNA PROP> 19.62566 -989.49598 252.50181 2.06632 347.72363 DYNA INTERN> 68.32049 116.05940 0.00000 50.23613 34.91951 DYNA EXTERN> -182.21972 -1171.54383 0.00000 -153.64658 0.00000 DYNA PRESS> 0.00000 -231.81575 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 -991.43269 233.94355 -1225.37624 283.33514 DYNA PROP> 20.37868 -988.89663 240.37872 2.53606 222.83129 DYNA INTERN> 75.32734 118.99959 0.00000 48.62829 38.10142 DYNA EXTERN> -169.36837 -1180.35112 0.00000 -156.71338 0.00000 DYNA PRESS> 0.00000 -148.55419 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 -991.30373 252.51402 -1243.81775 305.82632 DYNA PROP> 21.07109 -988.98975 259.19476 2.31398 959.37748 DYNA INTERN> 80.43955 104.19197 0.00000 47.54155 34.82709 DYNA EXTERN> -174.73465 -1176.94180 0.00000 -159.14145 0.00000 DYNA PRESS> 0.00000 -639.58499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.58917 246.88840 -1233.47757 299.01298 AVER PROP> 20.76511 -984.31310 253.71770 2.27607 263.15739 AVER INTERN> 77.23674 116.91689 0.00000 45.08939 34.01877 AVER EXTERN> -169.34094 -1184.52072 0.00000 -152.87770 0.00000 AVER PRESS> 0.00000 -175.43826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 172.00000 2.31668 8.91529 8.95123 10.79754 FLUC PROP> 0.61693 2.30573 8.71093 0.39933 291.82218 FLUC INTERN> 6.11136 6.88280 0.00000 4.49280 4.25011 FLUC EXTERN> 7.15990 7.10544 0.00000 2.53636 0.00000 FLUC PRESS> 0.00000 194.54812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.48897258E-03 -5.48897258E-03 E AT STEP 0 : -981.56587 -981.56587 CORR. COEFFICIENT : -0.68721332 -0.68721332 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.30373 252.51402 -1243.81775 305.82632 DYNA PROP> 21.07109 -990.04503 259.19476 1.25870 959.37748 DYNA INTERN> 80.43955 104.19197 0.00000 47.54155 34.82709 DYNA EXTERN> -174.73465 -1176.94180 0.00000 -159.14145 0.00000 DYNA PRESS> 0.00000 -639.58499 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 -991.19492 238.99093 -1230.18585 289.44815 DYNA PROP> 21.25659 -988.88247 245.89243 2.31245 283.95978 DYNA INTERN> 86.52487 123.96685 0.00000 39.91854 35.53571 DYNA EXTERN> -177.73233 -1183.48039 0.00000 -154.91910 0.00000 DYNA PRESS> 0.00000 -189.30652 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 -991.22986 229.52708 -1220.75694 277.98624 DYNA PROP> 21.63016 -988.97285 236.58594 2.25701 609.61008 DYNA INTERN> 90.39163 113.87889 0.00000 37.36649 36.06839 DYNA EXTERN> -167.07367 -1174.66505 0.00000 -156.72362 0.00000 DYNA PRESS> 0.00000 -406.40672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.22986 229.52708 -1220.75694 277.98624 DYNA PROP> 21.63016 -984.68376 236.58594 6.54610 609.61008 DYNA INTERN> 90.39163 113.87889 0.00000 37.36649 36.06839 DYNA EXTERN> -167.07367 -1174.66505 0.00000 -156.72362 0.00000 DYNA PRESS> 0.00000 -406.40672 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 -991.80264 251.65537 -1243.45801 304.78639 DYNA PROP> 19.85310 -988.96532 257.85684 2.83732 394.22906 DYNA INTERN> 72.74919 116.38603 0.00000 43.86276 31.27156 DYNA EXTERN> -173.84850 -1173.82577 0.00000 -160.05328 0.00000 DYNA PRESS> 0.00000 -262.81937 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 -991.39268 233.05663 -1224.44931 282.26096 DYNA PROP> 20.54860 -988.78615 239.69223 2.60653 -18.20273 DYNA INTERN> 79.72499 119.48412 0.00000 39.16675 34.85780 DYNA EXTERN> -167.64872 -1175.81944 0.00000 -154.21482 0.00000 DYNA PRESS> 0.00000 12.13515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.39268 233.05663 -1224.44931 282.26096 DYNA PROP> 20.54860 -988.29333 239.69223 3.09935 -18.20273 DYNA INTERN> 79.72499 119.48412 0.00000 39.16675 34.85780 DYNA EXTERN> -167.64872 -1175.81944 0.00000 -154.21482 0.00000 DYNA PRESS> 0.00000 12.13515 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 -990.56918 225.41177 -1215.98096 273.00208 DYNA PROP> 21.51835 -988.97753 232.82539 1.59166 232.19734 DYNA INTERN> 76.96143 127.75537 0.00000 38.83975 34.96330 DYNA EXTERN> -163.67743 -1176.49146 0.00000 -154.33191 0.00000 DYNA PRESS> 0.00000 -154.79823 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 -991.05696 248.92254 -1239.97950 301.47658 DYNA PROP> 20.94718 -988.90301 255.59484 2.15395 86.27829 DYNA INTERN> 73.88277 111.48617 0.00000 47.72513 33.48839 DYNA EXTERN> -172.90262 -1179.33206 0.00000 -154.32727 0.00000 DYNA PRESS> 0.00000 -57.51886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.05696 248.92254 -1239.97950 301.47658 DYNA PROP> 20.94718 -987.68935 255.59484 3.36761 86.27829 DYNA INTERN> 73.88277 111.48617 0.00000 47.72513 33.48839 DYNA EXTERN> -172.90262 -1179.33206 0.00000 -154.32727 0.00000 DYNA PRESS> 0.00000 -57.51886 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 -991.19626 247.71648 -1238.91273 300.01589 DYNA PROP> 20.91094 -988.91887 254.30526 2.27739 597.40156 DYNA INTERN> 74.67936 107.32995 0.00000 41.71740 32.07111 DYNA EXTERN> -165.94727 -1175.52047 0.00000 -153.24280 0.00000 DYNA PRESS> 0.00000 -398.26771 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 -990.98373 247.65193 -1238.63565 299.93771 DYNA PROP> 20.94381 -988.92418 254.53865 2.05955 1151.50736 DYNA INTERN> 79.70227 117.10251 0.00000 39.50122 36.53808 DYNA EXTERN> -170.10152 -1190.69359 0.00000 -150.68462 0.00000 DYNA PRESS> 0.00000 -767.67157 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> 86800 173.60000 -990.98373 247.65193 -1238.63565 299.93771 DYNA PROP> 20.94381 -989.32795 254.53865 1.65578 1151.50736 DYNA INTERN> 79.70227 117.10251 0.00000 39.50122 36.53808 DYNA EXTERN> -170.10152 -1190.69359 0.00000 -150.68462 0.00000 DYNA PRESS> 0.00000 -767.67157 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 -991.12523 244.86540 -1235.99063 296.56287 DYNA PROP> 20.98404 -988.76922 251.73210 2.35601 -82.20897 DYNA INTERN> 77.74262 114.34507 0.00000 40.47070 30.89663 DYNA EXTERN> -174.93103 -1180.09413 0.00000 -144.42049 0.00000 DYNA PRESS> 0.00000 54.80598 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 -991.07878 239.57687 -1230.65566 290.15780 DYNA PROP> 21.28990 -988.84190 246.62879 2.23688 645.87197 DYNA INTERN> 86.14399 109.28038 0.00000 43.58300 36.28015 DYNA EXTERN> -166.84687 -1194.10239 0.00000 -144.99393 0.00000 DYNA PRESS> 0.00000 -430.58131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.17619 242.81915 -1233.99534 294.08460 AVER PROP> 20.83004 -988.91539 249.60085 2.26080 253.29168 AVER INTERN> 77.46112 113.83581 0.00000 42.52408 33.80562 AVER EXTERN> -167.32689 -1181.07362 0.00000 -153.22144 0.00000 AVER PRESS> 0.00000 -168.86112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 174.00000 0.38535 8.57196 8.81044 10.38172 FLUC PROP> 0.67203 0.07954 8.35053 0.41523 248.96366 FLUC INTERN> 6.29111 7.26002 0.00000 4.36671 3.61691 FLUC EXTERN> 6.24701 8.41977 0.00000 4.75150 0.00000 FLUC PRESS> 0.00000 165.97577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54239671E-04 1.54239671E-04 E AT STEP 0 : -988.99259 -988.99259 CORR. COEFFICIENT : 0.55978396 0.55978396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.07878 239.57687 -1230.65566 290.15780 DYNA PROP> 21.28990 -988.40665 246.62879 2.67213 645.87197 DYNA INTERN> 86.14399 109.28038 0.00000 43.58300 36.28015 DYNA EXTERN> -166.84687 -1194.10239 0.00000 -144.99393 0.00000 DYNA PRESS> 0.00000 -430.58131 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 -990.89501 247.39049 -1238.28550 299.62108 DYNA PROP> 21.91257 -988.81355 254.74309 2.08146 -26.23555 DYNA INTERN> 79.99750 109.85738 0.00000 38.00515 32.21952 DYNA EXTERN> -157.55564 -1195.54155 0.00000 -145.26787 0.00000 DYNA PRESS> 0.00000 17.49037 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 -991.11388 246.08247 -1237.19636 298.03691 DYNA PROP> 20.96177 -988.83727 252.81848 2.27662 106.48525 DYNA INTERN> 78.32248 119.06303 0.00000 43.75675 33.41903 DYNA EXTERN> -173.88755 -1187.31242 0.00000 -150.55768 0.00000 DYNA PRESS> 0.00000 -70.99017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.11388 246.08247 -1237.19636 298.03691 DYNA PROP> 20.96177 -989.27781 252.81848 1.83607 106.48525 DYNA INTERN> 78.32248 119.06303 0.00000 43.75675 33.41903 DYNA EXTERN> -173.88755 -1187.31242 0.00000 -150.55768 0.00000 DYNA PRESS> 0.00000 -70.99017 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 -990.40286 224.72026 -1215.12312 272.16457 DYNA PROP> 21.81114 -989.05367 232.25872 1.34919 386.10505 DYNA INTERN> 83.84995 119.92406 0.00000 40.93592 37.17916 DYNA EXTERN> -158.76674 -1184.41135 0.00000 -153.83412 0.00000 DYNA PRESS> 0.00000 -257.40337 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 -991.32745 241.15718 -1232.48463 292.07175 DYNA PROP> 20.92636 -988.94840 247.76174 2.37906 339.09249 DYNA INTERN> 83.79422 111.88878 0.00000 41.01117 27.77695 DYNA EXTERN> -165.75889 -1176.19808 0.00000 -154.99878 0.00000 DYNA PRESS> 0.00000 -226.06166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32745 241.15718 -1232.48463 292.07175 DYNA PROP> 20.92636 -988.09666 247.76174 3.23080 339.09249 DYNA INTERN> 83.79422 111.88878 0.00000 41.01117 27.77695 DYNA EXTERN> -165.75889 -1176.19808 0.00000 -154.99878 0.00000 DYNA PRESS> 0.00000 -226.06166 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 -991.43205 251.17666 -1242.60871 304.20661 DYNA PROP> 20.43561 -988.87657 257.55291 2.55547 45.07937 DYNA INTERN> 74.84622 106.74964 0.00000 34.22947 33.40682 DYNA EXTERN> -156.86780 -1181.86180 0.00000 -153.11125 0.00000 DYNA PRESS> 0.00000 -30.05291 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 -991.47060 248.52441 -1239.99502 300.99440 DYNA PROP> 20.34954 -988.76068 254.86270 2.70993 306.12593 DYNA INTERN> 74.05850 117.14160 0.00000 37.87643 34.78780 DYNA EXTERN> -170.71956 -1182.21424 0.00000 -150.92554 0.00000 DYNA PRESS> 0.00000 -204.08396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.47060 248.52441 -1239.99502 300.99440 DYNA PROP> 20.34954 -989.69677 254.86270 1.77383 306.12593 DYNA INTERN> 74.05850 117.14160 0.00000 37.87643 34.78780 DYNA EXTERN> -170.71956 -1182.21424 0.00000 -150.92554 0.00000 DYNA PRESS> 0.00000 -204.08396 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 -991.17912 242.79052 -1233.96965 294.04994 DYNA PROP> 21.11395 -988.73884 249.58935 2.44029 697.67140 DYNA INTERN> 88.09700 109.24758 0.00000 42.55085 35.08896 DYNA EXTERN> -178.25946 -1176.65897 0.00000 -154.03560 0.00000 DYNA PRESS> 0.00000 -465.11427 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 -991.77986 260.56449 -1252.34434 315.57645 DYNA PROP> 20.27451 -988.69290 266.84938 3.08696 322.34291 DYNA INTERN> 88.50650 105.02196 0.00000 30.51895 29.48100 DYNA EXTERN> -172.48660 -1179.02298 0.00000 -154.36317 0.00000 DYNA PRESS> 0.00000 -214.89527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.77986 260.56449 -1252.34434 315.57645 DYNA PROP> 20.27451 -988.42429 266.84938 3.35557 322.34291 DYNA INTERN> 88.50650 105.02196 0.00000 30.51895 29.48100 DYNA EXTERN> -172.48660 -1179.02298 0.00000 -154.36317 0.00000 DYNA PRESS> 0.00000 -214.89527 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 -990.92582 240.69008 -1231.61590 291.50604 DYNA PROP> 21.64529 -988.80620 247.72314 2.11962 467.46293 DYNA INTERN> 89.09241 109.08450 0.00000 40.59019 34.55721 DYNA EXTERN> -172.91493 -1177.81886 0.00000 -154.20642 0.00000 DYNA PRESS> 0.00000 -311.64195 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 -991.43445 246.46307 -1237.89752 298.49786 DYNA PROP> 20.83058 -988.85133 253.04379 2.58312 285.83476 DYNA INTERN> 79.67183 112.02040 0.00000 37.55580 36.00990 DYNA EXTERN> -156.64597 -1193.01437 0.00000 -153.49511 0.00000 DYNA PRESS> 0.00000 -190.55651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.12095 244.15879 -1235.27974 295.70708 AVER PROP> 20.94763 -988.84264 250.99214 2.27831 242.39266 AVER INTERN> 78.23266 114.25327 0.00000 39.40193 34.65835 AVER EXTERN> -165.99213 -1183.93680 0.00000 -151.89702 0.00000 AVER PRESS> 0.00000 -161.59511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 176.00000 0.34021 8.36403 8.56814 10.12989 FLUC PROP> 0.57429 0.08732 8.15985 0.36441 261.52323 FLUC INTERN> 5.59166 6.84268 0.00000 4.11554 4.19903 FLUC EXTERN> 7.88834 8.21102 0.00000 3.34205 0.00000 FLUC PRESS> 0.00000 174.34882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12724336E-04 1.12724336E-04 E AT STEP 0 : -988.89906 -988.89906 CORR. COEFFICIENT : 0.37265620 0.37265620 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.43445 246.46307 -1237.89752 298.49786 DYNA PROP> 20.83058 -988.16819 253.04379 3.26626 285.83476 DYNA INTERN> 79.67183 112.02040 0.00000 37.55580 36.00990 DYNA EXTERN> -156.64597 -1193.01437 0.00000 -153.49511 0.00000 DYNA PRESS> 0.00000 -190.55651 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 -991.06107 238.29069 -1229.35176 288.60007 DYNA PROP> 20.81102 -988.79983 245.19371 2.26123 405.57092 DYNA INTERN> 81.50558 110.09056 0.00000 41.12459 41.48608 DYNA EXTERN> -168.45346 -1178.72451 0.00000 -156.38059 0.00000 DYNA PRESS> 0.00000 -270.38061 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 -991.13492 244.05723 -1235.19215 295.58408 DYNA PROP> 21.05228 -988.85100 251.03523 2.28391 753.42108 DYNA INTERN> 82.39434 101.85786 0.00000 44.83303 36.76050 DYNA EXTERN> -164.84070 -1179.53126 0.00000 -156.66592 0.00000 DYNA PRESS> 0.00000 -502.28072 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> 88200 176.40000 -991.13492 244.05723 -1235.19215 295.58408 DYNA PROP> 21.05228 -988.19366 251.03523 2.94126 753.42108 DYNA INTERN> 82.39434 101.85786 0.00000 44.83303 36.76050 DYNA EXTERN> -164.84070 -1179.53126 0.00000 -156.66592 0.00000 DYNA PRESS> 0.00000 -502.28072 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 -991.37852 243.13730 -1234.51582 294.46993 DYNA PROP> 20.26886 -988.79236 249.63256 2.58616 618.84888 DYNA INTERN> 84.14727 103.50444 0.00000 39.65850 37.01093 DYNA EXTERN> -163.42168 -1180.38463 0.00000 -155.03064 0.00000 DYNA PRESS> 0.00000 -412.56592 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 -990.66380 240.14068 -1230.80448 290.84064 DYNA PROP> 21.46629 -988.89729 247.28171 1.76651 214.19028 DYNA INTERN> 79.88326 104.95922 0.00000 35.25441 34.15301 DYNA EXTERN> -161.60860 -1171.27010 0.00000 -152.17568 0.00000 DYNA PRESS> 0.00000 -142.79352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03515 OLD TEMPERATURE - 290.8406 NEW TEMPERATURE - 311.6460 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.0319808 VELOCITY : -7.81349371E-16 -3.97110646E-14 -1.16739703E-02 ANGULAR MOMENTUM : 59.413269 156.61470 -3.08095333E-10 KINETIC ENERGY : 0.23966244 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.77797 257.02651 -1230.80448 311.29152 DYNA PROP> 21.46629 -971.39667 264.17116 2.38129 216.04577 DYNA INTERN> 79.88326 104.95922 0.00000 35.25441 34.15301 DYNA EXTERN> -161.60860 -1171.27010 0.00000 -152.17568 0.00000 DYNA PRESS> 0.00000 -144.03051 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 -974.47240 248.92146 -1223.39386 301.47527 DYNA PROP> 20.60091 -971.45500 255.31142 3.01741 -79.51952 DYNA INTERN> 77.15816 114.36743 0.00000 40.42059 39.02840 DYNA EXTERN> -170.43743 -1173.83806 0.00000 -150.09296 0.00000 DYNA PRESS> 0.00000 53.01301 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 -973.84567 249.07716 -1222.92282 301.66384 DYNA PROP> 21.43012 -971.52161 256.09279 2.32405 478.48611 DYNA INTERN> 85.08394 111.20367 0.00000 41.04376 37.87981 DYNA EXTERN> -161.39023 -1186.29278 0.00000 -150.45099 0.00000 DYNA PRESS> 0.00000 -318.99074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98723 OLD TEMPERATURE - 301.6638 NEW TEMPERATURE - 294.0061 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.0060543 VELOCITY : 2.26617517E-15 -2.18555600E-15 6.57345892E-03 ANGULAR MOMENTUM : -3.3022558 70.937321 2.52314560E-11 KINETIC ENERGY : 7.59889975E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.25617 242.66665 -1222.92282 293.89991 DYNA PROP> 21.43012 -977.91775 249.68121 2.33842 477.80602 DYNA INTERN> 85.08394 111.20367 0.00000 41.04376 37.87981 DYNA EXTERN> -161.39023 -1186.29278 0.00000 -150.45099 0.00000 DYNA PRESS> 0.00000 -318.53734 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 -980.46344 252.52915 -1232.99259 305.84464 DYNA PROP> 21.21468 -978.16549 259.42883 2.29795 458.06484 DYNA INTERN> 69.80533 120.34816 0.00000 34.07565 45.52582 DYNA EXTERN> -169.31508 -1179.58050 0.00000 -153.85197 0.00000 DYNA PRESS> 0.00000 -305.37656 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 -980.14305 239.25278 -1219.39582 289.76528 DYNA PROP> 22.03101 -978.19509 246.67101 1.94796 658.52909 DYNA INTERN> 88.04324 116.90837 0.00000 39.42968 41.57716 DYNA EXTERN> -168.71505 -1184.32477 0.00000 -152.31445 0.00000 DYNA PRESS> 0.00000 -439.01940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98395 OLD TEMPERATURE - 289.7653 NEW TEMPERATURE - 280.5366 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9852640 VELOCITY : 1.74792712E-15 -6.27529007E-16 4.19004010E-03 ANGULAR MOMENTUM : -28.397755 37.259021 -2.23691792E-11 KINETIC ENERGY : 3.08744456E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.80122 231.59460 -1219.39582 280.49026 DYNA PROP> 22.03101 -985.32908 239.01073 2.47214 657.47872 DYNA INTERN> 88.04324 116.90837 0.00000 39.42968 41.57716 DYNA EXTERN> -168.71505 -1184.32477 0.00000 -152.31445 0.00000 DYNA PRESS> 0.00000 -438.31915 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 -988.05838 239.16160 -1227.21998 289.65485 DYNA PROP> 22.03772 -985.89274 246.43449 2.16565 -186.25893 DYNA INTERN> 93.01394 102.03645 0.00000 34.79277 42.08972 DYNA EXTERN> -162.57094 -1185.44904 0.00000 -151.13289 0.00000 DYNA PRESS> 0.00000 124.17262 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 -988.44016 254.56037 -1243.00053 308.30470 DYNA PROP> 21.48511 -985.93697 261.52388 2.50319 355.25612 DYNA INTERN> 91.10736 101.67379 0.00000 43.71272 31.45105 DYNA EXTERN> -170.35461 -1187.71912 0.00000 -152.87172 0.00000 DYNA PRESS> 0.00000 -236.83742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.97103 247.33691 -1232.30795 299.55619 AVER PROP> 21.11568 -982.66386 254.25986 2.30718 255.64643 AVER INTERN> 80.80983 113.63946 0.00000 39.14134 36.51419 AVER EXTERN> -167.44419 -1181.83417 0.00000 -153.13440 0.00000 AVER PRESS> 0.00000 -170.43095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 178.00000 6.78186 9.43664 9.64663 11.42896 FLUC PROP> 0.63311 6.78609 9.26733 0.39712 240.10428 FLUC INTERN> 6.22901 6.72896 0.00000 4.28849 4.38816 FLUC EXTERN> 6.06427 7.30207 0.00000 2.05620 0.00000 FLUC PRESS> 0.00000 160.06952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.93440631E-03 7.93440631E-03 E AT STEP 0 : -986.63503 -986.63503 CORR. COEFFICIENT : 0.33752324 0.33752324 VELOCITIES HAVE BEEN SCALED - 0.99215 OLD TEMPERATURE - 308.3047 NEW TEMPERATURE - 303.4856 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9807107 VELOCITY : -1.33561405E-15 2.49231289E-15 1.72901708E-03 ANGULAR MOMENTUM : -52.124048 39.975853 8.18312092E-11 KINETIC ENERGY : 5.25728326E-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> 89000 178.00000 -992.44010 250.56043 -1243.00053 303.46027 DYNA PROP> 21.48511 -990.11889 257.52301 2.32121 354.75267 DYNA INTERN> 91.10736 101.67379 0.00000 43.71272 31.45105 DYNA EXTERN> -170.35461 -1187.71912 0.00000 -152.87172 0.00000 DYNA PRESS> 0.00000 -236.50178 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 -992.45502 237.04915 -1229.50417 287.09640 DYNA PROP> 21.06157 -989.99700 243.95416 2.45802 71.77502 DYNA INTERN> 76.52357 111.69528 0.00000 35.20860 43.01470 DYNA EXTERN> -155.28007 -1187.28462 0.00000 -153.38164 0.00000 DYNA PRESS> 0.00000 -47.85001 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 -992.30118 241.33341 -1233.63460 292.28520 DYNA PROP> 21.52564 -990.09536 248.67417 2.20582 400.88156 DYNA INTERN> 78.72272 113.18228 0.00000 37.79115 39.57511 DYNA EXTERN> -165.05929 -1183.00592 0.00000 -154.84064 0.00000 DYNA PRESS> 0.00000 -267.25437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.30118 241.33341 -1233.63460 292.28520 DYNA PROP> 21.52564 -990.46319 248.67417 1.83799 400.88156 DYNA INTERN> 78.72272 113.18228 0.00000 37.79115 39.57511 DYNA EXTERN> -165.05929 -1183.00592 0.00000 -154.84064 0.00000 DYNA PRESS> 0.00000 -267.25437 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 -992.56189 243.90828 -1236.47017 295.40368 DYNA PROP> 21.20430 -990.03433 250.91615 2.52756 334.20337 DYNA INTERN> 80.08626 109.48551 0.00000 37.53225 31.24713 DYNA EXTERN> -164.05028 -1176.81306 0.00000 -153.95798 0.00000 DYNA PRESS> 0.00000 -222.80225 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 -992.36199 243.26732 -1235.62931 294.62740 DYNA PROP> 21.97695 -990.05456 250.60616 2.30743 458.33842 DYNA INTERN> 89.11578 103.85052 0.00000 41.75217 37.34601 DYNA EXTERN> -167.81107 -1187.67273 0.00000 -152.20999 0.00000 DYNA PRESS> 0.00000 -305.55895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.36199 243.26732 -1235.62931 294.62740 DYNA PROP> 21.97695 -987.89380 250.60616 4.46820 458.33842 DYNA INTERN> 89.11578 103.85052 0.00000 41.75217 37.34601 DYNA EXTERN> -167.81107 -1187.67273 0.00000 -152.20999 0.00000 DYNA PRESS> 0.00000 -305.55895 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 -993.65058 255.21409 -1248.86467 309.09644 DYNA PROP> 19.66425 -989.99194 261.37293 3.65864 197.04678 DYNA INTERN> 83.97895 107.82212 0.00000 38.52887 28.11090 DYNA EXTERN> -167.79869 -1192.38182 0.00000 -147.12499 0.00000 DYNA PRESS> 0.00000 -131.36452 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 -991.59918 237.93323 -1229.53242 288.16715 DYNA PROP> 22.80595 -990.10714 246.19741 1.49204 122.50133 DYNA INTERN> 97.28722 108.54995 0.00000 40.86501 31.33928 DYNA EXTERN> -164.58918 -1197.87394 0.00000 -145.11076 0.00000 DYNA PRESS> 0.00000 -81.66755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.59918 237.93323 -1229.53242 288.16715 DYNA PROP> 22.80595 -988.52323 246.19741 3.07595 122.50133 DYNA INTERN> 97.28722 108.54995 0.00000 40.86501 31.33928 DYNA EXTERN> -164.58918 -1197.87394 0.00000 -145.11076 0.00000 DYNA PRESS> 0.00000 -81.66755 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 -992.76106 251.85667 -1244.61772 305.03018 DYNA PROP> 21.91098 -990.00665 258.96106 2.75441 252.09793 DYNA INTERN> 84.95956 102.73854 0.00000 45.64910 34.65407 DYNA EXTERN> -174.24133 -1190.71234 0.00000 -147.66532 0.00000 DYNA PRESS> 0.00000 -168.06529 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 -992.30550 244.01331 -1236.31881 295.53089 DYNA PROP> 21.21997 -990.10186 251.39504 2.20364 261.80094 DYNA INTERN> 77.48878 110.70135 0.00000 35.91487 40.93708 DYNA EXTERN> -178.52656 -1174.20425 0.00000 -148.63008 0.00000 DYNA PRESS> 0.00000 -174.53396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.30550 244.01331 -1236.31881 295.53089 DYNA PROP> 21.21997 -991.22116 251.39504 1.08434 261.80094 DYNA INTERN> 77.48878 110.70135 0.00000 35.91487 40.93708 DYNA EXTERN> -178.52656 -1174.20425 0.00000 -148.63008 0.00000 DYNA PRESS> 0.00000 -174.53396 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 -992.68639 249.65350 -1242.33989 302.36186 DYNA PROP> 21.36047 -990.05060 256.76304 2.63580 94.48761 DYNA INTERN> 87.33860 101.87050 0.00000 34.00497 37.06474 DYNA EXTERN> -171.92525 -1181.30052 0.00000 -149.39293 0.00000 DYNA PRESS> 0.00000 -62.99174 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 -992.28588 248.37300 -1240.65889 300.81103 DYNA PROP> 21.67776 -989.86803 255.78059 2.41786 103.87440 DYNA INTERN> 75.17108 110.04284 0.00000 38.28032 43.39240 DYNA EXTERN> -174.31250 -1180.74619 0.00000 -152.48683 0.00000 DYNA PRESS> 0.00000 -69.24960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.46428 243.50008 -1235.96436 294.90930 AVER PROP> 21.58095 -990.05430 250.73061 2.40999 258.14596 AVER INTERN> 84.22131 111.26774 0.00000 37.24174 36.40629 AVER EXTERN> -168.22375 -1186.26339 0.00000 -150.61430 0.00000 AVER PRESS> 0.00000 -172.09730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 180.00000 0.39085 8.65138 8.92195 10.47792 FLUC PROP> 0.66495 0.06307 8.42522 0.42262 263.99030 FLUC INTERN> 6.60716 7.45159 0.00000 4.21512 4.44201 FLUC EXTERN> 7.19134 7.35412 0.00000 3.27887 0.00000 FLUC PRESS> 0.00000 175.99353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21261391E-05 2.21261391E-05 E AT STEP 0 : -990.06537 -990.06537 CORR. COEFFICIENT : 0.10126851 0.10126851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.28588 248.37300 -1240.65889 300.81103 DYNA PROP> 21.67776 -989.54894 255.78059 2.73694 103.87440 DYNA INTERN> 75.17108 110.04284 0.00000 38.28032 43.39240 DYNA EXTERN> -174.31250 -1180.74619 0.00000 -152.48683 0.00000 DYNA PRESS> 0.00000 -69.24960 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 -992.56287 258.83977 -1251.40263 313.48760 DYNA PROP> 21.30664 -989.82766 265.90782 2.73521 229.26977 DYNA INTERN> 77.74149 118.80117 0.00000 27.44495 31.78940 DYNA EXTERN> -162.35021 -1192.34527 0.00000 -152.48415 0.00000 DYNA PRESS> 0.00000 -152.84651 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 -992.22120 260.63969 -1252.86089 315.66753 DYNA PROP> 21.59055 -989.87622 267.88858 2.34498 332.02178 DYNA INTERN> 84.15021 111.24766 0.00000 34.79966 35.02160 DYNA EXTERN> -175.23577 -1192.10188 0.00000 -150.74237 0.00000 DYNA PRESS> 0.00000 -221.34785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.22120 260.63969 -1252.86089 315.66753 DYNA PROP> 21.59055 -990.17760 267.88858 2.04360 332.02178 DYNA INTERN> 84.15021 111.24766 0.00000 34.79966 35.02160 DYNA EXTERN> -175.23577 -1192.10188 0.00000 -150.74237 0.00000 DYNA PRESS> 0.00000 -221.34785 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 -991.90974 245.42155 -1237.33128 297.23644 DYNA PROP> 22.12217 -989.76994 252.92278 2.13979 340.16242 DYNA INTERN> 91.03290 115.29453 0.00000 31.48141 38.86021 DYNA EXTERN> -185.09641 -1179.47903 0.00000 -149.42488 0.00000 DYNA PRESS> 0.00000 -226.77495 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 -992.53420 238.87580 -1231.41000 289.30871 DYNA PROP> 20.89414 -989.65921 245.76443 2.87499 441.48553 DYNA INTERN> 80.08830 125.49807 0.00000 33.63010 39.11161 DYNA EXTERN> -178.23609 -1182.39157 0.00000 -149.11041 0.00000 DYNA PRESS> 0.00000 -294.32369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.53420 238.87580 -1231.41000 289.30871 DYNA PROP> 20.89414 -990.26611 245.76443 2.26809 441.48553 DYNA INTERN> 80.08830 125.49807 0.00000 33.63010 39.11161 DYNA EXTERN> -178.23609 -1182.39157 0.00000 -149.11041 0.00000 DYNA PRESS> 0.00000 -294.32369 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 -992.42872 251.03526 -1243.46398 304.03536 DYNA PROP> 20.71982 -989.79289 257.87814 2.63583 -282.26591 DYNA INTERN> 80.81343 109.16879 0.00000 36.55345 33.13751 DYNA EXTERN> -167.14195 -1184.01534 0.00000 -151.97988 0.00000 DYNA PRESS> 0.00000 188.17727 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 -992.16321 237.95656 -1230.11977 288.19540 DYNA PROP> 21.65754 -989.93786 245.12439 2.22535 -84.04881 DYNA INTERN> 82.42331 118.43596 0.00000 25.27029 36.25014 DYNA EXTERN> -151.59531 -1185.77356 0.00000 -155.13060 0.00000 DYNA PRESS> 0.00000 56.03254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.16321 237.95656 -1230.11977 288.19540 DYNA PROP> 21.65754 -991.40987 245.12439 0.75333 -84.04881 DYNA INTERN> 82.42331 118.43596 0.00000 25.27029 36.25014 DYNA EXTERN> -151.59531 -1185.77356 0.00000 -155.13060 0.00000 DYNA PRESS> 0.00000 56.03254 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 -992.23753 245.55328 -1237.79081 297.39599 DYNA PROP> 22.21000 -990.05961 252.84093 2.17792 846.63280 DYNA INTERN> 85.92108 107.04107 0.00000 34.80155 44.54145 DYNA EXTERN> -177.78257 -1172.27387 0.00000 -160.03952 0.00000 DYNA PRESS> 0.00000 -564.42186 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 -991.87014 231.81293 -1223.68307 280.75469 DYNA PROP> 22.16920 -990.06147 239.35524 1.80867 441.85952 DYNA INTERN> 87.83616 120.38857 0.00000 29.47392 39.27584 DYNA EXTERN> -170.77535 -1170.98795 0.00000 -158.89427 0.00000 DYNA PRESS> 0.00000 -294.57301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.87014 231.81293 -1223.68307 280.75469 DYNA PROP> 22.16920 -989.61511 239.35524 2.25503 441.85952 DYNA INTERN> 87.83616 120.38857 0.00000 29.47392 39.27584 DYNA EXTERN> -170.77535 -1170.98795 0.00000 -158.89427 0.00000 DYNA PRESS> 0.00000 -294.57301 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 -991.96544 236.21356 -1228.17899 286.08440 DYNA PROP> 22.16696 -990.01056 243.79643 1.95488 82.56850 DYNA INTERN> 88.28875 123.95033 0.00000 31.03490 35.83662 DYNA EXTERN> -168.49235 -1183.48222 0.00000 -155.31503 0.00000 DYNA PRESS> 0.00000 -55.04566 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 -992.49391 254.43234 -1246.92625 308.14964 DYNA PROP> 21.13401 -989.92600 261.37871 2.56791 168.50157 DYNA INTERN> 83.25984 117.63230 0.00000 27.26031 28.80726 DYNA EXTERN> -166.14178 -1183.69117 0.00000 -154.05301 0.00000 DYNA PRESS> 0.00000 -112.33438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.29217 246.25639 -1238.54856 298.24754 AVER PROP> 21.47373 -989.89948 253.43440 2.39268 241.91062 AVER INTERN> 82.43802 115.26058 0.00000 34.21507 36.58287 AVER EXTERN> -170.90795 -1182.43534 0.00000 -153.70180 0.00000 AVER PRESS> 0.00000 -161.27374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 182.00000 0.34269 8.25232 8.46077 9.99460 FLUC PROP> 0.57719 0.11947 8.05185 0.35654 237.79202 FLUC INTERN> 5.76194 6.94050 0.00000 3.88836 4.13564 FLUC EXTERN> 6.89606 7.52393 0.00000 3.66569 0.00000 FLUC PRESS> 0.00000 158.52801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.42487304E-04 -2.42487304E-04 E AT STEP 0 : -989.77812 -989.77812 CORR. COEFFICIENT : -0.58591143 -0.58591143 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.49391 254.43234 -1246.92625 308.14964 DYNA PROP> 21.13401 -990.54308 261.37871 1.95082 168.50157 DYNA INTERN> 83.25984 117.63230 0.00000 27.26031 28.80726 DYNA EXTERN> -166.14178 -1183.69117 0.00000 -154.05301 0.00000 DYNA PRESS> 0.00000 -112.33438 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 -992.34827 238.97517 -1231.32344 289.42906 DYNA PROP> 21.00509 -989.80290 245.94509 2.54537 834.78484 DYNA INTERN> 86.84950 108.50176 0.00000 41.16535 41.57006 DYNA EXTERN> -175.88157 -1179.07627 0.00000 -154.45227 0.00000 DYNA PRESS> 0.00000 -556.52323 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 -992.47429 243.97524 -1236.44953 295.48478 DYNA PROP> 21.68727 -989.80029 251.00451 2.67400 33.49236 DYNA INTERN> 85.34749 110.02770 0.00000 30.94540 38.93314 DYNA EXTERN> -164.00896 -1182.31097 0.00000 -155.38333 0.00000 DYNA PRESS> 0.00000 -22.32824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.47429 243.97524 -1236.44953 295.48478 DYNA PROP> 21.68727 -991.52586 251.00451 0.94843 33.49236 DYNA INTERN> 85.34749 110.02770 0.00000 30.94540 38.93314 DYNA EXTERN> -164.00896 -1182.31097 0.00000 -155.38333 0.00000 DYNA PRESS> 0.00000 -22.32824 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 -991.74677 237.23348 -1228.98024 287.31965 DYNA PROP> 22.64250 -989.88944 244.86150 1.85732 152.36324 DYNA INTERN> 79.42304 121.66419 0.00000 34.95734 38.18017 DYNA EXTERN> -165.26221 -1187.67212 0.00000 -150.27065 0.00000 DYNA PRESS> 0.00000 -101.57549 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 -992.37676 240.74481 -1233.12157 291.57232 DYNA PROP> 22.46570 -989.87708 248.20739 2.49968 215.88442 DYNA INTERN> 94.66771 103.67131 0.00000 42.83624 35.05142 DYNA EXTERN> -160.51624 -1198.93680 0.00000 -149.89521 0.00000 DYNA PRESS> 0.00000 -143.92295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.37676 240.74481 -1233.12157 291.57232 DYNA PROP> 22.46570 -989.82871 248.20739 2.54806 215.88442 DYNA INTERN> 94.66771 103.67131 0.00000 42.83624 35.05142 DYNA EXTERN> -160.51624 -1198.93680 0.00000 -149.89521 0.00000 DYNA PRESS> 0.00000 -143.92295 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 -992.20034 233.54103 -1225.74137 282.84763 DYNA PROP> 22.69209 -990.00896 241.35002 2.19138 339.47132 DYNA INTERN> 96.20793 113.86081 0.00000 40.36786 32.07162 DYNA EXTERN> -172.81230 -1184.93723 0.00000 -150.50006 0.00000 DYNA PRESS> 0.00000 -226.31422 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 -992.41724 252.81481 -1245.23206 306.19062 DYNA PROP> 22.29716 -989.99538 260.39414 2.42186 432.00276 DYNA INTERN> 94.92278 94.99452 0.00000 28.85451 38.63571 DYNA EXTERN> -167.04647 -1185.08111 0.00000 -150.51200 0.00000 DYNA PRESS> 0.00000 -288.00184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.41724 252.81481 -1245.23206 306.19062 DYNA PROP> 22.29716 -991.35557 260.39414 1.06167 432.00276 DYNA INTERN> 94.92278 94.99452 0.00000 28.85451 38.63571 DYNA EXTERN> -167.04647 -1185.08111 0.00000 -150.51200 0.00000 DYNA PRESS> 0.00000 -288.00184 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 -992.68646 246.28640 -1238.97287 298.28389 DYNA PROP> 22.21454 -989.93907 253.57108 2.74739 430.77803 DYNA INTERN> 94.06815 96.98815 0.00000 42.04396 32.41894 DYNA EXTERN> -164.95537 -1185.47763 0.00000 -154.05906 0.00000 DYNA PRESS> 0.00000 -287.18535 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 -992.41308 242.90645 -1235.31953 294.19034 DYNA PROP> 22.54475 -989.98335 250.51920 2.42973 180.96907 DYNA INTERN> 90.16799 99.55052 0.00000 35.24204 39.81043 DYNA EXTERN> -164.86898 -1179.21142 0.00000 -156.01011 0.00000 DYNA PRESS> 0.00000 -120.64605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.41308 242.90645 -1235.31953 294.19034 DYNA PROP> 22.54475 -993.02686 250.51920 -0.61378 180.96907 DYNA INTERN> 90.16799 99.55052 0.00000 35.24204 39.81043 DYNA EXTERN> -164.86898 -1179.21142 0.00000 -156.01011 0.00000 DYNA PRESS> 0.00000 -120.64605 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 -992.88609 254.81224 -1247.69833 308.60975 DYNA PROP> 21.50681 -989.85982 261.86297 3.02627 372.31651 DYNA INTERN> 84.14219 115.03099 0.00000 32.33508 30.51391 DYNA EXTERN> -166.82597 -1188.46153 0.00000 -154.43299 0.00000 DYNA PRESS> 0.00000 -248.21101 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 -991.98569 235.34181 -1227.32751 285.02861 DYNA PROP> 22.40244 -989.79621 243.17338 2.18948 -235.66478 DYNA INTERN> 82.32971 123.36841 0.00000 32.39669 43.04838 DYNA EXTERN> -159.65744 -1197.14966 0.00000 -151.66360 0.00000 DYNA PRESS> 0.00000 157.10985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.36593 243.38823 -1235.75416 294.77384 AVER PROP> 21.94281 -989.89498 250.80005 2.47094 258.08439 AVER INTERN> 85.51017 111.92756 0.00000 37.08572 36.60748 AVER EXTERN> -167.38819 -1186.81525 0.00000 -152.68164 0.00000 AVER PRESS> 0.00000 -172.05626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 184.00000 0.36246 9.23459 9.45495 11.18425 FLUC PROP> 0.65630 0.07025 9.04136 0.37744 276.52094 FLUC INTERN> 6.83861 7.80298 0.00000 4.10451 4.19287 FLUC EXTERN> 6.56051 6.67424 0.00000 2.36803 0.00000 FLUC PRESS> 0.00000 184.34729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.38248347E-05 -8.38248347E-05 E AT STEP 0 : -989.85303 -989.85303 CORR. COEFFICIENT : -0.34445650 -0.34445650 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.98569 235.34181 -1227.32751 285.02861 DYNA PROP> 22.40244 -987.33379 243.17338 4.65190 -235.66478 DYNA INTERN> 82.32971 123.36841 0.00000 32.39669 43.04838 DYNA EXTERN> -159.65744 -1197.14966 0.00000 -151.66360 0.00000 DYNA PRESS> 0.00000 157.10985 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 -992.13478 247.55645 -1239.69123 299.82207 DYNA PROP> 22.14822 -989.84188 255.22499 2.29290 2.13025 DYNA INTERN> 83.49511 116.49657 0.00000 31.17754 36.57183 DYNA EXTERN> -165.69552 -1187.60613 0.00000 -154.13063 0.00000 DYNA PRESS> 0.00000 -1.42017 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 -992.31689 238.62461 -1230.94151 289.00450 DYNA PROP> 22.06755 -989.83489 246.06767 2.48200 170.88703 DYNA INTERN> 84.80252 114.75439 0.00000 42.81519 32.00307 DYNA EXTERN> -168.29462 -1181.92226 0.00000 -155.09980 0.00000 DYNA PRESS> 0.00000 -113.92469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.31689 238.62461 -1230.94151 289.00450 DYNA PROP> 22.06755 -988.70476 246.06767 3.61214 170.88703 DYNA INTERN> 84.80252 114.75439 0.00000 42.81519 32.00307 DYNA EXTERN> -168.29462 -1181.92226 0.00000 -155.09980 0.00000 DYNA PRESS> 0.00000 -113.92469 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 -991.91365 243.97904 -1235.89268 295.48938 DYNA PROP> 22.40334 -989.93477 251.64706 1.97888 59.92385 DYNA INTERN> 79.46172 111.07370 0.00000 43.98546 40.51437 DYNA EXTERN> -170.01693 -1187.73017 0.00000 -153.18082 0.00000 DYNA PRESS> 0.00000 -39.94923 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 -992.64163 257.13907 -1249.78070 311.42784 DYNA PROP> 21.35531 -990.05054 264.45177 2.59109 106.64540 DYNA INTERN> 73.86707 122.14445 0.00000 38.74883 29.64925 DYNA EXTERN> -171.55711 -1188.82166 0.00000 -153.81153 0.00000 DYNA PRESS> 0.00000 -71.09693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.64163 257.13907 -1249.78070 311.42784 DYNA PROP> 21.35531 -989.81233 264.45177 2.82930 106.64540 DYNA INTERN> 73.86707 122.14445 0.00000 38.74883 29.64925 DYNA EXTERN> -171.55711 -1188.82166 0.00000 -153.81153 0.00000 DYNA PRESS> 0.00000 -71.09693 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 -992.82501 261.63037 -1254.45538 316.86737 DYNA PROP> 21.41535 -990.07668 268.88239 2.74833 271.35312 DYNA INTERN> 73.89191 106.59750 0.00000 34.26006 36.24250 DYNA EXTERN> -161.17773 -1189.06236 0.00000 -155.20726 0.00000 DYNA PRESS> 0.00000 -180.90208 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 -991.43632 217.22000 -1208.65633 263.08082 DYNA PROP> 23.62412 -990.05086 225.59239 1.38546 708.13795 DYNA INTERN> 108.04901 108.46638 0.00000 40.17421 41.65936 DYNA EXTERN> -172.12519 -1182.50748 0.00000 -152.37263 0.00000 DYNA PRESS> 0.00000 -472.09197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.43632 217.22000 -1208.65633 263.08082 DYNA PROP> 23.62412 -988.11743 225.59239 3.31889 708.13795 DYNA INTERN> 108.04901 108.46638 0.00000 40.17421 41.65936 DYNA EXTERN> -172.12519 -1182.50748 0.00000 -152.37263 0.00000 DYNA PRESS> 0.00000 -472.09197 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 -992.66409 239.40824 -1232.07233 289.95357 DYNA PROP> 21.32874 -989.86623 246.61259 2.79786 267.40520 DYNA INTERN> 85.35269 111.23636 0.00000 34.12537 38.65801 DYNA EXTERN> -167.97829 -1182.41344 0.00000 -151.05305 0.00000 DYNA PRESS> 0.00000 -178.27014 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 -992.07431 239.26728 -1231.34159 289.78284 DYNA PROP> 22.78829 -989.88532 247.19987 2.18899 -192.13519 DYNA INTERN> 83.57679 106.43610 0.00000 42.58110 42.82348 DYNA EXTERN> -176.25026 -1184.29392 0.00000 -146.21489 0.00000 DYNA PRESS> 0.00000 128.09013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.07431 239.26728 -1231.34159 289.78284 DYNA PROP> 22.78829 -988.32114 247.19987 3.75318 -192.13519 DYNA INTERN> 83.57679 106.43610 0.00000 42.58110 42.82348 DYNA EXTERN> -176.25026 -1184.29392 0.00000 -146.21489 0.00000 DYNA PRESS> 0.00000 128.09013 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 -993.02076 254.73356 -1247.75432 308.51446 DYNA PROP> 20.66862 -989.79830 261.62040 3.22246 19.90612 DYNA INTERN> 74.04230 106.80830 0.00000 41.86305 31.38622 DYNA EXTERN> -166.94527 -1191.84325 0.00000 -143.06567 0.00000 DYNA PRESS> 0.00000 -13.27075 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 -992.55604 262.32449 -1254.88053 317.70804 DYNA PROP> 21.51078 -989.84311 269.74368 2.71293 -13.94535 DYNA INTERN> 70.78358 113.83076 0.00000 35.73897 37.66970 DYNA EXTERN> -168.04541 -1203.19307 0.00000 -141.66506 0.00000 DYNA PRESS> 0.00000 9.29690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.41698 244.22369 -1236.64067 295.78568 AVER PROP> 21.83116 -989.91758 251.72273 2.49940 246.38929 AVER INTERN> 82.65854 114.09628 0.00000 37.66386 37.89791 AVER EXTERN> -168.75008 -1188.91554 0.00000 -151.29164 0.00000 AVER PRESS> 0.00000 -164.25952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 186.00000 0.39804 8.70507 8.97339 10.54294 FLUC PROP> 0.63778 0.10200 8.45623 0.42156 230.68337 FLUC INTERN> 6.14238 7.14783 0.00000 3.74402 4.27596 FLUC EXTERN> 6.46894 7.20788 0.00000 4.18717 0.00000 FLUC PRESS> 0.00000 153.78892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.46586047E-05 -6.46586047E-05 E AT STEP 0 : -989.88522 -989.88522 CORR. COEFFICIENT : -0.18299493 -0.18299493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55604 262.32449 -1254.88053 317.70804 DYNA PROP> 21.51078 -989.84910 269.74368 2.70694 -13.94535 DYNA INTERN> 70.78358 113.83076 0.00000 35.73897 37.66970 DYNA EXTERN> -168.04541 -1203.19307 0.00000 -141.66506 0.00000 DYNA PRESS> 0.00000 9.29690 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 -992.46995 253.14249 -1245.61243 306.58747 DYNA PROP> 21.79419 -990.01055 260.56007 2.45940 443.54192 DYNA INTERN> 89.31503 93.46684 0.00000 41.24873 37.62442 DYNA EXTERN> -171.38961 -1185.62113 0.00000 -150.25671 0.00000 DYNA PRESS> 0.00000 -295.69461 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 -992.58625 244.78216 -1237.36840 296.46206 DYNA PROP> 21.39162 -989.92596 252.35553 2.66029 495.44038 DYNA INTERN> 77.46155 120.87323 0.00000 36.58810 38.25109 DYNA EXTERN> -169.13207 -1190.18908 0.00000 -151.22122 0.00000 DYNA PRESS> 0.00000 -330.29359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.58625 244.78216 -1237.36840 296.46206 DYNA PROP> 21.39162 -989.13933 252.35553 3.44691 495.44038 DYNA INTERN> 77.46155 120.87323 0.00000 36.58810 38.25109 DYNA EXTERN> -169.13207 -1190.18908 0.00000 -151.22122 0.00000 DYNA PRESS> 0.00000 -330.29359 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 -992.83095 255.69325 -1248.52419 309.67676 DYNA PROP> 20.52663 -989.95921 262.80712 2.87174 461.17972 DYNA INTERN> 67.09474 116.33310 0.00000 30.91613 31.36324 DYNA EXTERN> -163.69401 -1181.09790 0.00000 -149.43949 0.00000 DYNA PRESS> 0.00000 -307.45315 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 -991.32224 237.09235 -1228.41459 287.14873 DYNA PROP> 23.77601 -990.05764 245.82028 1.26461 -103.11561 DYNA INTERN> 83.26671 119.51364 0.00000 36.13750 38.05335 DYNA EXTERN> -160.07783 -1195.04656 0.00000 -150.26140 0.00000 DYNA PRESS> 0.00000 68.74374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32224 237.09235 -1228.41459 287.14873 DYNA PROP> 23.77601 -987.06226 245.82028 4.25998 -103.11561 DYNA INTERN> 83.26671 119.51364 0.00000 36.13750 38.05335 DYNA EXTERN> -160.07783 -1195.04656 0.00000 -150.26140 0.00000 DYNA PRESS> 0.00000 68.74374 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 -992.73839 253.79520 -1246.53359 307.37798 DYNA PROP> 20.93679 -989.87552 260.79472 2.86287 559.17694 DYNA INTERN> 79.70941 124.19802 0.00000 36.15261 31.03362 DYNA EXTERN> -183.87364 -1185.72310 0.00000 -148.03051 0.00000 DYNA PRESS> 0.00000 -372.78463 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 -991.46826 237.23609 -1228.70435 287.32282 DYNA PROP> 22.24499 -989.85777 245.38273 1.61049 297.91910 DYNA INTERN> 88.53315 117.31039 0.00000 34.23350 34.48562 DYNA EXTERN> -166.54659 -1189.36434 0.00000 -147.35608 0.00000 DYNA PRESS> 0.00000 -198.61273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.46826 237.23609 -1228.70435 287.32282 DYNA PROP> 22.24499 -988.21537 245.38273 3.25289 297.91910 DYNA INTERN> 88.53315 117.31039 0.00000 34.23350 34.48562 DYNA EXTERN> -166.54659 -1189.36434 0.00000 -147.35608 0.00000 DYNA PRESS> 0.00000 -198.61273 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 -991.97284 248.17710 -1240.14994 300.57376 DYNA PROP> 22.07047 -989.79574 255.79550 2.17710 191.50148 DYNA INTERN> 85.35129 114.75768 0.00000 29.52516 32.86650 DYNA EXTERN> -160.72452 -1188.95921 0.00000 -152.96683 0.00000 DYNA PRESS> 0.00000 -127.66765 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 -992.53848 254.12326 -1246.66174 307.77531 DYNA PROP> 20.40640 -989.72808 260.91107 2.81040 -136.13266 DYNA INTERN> 70.92179 113.77492 0.00000 36.03111 35.06748 DYNA EXTERN> -165.32567 -1183.16912 0.00000 -153.96225 0.00000 DYNA PRESS> 0.00000 90.75511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.53848 254.12326 -1246.66174 307.77531 DYNA PROP> 20.40640 -990.73706 260.91107 1.80142 -136.13266 DYNA INTERN> 70.92179 113.77492 0.00000 36.03111 35.06748 DYNA EXTERN> -165.32567 -1183.16912 0.00000 -153.96225 0.00000 DYNA PRESS> 0.00000 90.75511 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 -992.01038 242.76933 -1234.77971 294.02427 DYNA PROP> 21.18943 -989.86214 249.96148 2.14823 29.22951 DYNA INTERN> 75.48475 120.73163 0.00000 37.11392 42.48571 DYNA EXTERN> -166.73481 -1188.73255 0.00000 -155.12835 0.00000 DYNA PRESS> 0.00000 -19.48634 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 -992.42285 254.40237 -1246.82522 308.11334 DYNA PROP> 20.83729 -989.84602 261.25305 2.57683 458.48156 DYNA INTERN> 78.64381 104.78774 0.00000 41.73003 38.35538 DYNA EXTERN> -176.35584 -1180.52819 0.00000 -153.45815 0.00000 DYNA PRESS> 0.00000 -305.65437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.34761 243.95109 -1236.29870 295.45553 AVER PROP> 21.64931 -989.88476 251.33922 2.46285 250.44534 AVER INTERN> 82.46490 113.70618 0.00000 37.02283 36.77478 AVER EXTERN> -168.82675 -1186.80509 0.00000 -150.63555 0.00000 AVER PRESS> 0.00000 -166.96356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 188.00000 0.41433 8.25296 8.50190 9.99538 FLUC PROP> 0.68067 0.09166 7.94947 0.43479 254.54406 FLUC INTERN> 6.74532 7.19096 0.00000 2.90884 4.52069 FLUC EXTERN> 6.30851 5.39634 0.00000 3.33442 0.00000 FLUC PRESS> 0.00000 169.69604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78149804E-04 1.78149804E-04 E AT STEP 0 : -989.97392 -989.97392 CORR. COEFFICIENT : 0.56108655 0.56108655 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.42285 254.40237 -1246.82522 308.11334 DYNA PROP> 20.83729 -989.92308 261.25305 2.49977 458.48156 DYNA INTERN> 78.64381 104.78774 0.00000 41.73003 38.35538 DYNA EXTERN> -176.35584 -1180.52819 0.00000 -153.45815 0.00000 DYNA PRESS> 0.00000 -305.65437 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 -992.31327 234.58420 -1226.89747 284.11104 DYNA PROP> 21.27739 -989.85446 241.48666 2.45881 -69.48374 DYNA INTERN> 72.65259 126.89823 0.00000 31.26641 38.75818 DYNA EXTERN> -158.47119 -1184.60177 0.00000 -153.39992 0.00000 DYNA PRESS> 0.00000 46.32249 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 -992.35795 246.70050 -1239.05845 298.78541 DYNA PROP> 21.21389 -989.99810 253.60573 2.35985 878.21275 DYNA INTERN> 87.97565 107.96812 0.00000 39.54998 31.90427 DYNA EXTERN> -169.57363 -1178.67933 0.00000 -158.20352 0.00000 DYNA PRESS> 0.00000 -585.47517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.35795 246.70050 -1239.05845 298.78541 DYNA PROP> 21.21389 -991.05877 253.60573 1.29918 878.21275 DYNA INTERN> 87.97565 107.96812 0.00000 39.54998 31.90427 DYNA EXTERN> -169.57363 -1178.67933 0.00000 -158.20352 0.00000 DYNA PRESS> 0.00000 -585.47517 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 -991.78772 239.23986 -1231.02758 289.74963 DYNA PROP> 22.01758 -989.99446 246.62971 1.79326 118.73118 DYNA INTERN> 79.88839 111.49869 0.00000 35.43514 42.25312 DYNA EXTERN> -166.00894 -1177.96083 0.00000 -156.13314 0.00000 DYNA PRESS> 0.00000 -79.15412 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 -993.22589 257.35039 -1250.57628 311.68378 DYNA PROP> 19.79032 -989.82530 263.54313 3.40058 301.82354 DYNA INTERN> 67.49859 104.96878 0.00000 40.77490 35.39835 DYNA EXTERN> -159.53946 -1185.95986 0.00000 -153.71759 0.00000 DYNA PRESS> 0.00000 -201.21569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.22589 257.35039 -1250.57628 311.68378 DYNA PROP> 19.79032 -990.57776 263.54313 2.64813 301.82354 DYNA INTERN> 67.49859 104.96878 0.00000 40.77490 35.39835 DYNA EXTERN> -159.53946 -1185.95986 0.00000 -153.71759 0.00000 DYNA PRESS> 0.00000 -201.21569 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 -991.93776 241.83682 -1233.77458 292.89488 DYNA PROP> 21.52167 -989.91620 249.20212 2.02156 243.73482 DYNA INTERN> 77.35530 121.27712 0.00000 37.71021 33.86360 DYNA EXTERN> -166.67984 -1185.21044 0.00000 -152.09052 0.00000 DYNA PRESS> 0.00000 -162.48988 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 -992.39945 246.23589 -1238.63534 298.22271 DYNA PROP> 21.24292 -989.90182 253.17415 2.49764 -105.00655 DYNA INTERN> 88.87807 101.68098 0.00000 33.62659 42.73773 DYNA EXTERN> -161.15466 -1192.07361 0.00000 -152.33045 0.00000 DYNA PRESS> 0.00000 70.00436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.39945 246.23589 -1238.63534 298.22271 DYNA PROP> 21.24292 -990.45090 253.17415 1.94856 -105.00655 DYNA INTERN> 88.87807 101.68098 0.00000 33.62659 42.73773 DYNA EXTERN> -161.15466 -1192.07361 0.00000 -152.33045 0.00000 DYNA PRESS> 0.00000 70.00436 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 -991.77112 242.92486 -1234.69597 294.21263 DYNA PROP> 21.85287 -989.86479 250.40877 1.90633 96.88721 DYNA INTERN> 86.77678 105.68372 0.00000 36.24417 39.25244 DYNA EXTERN> -165.36989 -1187.01222 0.00000 -150.27097 0.00000 DYNA PRESS> 0.00000 -64.59147 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 -991.38020 232.04556 -1223.42576 281.03644 DYNA PROP> 22.57656 -989.91833 240.12882 1.46187 -102.95070 DYNA INTERN> 82.74427 110.05240 0.00000 37.90687 40.81695 DYNA EXTERN> -166.56563 -1175.45168 0.00000 -152.92894 0.00000 DYNA PRESS> 0.00000 68.63380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.38020 232.04556 -1223.42576 281.03644 DYNA PROP> 22.57656 -987.72155 240.12882 3.65865 -102.95070 DYNA INTERN> 82.74427 110.05240 0.00000 37.90687 40.81695 DYNA EXTERN> -166.56563 -1175.45168 0.00000 -152.92894 0.00000 DYNA PRESS> 0.00000 68.63380 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 -992.42576 247.75887 -1240.18462 300.06723 DYNA PROP> 21.24681 -989.86384 254.70519 2.56192 78.69161 DYNA INTERN> 76.37549 110.51285 0.00000 39.18526 37.31107 DYNA EXTERN> -170.38853 -1181.14833 0.00000 -152.03243 0.00000 DYNA PRESS> 0.00000 -52.46107 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 -992.43369 236.99780 -1229.43149 287.03422 DYNA PROP> 21.88580 -989.82564 244.07862 2.60806 542.75750 DYNA INTERN> 88.12358 107.95013 0.00000 39.56340 37.15067 DYNA EXTERN> -168.50831 -1177.45554 0.00000 -156.25542 0.00000 DYNA PRESS> 0.00000 -361.83834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.22843 242.66179 -1234.89021 293.89402 AVER PROP> 21.46152 -989.87226 249.72811 2.35617 247.50951 AVER INTERN> 80.73894 108.12024 0.00000 38.16276 38.75674 AVER EXTERN> -165.74985 -1181.66843 0.00000 -153.25061 0.00000 AVER PRESS> 0.00000 -165.00634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 190.00000 0.40285 8.75714 9.03530 10.60600 FLUC PROP> 0.70269 0.06333 8.50055 0.43750 258.80847 FLUC INTERN> 6.54645 7.29852 0.00000 4.78945 4.34338 FLUC EXTERN> 6.81428 5.55681 0.00000 2.01596 0.00000 FLUC PRESS> 0.00000 172.53898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.31174033E-05 8.31174033E-05 E AT STEP 0 : -989.91386 -989.91386 CORR. COEFFICIENT : 0.37884497 0.37884497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.43369 236.99780 -1229.43149 287.03422 DYNA PROP> 21.88580 -987.44391 244.07862 4.98978 542.75750 DYNA INTERN> 88.12358 107.95013 0.00000 39.56340 37.15067 DYNA EXTERN> -168.50831 -1177.45554 0.00000 -156.25542 0.00000 DYNA PRESS> 0.00000 -361.83834 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 -991.98815 245.31971 -1237.30786 297.11310 DYNA PROP> 21.77911 -989.81257 252.74739 2.17559 508.30636 DYNA INTERN> 86.52534 104.41765 0.00000 36.57544 35.25605 DYNA EXTERN> -159.57624 -1185.08848 0.00000 -155.41762 0.00000 DYNA PRESS> 0.00000 -338.87091 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 -992.27151 248.76919 -1241.04070 301.29086 DYNA PROP> 21.90868 -989.77611 255.88981 2.49540 230.38996 DYNA INTERN> 83.15169 110.33037 0.00000 31.03470 35.03992 DYNA EXTERN> -162.35599 -1184.90140 0.00000 -153.34000 0.00000 DYNA PRESS> 0.00000 -153.59330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.27151 248.76919 -1241.04070 301.29086 DYNA PROP> 21.90868 -989.44428 255.88981 2.82723 230.38996 DYNA INTERN> 83.15169 110.33037 0.00000 31.03470 35.03992 DYNA EXTERN> -162.35599 -1184.90140 0.00000 -153.34000 0.00000 DYNA PRESS> 0.00000 -153.59330 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 -992.31663 240.16092 -1232.47756 290.86516 DYNA PROP> 21.64339 -989.62185 247.25208 2.69479 309.51721 DYNA INTERN> 81.73944 111.26342 0.00000 38.67514 42.05518 DYNA EXTERN> -167.89066 -1183.76681 0.00000 -154.55327 0.00000 DYNA PRESS> 0.00000 -206.34481 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 -992.39392 255.69183 -1248.08574 309.67504 DYNA PROP> 21.72485 -989.60333 262.74299 2.79059 244.48957 DYNA INTERN> 77.23868 95.16278 0.00000 46.44758 35.95957 DYNA EXTERN> -161.42201 -1190.20382 0.00000 -151.26853 0.00000 DYNA PRESS> 0.00000 -162.99304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.39392 255.69183 -1248.08574 309.67504 DYNA PROP> 21.72485 -990.50392 262.74299 1.89000 244.48957 DYNA INTERN> 77.23868 95.16278 0.00000 46.44758 35.95957 DYNA EXTERN> -161.42201 -1190.20382 0.00000 -151.26853 0.00000 DYNA PRESS> 0.00000 -162.99304 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 -991.71851 242.77364 -1234.49214 294.02948 DYNA PROP> 22.40427 -989.70942 250.56802 2.00909 -46.87701 DYNA INTERN> 90.80942 114.75238 0.00000 38.21710 29.79859 DYNA EXTERN> -179.79889 -1177.79908 0.00000 -150.47166 0.00000 DYNA PRESS> 0.00000 31.25134 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 -992.29973 245.92144 -1238.22117 297.84187 DYNA PROP> 21.69278 -989.76345 253.23694 2.53628 -133.83906 DYNA INTERN> 76.24495 110.49592 0.00000 28.72398 41.11386 DYNA EXTERN> -164.77183 -1175.96621 0.00000 -154.06185 0.00000 DYNA PRESS> 0.00000 89.22604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.29973 245.92144 -1238.22117 297.84187 DYNA PROP> 21.69278 -990.52091 253.23694 1.77882 -133.83906 DYNA INTERN> 76.24495 110.49592 0.00000 28.72398 41.11386 DYNA EXTERN> -164.77183 -1175.96621 0.00000 -154.06185 0.00000 DYNA PRESS> 0.00000 89.22604 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 -992.17729 230.25742 -1222.43471 278.87077 DYNA PROP> 21.90988 -989.72416 237.50169 2.45314 204.54281 DYNA INTERN> 80.78518 108.87271 0.00000 39.22609 36.23789 DYNA EXTERN> -155.01691 -1175.41877 0.00000 -157.12091 0.00000 DYNA PRESS> 0.00000 -136.36187 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 -992.14371 246.10322 -1238.24693 298.06203 DYNA PROP> 21.93681 -989.67535 253.30567 2.46836 465.20009 DYNA INTERN> 83.43267 101.00781 0.00000 43.06959 38.85686 DYNA EXTERN> -167.97454 -1182.20520 0.00000 -154.43412 0.00000 DYNA PRESS> 0.00000 -310.13340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.14371 246.10322 -1238.24693 298.06203 DYNA PROP> 21.93681 -988.05497 253.30567 4.08874 465.20009 DYNA INTERN> 83.43267 101.00781 0.00000 43.06959 38.85686 DYNA EXTERN> -167.97454 -1182.20520 0.00000 -154.43412 0.00000 DYNA PRESS> 0.00000 -310.13340 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 -992.04726 235.65840 -1227.70566 285.41204 DYNA PROP> 21.08007 -989.67697 242.76087 2.37029 406.67097 DYNA INTERN> 75.05555 123.76501 0.00000 41.20706 37.27576 DYNA EXTERN> -169.94925 -1180.58197 0.00000 -154.47782 0.00000 DYNA PRESS> 0.00000 -271.11398 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 -991.99148 241.67905 -1233.67053 292.70381 DYNA PROP> 21.80380 -989.61624 248.98171 2.37524 515.71908 DYNA INTERN> 83.68287 105.34030 0.00000 38.91556 36.02358 DYNA EXTERN> -164.02988 -1179.35826 0.00000 -154.24470 0.00000 DYNA PRESS> 0.00000 -343.81272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.14693 242.38469 -1234.53162 293.55843 AVER PROP> 21.82348 -989.71990 249.66705 2.42703 259.89645 AVER INTERN> 83.18203 109.41688 0.00000 37.09077 36.79150 AVER EXTERN> -164.87193 -1182.06162 0.00000 -154.07925 0.00000 AVER PRESS> 0.00000 -173.26430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 192.00000 0.41551 8.38748 8.67137 10.15829 FLUC PROP> 0.69072 0.07241 8.11960 0.44932 246.61505 FLUC INTERN> 6.19724 6.91746 0.00000 4.51215 4.05167 FLUC EXTERN> 6.51006 6.47706 0.00000 1.80677 0.00000 FLUC PRESS> 0.00000 164.41003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.07475391E-04 1.07475391E-04 E AT STEP 0 : -989.77369 -989.77369 CORR. COEFFICIENT : 0.42849118 0.42849118 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.99148 241.67905 -1233.67053 292.70381 DYNA PROP> 21.80380 -987.53791 248.98171 4.45357 515.71908 DYNA INTERN> 83.68287 105.34030 0.00000 38.91556 36.02358 DYNA EXTERN> -164.02988 -1179.35826 0.00000 -154.24470 0.00000 DYNA PRESS> 0.00000 -343.81272 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 -992.37519 248.97116 -1241.34636 301.53547 DYNA PROP> 21.09287 -989.57262 255.66992 2.80257 402.05219 DYNA INTERN> 73.98565 115.86656 0.00000 32.13615 46.74765 DYNA EXTERN> -184.58907 -1173.85965 0.00000 -151.63365 0.00000 DYNA PRESS> 0.00000 -268.03479 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 -991.92772 240.76965 -1232.69737 291.60241 DYNA PROP> 21.64977 -989.50468 248.01195 2.42304 272.84624 DYNA INTERN> 76.55817 124.00833 0.00000 32.79779 34.69650 DYNA EXTERN> -174.39927 -1178.95038 0.00000 -147.40851 0.00000 DYNA PRESS> 0.00000 -181.89749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.92772 240.76965 -1232.69737 291.60241 DYNA PROP> 21.64977 -989.49222 248.01195 2.43550 272.84624 DYNA INTERN> 76.55817 124.00833 0.00000 32.79779 34.69650 DYNA EXTERN> -174.39927 -1178.95038 0.00000 -147.40851 0.00000 DYNA PRESS> 0.00000 -181.89749 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 -991.30692 245.91466 -1237.22158 297.83366 DYNA PROP> 22.72563 -989.68307 253.71777 1.62385 79.48519 DYNA INTERN> 90.50120 101.91068 0.00000 34.24317 38.56803 DYNA EXTERN> -154.90973 -1197.42462 0.00000 -150.11030 0.00000 DYNA PRESS> 0.00000 -52.99013 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 -992.37216 260.98079 -1253.35294 316.08064 DYNA PROP> 21.48229 -989.62159 267.67745 2.75056 266.46627 DYNA INTERN> 87.90115 102.85726 0.00000 32.91782 35.18603 DYNA EXTERN> -170.88278 -1190.92720 0.00000 -150.40523 0.00000 DYNA PRESS> 0.00000 -177.64418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.37216 260.98079 -1253.35294 316.08064 DYNA PROP> 21.48229 -991.48551 267.67745 0.88665 266.46627 DYNA INTERN> 87.90115 102.85726 0.00000 32.91782 35.18603 DYNA EXTERN> -170.88278 -1190.92720 0.00000 -150.40523 0.00000 DYNA PRESS> 0.00000 -177.64418 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 -992.91883 261.08144 -1254.00027 316.20255 DYNA PROP> 20.37120 -989.68017 267.35886 3.23865 353.17788 DYNA INTERN> 74.21363 104.96284 0.00000 28.55913 40.62240 DYNA EXTERN> -157.86347 -1191.37688 0.00000 -153.11791 0.00000 DYNA PRESS> 0.00000 -235.45192 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 -992.57374 241.01548 -1233.58922 291.90014 DYNA PROP> 21.00464 -989.82330 247.67966 2.75044 417.10905 DYNA INTERN> 74.89141 107.86151 0.00000 42.55525 33.19967 DYNA EXTERN> -156.65398 -1176.97410 0.00000 -158.46898 0.00000 DYNA PRESS> 0.00000 -278.07270 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> 96600 193.20000 -992.57374 241.01548 -1233.58922 291.90014 DYNA PROP> 21.00464 -990.13228 247.67966 2.44146 417.10905 DYNA INTERN> 74.89141 107.86151 0.00000 42.55525 33.19967 DYNA EXTERN> -156.65398 -1176.97410 0.00000 -158.46898 0.00000 DYNA PRESS> 0.00000 -278.07270 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 -992.67758 260.84791 -1253.52549 315.91971 DYNA PROP> 20.69589 -989.79824 267.34399 2.87933 88.39814 DYNA INTERN> 72.53647 96.04845 0.00000 46.42986 31.78605 DYNA EXTERN> -164.22360 -1178.28075 0.00000 -157.82196 0.00000 DYNA PRESS> 0.00000 -58.93209 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 -992.15120 243.89920 -1236.05040 295.39268 DYNA PROP> 21.26999 -989.81577 250.92391 2.33544 232.75557 DYNA INTERN> 84.48639 102.85971 0.00000 28.37156 32.80806 DYNA EXTERN> -151.55618 -1177.76345 0.00000 -155.25650 0.00000 DYNA PRESS> 0.00000 -155.17038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.15120 243.89920 -1236.05040 295.39268 DYNA PROP> 21.26999 -989.74552 250.92391 2.40568 232.75557 DYNA INTERN> 84.48639 102.85971 0.00000 28.37156 32.80806 DYNA EXTERN> -151.55618 -1177.76345 0.00000 -155.25650 0.00000 DYNA PRESS> 0.00000 -155.17038 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 -992.99088 247.89546 -1240.88634 300.23266 DYNA PROP> 19.96967 -989.80845 254.19842 3.18243 549.53363 DYNA INTERN> 71.84246 114.05983 0.00000 36.86455 32.02104 DYNA EXTERN> -162.82010 -1176.63156 0.00000 -156.22256 0.00000 DYNA PRESS> 0.00000 -366.35575 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 -991.48172 231.06102 -1222.54274 279.84404 DYNA PROP> 22.48693 -989.79842 238.79480 1.68330 632.21449 DYNA INTERN> 89.88333 116.38844 0.00000 28.85631 37.27791 DYNA EXTERN> -158.33538 -1181.26811 0.00000 -155.34524 0.00000 DYNA PRESS> 0.00000 -421.47633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.06975 244.48106 -1236.55081 296.09739 AVER PROP> 21.42680 -989.70910 251.56474 2.36065 257.44265 AVER INTERN> 80.37692 110.91701 0.00000 35.72816 37.68823 AVER EXTERN> -166.46285 -1181.24083 0.00000 -153.55746 0.00000 AVER PRESS> 0.00000 -171.62843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 194.00000 0.38675 8.27432 8.51191 10.02125 FLUC PROP> 0.66047 0.12482 8.03371 0.40886 255.41256 FLUC INTERN> 6.03569 7.72884 0.00000 4.07552 4.46335 FLUC EXTERN> 6.86353 7.07372 0.00000 3.56248 0.00000 FLUC PRESS> 0.00000 170.27504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.47099716E-04 -3.47099716E-04 E AT STEP 0 : -989.53538 -989.53538 CORR. COEFFICIENT : -0.80273820 -0.80273820 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.48172 231.06102 -1222.54274 279.84404 DYNA PROP> 22.48693 -987.67289 238.79480 3.80883 632.21449 DYNA INTERN> 89.88333 116.38844 0.00000 28.85631 37.27791 DYNA EXTERN> -158.33538 -1181.26811 0.00000 -155.34524 0.00000 DYNA PRESS> 0.00000 -421.47633 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 -991.75129 237.82350 -1229.57479 288.03425 DYNA PROP> 21.60120 -989.59680 244.89761 2.15449 539.51101 DYNA INTERN> 81.13720 115.74412 0.00000 33.64310 35.53302 DYNA EXTERN> -161.01380 -1184.41476 0.00000 -150.20367 0.00000 DYNA PRESS> 0.00000 -359.67401 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 -992.10285 243.71677 -1235.81962 295.17174 DYNA PROP> 21.13360 -989.56328 250.39068 2.53957 -186.33329 DYNA INTERN> 85.53757 94.01994 0.00000 41.23746 31.65152 DYNA EXTERN> -162.24863 -1179.64744 0.00000 -146.37004 0.00000 DYNA PRESS> 0.00000 124.22219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.10285 243.71677 -1235.81962 295.17174 DYNA PROP> 21.13360 -989.40005 250.39068 2.70279 -186.33329 DYNA INTERN> 85.53757 94.01994 0.00000 41.23746 31.65152 DYNA EXTERN> -162.24863 -1179.64744 0.00000 -146.37004 0.00000 DYNA PRESS> 0.00000 124.22219 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 -991.78401 244.35735 -1236.14136 295.94756 DYNA PROP> 22.02911 -989.84416 251.73544 1.93985 -70.73932 DYNA INTERN> 86.86841 98.78343 0.00000 40.97860 34.79758 DYNA EXTERN> -159.32828 -1187.70205 0.00000 -150.53906 0.00000 DYNA PRESS> 0.00000 47.15955 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 -992.11795 234.66056 -1226.77851 284.20353 DYNA PROP> 21.55106 -989.78753 241.71637 2.33042 537.80781 DYNA INTERN> 84.11825 114.43947 0.00000 41.52053 35.48615 DYNA EXTERN> -180.04505 -1167.85023 0.00000 -154.44762 0.00000 DYNA PRESS> 0.00000 -358.53854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.11795 234.66056 -1226.77851 284.20353 DYNA PROP> 21.55106 -988.59788 241.71637 3.52007 537.80781 DYNA INTERN> 84.11825 114.43947 0.00000 41.52053 35.48615 DYNA EXTERN> -180.04505 -1167.85023 0.00000 -154.44762 0.00000 DYNA PRESS> 0.00000 -358.53854 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 -992.18551 240.50398 -1232.68949 291.28065 DYNA PROP> 21.43585 -989.71371 247.52541 2.47180 38.69664 DYNA INTERN> 79.11424 115.78978 0.00000 31.84599 43.63567 DYNA EXTERN> -158.56998 -1191.56800 0.00000 -152.93720 0.00000 DYNA PRESS> 0.00000 -25.79776 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 -992.01680 241.05491 -1233.07171 291.94789 DYNA PROP> 22.51955 -989.81723 248.53290 2.19958 691.11963 DYNA INTERN> 88.68766 106.71848 0.00000 38.34504 33.92630 DYNA EXTERN> -173.72771 -1171.49576 0.00000 -155.52571 0.00000 DYNA PRESS> 0.00000 -460.74642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.01680 241.05491 -1233.07171 291.94789 DYNA PROP> 22.51955 -988.14439 248.53290 3.87241 691.11963 DYNA INTERN> 88.68766 106.71848 0.00000 38.34504 33.92630 DYNA EXTERN> -173.72771 -1171.49576 0.00000 -155.52571 0.00000 DYNA PRESS> 0.00000 -460.74642 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 -992.20217 233.82123 -1226.02340 283.18700 DYNA PROP> 22.61229 -989.78102 241.16485 2.42115 137.67183 DYNA INTERN> 93.35277 107.17518 0.00000 37.38594 32.82684 DYNA EXTERN> -170.10076 -1173.93677 0.00000 -152.72660 0.00000 DYNA PRESS> 0.00000 -91.78122 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 -993.13737 245.10676 -1238.24413 296.85519 DYNA PROP> 20.44315 -989.69021 251.42768 3.44716 355.90594 DYNA INTERN> 76.91801 108.00214 0.00000 43.81915 44.17782 DYNA EXTERN> -162.60172 -1196.66649 0.00000 -151.89305 0.00000 DYNA PRESS> 0.00000 -237.27062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.13737 245.10676 -1238.24413 296.85519 DYNA PROP> 20.44315 -991.32084 251.42768 1.81652 355.90594 DYNA INTERN> 76.91801 108.00214 0.00000 43.81915 44.17782 DYNA EXTERN> -162.60172 -1196.66649 0.00000 -151.89305 0.00000 DYNA PRESS> 0.00000 -237.27062 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 -992.11410 228.62703 -1220.74113 276.89616 DYNA PROP> 22.00266 -989.71347 235.74186 2.40063 110.15897 DYNA INTERN> 81.74982 107.45359 0.00000 49.35200 43.23765 DYNA EXTERN> -172.34039 -1178.04986 0.00000 -152.14394 0.00000 DYNA PRESS> 0.00000 -73.43932 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 -991.55585 225.45501 -1217.01086 273.05444 DYNA PROP> 22.24845 -989.82537 233.07687 1.73049 148.72068 DYNA INTERN> 82.09871 128.79831 0.00000 42.04681 37.26334 DYNA EXTERN> -164.29916 -1190.97022 0.00000 -151.94865 0.00000 DYNA PRESS> 0.00000 -99.14712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.10203 242.30288 -1234.40492 293.45934 AVER PROP> 21.52029 -989.73523 249.40391 2.36680 244.42475 AVER INTERN> 81.72838 111.17468 0.00000 37.65809 35.68951 AVER EXTERN> -165.65184 -1182.96903 0.00000 -152.03471 0.00000 AVER PRESS> 0.00000 -162.94983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 196.00000 0.39376 8.42766 8.65101 10.20696 FLUC PROP> 0.66698 0.09166 8.18366 0.41303 225.56724 FLUC INTERN> 5.98317 6.70172 0.00000 3.82948 4.20814 FLUC EXTERN> 7.25058 6.78411 0.00000 2.12676 0.00000 FLUC PRESS> 0.00000 150.37816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44374204E-04 -1.44374204E-04 E AT STEP 0 : -989.66297 -989.66297 CORR. COEFFICIENT : -0.45470510 -0.45470510 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.55585 225.45501 -1217.01086 273.05444 DYNA PROP> 22.24845 -988.58379 233.07687 2.97206 148.72068 DYNA INTERN> 82.09871 128.79831 0.00000 42.04681 37.26334 DYNA EXTERN> -164.29916 -1190.97022 0.00000 -151.94865 0.00000 DYNA PRESS> 0.00000 -99.14712 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 -991.95162 255.98831 -1247.93993 310.03412 DYNA PROP> 21.85465 -989.83195 263.09820 2.11966 69.49480 DYNA INTERN> 77.19825 111.83545 0.00000 32.36027 39.57097 DYNA EXTERN> -162.00988 -1194.34384 0.00000 -152.55115 0.00000 DYNA PRESS> 0.00000 -46.32987 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 -991.32067 232.41747 -1223.73814 281.48686 DYNA PROP> 22.68269 -989.79902 240.17124 1.52164 428.98016 DYNA INTERN> 90.78475 123.69155 0.00000 36.00263 34.32137 DYNA EXTERN> -172.78948 -1182.64922 0.00000 -153.09973 0.00000 DYNA PRESS> 0.00000 -285.98677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32067 232.41747 -1223.73814 281.48686 DYNA PROP> 22.68269 -985.22108 240.17124 6.09959 428.98016 DYNA INTERN> 90.78475 123.69155 0.00000 36.00263 34.32137 DYNA EXTERN> -172.78948 -1182.64922 0.00000 -153.09973 0.00000 DYNA PRESS> 0.00000 -285.98677 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 -992.08801 252.36996 -1244.45796 305.65184 DYNA PROP> 21.22334 -989.82661 259.23643 2.26140 176.63918 DYNA INTERN> 80.55067 111.68787 0.00000 35.96037 40.63051 DYNA EXTERN> -172.12566 -1189.00064 0.00000 -152.16108 0.00000 DYNA PRESS> 0.00000 -117.75945 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 -991.95251 246.34450 -1238.29701 298.35425 DYNA PROP> 20.80807 -989.75438 253.06380 2.19813 310.14066 DYNA INTERN> 76.58303 117.42445 0.00000 36.26180 31.01312 DYNA EXTERN> -166.44988 -1181.50468 0.00000 -151.62486 0.00000 DYNA PRESS> 0.00000 -206.76044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.95251 246.34450 -1238.29701 298.35425 DYNA PROP> 20.80807 -988.96339 253.06380 2.98912 310.14066 DYNA INTERN> 76.58303 117.42445 0.00000 36.26180 31.01312 DYNA EXTERN> -166.44988 -1181.50468 0.00000 -151.62486 0.00000 DYNA PRESS> 0.00000 -206.76044 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 -991.44885 243.32233 -1234.77118 294.69402 DYNA PROP> 22.19097 -989.72343 250.58438 1.72542 -334.51779 DYNA INTERN> 82.23390 109.91891 0.00000 38.22155 37.76710 DYNA EXTERN> -164.90202 -1189.42486 0.00000 -148.58577 0.00000 DYNA PRESS> 0.00000 223.01186 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 -993.12783 264.97310 -1258.10094 320.91584 DYNA PROP> 19.68697 -989.55541 270.77771 3.57242 217.21906 DYNA INTERN> 66.77531 102.21712 0.00000 34.85436 37.78097 DYNA EXTERN> -167.93953 -1178.81913 0.00000 -152.97004 0.00000 DYNA PRESS> 0.00000 -144.81271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.12783 264.97310 -1258.10094 320.91584 DYNA PROP> 19.68697 -991.40304 270.77771 1.72480 217.21906 DYNA INTERN> 66.77531 102.21712 0.00000 34.85436 37.78097 DYNA EXTERN> -167.93953 -1178.81913 0.00000 -152.97004 0.00000 DYNA PRESS> 0.00000 -144.81271 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 -991.65087 242.91585 -1234.56672 294.20172 DYNA PROP> 21.69743 -989.64712 250.23939 2.00375 298.31921 DYNA INTERN> 82.15026 117.64866 0.00000 37.06065 33.25027 DYNA EXTERN> -163.64703 -1190.05407 0.00000 -150.97545 0.00000 DYNA PRESS> 0.00000 -198.87948 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 -992.40220 254.69709 -1247.09929 308.47029 DYNA PROP> 20.76781 -989.64861 261.29545 2.75360 41.72790 DYNA INTERN> 74.20319 109.42316 0.00000 39.24699 37.40270 DYNA EXTERN> -172.84069 -1181.71248 0.00000 -152.82216 0.00000 DYNA PRESS> 0.00000 -27.81860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.40220 254.69709 -1247.09929 308.47029 DYNA PROP> 20.76781 -990.62426 261.29545 1.77794 41.72790 DYNA INTERN> 74.20319 109.42316 0.00000 39.24699 37.40270 DYNA EXTERN> -172.84069 -1181.71248 0.00000 -152.82216 0.00000 DYNA PRESS> 0.00000 -27.81860 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 -991.91407 239.53521 -1231.44928 290.10734 DYNA PROP> 21.55675 -989.71216 246.49991 2.20191 462.12991 DYNA INTERN> 77.22342 122.87358 0.00000 42.33531 39.47001 DYNA EXTERN> -171.92129 -1187.19087 0.00000 -154.23945 0.00000 DYNA PRESS> 0.00000 -308.08661 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 -991.93040 245.18717 -1237.11757 296.95258 DYNA PROP> 20.83209 -989.81840 251.98128 2.11201 -186.27989 DYNA INTERN> 71.41037 116.68363 0.00000 39.90050 42.55772 DYNA EXTERN> -170.65860 -1183.00912 0.00000 -154.00206 0.00000 DYNA PRESS> 0.00000 124.18659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.03297 244.78705 -1236.82001 296.46798 AVER PROP> 21.28786 -989.72670 251.70974 2.30626 246.21431 AVER INTERN> 80.35412 113.43998 0.00000 38.21742 36.58967 AVER EXTERN> -167.67240 -1185.47415 0.00000 -152.27464 0.00000 AVER PRESS> 0.00000 -164.14287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 198.00000 0.37189 8.14875 8.40084 9.86916 FLUC PROP> 0.62583 0.06954 7.91521 0.40160 244.18033 FLUC INTERN> 6.00090 7.16464 0.00000 4.63367 3.85533 FLUC EXTERN> 6.53077 6.00371 0.00000 1.56710 0.00000 FLUC PRESS> 0.00000 162.78689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05750150E-04 1.05750150E-04 E AT STEP 0 : -989.77963 -989.77963 CORR. COEFFICIENT : 0.43896059 0.43896059 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.93040 245.18717 -1237.11757 296.95258 DYNA PROP> 20.83209 -994.33643 251.98128 -2.40603 -186.27989 DYNA INTERN> 71.41037 116.68363 0.00000 39.90050 42.55772 DYNA EXTERN> -170.65860 -1183.00912 0.00000 -154.00206 0.00000 DYNA PRESS> 0.00000 124.18659 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 -991.55483 237.93776 -1229.49259 288.17263 DYNA PROP> 21.32178 -989.83746 245.27354 1.71738 -24.69500 DYNA INTERN> 76.80326 118.37773 0.00000 32.76596 38.06989 DYNA EXTERN> -152.20982 -1187.70754 0.00000 -155.59207 0.00000 DYNA PRESS> 0.00000 16.46333 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 -992.37400 246.47943 -1238.85343 298.51767 DYNA PROP> 20.92712 -989.84953 253.04824 2.52447 161.28112 DYNA INTERN> 75.48031 103.16708 0.00000 32.71808 45.98905 DYNA EXTERN> -158.77075 -1180.30687 0.00000 -157.13032 0.00000 DYNA PRESS> 0.00000 -107.52074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.37400 246.47943 -1238.85343 298.51767 DYNA PROP> 20.92712 -991.24602 253.04824 1.12798 161.28112 DYNA INTERN> 75.48031 103.16708 0.00000 32.71808 45.98905 DYNA EXTERN> -158.77075 -1180.30687 0.00000 -157.13032 0.00000 DYNA PRESS> 0.00000 -107.52074 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 -992.82600 255.37134 -1248.19734 309.28689 DYNA PROP> 20.18637 -989.75392 261.53941 3.07208 300.60712 DYNA INTERN> 63.59351 103.70680 0.00000 31.25733 39.90195 DYNA EXTERN> -149.30756 -1177.10324 0.00000 -160.24613 0.00000 DYNA PRESS> 0.00000 -200.40475 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 -991.44123 233.63292 -1225.07415 282.95893 DYNA PROP> 21.88229 -989.72513 240.99945 1.71609 450.75428 DYNA INTERN> 94.72756 105.90166 0.00000 35.96739 44.55327 DYNA EXTERN> -164.47217 -1184.39523 0.00000 -157.35662 0.00000 DYNA PRESS> 0.00000 -300.50285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.44123 233.63292 -1225.07415 282.95893 DYNA PROP> 21.88229 -989.93690 240.99945 1.50432 450.75428 DYNA INTERN> 94.72756 105.90166 0.00000 35.96739 44.55327 DYNA EXTERN> -164.47217 -1184.39523 0.00000 -157.35662 0.00000 DYNA PRESS> 0.00000 -300.50285 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 -991.45484 251.75596 -1243.21081 304.90822 DYNA PROP> 21.60484 -989.55552 259.04005 1.89932 -248.37716 DYNA INTERN> 81.26902 110.37716 0.00000 39.73946 32.70063 DYNA EXTERN> -168.49567 -1189.58518 0.00000 -149.21623 0.00000 DYNA PRESS> 0.00000 165.58477 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 -991.39264 235.82273 -1227.21536 285.61106 DYNA PROP> 21.59458 -989.49083 243.06635 1.90180 -149.50823 DYNA INTERN> 84.43779 116.01249 0.00000 40.85471 37.86279 DYNA EXTERN> -164.66242 -1194.96957 0.00000 -146.75116 0.00000 DYNA PRESS> 0.00000 99.67216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.39264 235.82273 -1227.21536 285.61106 DYNA PROP> 21.59458 -987.30406 243.06635 4.08857 -149.50823 DYNA INTERN> 84.43779 116.01249 0.00000 40.85471 37.86279 DYNA EXTERN> -164.66242 -1194.96957 0.00000 -146.75116 0.00000 DYNA PRESS> 0.00000 99.67216 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 -991.97108 253.60279 -1245.57388 307.14496 DYNA PROP> 21.45295 -989.65835 260.50922 2.31273 457.76471 DYNA INTERN> 86.84182 100.02164 0.00000 33.79973 45.67774 DYNA EXTERN> -175.94658 -1182.49406 0.00000 -153.47416 0.00000 DYNA PRESS> 0.00000 -305.17647 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 -991.74198 240.07820 -1231.82018 290.76498 DYNA PROP> 21.29505 -989.80196 247.16041 1.94002 243.91816 DYNA INTERN> 79.88615 116.38023 0.00000 38.45957 37.11431 DYNA EXTERN> -169.41005 -1175.42323 0.00000 -158.82716 0.00000 DYNA PRESS> 0.00000 -162.61211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.74198 240.07820 -1231.82018 290.76498 DYNA PROP> 21.29505 -990.68797 247.16041 1.05401 243.91816 DYNA INTERN> 79.88615 116.38023 0.00000 38.45957 37.11431 DYNA EXTERN> -169.41005 -1175.42323 0.00000 -158.82716 0.00000 DYNA PRESS> 0.00000 -162.61211 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 -992.30594 238.60281 -1230.90874 288.97808 DYNA PROP> 21.08081 -989.76887 245.24559 2.53707 98.17469 DYNA INTERN> 73.21775 116.21259 0.00000 34.97451 39.41198 DYNA EXTERN> -165.42930 -1172.85292 0.00000 -156.44335 0.00000 DYNA PRESS> 0.00000 -65.44980 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 -992.15816 247.62138 -1239.77953 299.90071 DYNA PROP> 20.89853 -989.70622 254.33654 2.45193 -47.14376 DYNA INTERN> 78.02152 113.43563 0.00000 29.43470 34.08268 DYNA EXTERN> -167.87623 -1172.48596 0.00000 -154.39187 0.00000 DYNA PRESS> 0.00000 31.42917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.99232 244.20910 -1236.20142 295.76801 AVER PROP> 21.15595 -989.70183 251.07526 2.29049 255.95227 AVER INTERN> 80.27623 109.69269 0.00000 37.14309 36.99293 AVER EXTERN> -164.33913 -1180.83523 0.00000 -155.13200 0.00000 AVER PRESS> 0.00000 -170.63485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 200.00000 0.42195 8.71553 8.99867 10.55561 FLUC PROP> 0.65973 0.13150 8.44959 0.44040 293.07113 FLUC INTERN> 6.29071 7.00274 0.00000 4.04018 4.17237 FLUC EXTERN> 9.28918 8.35569 0.00000 3.87601 0.00000 FLUC PRESS> 0.00000 195.38075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.01279132E-04 1.01279132E-04 E AT STEP 0 : -989.75252 -989.75252 CORR. COEFFICIENT : 0.22233959 0.22233959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.15816 247.62138 -1239.77953 299.90071 DYNA PROP> 20.89853 -989.59368 254.33654 2.56448 -47.14376 DYNA INTERN> 78.02152 113.43563 0.00000 29.43470 34.08268 DYNA EXTERN> -167.87623 -1172.48596 0.00000 -154.39187 0.00000 DYNA PRESS> 0.00000 31.42917 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 -991.39701 250.05822 -1241.45523 302.85203 DYNA PROP> 21.66250 -989.79323 257.37660 1.60378 349.04268 DYNA INTERN> 80.98698 110.84025 0.00000 38.15337 39.01757 DYNA EXTERN> -170.78154 -1184.57825 0.00000 -155.09361 0.00000 DYNA PRESS> 0.00000 -232.69512 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 -992.44201 251.52649 -1243.96850 304.63030 DYNA PROP> 20.00437 -989.62986 257.74407 2.81214 693.70300 DYNA INTERN> 76.82110 101.16934 0.00000 42.59700 35.25193 DYNA EXTERN> -167.64723 -1176.03335 0.00000 -156.12728 0.00000 DYNA PRESS> 0.00000 -462.46867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.44201 251.52649 -1243.96850 304.63030 DYNA PROP> 20.00437 -992.55290 257.74407 -0.11090 693.70300 DYNA INTERN> 76.82110 101.16934 0.00000 42.59700 35.25193 DYNA EXTERN> -167.64723 -1176.03335 0.00000 -156.12728 0.00000 DYNA PRESS> 0.00000 -462.46867 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 -991.32553 230.90253 -1222.22806 279.65208 DYNA PROP> 21.59539 -989.58678 238.10266 1.73875 18.44931 DYNA INTERN> 85.72191 120.26029 0.00000 40.48601 28.49815 DYNA EXTERN> -160.41599 -1186.40859 0.00000 -150.36983 0.00000 DYNA PRESS> 0.00000 -12.29954 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 -991.63400 233.59214 -1225.22615 282.90954 DYNA PROP> 20.87591 -989.64282 240.43816 1.99118 314.94675 DYNA INTERN> 84.96516 110.47348 0.00000 43.20536 38.98498 DYNA EXTERN> -178.73844 -1171.25095 0.00000 -152.86574 0.00000 DYNA PRESS> 0.00000 -209.96450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.63400 233.59214 -1225.22615 282.90954 DYNA PROP> 20.87591 -989.80802 240.43816 1.82598 314.94675 DYNA INTERN> 84.96516 110.47348 0.00000 43.20536 38.98498 DYNA EXTERN> -178.73844 -1171.25095 0.00000 -152.86574 0.00000 DYNA PRESS> 0.00000 -209.96450 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 -992.43511 257.62300 -1250.05811 312.01394 DYNA PROP> 19.93573 -989.52491 263.82647 2.91020 362.60601 DYNA INTERN> 74.38570 108.33547 0.00000 39.69435 28.37266 DYNA EXTERN> -176.97543 -1171.24925 0.00000 -152.62161 0.00000 DYNA PRESS> 0.00000 -241.73734 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 -991.80408 233.36892 -1225.17300 282.63919 DYNA PROP> 20.89157 -989.48415 240.12506 2.31993 511.65677 DYNA INTERN> 86.24877 104.56921 0.00000 40.50950 34.14075 DYNA EXTERN> -164.18398 -1176.00664 0.00000 -150.45061 0.00000 DYNA PRESS> 0.00000 -341.10451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.80408 233.36892 -1225.17300 282.63919 DYNA PROP> 20.89157 -989.37995 240.12506 2.42413 511.65677 DYNA INTERN> 86.24877 104.56921 0.00000 40.50950 34.14075 DYNA EXTERN> -164.18398 -1176.00664 0.00000 -150.45061 0.00000 DYNA PRESS> 0.00000 -341.10451 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 -991.92673 250.77513 -1242.70186 303.72030 DYNA PROP> 21.17230 -989.52237 257.51275 2.40436 0.91445 DYNA INTERN> 82.32824 111.01363 0.00000 39.45086 31.89406 DYNA EXTERN> -160.87110 -1196.84240 0.00000 -149.67515 0.00000 DYNA PRESS> 0.00000 -0.60964 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 -991.81903 249.68023 -1241.49926 302.39424 DYNA PROP> 21.26555 -989.61720 256.66338 2.20183 112.85505 DYNA INTERN> 80.40649 109.42384 0.00000 38.57357 36.69242 DYNA EXTERN> -167.43701 -1189.84392 0.00000 -149.31466 0.00000 DYNA PRESS> 0.00000 -75.23670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.81903 249.68023 -1241.49926 302.39424 DYNA PROP> 21.26555 -988.78045 256.66338 3.03858 112.85505 DYNA INTERN> 80.40649 109.42384 0.00000 38.57357 36.69242 DYNA EXTERN> -167.43701 -1189.84392 0.00000 -149.31466 0.00000 DYNA PRESS> 0.00000 -75.23670 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 -991.47114 241.03101 -1232.50216 291.91895 DYNA PROP> 21.67837 -989.63498 248.31960 1.83616 129.63429 DYNA INTERN> 82.19401 109.21061 0.00000 42.94515 35.34534 DYNA EXTERN> -177.45028 -1172.11856 0.00000 -152.62843 0.00000 DYNA PRESS> 0.00000 -86.42286 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 -991.82205 240.99015 -1232.81220 291.86946 DYNA PROP> 21.23253 -989.53124 247.78599 2.29081 -542.03848 DYNA INTERN> 82.65837 113.77825 0.00000 38.17491 29.72325 DYNA EXTERN> -153.44471 -1192.32680 0.00000 -151.37547 0.00000 DYNA PRESS> 0.00000 361.35899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.87964 243.25361 -1235.13325 294.61080 AVER PROP> 21.03319 -989.61820 250.03714 2.26143 251.58958 AVER INTERN> 80.06525 110.04337 0.00000 41.59469 34.02944 AVER EXTERN> -168.07026 -1180.71004 0.00000 -152.08570 0.00000 AVER PRESS> 0.00000 -167.72639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 202.00000 0.37707 8.87104 9.11367 10.74395 FLUC PROP> 0.63173 0.07892 8.65464 0.40365 262.90334 FLUC INTERN> 6.26190 7.08315 0.00000 4.88275 4.17610 FLUC EXTERN> 7.56216 7.43220 0.00000 2.19009 0.00000 FLUC PRESS> 0.00000 175.26890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66818493E-04 1.66818493E-04 E AT STEP 0 : -989.70170 -989.70170 CORR. COEFFICIENT : 0.61018854 0.61018854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.82205 240.99015 -1232.81220 291.86946 DYNA PROP> 21.23253 -988.03357 247.78599 3.78848 -542.03848 DYNA INTERN> 82.65837 113.77825 0.00000 38.17491 29.72325 DYNA EXTERN> -153.44471 -1192.32680 0.00000 -151.37547 0.00000 DYNA PRESS> 0.00000 361.35899 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 -991.81209 244.71553 -1236.52763 296.38137 DYNA PROP> 21.41679 -989.63724 251.69695 2.17486 581.92293 DYNA INTERN> 84.73371 112.28983 0.00000 31.74701 29.07853 DYNA EXTERN> -154.32054 -1187.22894 0.00000 -152.82724 0.00000 DYNA PRESS> 0.00000 -387.94862 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 -991.89733 233.03878 -1224.93611 282.23934 DYNA PROP> 20.96296 -989.56350 239.81542 2.33384 808.87661 DYNA INTERN> 75.36552 117.62992 0.00000 40.01335 41.19435 DYNA EXTERN> -174.20853 -1173.19752 0.00000 -151.73320 0.00000 DYNA PRESS> 0.00000 -539.25108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03713 OLD TEMPERATURE - 282.2393 NEW TEMPERATURE - 303.5885 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.2260178 VELOCITY : 3.44245746E-14 -2.87971420E-14 1.41678489E-02 ANGULAR MOMENTUM : 194.26658 -295.54672 4.83775356E-11 KINETIC ENERGY : 0.35299670 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -975.01411 249.92200 -1224.93611 302.68706 DYNA PROP> 20.96296 -972.75215 256.70272 2.26196 810.87163 DYNA INTERN> 75.36552 117.62992 0.00000 40.01335 41.19435 DYNA EXTERN> -174.20853 -1173.19752 0.00000 -151.73320 0.00000 DYNA PRESS> 0.00000 -540.58109 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 -974.54549 251.22988 -1225.77536 304.27106 DYNA PROP> 21.69380 -972.37806 258.54639 2.16743 68.09522 DYNA INTERN> 77.15260 123.02568 0.00000 41.49051 43.99460 DYNA EXTERN> -170.75204 -1195.57069 0.00000 -145.11602 0.00000 DYNA PRESS> 0.00000 -45.39681 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 -974.97149 251.69957 -1226.67106 304.83992 DYNA PROP> 21.60756 -972.34991 258.87192 2.62157 -62.49735 DYNA INTERN> 82.63027 110.15952 0.00000 36.84245 41.23678 DYNA EXTERN> -159.95416 -1192.69255 0.00000 -144.89337 0.00000 DYNA PRESS> 0.00000 41.66490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98019 OLD TEMPERATURE - 304.8399 NEW TEMPERATURE - 292.8828 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.2225078 VELOCITY : 1.32071497E-15 1.05126892E-15 1.46315329E-03 ANGULAR MOMENTUM : 38.017585 125.06163 -1.36574910E-10 KINETIC ENERGY : 3.76480484E-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> 101400 202.80000 -984.88073 241.79033 -1226.67106 292.83857 DYNA PROP> 21.60756 -982.49263 248.95947 2.38811 -63.66799 DYNA INTERN> 82.63027 110.15952 0.00000 36.84245 41.23678 DYNA EXTERN> -159.95416 -1192.69255 0.00000 -144.89337 0.00000 DYNA PRESS> 0.00000 42.44533 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 -984.74160 246.20417 -1230.94578 298.18430 DYNA PROP> 21.92307 -982.51796 253.48210 2.22364 691.52906 DYNA INTERN> 83.53159 120.16878 0.00000 32.51898 42.49390 DYNA EXTERN> -179.05532 -1180.09874 0.00000 -150.50496 0.00000 DYNA PRESS> 0.00000 -461.01937 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 -985.15194 247.41311 -1232.56505 299.64847 DYNA PROP> 21.10965 -982.38935 254.31355 2.76259 -229.38347 DYNA INTERN> 81.21153 117.64320 0.00000 36.72533 35.28166 DYNA EXTERN> -164.35445 -1185.74805 0.00000 -153.32427 0.00000 DYNA PRESS> 0.00000 152.92231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101600 203.20000 -985.15194 247.41311 -1232.56505 299.64847 DYNA PROP> 21.10965 -980.74898 254.31355 4.40296 -229.38347 DYNA INTERN> 81.21153 117.64320 0.00000 36.72533 35.28166 DYNA EXTERN> -164.35445 -1185.74805 0.00000 -153.32427 0.00000 DYNA PRESS> 0.00000 152.92231 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 -984.65910 250.48334 -1235.14244 303.36691 DYNA PROP> 21.28635 -982.47735 257.66319 2.18175 238.25131 DYNA INTERN> 78.81837 119.56574 0.00000 40.61170 36.27029 DYNA EXTERN> -171.85669 -1187.15003 0.00000 -151.40183 0.00000 DYNA PRESS> 0.00000 -158.83420 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 -985.10684 251.23000 -1236.33684 304.27121 DYNA PROP> 21.27046 -982.53241 257.86196 2.57442 432.61694 DYNA INTERN> 86.94968 96.48120 0.00000 39.48118 39.24674 DYNA EXTERN> -164.55383 -1179.86803 0.00000 -154.07377 0.00000 DYNA PRESS> 0.00000 -288.41129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.10684 251.23000 -1236.33684 304.27121 DYNA PROP> 21.27046 -983.22996 257.86196 1.87687 432.61694 DYNA INTERN> 86.94968 96.48120 0.00000 39.48118 39.24674 DYNA EXTERN> -164.55383 -1179.86803 0.00000 -154.07377 0.00000 DYNA PRESS> 0.00000 -288.41129 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 -984.78065 235.21215 -1219.99280 284.87157 DYNA PROP> 21.18740 -982.51307 242.00201 2.26759 294.37046 DYNA INTERN> 82.46095 108.11159 0.00000 38.90207 39.95977 DYNA EXTERN> -167.32685 -1162.49459 0.00000 -159.60574 0.00000 DYNA PRESS> 0.00000 -196.24697 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 -984.69823 254.19931 -1238.89754 307.86742 DYNA PROP> 20.91660 -982.46146 260.90926 2.23677 116.07182 DYNA INTERN> 76.96195 108.61167 0.00000 39.58968 33.55397 DYNA EXTERN> -152.04334 -1187.59941 0.00000 -157.97206 0.00000 DYNA PRESS> 0.00000 -77.38121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.21294 246.88683 -1231.09977 299.01108 AVER PROP> 21.33452 -981.87892 253.89057 2.33403 246.74323 AVER INTERN> 80.56713 111.36054 0.00000 39.98229 38.72446 AVER EXTERN> -167.99540 -1181.86188 0.00000 -151.87691 0.00000 AVER PRESS> 0.00000 -164.49549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 204.00000 5.47851 9.52788 8.80890 11.53947 FLUC PROP> 0.59371 5.50404 9.42929 0.34598 275.54608 FLUC INTERN> 6.25825 7.21055 0.00000 4.70921 4.67465 FLUC EXTERN> 8.22829 8.81393 0.00000 4.10738 0.00000 FLUC PRESS> 0.00000 183.69739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92465154E-03 1.92465154E-03 E AT STEP 0 : -982.84220 -982.84220 CORR. COEFFICIENT : 0.10094389 0.10094389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.69823 254.19931 -1238.89754 307.86742 DYNA PROP> 20.91660 -982.59257 260.90926 2.10566 116.07182 DYNA INTERN> 76.96195 108.61167 0.00000 39.58968 33.55397 DYNA EXTERN> -152.04334 -1187.59941 0.00000 -157.97206 0.00000 DYNA PRESS> 0.00000 -77.38121 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 -985.04705 247.19268 -1232.23973 299.38150 DYNA PROP> 20.39488 -982.41611 253.57814 2.63094 398.53899 DYNA INTERN> 76.16814 104.33924 0.00000 31.28335 47.06968 DYNA EXTERN> -158.56899 -1176.83797 0.00000 -155.69317 0.00000 DYNA PRESS> 0.00000 -265.69266 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 -984.44542 238.23718 -1222.68260 288.53527 DYNA PROP> 21.35426 -982.42022 245.38339 2.02519 104.82127 DYNA INTERN> 80.53633 114.83408 0.00000 39.84048 42.01487 DYNA EXTERN> -165.95972 -1181.67125 0.00000 -152.27740 0.00000 DYNA PRESS> 0.00000 -69.88085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.44542 238.23718 -1222.68260 288.53527 DYNA PROP> 21.35426 -981.54061 245.38339 2.90481 104.82127 DYNA INTERN> 80.53633 114.83408 0.00000 39.84048 42.01487 DYNA EXTERN> -165.95972 -1181.67125 0.00000 -152.27740 0.00000 DYNA PRESS> 0.00000 -69.88085 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 -984.57376 240.02376 -1224.59752 290.69904 DYNA PROP> 20.77224 -982.56366 247.02077 2.01010 -300.70945 DYNA INTERN> 83.81365 109.57883 0.00000 32.25706 38.45594 DYNA EXTERN> -157.43476 -1175.59658 0.00000 -155.67166 0.00000 DYNA PRESS> 0.00000 200.47297 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 -984.64819 242.48900 -1227.13719 293.68475 DYNA PROP> 21.82334 -982.54963 249.75392 2.09857 409.43279 DYNA INTERN> 86.75713 118.76905 0.00000 38.79648 34.39176 DYNA EXTERN> -163.70368 -1186.77842 0.00000 -155.36950 0.00000 DYNA PRESS> 0.00000 -272.95519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.64819 242.48900 -1227.13719 293.68475 DYNA PROP> 21.82334 -980.93878 249.75392 3.70941 409.43279 DYNA INTERN> 86.75713 118.76905 0.00000 38.79648 34.39176 DYNA EXTERN> -163.70368 -1186.77842 0.00000 -155.36950 0.00000 DYNA PRESS> 0.00000 -272.95519 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 -984.56786 237.52879 -1222.09665 287.67731 DYNA PROP> 21.61651 -982.58680 244.72634 1.98106 52.04115 DYNA INTERN> 88.96576 117.92843 0.00000 30.17625 40.64453 DYNA EXTERN> -159.06475 -1183.39487 0.00000 -157.35200 0.00000 DYNA PRESS> 0.00000 -34.69410 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 -984.97783 254.89751 -1239.87533 308.71302 DYNA PROP> 20.73948 -982.50062 261.66940 2.47721 462.31862 DYNA INTERN> 75.15755 109.11339 0.00000 43.45066 37.12690 DYNA EXTERN> -174.75656 -1177.44623 0.00000 -152.52104 0.00000 DYNA PRESS> 0.00000 -308.21241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.97783 254.89751 -1239.87533 308.71302 DYNA PROP> 20.73948 -983.17315 261.66940 1.80467 462.31862 DYNA INTERN> 75.15755 109.11339 0.00000 43.45066 37.12690 DYNA EXTERN> -174.75656 -1177.44623 0.00000 -152.52104 0.00000 DYNA PRESS> 0.00000 -308.21241 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 -984.82603 237.76997 -1222.59600 287.96941 DYNA PROP> 20.85326 -982.52859 244.68995 2.29745 281.31095 DYNA INTERN> 77.21408 111.17701 0.00000 37.28013 36.83973 DYNA EXTERN> -149.19381 -1185.59629 0.00000 -150.31685 0.00000 DYNA PRESS> 0.00000 -187.54063 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 -985.14554 261.08382 -1246.22936 316.20543 DYNA PROP> 20.92172 -982.46058 267.75811 2.68496 417.78523 DYNA INTERN> 77.91743 111.18273 0.00000 34.07563 39.17567 DYNA EXTERN> -168.64363 -1189.61830 0.00000 -150.31889 0.00000 DYNA PRESS> 0.00000 -278.52349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.14554 261.08382 -1246.22936 316.20543 DYNA PROP> 20.92172 -983.20384 267.75811 1.94170 417.78523 DYNA INTERN> 77.91743 111.18273 0.00000 34.07563 39.17567 DYNA EXTERN> -168.64363 -1189.61830 0.00000 -150.31889 0.00000 DYNA PRESS> 0.00000 -278.52349 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 -984.30210 227.96359 -1212.26568 276.09265 DYNA PROP> 22.41235 -982.50775 235.48391 1.79435 -126.82907 DYNA INTERN> 107.84997 109.19680 0.00000 45.33395 30.74529 DYNA EXTERN> -166.31528 -1189.88713 0.00000 -149.18929 0.00000 DYNA PRESS> 0.00000 84.55272 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 -984.65716 250.70163 -1235.35880 303.63129 DYNA PROP> 21.82891 -982.51516 257.85938 2.14201 94.76391 DYNA INTERN> 73.64954 128.01923 0.00000 40.21833 34.59094 DYNA EXTERN> -179.89578 -1182.08310 0.00000 -149.85795 0.00000 DYNA PRESS> 0.00000 -63.17594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.79899 245.61128 -1230.41027 297.46623 AVER PROP> 21.14206 -982.49258 252.52779 2.30641 262.90143 AVER INTERN> 80.72258 111.84918 0.00000 37.99356 37.91246 AVER EXTERN> -164.10868 -1181.47247 0.00000 -153.30690 0.00000 AVER PRESS> 0.00000 -175.26762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 206.00000 0.35295 8.61281 8.83892 10.43120 FLUC PROP> 0.61479 0.07342 8.40726 0.37524 249.14757 FLUC INTERN> 6.31913 7.42404 0.00000 5.97313 4.53290 FLUC EXTERN> 6.75753 7.90285 0.00000 3.12624 0.00000 FLUC PRESS> 0.00000 166.09838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.40395688E-05 -3.40395688E-05 E AT STEP 0 : -982.47555 -982.47555 CORR. COEFFICIENT : -0.13383787 -0.13383787 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.65716 250.70163 -1235.35880 303.63129 DYNA PROP> 21.82891 -979.19331 257.85938 5.46385 94.76391 DYNA INTERN> 73.64954 128.01923 0.00000 40.21833 34.59094 DYNA EXTERN> -179.89578 -1182.08310 0.00000 -149.85795 0.00000 DYNA PRESS> 0.00000 -63.17594 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 -985.29466 246.37739 -1231.67206 298.39409 DYNA PROP> 21.07775 -982.52261 253.19138 2.77205 629.46583 DYNA INTERN> 85.25575 109.20701 0.00000 34.58875 37.58152 DYNA EXTERN> -160.50472 -1189.46890 0.00000 -148.33147 0.00000 DYNA PRESS> 0.00000 -419.64389 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 -984.81329 248.68145 -1233.49474 301.18460 DYNA PROP> 22.26360 -982.49000 256.05529 2.32328 223.83280 DYNA INTERN> 86.27992 117.76823 0.00000 34.04912 26.91662 DYNA EXTERN> -172.93036 -1176.20316 0.00000 -149.37512 0.00000 DYNA PRESS> 0.00000 -149.22186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97401 OLD TEMPERATURE - 301.1846 NEW TEMPERATURE - 285.7339 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.6364038 VELOCITY : 1.36187368E-14 5.33387029E-15 9.05059862E-03 ANGULAR MOMENTUM : 28.495899 -403.35417 -4.53034255E-10 KINETIC ENERGY : 0.14405138 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.11200 235.38275 -1233.49474 285.07818 DYNA PROP> 22.26360 -995.65527 242.75383 2.45672 222.27426 DYNA INTERN> 86.27992 117.76823 0.00000 34.04912 26.91662 DYNA EXTERN> -172.93036 -1176.20316 0.00000 -149.37512 0.00000 DYNA PRESS> 0.00000 -148.18284 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 -998.89503 255.57269 -1254.46772 309.53076 DYNA PROP> 20.91402 -995.98325 262.02651 2.91178 83.29734 DYNA INTERN> 77.65474 106.82043 0.00000 43.74658 30.91843 DYNA EXTERN> -176.56480 -1185.10877 0.00000 -151.93434 0.00000 DYNA PRESS> 0.00000 -55.53156 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 -998.23293 248.13683 -1246.36976 300.52499 DYNA PROP> 21.53095 -995.93899 255.09411 2.29394 216.80159 DYNA INTERN> 82.43689 108.19997 0.00000 42.15191 31.98477 DYNA EXTERN> -162.85759 -1197.19998 0.00000 -151.08572 0.00000 DYNA PRESS> 0.00000 -144.53439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23293 248.13683 -1246.36976 300.52499 DYNA PROP> 21.53095 -997.03664 255.09411 1.19628 216.80159 DYNA INTERN> 82.43689 108.19997 0.00000 42.15191 31.98477 DYNA EXTERN> -162.85759 -1197.19998 0.00000 -151.08572 0.00000 DYNA PRESS> 0.00000 -144.53439 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 -997.71005 231.49135 -1229.20140 280.36522 DYNA PROP> 22.51212 -995.99959 239.07989 1.71047 331.33485 DYNA INTERN> 87.63263 111.71736 0.00000 41.02623 38.52081 DYNA EXTERN> -177.43377 -1179.00437 0.00000 -151.66030 0.00000 DYNA PRESS> 0.00000 -220.88990 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 -997.97998 231.92583 -1229.90581 280.89143 DYNA PROP> 21.63301 -995.77489 239.21893 2.20510 -70.27258 DYNA INTERN> 84.11310 121.09452 0.00000 44.01678 29.49173 DYNA EXTERN> -176.72105 -1182.11248 0.00000 -149.78840 0.00000 DYNA PRESS> 0.00000 46.84838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97998 231.92583 -1229.90581 280.89143 DYNA PROP> 21.63301 -993.69836 239.21893 4.28162 -70.27258 DYNA INTERN> 84.11310 121.09452 0.00000 44.01678 29.49173 DYNA EXTERN> -176.72105 -1182.11248 0.00000 -149.78840 0.00000 DYNA PRESS> 0.00000 46.84838 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 -998.09148 253.77406 -1251.86554 307.35238 DYNA PROP> 21.83077 -995.82856 260.86211 2.26292 423.01448 DYNA INTERN> 81.18479 110.82995 0.00000 40.02019 27.24040 DYNA EXTERN> -173.37760 -1186.58881 0.00000 -151.17446 0.00000 DYNA PRESS> 0.00000 -282.00965 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 -998.54671 256.54857 -1255.09528 310.71267 DYNA PROP> 21.02905 -995.89789 263.16936 2.64883 -328.20302 DYNA INTERN> 78.07565 99.84869 0.00000 40.51677 26.60649 DYNA EXTERN> -158.20794 -1189.06863 0.00000 -152.86631 0.00000 DYNA PRESS> 0.00000 218.80201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54671 256.54857 -1255.09528 310.71267 DYNA PROP> 21.02905 -995.83240 263.16936 2.71432 -328.20302 DYNA INTERN> 78.07565 99.84869 0.00000 40.51677 26.60649 DYNA EXTERN> -158.20794 -1189.06863 0.00000 -152.86631 0.00000 DYNA PRESS> 0.00000 218.80201 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 -998.07904 245.68586 -1243.76490 297.55656 DYNA PROP> 22.30757 -995.83293 252.97830 2.24611 580.97083 DYNA INTERN> 94.08170 100.62101 0.00000 41.76995 29.70209 DYNA EXTERN> -169.81789 -1186.93342 0.00000 -153.18833 0.00000 DYNA PRESS> 0.00000 -387.31388 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 -998.29425 235.89107 -1234.18533 285.69383 DYNA PROP> 21.19209 -995.89418 242.59778 2.40007 74.12672 DYNA INTERN> 77.61952 107.67334 0.00000 51.38730 34.22083 DYNA EXTERN> -174.12283 -1178.22126 0.00000 -152.74221 0.00000 DYNA PRESS> 0.00000 -49.41781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.57450 246.26765 -1241.84215 298.26118 AVER PROP> 21.38756 -993.22880 253.30982 2.34570 242.15454 AVER INTERN> 81.45931 111.65085 0.00000 41.27433 34.08624 AVER EXTERN> -174.51517 -1184.87737 0.00000 -150.92033 0.00000 AVER PRESS> 0.00000 -161.43636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 208.00000 5.33394 9.29780 8.77653 11.26081 FLUC PROP> 0.68360 5.33299 9.08804 0.45217 253.99134 FLUC INTERN> 6.41114 7.40711 0.00000 4.34227 4.11018 FLUC EXTERN> 7.78196 7.21567 0.00000 1.45421 0.00000 FLUC PRESS> 0.00000 169.32756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.26658701E-02 -1.26658701E-02 E AT STEP 0 : -986.88953 -986.88953 CORR. COEFFICIENT : -0.68560420 -0.68560420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.29425 235.89107 -1234.18533 285.69383 DYNA PROP> 21.19209 -998.89104 242.59778 -0.59679 74.12672 DYNA INTERN> 77.61952 107.67334 0.00000 51.38730 34.22083 DYNA EXTERN> -174.12283 -1178.22126 0.00000 -152.74221 0.00000 DYNA PRESS> 0.00000 -49.41781 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 -998.33977 247.56185 -1245.90162 299.82862 DYNA PROP> 21.41283 -995.95023 254.33990 2.38954 430.27222 DYNA INTERN> 87.49445 102.06946 0.00000 41.02262 31.65570 DYNA EXTERN> -171.72386 -1185.44369 0.00000 -150.97629 0.00000 DYNA PRESS> 0.00000 -286.84815 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 -998.28564 237.68728 -1235.97292 287.86926 DYNA PROP> 21.05591 -995.87943 244.47122 2.40621 47.83208 DYNA INTERN> 75.77275 110.09313 0.00000 45.61636 36.27331 DYNA EXTERN> -166.77646 -1190.17521 0.00000 -146.77679 0.00000 DYNA PRESS> 0.00000 -31.88806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104200 208.40000 -998.28564 237.68728 -1235.97292 287.86926 DYNA PROP> 21.05591 -996.23368 244.47122 2.05196 47.83208 DYNA INTERN> 75.77275 110.09313 0.00000 45.61636 36.27331 DYNA EXTERN> -166.77646 -1190.17521 0.00000 -146.77679 0.00000 DYNA PRESS> 0.00000 -31.88806 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 -998.89108 265.17836 -1264.06944 321.16443 DYNA PROP> 19.55046 -995.75683 271.19448 3.13425 109.06676 DYNA INTERN> 75.44085 105.44089 0.00000 38.79385 30.52820 DYNA EXTERN> -186.88331 -1183.20621 0.00000 -144.18370 0.00000 DYNA PRESS> 0.00000 -72.71118 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 -997.93710 251.40913 -1249.34623 304.48815 DYNA PROP> 21.20658 -995.89205 258.52958 2.04505 174.02523 DYNA INTERN> 88.09501 106.23756 0.00000 40.71999 36.32801 DYNA EXTERN> -190.00438 -1182.79877 0.00000 -147.92365 0.00000 DYNA PRESS> 0.00000 -116.01682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93710 251.40913 -1249.34623 304.48815 DYNA PROP> 21.20658 -998.81813 258.52958 -0.88102 174.02523 DYNA INTERN> 88.09501 106.23756 0.00000 40.71999 36.32801 DYNA EXTERN> -190.00438 -1182.79877 0.00000 -147.92365 0.00000 DYNA PRESS> 0.00000 -116.01682 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 -998.10851 233.21590 -1231.32442 282.45386 DYNA PROP> 20.88844 -995.88155 240.14697 2.22696 538.28857 DYNA INTERN> 81.78430 115.45973 0.00000 43.57341 34.96566 DYNA EXTERN> -176.14117 -1180.99445 0.00000 -149.97191 0.00000 DYNA PRESS> 0.00000 -358.85905 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 -997.83689 237.41786 -1235.25475 287.54296 DYNA PROP> 21.55364 -995.93877 244.59882 1.89811 86.66833 DYNA INTERN> 79.30566 108.24924 0.00000 44.52913 31.78847 DYNA EXTERN> -179.38634 -1168.36592 0.00000 -151.37500 0.00000 DYNA PRESS> 0.00000 -57.77889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83689 237.41786 -1235.25475 287.54296 DYNA PROP> 21.55364 -993.03593 244.59882 4.80096 86.66833 DYNA INTERN> 79.30566 108.24924 0.00000 44.52913 31.78847 DYNA EXTERN> -179.38634 -1168.36592 0.00000 -151.37500 0.00000 DYNA PRESS> 0.00000 -57.77889 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 -998.49692 238.20556 -1236.70249 288.49697 DYNA PROP> 20.44948 -995.90854 244.69654 2.58838 -49.30199 DYNA INTERN> 71.87375 115.32503 0.00000 37.95183 34.90388 DYNA EXTERN> -171.70470 -1175.35021 0.00000 -149.70206 0.00000 DYNA PRESS> 0.00000 32.86799 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 -998.47713 244.49736 -1242.97450 296.11714 DYNA PROP> 20.97491 -995.86096 251.17672 2.61617 409.04289 DYNA INTERN> 72.61558 125.20163 0.00000 35.55400 28.20762 DYNA EXTERN> -174.48945 -1176.75466 0.00000 -153.30921 0.00000 DYNA PRESS> 0.00000 -272.69526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47713 244.49736 -1242.97450 296.11714 DYNA PROP> 20.97491 -993.82810 251.17672 4.64904 409.04289 DYNA INTERN> 72.61558 125.20163 0.00000 35.55400 28.20762 DYNA EXTERN> -174.48945 -1176.75466 0.00000 -153.30921 0.00000 DYNA PRESS> 0.00000 -272.69526 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 -997.53718 244.72173 -1242.25891 296.38887 DYNA PROP> 22.31535 -995.93549 252.35511 1.60169 284.25132 DYNA INTERN> 88.54529 106.45198 0.00000 38.29670 36.80882 DYNA EXTERN> -184.71109 -1177.27783 0.00000 -150.37277 0.00000 DYNA PRESS> 0.00000 -189.50088 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 -998.39202 248.35237 -1246.74439 300.78603 DYNA PROP> 21.22284 -995.76214 255.10441 2.62988 245.08788 DYNA INTERN> 89.28725 108.90425 0.00000 40.81150 32.57129 DYNA EXTERN> -178.94516 -1186.85378 0.00000 -152.51974 0.00000 DYNA PRESS> 0.00000 -163.39192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.19093 244.88461 -1243.07554 296.58614 AVER PROP> 21.10562 -995.89392 251.77101 2.29701 263.56182 AVER INTERN> 80.77740 109.43624 0.00000 40.32231 34.72127 AVER EXTERN> -175.65524 -1183.12498 0.00000 -149.55254 0.00000 AVER PRESS> 0.00000 -175.70788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 210.00000 0.43389 9.17481 9.45469 11.11186 FLUC PROP> 0.71143 0.07174 8.90693 0.47100 229.59425 FLUC INTERN> 6.27939 6.80584 0.00000 4.49115 4.15232 FLUC EXTERN> 6.75127 7.18846 0.00000 2.32540 0.00000 FLUC PRESS> 0.00000 153.06283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51905239E-05 1.51905239E-05 E AT STEP 0 : -995.90152 -995.90152 CORR. COEFFICIENT : 6.11223648E-02 6.11223648E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39202 248.35237 -1246.74439 300.78603 DYNA PROP> 21.22284 -994.39962 255.10441 3.99241 245.08788 DYNA INTERN> 89.28725 108.90425 0.00000 40.81150 32.57129 DYNA EXTERN> -178.94516 -1186.85378 0.00000 -152.51974 0.00000 DYNA PRESS> 0.00000 -163.39192 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 -997.83454 246.81902 -1244.65357 298.92896 DYNA PROP> 21.86152 -995.86751 254.18212 1.96704 555.45668 DYNA INTERN> 83.97386 109.86038 0.00000 36.46849 36.50397 DYNA EXTERN> -181.33388 -1177.49163 0.00000 -152.63476 0.00000 DYNA PRESS> 0.00000 -370.30446 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 -998.07437 233.29016 -1231.36453 282.54380 DYNA PROP> 22.07740 -995.93935 240.60894 2.13502 128.95269 DYNA INTERN> 88.11813 104.20034 0.00000 40.80748 33.04875 DYNA EXTERN> -155.31030 -1185.58177 0.00000 -156.64716 0.00000 DYNA PRESS> 0.00000 -85.96846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.07437 233.29016 -1231.36453 282.54380 DYNA PROP> 22.07740 -995.83867 240.60894 2.23570 128.95269 DYNA INTERN> 88.11813 104.20034 0.00000 40.80748 33.04875 DYNA EXTERN> -155.31030 -1185.58177 0.00000 -156.64716 0.00000 DYNA PRESS> 0.00000 -85.96846 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 -998.38004 239.94893 -1238.32898 290.60842 DYNA PROP> 21.35506 -995.93937 247.04054 2.44067 115.12977 DYNA INTERN> 76.16846 110.27766 0.00000 43.34320 39.01640 DYNA EXTERN> -181.15185 -1169.74877 0.00000 -156.23407 0.00000 DYNA PRESS> 0.00000 -76.75318 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 -998.39197 243.71897 -1242.11094 295.17440 DYNA PROP> 21.86703 -995.84116 251.05373 2.55081 218.76769 DYNA INTERN> 79.44608 106.89528 0.00000 37.94637 35.10819 DYNA EXTERN> -168.17204 -1177.92600 0.00000 -155.40884 0.00000 DYNA PRESS> 0.00000 -145.84513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39197 243.71897 -1242.11094 295.17440 DYNA PROP> 21.86703 -995.06993 251.05373 3.32204 218.76769 DYNA INTERN> 79.44608 106.89528 0.00000 37.94637 35.10819 DYNA EXTERN> -168.17204 -1177.92600 0.00000 -155.40884 0.00000 DYNA PRESS> 0.00000 -145.84513 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 -998.53402 246.07581 -1244.60983 298.02884 DYNA PROP> 21.90284 -995.72160 253.38818 2.81242 372.06638 DYNA INTERN> 86.09694 103.38642 0.00000 44.00906 33.80404 DYNA EXTERN> -175.05597 -1182.18209 0.00000 -154.66822 0.00000 DYNA PRESS> 0.00000 -248.04426 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 -998.54690 251.21526 -1249.76216 304.25336 DYNA PROP> 21.72517 -995.65344 258.37547 2.89346 -58.16335 DYNA INTERN> 78.00905 111.05554 0.00000 49.21435 33.33039 DYNA EXTERN> -179.23073 -1193.56687 0.00000 -148.57389 0.00000 DYNA PRESS> 0.00000 38.77556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54690 251.21526 -1249.76216 304.25336 DYNA PROP> 21.72517 -992.37973 258.37547 6.16716 -58.16335 DYNA INTERN> 78.00905 111.05554 0.00000 49.21435 33.33039 DYNA EXTERN> -179.23073 -1193.56687 0.00000 -148.57389 0.00000 DYNA PRESS> 0.00000 38.77556 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 -998.81856 257.82815 -1256.64671 312.26241 DYNA PROP> 21.01025 -995.67283 264.66626 3.14573 284.26855 DYNA INTERN> 75.28640 109.86107 0.00000 34.08945 36.20675 DYNA EXTERN> -179.26684 -1186.01994 0.00000 -146.80362 0.00000 DYNA PRESS> 0.00000 -189.51237 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 -998.71110 249.14350 -1247.85460 301.74419 DYNA PROP> 21.34090 -995.69396 256.14097 3.01714 532.90533 DYNA INTERN> 86.79940 118.62030 0.00000 36.66144 29.29196 DYNA EXTERN> -179.76014 -1192.39315 0.00000 -147.07441 0.00000 DYNA PRESS> 0.00000 -355.27022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71110 249.14350 -1247.85460 301.74419 DYNA PROP> 21.34090 -996.01261 256.14097 2.69849 532.90533 DYNA INTERN> 86.79940 118.62030 0.00000 36.66144 29.29196 DYNA EXTERN> -179.76014 -1192.39315 0.00000 -147.07441 0.00000 DYNA PRESS> 0.00000 -355.27022 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 -997.85047 252.91647 -1250.76694 306.31373 DYNA PROP> 22.42409 -995.73568 260.58917 2.11479 594.36728 DYNA INTERN> 86.59670 109.95587 0.00000 42.90801 28.76703 DYNA EXTERN> -189.86934 -1182.11427 0.00000 -147.01094 0.00000 DYNA PRESS> 0.00000 -396.24485 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 -998.71250 238.83737 -1237.54987 289.26218 DYNA PROP> 20.86433 -995.79632 245.55047 2.91618 270.92219 DYNA INTERN> 79.04120 115.90538 0.00000 36.32571 34.73935 DYNA EXTERN> -175.54058 -1177.94819 0.00000 -150.07274 0.00000 DYNA PRESS> 0.00000 -180.61480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.24223 244.75229 -1242.99452 296.42588 AVER PROP> 21.77614 -995.81336 252.04179 2.42887 239.65223 AVER INTERN> 82.88013 110.95013 0.00000 39.79478 34.35041 AVER EXTERN> -176.76805 -1182.66103 0.00000 -151.54088 0.00000 AVER PRESS> 0.00000 -159.76815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 212.00000 0.38736 8.95735 9.18091 10.84848 FLUC PROP> 0.69066 0.09268 8.72940 0.41846 277.37834 FLUC INTERN> 6.02713 6.67208 0.00000 4.35127 3.93540 FLUC EXTERN> 7.33406 7.53514 0.00000 4.20366 0.00000 FLUC PRESS> 0.00000 184.91889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54348774E-04 1.54348774E-04 E AT STEP 0 : -995.89062 -995.89062 CORR. COEFFICIENT : 0.48077948 0.48077948 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71250 238.83737 -1237.54987 289.26218 DYNA PROP> 20.86433 -997.98570 245.55047 0.72680 270.92219 DYNA INTERN> 79.04120 115.90538 0.00000 36.32571 34.73935 DYNA EXTERN> -175.54058 -1177.94819 0.00000 -150.07274 0.00000 DYNA PRESS> 0.00000 -180.61480 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 -997.36718 225.49387 -1222.86105 273.10150 DYNA PROP> 23.04484 -995.89921 233.47057 1.46797 -236.55745 DYNA INTERN> 93.97342 125.00535 0.00000 33.35599 32.76441 DYNA EXTERN> -166.66968 -1190.91109 0.00000 -150.37945 0.00000 DYNA PRESS> 0.00000 157.70497 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 -998.95688 246.17132 -1245.12820 298.14451 DYNA PROP> 20.46284 -995.77381 252.53426 3.18307 480.79910 DYNA INTERN> 79.97047 120.59199 0.00000 31.70202 35.67624 DYNA EXTERN> -174.42069 -1183.53035 0.00000 -155.11789 0.00000 DYNA PRESS> 0.00000 -320.53274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95688 246.17132 -1245.12820 298.14451 DYNA PROP> 20.46284 -997.27870 252.53426 1.67817 480.79910 DYNA INTERN> 79.97047 120.59199 0.00000 31.70202 35.67624 DYNA EXTERN> -174.42069 -1183.53035 0.00000 -155.11789 0.00000 DYNA PRESS> 0.00000 -320.53274 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 -997.69843 243.70837 -1241.40680 295.16157 DYNA PROP> 22.04841 -995.78808 251.13180 1.91035 788.54250 DYNA INTERN> 93.28004 101.88388 0.00000 33.04571 33.38818 DYNA EXTERN> -181.31542 -1168.85919 0.00000 -152.83001 0.00000 DYNA PRESS> 0.00000 -525.69500 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 -998.13911 235.19732 -1233.33643 284.85361 DYNA PROP> 21.18099 -995.72827 242.28112 2.41084 -70.21732 DYNA INTERN> 74.98054 113.75845 0.00000 37.77812 42.04529 DYNA EXTERN> -162.04193 -1191.08500 0.00000 -148.77189 0.00000 DYNA PRESS> 0.00000 46.81155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13911 235.19732 -1233.33643 284.85361 DYNA PROP> 21.18099 -995.75595 242.28112 2.38316 -70.21732 DYNA INTERN> 74.98054 113.75845 0.00000 37.77812 42.04529 DYNA EXTERN> -162.04193 -1191.08500 0.00000 -148.77189 0.00000 DYNA PRESS> 0.00000 46.81155 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 -998.32769 248.42006 -1246.74775 300.86802 DYNA PROP> 21.66326 -995.74453 255.35686 2.58316 -138.79081 DYNA INTERN> 85.11083 108.67493 0.00000 31.44773 36.05288 DYNA EXTERN> -160.13739 -1201.76427 0.00000 -146.13246 0.00000 DYNA PRESS> 0.00000 92.52720 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 -998.91710 251.35281 -1250.26991 304.41995 DYNA PROP> 21.15809 -995.77841 258.03880 3.13868 434.13747 DYNA INTERN> 82.92299 112.10696 0.00000 35.25180 31.42441 DYNA EXTERN> -170.76428 -1195.77219 0.00000 -145.43961 0.00000 DYNA PRESS> 0.00000 -289.42498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91710 251.35281 -1250.26991 304.41995 DYNA PROP> 21.15809 -996.75712 258.03880 2.15997 434.13747 DYNA INTERN> 82.92299 112.10696 0.00000 35.25180 31.42441 DYNA EXTERN> -170.76428 -1195.77219 0.00000 -145.43961 0.00000 DYNA PRESS> 0.00000 -289.42498 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 -998.15568 250.01567 -1248.17135 302.80050 DYNA PROP> 21.76587 -995.80654 257.48312 2.34914 100.58378 DYNA INTERN> 79.97535 101.86812 0.00000 33.50023 36.44465 DYNA EXTERN> -180.18661 -1172.88620 0.00000 -146.88688 0.00000 DYNA PRESS> 0.00000 -67.05585 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 -998.26151 250.18559 -1248.44710 303.00629 DYNA PROP> 21.58672 -995.79289 257.46549 2.46862 -314.65079 DYNA INTERN> 72.04798 101.77947 0.00000 36.54537 35.63280 DYNA EXTERN> -175.12197 -1173.25763 0.00000 -146.07311 0.00000 DYNA PRESS> 0.00000 209.76719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.26151 250.18559 -1248.44710 303.00629 DYNA PROP> 21.58672 -995.46962 257.46549 2.79189 -314.65079 DYNA INTERN> 72.04798 101.77947 0.00000 36.54537 35.63280 DYNA EXTERN> -175.12197 -1173.25763 0.00000 -146.07311 0.00000 DYNA PRESS> 0.00000 209.76719 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 -998.51728 245.53685 -1244.05413 297.37608 DYNA PROP> 21.34394 -995.79656 252.40326 2.72072 599.82007 DYNA INTERN> 83.76787 98.00014 0.00000 46.81577 39.80461 DYNA EXTERN> -179.88544 -1186.43265 0.00000 -146.12443 0.00000 DYNA PRESS> 0.00000 -399.88005 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 -998.80572 258.43179 -1257.23751 312.99348 DYNA PROP> 20.49243 -995.73701 264.82974 3.06871 570.56755 DYNA INTERN> 77.23258 105.27705 0.00000 35.53291 37.17291 DYNA EXTERN> -178.00196 -1188.49390 0.00000 -145.95710 0.00000 DYNA PRESS> 0.00000 -380.37837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.18034 244.07681 -1242.25714 295.60779 AVER PROP> 21.56743 -995.79918 251.21923 2.38116 255.60483 AVER INTERN> 82.33194 110.14404 0.00000 36.80262 36.29395 AVER EXTERN> -175.04080 -1184.20141 0.00000 -148.58747 0.00000 AVER PRESS> 0.00000 -170.40322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 214.00000 0.43870 8.66270 8.95250 10.49162 FLUC PROP> 0.74586 0.07127 8.40941 0.47500 291.09561 FLUC INTERN> 6.48995 7.40976 0.00000 4.24007 4.25503 FLUC EXTERN> 7.12704 8.72547 0.00000 3.04317 0.00000 FLUC PRESS> 0.00000 194.06374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.17962051E-05 -3.17962051E-05 E AT STEP 0 : -995.78326 -995.78326 CORR. COEFFICIENT : -0.12879605 -0.12879605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80572 258.43179 -1257.23751 312.99348 DYNA PROP> 20.49243 -997.53948 264.82974 1.26624 570.56755 DYNA INTERN> 77.23258 105.27705 0.00000 35.53291 37.17291 DYNA EXTERN> -178.00196 -1188.49390 0.00000 -145.95710 0.00000 DYNA PRESS> 0.00000 -380.37837 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 -997.90790 242.83937 -1240.74727 294.10909 DYNA PROP> 21.71011 -995.79536 250.01917 2.11254 849.85574 DYNA INTERN> 88.82572 108.60587 0.00000 37.26337 35.44020 DYNA EXTERN> -171.07778 -1190.40297 0.00000 -149.40169 0.00000 DYNA PRESS> 0.00000 -566.57050 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 -998.27579 240.54863 -1238.82442 291.33472 DYNA PROP> 19.99895 -995.63354 246.86899 2.64225 515.63125 DYNA INTERN> 78.00148 119.13164 0.00000 29.66227 43.58068 DYNA EXTERN> -173.98701 -1187.78284 0.00000 -147.43064 0.00000 DYNA PRESS> 0.00000 -343.75417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27579 240.54863 -1238.82442 291.33472 DYNA PROP> 19.99895 -993.57027 246.86899 4.70552 515.63125 DYNA INTERN> 78.00148 119.13164 0.00000 29.66227 43.58068 DYNA EXTERN> -173.98701 -1187.78284 0.00000 -147.43064 0.00000 DYNA PRESS> 0.00000 -343.75417 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 -997.75653 229.14178 -1226.89831 277.51959 DYNA PROP> 21.45929 -995.69174 235.92512 2.06479 359.77474 DYNA INTERN> 83.39967 116.80363 0.00000 44.14948 37.31658 DYNA EXTERN> -179.50667 -1180.40083 0.00000 -148.66018 0.00000 DYNA PRESS> 0.00000 -239.84983 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 -998.61444 259.11853 -1257.73297 313.82521 DYNA PROP> 20.15308 -995.75989 265.23825 2.85455 82.37722 DYNA INTERN> 65.00318 103.83347 0.00000 36.18931 43.34325 DYNA EXTERN> -160.05108 -1194.83582 0.00000 -151.21527 0.00000 DYNA PRESS> 0.00000 -54.91815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61444 259.11853 -1257.73297 313.82521 DYNA PROP> 20.15308 -994.34804 265.23825 4.26640 82.37722 DYNA INTERN> 65.00318 103.83347 0.00000 36.18931 43.34325 DYNA EXTERN> -160.05108 -1194.83582 0.00000 -151.21527 0.00000 DYNA PRESS> 0.00000 -54.91815 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 -998.01280 244.82259 -1242.83539 296.51103 DYNA PROP> 21.41532 -995.89048 251.77651 2.12233 606.78753 DYNA INTERN> 89.16691 109.56603 0.00000 35.21379 35.03373 DYNA EXTERN> -186.61928 -1173.65813 0.00000 -151.53844 0.00000 DYNA PRESS> 0.00000 -404.52502 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 -998.19636 240.47223 -1238.66859 291.24219 DYNA PROP> 21.14265 -995.91630 247.28949 2.28007 283.24066 DYNA INTERN> 85.00973 114.36156 0.00000 42.05231 32.45369 DYNA EXTERN> -180.79520 -1180.77230 0.00000 -150.97839 0.00000 DYNA PRESS> 0.00000 -188.82711 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> 107600 215.20000 -998.19636 240.47223 -1238.66859 291.24219 DYNA PROP> 21.14265 -995.24794 247.28949 2.94843 283.24066 DYNA INTERN> 85.00973 114.36156 0.00000 42.05231 32.45369 DYNA EXTERN> -180.79520 -1180.77230 0.00000 -150.97839 0.00000 DYNA PRESS> 0.00000 -188.82711 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 -997.83356 240.35930 -1238.19286 291.10542 DYNA PROP> 21.33308 -995.81588 247.43999 2.01768 335.04883 DYNA INTERN> 81.93793 113.40977 0.00000 46.04936 34.69545 DYNA EXTERN> -187.38938 -1178.42900 0.00000 -148.46698 0.00000 DYNA PRESS> 0.00000 -223.36589 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 -997.79060 243.53890 -1241.32949 294.95631 DYNA PROP> 21.01497 -995.68752 250.42187 2.10308 107.28244 DYNA INTERN> 79.51591 103.91341 0.00000 44.44799 36.58422 DYNA EXTERN> -177.72099 -1183.11581 0.00000 -144.95423 0.00000 DYNA PRESS> 0.00000 -71.52163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79060 243.53890 -1241.32949 294.95631 DYNA PROP> 21.01497 -993.79003 250.42187 4.00057 107.28244 DYNA INTERN> 79.51591 103.91341 0.00000 44.44799 36.58422 DYNA EXTERN> -177.72099 -1183.11581 0.00000 -144.95423 0.00000 DYNA PRESS> 0.00000 -71.52163 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 -997.69875 243.76380 -1241.46255 295.22870 DYNA PROP> 21.18248 -995.78609 250.66556 1.91266 587.85037 DYNA INTERN> 77.87147 117.78943 0.00000 44.41518 35.67060 DYNA EXTERN> -175.14909 -1196.90068 0.00000 -145.15947 0.00000 DYNA PRESS> 0.00000 -391.90024 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 -998.20699 248.88758 -1247.09458 301.43425 DYNA PROP> 20.13003 -995.67063 255.28602 2.53636 598.39243 DYNA INTERN> 74.18934 118.31750 0.00000 50.77423 31.26089 DYNA EXTERN> -190.21162 -1187.60085 0.00000 -143.82407 0.00000 DYNA PRESS> 0.00000 -398.92829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.04064 244.17077 -1242.21142 295.72159 AVER PROP> 20.86961 -995.78359 250.93830 2.25705 250.06565 AVER INTERN> 78.23658 111.56917 0.00000 41.13310 36.11974 AVER EXTERN> -177.70918 -1183.50546 0.00000 -148.05536 0.00000 AVER PRESS> 0.00000 -166.71044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 216.00000 0.37993 8.21891 8.46442 9.95414 FLUC PROP> 0.63105 0.09178 8.00427 0.39941 261.28310 FLUC INTERN> 6.19632 7.22142 0.00000 4.87019 4.25607 FLUC EXTERN> 7.82862 7.02267 0.00000 2.77870 0.00000 FLUC PRESS> 0.00000 174.18873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.14776513E-05 5.14776513E-05 E AT STEP 0 : -995.80935 -995.80935 CORR. COEFFICIENT : 0.16191267 0.16191267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20699 248.88758 -1247.09458 301.43425 DYNA PROP> 20.13003 -992.70060 255.28602 5.50639 598.39243 DYNA INTERN> 74.18934 118.31750 0.00000 50.77423 31.26089 DYNA EXTERN> -190.21162 -1187.60085 0.00000 -143.82407 0.00000 DYNA PRESS> 0.00000 -398.92829 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 -998.46171 242.58112 -1241.04283 293.79633 DYNA PROP> 20.03085 -995.77922 248.76066 2.68248 273.84084 DYNA INTERN> 75.07278 109.85552 0.00000 48.08373 38.67049 DYNA EXTERN> -180.93738 -1186.15614 0.00000 -145.63184 0.00000 DYNA PRESS> 0.00000 -182.56056 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 -997.62861 232.84628 -1230.47489 282.00620 DYNA PROP> 21.40728 -995.80529 239.90442 1.82332 269.82323 DYNA INTERN> 83.93919 118.26721 0.00000 35.04608 31.87706 DYNA EXTERN> -170.89246 -1180.70560 0.00000 -148.00637 0.00000 DYNA PRESS> 0.00000 -179.88215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.62861 232.84628 -1230.47489 282.00620 DYNA PROP> 21.40728 -995.91731 239.90442 1.71130 269.82323 DYNA INTERN> 83.93919 118.26721 0.00000 35.04608 31.87706 DYNA EXTERN> -170.89246 -1180.70560 0.00000 -148.00637 0.00000 DYNA PRESS> 0.00000 -179.88215 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 -997.98082 240.55528 -1238.53609 291.34277 DYNA PROP> 20.94865 -995.79654 247.32747 2.18428 347.10974 DYNA INTERN> 76.21684 106.61473 0.00000 42.00914 36.19619 DYNA EXTERN> -177.99071 -1170.82961 0.00000 -150.75268 0.00000 DYNA PRESS> 0.00000 -231.40649 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 -997.79297 243.64062 -1241.43359 295.07951 DYNA PROP> 21.27262 -995.82303 250.47321 1.96994 257.16475 DYNA INTERN> 80.21591 117.72493 0.00000 37.17344 33.06117 DYNA EXTERN> -183.48911 -1174.14955 0.00000 -151.97039 0.00000 DYNA PRESS> 0.00000 -171.44316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03480 OLD TEMPERATURE - 295.0795 NEW TEMPERATURE - 315.9749 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8838697 VELOCITY : 2.26806912E-14 -3.66686537E-14 2.17980131E-02 ANGULAR MOMENTUM : 175.27384 295.86738 -9.07086858E-10 KINETIC ENERGY : 0.83559653 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.58776 259.84582 -1241.43359 314.70606 DYNA PROP> 21.27262 -979.31113 266.68175 2.27663 259.05409 DYNA INTERN> 80.21591 117.72493 0.00000 37.17344 33.06117 DYNA EXTERN> -183.48911 -1174.14955 0.00000 -151.97039 0.00000 DYNA PRESS> 0.00000 -172.70272 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 -982.59425 276.24713 -1258.84138 334.57011 DYNA PROP> 19.69432 -979.22340 282.33381 3.37085 -209.85927 DYNA INTERN> 72.59346 112.24138 0.00000 43.09501 28.15860 DYNA EXTERN> -166.90341 -1200.84313 0.00000 -147.18327 0.00000 DYNA PRESS> 0.00000 139.90618 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 -982.11433 247.12075 -1229.23508 299.29438 DYNA PROP> 21.08103 -979.31428 253.87325 2.80005 594.19067 DYNA INTERN> 75.07234 118.35458 0.00000 48.51335 33.89836 DYNA EXTERN> -184.86780 -1169.79720 0.00000 -150.40870 0.00000 DYNA PRESS> 0.00000 -396.12711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98691 OLD TEMPERATURE - 299.2944 NEW TEMPERATURE - 291.5101 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8829140 VELOCITY : -5.42124455E-15 6.53329351E-15 -5.51571598E-04 ANGULAR MOMENTUM : -4.6729158 19.937227 4.10506763E-10 KINETIC ENERGY : 5.35015789E-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> 108600 217.20000 -988.54334 240.69174 -1229.23508 291.50805 DYNA PROP> 21.08103 -986.29343 247.44312 2.24991 593.55307 DYNA INTERN> 75.07234 118.35458 0.00000 48.51335 33.89836 DYNA EXTERN> -184.86780 -1169.79720 0.00000 -150.40870 0.00000 DYNA PRESS> 0.00000 -395.70204 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 -988.79628 250.54350 -1239.33978 303.43976 DYNA PROP> 20.78418 -985.89233 257.14403 2.90395 389.11728 DYNA INTERN> 74.40341 112.32318 0.00000 39.40122 37.38466 DYNA EXTERN> -173.66880 -1176.34441 0.00000 -152.83903 0.00000 DYNA PRESS> 0.00000 -259.41152 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 -987.93983 241.61587 -1229.55570 292.62728 DYNA PROP> 21.60170 -985.77136 248.90750 2.16847 168.28731 DYNA INTERN> 78.88553 115.45061 0.00000 49.61928 45.05403 DYNA EXTERN> -177.87065 -1190.66180 0.00000 -150.03269 0.00000 DYNA PRESS> 0.00000 -112.19154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.93983 241.61587 -1229.55570 292.62728 DYNA PROP> 21.60170 -984.93212 248.90750 3.00771 168.28731 DYNA INTERN> 78.88553 115.45061 0.00000 49.61928 45.05403 DYNA EXTERN> -177.87065 -1190.66180 0.00000 -150.03269 0.00000 DYNA PRESS> 0.00000 -112.19154 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 -988.34749 268.38578 -1256.73327 325.04902 DYNA PROP> 21.72422 -985.67057 275.24840 2.67692 624.05127 DYNA INTERN> 81.07874 103.50136 0.00000 43.15397 34.77083 DYNA EXTERN> -188.99840 -1181.58950 0.00000 -148.65027 0.00000 DYNA PRESS> 0.00000 -416.03418 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 -986.88432 230.88303 -1217.76735 279.62846 DYNA PROP> 23.14308 -985.90225 239.25798 0.98207 -128.89803 DYNA INTERN> 89.62520 121.69836 0.00000 40.76786 42.13736 DYNA EXTERN> -173.34155 -1188.42643 0.00000 -150.22815 0.00000 DYNA PRESS> 0.00000 85.93202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.79021 245.70147 -1236.49167 297.57546 AVER PROP> 21.13962 -988.49187 252.60432 2.29833 253.19212 AVER INTERN> 79.28118 114.39798 0.00000 41.52621 35.74150 AVER EXTERN> -177.43831 -1180.64516 0.00000 -149.35508 0.00000 AVER PRESS> 0.00000 -168.79475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 218.00000 6.35815 8.96752 8.67709 10.86080 FLUC PROP> 0.70720 6.40620 8.85749 0.38624 259.46838 FLUC INTERN> 6.46721 6.57555 0.00000 4.92871 4.13825 FLUC EXTERN> 6.77398 6.79468 0.00000 2.52904 0.00000 FLUC PRESS> 0.00000 172.97892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44364323E-02 1.44364323E-02 E AT STEP 0 : -995.71731 -995.71731 CORR. COEFFICIENT : 0.65053226 0.65053226 VELOCITIES HAVE BEEN SCALED - 0.99282 OLD TEMPERATURE - 279.6285 NEW TEMPERATURE - 275.6280 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9050804 VELOCITY : 1.16376959E-15 3.68947914E-15 -2.93442232E-03 ANGULAR MOMENTUM : 12.226638 -77.637805 1.71963911E-10 KINETIC ENERGY : 1.51428647E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.21922 227.54813 -1217.76735 275.58947 DYNA PROP> 23.14308 -987.43012 235.92235 2.78910 -129.28412 DYNA INTERN> 89.62520 121.69836 0.00000 40.76786 42.13736 DYNA EXTERN> -173.34155 -1188.42643 0.00000 -150.22815 0.00000 DYNA PRESS> 0.00000 86.18942 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 -991.50667 237.88641 -1229.39308 288.11044 DYNA PROP> 20.96190 -989.10710 244.78259 2.39957 -88.70316 DYNA INTERN> 75.71867 116.46599 0.00000 48.28910 39.78998 DYNA EXTERN> -180.42065 -1178.71751 0.00000 -150.51865 0.00000 DYNA PRESS> 0.00000 59.13544 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 -992.21341 257.13129 -1249.34471 311.41842 DYNA PROP> 19.79152 -989.05669 263.15272 3.15672 459.90381 DYNA INTERN> 71.70440 117.84692 0.00000 43.43386 32.98986 DYNA EXTERN> -179.45150 -1183.64094 0.00000 -152.22731 0.00000 DYNA PRESS> 0.00000 -306.60254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109200 218.40000 -992.21341 257.13129 -1249.34471 311.41842 DYNA PROP> 19.79152 -989.30806 263.15272 2.90536 459.90381 DYNA INTERN> 71.70440 117.84692 0.00000 43.43386 32.98986 DYNA EXTERN> -179.45150 -1183.64094 0.00000 -152.22731 0.00000 DYNA PRESS> 0.00000 -306.60254 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 -991.55575 247.23576 -1238.79151 299.43367 DYNA PROP> 21.49815 -989.10667 253.98656 2.44908 118.13195 DYNA INTERN> 75.43348 110.19036 0.00000 37.20946 39.83308 DYNA EXTERN> -169.50419 -1179.10995 0.00000 -152.84376 0.00000 DYNA PRESS> 0.00000 -78.75463 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 -991.64735 250.52352 -1242.17087 303.41557 DYNA PROP> 21.06131 -989.21063 257.25066 2.43672 583.61627 DYNA INTERN> 79.85235 113.23049 0.00000 49.13142 33.83386 DYNA EXTERN> -189.77042 -1178.56775 0.00000 -149.88082 0.00000 DYNA PRESS> 0.00000 -389.07751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.64735 250.52352 -1242.17087 303.41557 DYNA PROP> 21.06131 -991.68184 257.25066 -0.03449 583.61627 DYNA INTERN> 79.85235 113.23049 0.00000 49.13142 33.83386 DYNA EXTERN> -189.77042 -1178.56775 0.00000 -149.88082 0.00000 DYNA PRESS> 0.00000 -389.07751 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 -991.29368 236.09844 -1227.39211 285.94497 DYNA PROP> 21.52262 -989.03094 243.24003 2.26274 400.74767 DYNA INTERN> 77.20151 130.34535 0.00000 39.86305 35.57350 DYNA EXTERN> -181.17368 -1181.23775 0.00000 -147.96409 0.00000 DYNA PRESS> 0.00000 -267.16511 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 -991.10211 245.26482 -1236.36694 297.04663 DYNA PROP> 21.89214 -989.19757 252.41484 1.90454 157.74623 DYNA INTERN> 87.83054 110.77310 0.00000 45.76472 35.77327 DYNA EXTERN> -177.42485 -1188.07219 0.00000 -151.01152 0.00000 DYNA PRESS> 0.00000 -105.16415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.10211 245.26482 -1236.36694 297.04663 DYNA PROP> 21.89214 -991.02164 252.41484 0.08047 157.74623 DYNA INTERN> 87.83054 110.77310 0.00000 45.76472 35.77327 DYNA EXTERN> -177.42485 -1188.07219 0.00000 -151.01152 0.00000 DYNA PRESS> 0.00000 -105.16415 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 -991.61194 254.19597 -1245.80792 307.86338 DYNA PROP> 21.28766 -989.30153 261.21475 2.31042 241.33834 DYNA INTERN> 79.80669 108.70387 0.00000 41.12199 31.52389 DYNA EXTERN> -175.62516 -1177.13118 0.00000 -154.20802 0.00000 DYNA PRESS> 0.00000 -160.89223 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 -991.45797 241.05772 -1232.51569 291.95129 DYNA PROP> 21.70142 -989.29150 248.27584 2.16647 142.85165 DYNA INTERN> 80.66502 104.83762 0.00000 44.75888 35.68240 DYNA EXTERN> -168.25031 -1178.30091 0.00000 -151.90840 0.00000 DYNA PRESS> 0.00000 -95.23443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.45797 241.05772 -1232.51569 291.95129 DYNA PROP> 21.70142 -988.21530 248.27584 3.24268 142.85165 DYNA INTERN> 80.66502 104.83762 0.00000 44.75888 35.68240 DYNA EXTERN> -168.25031 -1178.30091 0.00000 -151.90840 0.00000 DYNA PRESS> 0.00000 -95.23443 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 -991.35044 234.12505 -1225.47549 283.55495 DYNA PROP> 21.42697 -989.20504 241.17512 2.14540 267.08275 DYNA INTERN> 83.14602 112.12350 0.00000 43.26850 42.45446 DYNA EXTERN> -169.50681 -1186.28747 0.00000 -150.67369 0.00000 DYNA PRESS> 0.00000 -178.05517 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 -991.81097 255.28034 -1247.09130 309.17668 DYNA PROP> 20.69162 -989.14248 262.02521 2.66849 643.87391 DYNA INTERN> 83.95492 103.82365 0.00000 35.00283 43.88296 DYNA EXTERN> -184.97123 -1179.07619 0.00000 -149.70824 0.00000 DYNA PRESS> 0.00000 -429.24927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.49307 246.00463 -1237.49770 297.94263 AVER PROP> 21.21497 -989.17479 252.95394 2.31828 263.74858 AVER INTERN> 79.49331 113.49652 0.00000 42.05241 36.13833 AVER EXTERN> -175.34383 -1182.24893 0.00000 -151.08550 0.00000 AVER PRESS> 0.00000 -175.83239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 220.00000 0.42135 9.45314 9.70096 11.44895 FLUC PROP> 0.70434 0.08358 9.20990 0.45516 270.66400 FLUC INTERN> 6.00085 7.76756 0.00000 4.29728 4.14892 FLUC EXTERN> 6.70964 5.65507 0.00000 1.73454 0.00000 FLUC PRESS> 0.00000 180.44267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.30152875E-04 -1.30152875E-04 E AT STEP 0 : -989.10964 -989.10964 CORR. COEFFICIENT : -0.44952617 -0.44952617 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.81097 255.28034 -1247.09130 309.17668 DYNA PROP> 20.69162 -988.21346 262.02521 3.59750 643.87391 DYNA INTERN> 83.95492 103.82365 0.00000 35.00283 43.88296 DYNA EXTERN> -184.97123 -1179.07619 0.00000 -149.70824 0.00000 DYNA PRESS> 0.00000 -429.24927 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 -991.47538 243.94685 -1235.42224 295.45040 DYNA PROP> 21.29758 -989.16931 251.03571 2.30608 509.97427 DYNA INTERN> 81.56679 113.57871 0.00000 40.45759 30.52162 DYNA EXTERN> -164.97245 -1192.36858 0.00000 -144.20592 0.00000 DYNA PRESS> 0.00000 -339.98285 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 -991.16105 240.03219 -1231.19324 290.70924 DYNA PROP> 21.64303 -989.17382 247.31224 1.98723 576.03871 DYNA INTERN> 83.98650 104.00962 0.00000 43.20452 40.01813 DYNA EXTERN> -175.10262 -1181.58714 0.00000 -145.72225 0.00000 DYNA PRESS> 0.00000 -384.02581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.16105 240.03219 -1231.19324 290.70924 DYNA PROP> 21.64303 -990.62518 247.31224 0.53587 576.03871 DYNA INTERN> 83.98650 104.00962 0.00000 43.20452 40.01813 DYNA EXTERN> -175.10262 -1181.58714 0.00000 -145.72225 0.00000 DYNA PRESS> 0.00000 -384.02581 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 -991.39826 231.24008 -1222.63833 280.06089 DYNA PROP> 20.90336 -989.11614 238.19276 2.28212 503.00361 DYNA INTERN> 91.14141 116.47882 0.00000 42.76139 37.13617 DYNA EXTERN> -184.90946 -1173.63357 0.00000 -151.61310 0.00000 DYNA PRESS> 0.00000 -335.33574 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 -991.28839 237.57832 -1228.86671 287.73731 DYNA PROP> 21.08858 -989.24407 244.82171 2.04431 471.37051 DYNA INTERN> 86.79344 115.00913 0.00000 42.63722 37.99387 DYNA EXTERN> -176.71431 -1181.84355 0.00000 -152.74250 0.00000 DYNA PRESS> 0.00000 -314.24701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110400 220.80000 -991.28839 237.57832 -1228.86671 287.73731 DYNA PROP> 21.08858 -989.09033 244.82171 2.19805 471.37051 DYNA INTERN> 86.79344 115.00913 0.00000 42.63722 37.99387 DYNA EXTERN> -176.71431 -1181.84355 0.00000 -152.74250 0.00000 DYNA PRESS> 0.00000 -314.24701 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 -991.24615 236.77524 -1228.02139 286.76468 DYNA PROP> 21.38520 -989.34346 244.05326 1.90269 203.49518 DYNA INTERN> 77.84104 109.67722 0.00000 47.34866 38.04816 DYNA EXTERN> -178.20340 -1168.81934 0.00000 -153.91373 0.00000 DYNA PRESS> 0.00000 -135.66345 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 -991.37627 248.68718 -1240.06346 301.19154 DYNA PROP> 21.14302 -989.29734 255.72329 2.07893 298.02805 DYNA INTERN> 78.66172 116.33147 0.00000 42.13499 35.26490 DYNA EXTERN> -188.67839 -1170.39000 0.00000 -153.38815 0.00000 DYNA PRESS> 0.00000 -198.68537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.37627 248.68718 -1240.06346 301.19154 DYNA PROP> 21.14302 -989.62110 255.72329 1.75517 298.02805 DYNA INTERN> 78.66172 116.33147 0.00000 42.13499 35.26490 DYNA EXTERN> -188.67839 -1170.39000 0.00000 -153.38815 0.00000 DYNA PRESS> 0.00000 -198.68537 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 -991.30078 250.20540 -1241.50618 303.03029 DYNA PROP> 21.54835 -989.17785 257.16850 2.12293 747.20323 DYNA INTERN> 91.63809 91.44061 0.00000 45.99669 43.05518 DYNA EXTERN> -193.26816 -1167.69471 0.00000 -152.67388 0.00000 DYNA PRESS> 0.00000 -498.13548 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 -990.68681 243.45791 -1234.14471 294.85823 DYNA PROP> 22.35328 -989.03638 250.94361 1.65043 198.47721 DYNA INTERN> 85.40950 108.65057 0.00000 35.16840 43.66645 DYNA EXTERN> -176.44048 -1185.60220 0.00000 -144.99696 0.00000 DYNA PRESS> 0.00000 -132.31814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.68681 243.45791 -1234.14471 294.85823 DYNA PROP> 22.35328 -986.53676 250.94361 4.15005 198.47721 DYNA INTERN> 85.40950 108.65057 0.00000 35.16840 43.66645 DYNA EXTERN> -176.44048 -1185.60220 0.00000 -144.99696 0.00000 DYNA PRESS> 0.00000 -132.31814 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 -992.08470 247.49177 -1239.57646 299.74374 DYNA PROP> 19.58944 -988.88672 253.21346 3.19798 398.26771 DYNA INTERN> 77.60299 107.10612 0.00000 43.09398 36.68935 DYNA EXTERN> -171.24897 -1187.82006 0.00000 -144.99988 0.00000 DYNA PRESS> 0.00000 -265.51180 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 -992.06801 247.98037 -1240.04838 300.33550 DYNA PROP> 19.27884 -989.00280 253.78950 3.06521 266.97092 DYNA INTERN> 66.59595 111.39046 0.00000 47.52886 45.78426 DYNA EXTERN> -176.31393 -1186.74460 0.00000 -148.28937 0.00000 DYNA PRESS> 0.00000 -177.98061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.43618 246.19355 -1237.62972 298.17143 AVER PROP> 21.09731 -989.13606 253.09555 2.30012 242.99317 AVER INTERN> 79.57921 109.21176 0.00000 41.19785 37.26094 AVER EXTERN> -175.38110 -1180.51018 0.00000 -148.98820 0.00000 AVER PRESS> 0.00000 -161.99545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 222.00000 0.39309 9.08710 9.32488 11.00562 FLUC PROP> 0.62609 0.10672 8.87948 0.40746 274.96832 FLUC INTERN> 6.53220 7.07265 0.00000 4.17147 4.58381 FLUC EXTERN> 8.14135 7.72374 0.00000 3.43380 0.00000 FLUC PRESS> 0.00000 183.31221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77263090E-04 1.77263090E-04 E AT STEP 0 : -989.22478 -989.22478 CORR. COEFFICIENT : 0.47949537 0.47949537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.06801 247.98037 -1240.04838 300.33550 DYNA PROP> 19.27884 -991.62032 253.78950 0.44769 266.97092 DYNA INTERN> 66.59595 111.39046 0.00000 47.52886 45.78426 DYNA EXTERN> -176.31393 -1186.74460 0.00000 -148.28937 0.00000 DYNA PRESS> 0.00000 -177.98061 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 -991.34661 248.03363 -1239.38024 300.40000 DYNA PROP> 20.63749 -989.08486 254.69451 2.26175 359.89543 DYNA INTERN> 76.84514 106.09418 0.00000 41.24017 42.28964 DYNA EXTERN> -181.13083 -1175.90376 0.00000 -148.81476 0.00000 DYNA PRESS> 0.00000 -239.93029 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 -991.45584 252.01373 -1243.46957 305.22040 DYNA PROP> 21.12143 -989.17250 258.91303 2.28334 300.87458 DYNA INTERN> 74.01000 113.16457 0.00000 43.10128 37.64315 DYNA EXTERN> -182.34870 -1178.73724 0.00000 -150.30264 0.00000 DYNA PRESS> 0.00000 -200.58305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111200 222.40000 -991.45584 252.01373 -1243.46957 305.22040 DYNA PROP> 21.12143 -988.27794 258.91303 3.17790 300.87458 DYNA INTERN> 74.01000 113.16457 0.00000 43.10128 37.64315 DYNA EXTERN> -182.34870 -1178.73724 0.00000 -150.30264 0.00000 DYNA PRESS> 0.00000 -200.58305 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 -991.50243 246.15640 -1237.65883 298.12644 DYNA PROP> 21.31853 -989.16629 253.11767 2.33614 221.68227 DYNA INTERN> 83.73209 112.82217 0.00000 46.91393 32.24011 DYNA EXTERN> -187.27593 -1174.92162 0.00000 -151.16958 0.00000 DYNA PRESS> 0.00000 -147.78818 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 -991.34298 243.23141 -1234.57438 294.58390 DYNA PROP> 21.07733 -989.14425 250.33765 2.19873 420.93650 DYNA INTERN> 72.64258 116.05491 0.00000 44.18889 40.78373 DYNA EXTERN> -179.31801 -1177.50656 0.00000 -151.41993 0.00000 DYNA PRESS> 0.00000 -280.62433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.34298 243.23141 -1234.57438 294.58390 DYNA PROP> 21.07733 -989.13271 250.33765 2.21027 420.93650 DYNA INTERN> 72.64258 116.05491 0.00000 44.18889 40.78373 DYNA EXTERN> -179.31801 -1177.50656 0.00000 -151.41993 0.00000 DYNA PRESS> 0.00000 -280.62433 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 -991.26033 237.85556 -1229.11589 288.07308 DYNA PROP> 21.79034 -989.10288 245.03115 2.15745 150.73793 DYNA INTERN> 83.68856 99.42645 0.00000 46.22775 42.07474 DYNA EXTERN> -163.21270 -1188.00773 0.00000 -149.31296 0.00000 DYNA PRESS> 0.00000 -100.49195 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 -991.47843 250.61445 -1242.09288 303.52570 DYNA PROP> 21.62604 -989.06137 257.77926 2.41706 313.76382 DYNA INTERN> 78.04590 112.90954 0.00000 36.05200 34.70087 DYNA EXTERN> -170.78253 -1185.00953 0.00000 -148.00913 0.00000 DYNA PRESS> 0.00000 -209.17588 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> 111600 223.20000 -991.47843 250.61445 -1242.09288 303.52570 DYNA PROP> 21.62604 -989.73804 257.77926 1.74039 313.76382 DYNA INTERN> 78.04590 112.90954 0.00000 36.05200 34.70087 DYNA EXTERN> -170.78253 -1185.00953 0.00000 -148.00913 0.00000 DYNA PRESS> 0.00000 -209.17588 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 -991.29703 239.00747 -1230.30450 289.46818 DYNA PROP> 22.35420 -989.04962 246.42834 2.24741 717.99949 DYNA INTERN> 85.06239 119.19657 0.00000 45.44306 31.15145 DYNA EXTERN> -191.43248 -1171.65519 0.00000 -148.07031 0.00000 DYNA PRESS> 0.00000 -478.66633 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 -991.81987 237.30087 -1229.12075 287.40128 DYNA PROP> 20.95115 -988.98054 243.98483 2.83933 -173.26045 DYNA INTERN> 70.34984 124.45552 0.00000 38.83136 38.53729 DYNA EXTERN> -178.37408 -1179.06379 0.00000 -143.85690 0.00000 DYNA PRESS> 0.00000 115.50697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.81987 237.30087 -1229.12075 287.40128 DYNA PROP> 20.95115 -989.25231 243.98483 2.56756 -173.26045 DYNA INTERN> 70.34984 124.45552 0.00000 38.83136 38.53729 DYNA EXTERN> -178.37408 -1179.06379 0.00000 -143.85690 0.00000 DYNA PRESS> 0.00000 115.50697 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 -991.14020 248.84443 -1239.98464 301.38199 DYNA PROP> 21.90097 -989.05473 256.24830 2.08548 105.15546 DYNA INTERN> 90.36352 105.65443 0.00000 35.37458 29.49836 DYNA EXTERN> -174.72558 -1180.94639 0.00000 -145.20356 0.00000 DYNA PRESS> 0.00000 -70.10364 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 -991.81760 258.40003 -1250.21763 312.95502 DYNA PROP> 21.46562 -989.03110 265.17497 2.78649 1075.32440 DYNA INTERN> 80.33776 104.16336 0.00000 41.26495 38.73113 DYNA EXTERN> -188.92527 -1177.95203 0.00000 -147.83753 0.00000 DYNA PRESS> 0.00000 -716.88293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.41000 246.03679 -1237.44678 297.98157 AVER PROP> 21.26112 -989.07485 253.04276 2.33515 249.91123 AVER INTERN> 79.49359 110.31318 0.00000 41.62292 37.02026 AVER EXTERN> -175.66718 -1182.08053 0.00000 -148.14903 0.00000 AVER PRESS> 0.00000 -166.60748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 224.00000 0.33560 8.63986 8.83132 10.46396 FLUC PROP> 0.63690 0.07896 8.44991 0.36247 300.56110 FLUC INTERN> 5.83413 7.03995 0.00000 5.33307 4.49850 FLUC EXTERN> 8.34421 6.66320 0.00000 2.39063 0.00000 FLUC PRESS> 0.00000 200.37407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46574816E-04 1.46574816E-04 E AT STEP 0 : -989.14821 -989.14821 CORR. COEFFICIENT : 0.53587654 0.53587654 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.81760 258.40003 -1250.21763 312.95502 DYNA PROP> 21.46562 -990.35012 265.17497 1.46748 1075.32440 DYNA INTERN> 80.33776 104.16336 0.00000 41.26495 38.73113 DYNA EXTERN> -188.92527 -1177.95203 0.00000 -147.83753 0.00000 DYNA PRESS> 0.00000 -716.88293 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 -991.21658 238.39083 -1229.60740 288.72135 DYNA PROP> 21.56393 -989.14292 245.53470 2.07366 -197.69128 DYNA INTERN> 73.47494 129.37279 0.00000 41.39664 38.17612 DYNA EXTERN> -168.62852 -1192.29475 0.00000 -151.10463 0.00000 DYNA PRESS> 0.00000 131.79419 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 -991.83858 247.60383 -1239.44241 299.87946 DYNA PROP> 20.52837 -989.14392 254.16169 2.69466 139.14363 DYNA INTERN> 79.81606 100.00713 0.00000 36.33653 35.97160 DYNA EXTERN> -165.69832 -1171.06731 0.00000 -154.80810 0.00000 DYNA PRESS> 0.00000 -92.76242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.83858 247.60383 -1239.44241 299.87946 DYNA PROP> 20.52837 -989.16973 254.16169 2.66885 139.14363 DYNA INTERN> 79.81606 100.00713 0.00000 36.33653 35.97160 DYNA EXTERN> -165.69832 -1171.06731 0.00000 -154.80810 0.00000 DYNA PRESS> 0.00000 -92.76242 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 -991.64681 236.98309 -1228.62991 287.01641 DYNA PROP> 20.87038 -989.20653 243.75481 2.44028 615.02466 DYNA INTERN> 81.59174 112.86350 0.00000 46.01282 29.94955 DYNA EXTERN> -167.61454 -1173.44117 0.00000 -157.99180 0.00000 DYNA PRESS> 0.00000 -410.01644 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 -991.24736 250.28429 -1241.53165 303.12583 DYNA PROP> 21.33715 -989.14638 257.55855 2.10098 -145.01931 DYNA INTERN> 77.19256 99.38561 0.00000 30.29742 47.89855 DYNA EXTERN> -156.23507 -1184.11310 0.00000 -155.95762 0.00000 DYNA PRESS> 0.00000 96.67954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.24736 250.28429 -1241.53165 303.12583 DYNA PROP> 21.33715 -988.38970 257.55855 2.85766 -145.01931 DYNA INTERN> 77.19256 99.38561 0.00000 30.29742 47.89855 DYNA EXTERN> -156.23507 -1184.11310 0.00000 -155.95762 0.00000 DYNA PRESS> 0.00000 96.67954 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 -991.18400 239.27050 -1230.45450 289.78675 DYNA PROP> 21.24353 -989.11526 246.42798 2.06874 -5.33893 DYNA INTERN> 74.95368 119.10415 0.00000 32.95243 39.40353 DYNA EXTERN> -161.20646 -1184.33015 0.00000 -151.33168 0.00000 DYNA PRESS> 0.00000 3.55929 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 -991.06625 243.20783 -1234.27408 294.55535 DYNA PROP> 21.56060 -989.15931 250.52229 1.90694 186.47567 DYNA INTERN> 82.11204 108.43046 0.00000 35.29399 36.19650 DYNA EXTERN> -163.46416 -1181.14815 0.00000 -151.69476 0.00000 DYNA PRESS> 0.00000 -124.31711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.06625 243.20783 -1234.27408 294.55535 DYNA PROP> 21.56060 -989.69702 250.52229 1.36923 186.47567 DYNA INTERN> 82.11204 108.43046 0.00000 35.29399 36.19650 DYNA EXTERN> -163.46416 -1181.14815 0.00000 -151.69476 0.00000 DYNA PRESS> 0.00000 -124.31711 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 -991.90036 249.21208 -1241.11245 301.82725 DYNA PROP> 20.31480 -989.15034 255.60328 2.75003 581.76057 DYNA INTERN> 71.42095 108.39023 0.00000 32.48571 36.54839 DYNA EXTERN> -162.50811 -1170.74224 0.00000 -156.70736 0.00000 DYNA PRESS> 0.00000 -387.84038 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 -991.82318 263.05627 -1254.87945 318.59431 DYNA PROP> 20.64369 -989.26363 269.63056 2.55955 56.77597 DYNA INTERN> 78.07871 92.68619 0.00000 36.68695 33.09278 DYNA EXTERN> -157.03656 -1181.78443 0.00000 -156.60309 0.00000 DYNA PRESS> 0.00000 -37.85065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.82318 263.05627 -1254.87945 318.59431 DYNA PROP> 20.64369 -988.92141 269.63056 2.90177 56.77597 DYNA INTERN> 78.07871 92.68619 0.00000 36.68695 33.09278 DYNA EXTERN> -157.03656 -1181.78443 0.00000 -156.60309 0.00000 DYNA PRESS> 0.00000 -37.85065 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 -992.14961 264.42899 -1256.57860 320.25685 DYNA PROP> 19.68437 -989.14461 270.50716 3.00500 171.35111 DYNA INTERN> 69.88850 104.55744 0.00000 44.95634 32.73799 DYNA EXTERN> -177.87854 -1173.90963 0.00000 -156.93070 0.00000 DYNA PRESS> 0.00000 -114.23407 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 -991.41374 235.36790 -1226.78164 285.06021 DYNA PROP> 20.87872 -989.15312 241.96672 2.26062 344.27577 DYNA INTERN> 74.30220 119.93814 0.00000 43.20547 41.76171 DYNA EXTERN> -176.43941 -1174.68139 0.00000 -154.86835 0.00000 DYNA PRESS> 0.00000 -229.51718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.46310 244.66031 -1236.12341 296.31449 AVER PROP> 21.11893 -989.17005 251.53876 2.29305 267.01237 AVER INTERN> 78.72420 110.49607 0.00000 37.54039 38.76098 AVER EXTERN> -168.53418 -1178.48266 0.00000 -154.62821 0.00000 AVER PRESS> 0.00000 -178.00825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 226.00000 0.32105 8.80932 8.98098 10.66919 FLUC PROP> 0.58420 0.07950 8.63648 0.34273 275.50603 FLUC INTERN> 5.89392 7.51945 0.00000 5.42078 4.38493 FLUC EXTERN> 7.74800 8.40926 0.00000 2.94219 0.00000 FLUC PRESS> 0.00000 183.67068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12732532E-04 -1.12732532E-04 E AT STEP 0 : -989.11363 -989.11363 CORR. COEFFICIENT : -0.40933314 -0.40933314 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.41374 235.36790 -1226.78164 285.06021 DYNA PROP> 20.87872 -989.08292 241.96672 2.33082 344.27577 DYNA INTERN> 74.30220 119.93814 0.00000 43.20547 41.76171 DYNA EXTERN> -176.43941 -1174.68139 0.00000 -154.86835 0.00000 DYNA PRESS> 0.00000 -229.51718 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 -991.31143 241.39084 -1232.70227 292.35475 DYNA PROP> 20.98521 -989.01204 247.85028 2.29938 483.92800 DYNA INTERN> 87.96370 110.40612 0.00000 40.96579 41.91191 DYNA EXTERN> -173.86823 -1190.88668 0.00000 -149.19489 0.00000 DYNA PRESS> 0.00000 -322.61866 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 -991.49876 252.93555 -1244.43431 306.33684 DYNA PROP> 20.07945 -988.99868 259.13753 2.50008 39.17644 DYNA INTERN> 69.31951 112.26307 0.00000 33.38372 38.51730 DYNA EXTERN> -172.81306 -1179.40032 0.00000 -145.70454 0.00000 DYNA PRESS> 0.00000 -26.11763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.49876 252.93555 -1244.43431 306.33684 DYNA PROP> 20.07945 -991.42892 259.13753 0.06984 39.17644 DYNA INTERN> 69.31951 112.26307 0.00000 33.38372 38.51730 DYNA EXTERN> -172.81306 -1179.40032 0.00000 -145.70454 0.00000 DYNA PRESS> 0.00000 -26.11763 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 -991.81100 259.91521 -1251.72621 314.79009 DYNA PROP> 19.68334 -989.08136 265.67380 2.72963 309.56100 DYNA INTERN> 75.36054 100.55501 0.00000 36.63996 25.90165 DYNA EXTERN> -165.69938 -1173.50206 0.00000 -150.98193 0.00000 DYNA PRESS> 0.00000 -206.37400 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 -991.05618 228.56461 -1219.62079 276.82056 DYNA PROP> 21.03627 -989.29280 235.23701 1.76338 263.57999 DYNA INTERN> 88.81729 113.81077 0.00000 39.33815 35.41680 DYNA EXTERN> -168.16142 -1174.33356 0.00000 -154.50882 0.00000 DYNA PRESS> 0.00000 -175.71999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.05618 228.56461 -1219.62079 276.82056 DYNA PROP> 21.03627 -990.10057 235.23701 0.95561 263.57999 DYNA INTERN> 88.81729 113.81077 0.00000 39.33815 35.41680 DYNA EXTERN> -168.16142 -1174.33356 0.00000 -154.50882 0.00000 DYNA PRESS> 0.00000 -175.71999 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 -991.23377 243.75119 -1234.98497 295.21343 DYNA PROP> 20.28760 -989.32397 250.36742 1.90981 348.82578 DYNA INTERN> 79.79378 108.75705 0.00000 39.93072 30.45993 DYNA EXTERN> -165.37356 -1175.80573 0.00000 -152.74716 0.00000 DYNA PRESS> 0.00000 -232.55052 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 -991.02501 239.95681 -1230.98182 290.61795 DYNA PROP> 20.91289 -989.26684 246.84011 1.75817 168.12307 DYNA INTERN> 74.38622 110.21190 0.00000 37.63856 38.91990 DYNA EXTERN> -153.46649 -1188.12108 0.00000 -150.55082 0.00000 DYNA PRESS> 0.00000 -112.08205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.02501 239.95681 -1230.98182 290.61795 DYNA PROP> 20.91289 -989.06850 246.84011 1.95651 168.12307 DYNA INTERN> 74.38622 110.21190 0.00000 37.63856 38.91990 DYNA EXTERN> -153.46649 -1188.12108 0.00000 -150.55082 0.00000 DYNA PRESS> 0.00000 -112.08205 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 -991.61050 236.97510 -1228.58560 287.00673 DYNA PROP> 19.42303 -989.20514 243.05288 2.40536 -21.04696 DYNA INTERN> 65.63260 125.63665 0.00000 42.02919 39.76859 DYNA EXTERN> -178.23301 -1170.40306 0.00000 -153.01655 0.00000 DYNA PRESS> 0.00000 14.03131 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 -991.09568 235.99070 -1227.08638 285.81449 DYNA PROP> 20.31438 -989.12378 242.60001 1.97190 492.49997 DYNA INTERN> 88.66490 110.81487 0.00000 48.12384 33.85133 DYNA EXTERN> -165.22969 -1193.15317 0.00000 -150.15845 0.00000 DYNA PRESS> 0.00000 -328.33331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.09568 235.99070 -1227.08638 285.81449 DYNA PROP> 20.31438 -987.20560 242.60001 3.89008 492.49997 DYNA INTERN> 88.66490 110.81487 0.00000 48.12384 33.85133 DYNA EXTERN> -165.22969 -1193.15317 0.00000 -150.15845 0.00000 DYNA PRESS> 0.00000 -328.33331 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 -991.49780 254.10489 -1245.60269 307.75306 DYNA PROP> 19.96105 -988.93009 260.15843 2.56772 -313.98516 DYNA INTERN> 75.77707 111.29648 0.00000 41.13426 33.20858 DYNA EXTERN> -176.83544 -1186.30709 0.00000 -143.87655 0.00000 DYNA PRESS> 0.00000 209.32344 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 -991.57802 252.24221 -1243.82023 305.49712 DYNA PROP> 20.00732 -989.03201 258.66900 2.54601 272.86329 DYNA INTERN> 71.99983 105.88955 0.00000 43.88536 33.15392 DYNA EXTERN> -159.01317 -1192.04404 0.00000 -147.69169 0.00000 DYNA PRESS> 0.00000 -181.90886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.27673 245.32365 -1236.60038 297.11787 AVER PROP> 20.42513 -989.11848 251.79649 2.15825 243.03056 AVER INTERN> 76.71237 109.79836 0.00000 39.40050 37.24747 AVER EXTERN> -169.62928 -1179.88875 0.00000 -150.24105 0.00000 AVER PRESS> 0.00000 -162.02037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 228.00000 0.32043 8.54159 8.72103 10.34494 FLUC PROP> 0.56792 0.10633 8.37215 0.33504 248.60864 FLUC INTERN> 5.57043 7.11699 0.00000 4.88458 4.17253 FLUC EXTERN> 7.16823 8.29867 0.00000 3.15282 0.00000 FLUC PRESS> 0.00000 165.73910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.23042226E-05 -3.23042226E-05 E AT STEP 0 : -989.10231 -989.10231 CORR. COEFFICIENT : -8.77029794E-02 -8.77029794E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.57802 252.24221 -1243.82023 305.49712 DYNA PROP> 20.00732 -987.73436 258.66900 3.84366 272.86329 DYNA INTERN> 71.99983 105.88955 0.00000 43.88536 33.15392 DYNA EXTERN> -159.01317 -1192.04404 0.00000 -147.69169 0.00000 DYNA PRESS> 0.00000 -181.90886 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 -991.90576 237.60044 -1229.50620 287.76409 DYNA PROP> 19.55350 -988.99681 243.73259 2.90895 760.32883 DYNA INTERN> 73.30843 117.30171 0.00000 40.25791 44.65870 DYNA EXTERN> -184.68934 -1171.40685 0.00000 -148.93677 0.00000 DYNA PRESS> 0.00000 -506.88589 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 -991.42828 247.42647 -1238.85476 299.66466 DYNA PROP> 20.20738 -988.99385 253.81256 2.43443 -32.20517 DYNA INTERN> 78.65432 109.63128 0.00000 30.86815 36.22069 DYNA EXTERN> -167.04446 -1180.22823 0.00000 -146.95650 0.00000 DYNA PRESS> 0.00000 21.47011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.42828 247.42647 -1238.85476 299.66466 DYNA PROP> 20.20738 -990.69774 253.81256 0.73054 -32.20517 DYNA INTERN> 78.65432 109.63128 0.00000 30.86815 36.22069 DYNA EXTERN> -167.04446 -1180.22823 0.00000 -146.95650 0.00000 DYNA PRESS> 0.00000 21.47011 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 -991.46584 250.32347 -1241.78931 303.17328 DYNA PROP> 20.79176 -988.92147 256.72479 2.54437 404.58916 DYNA INTERN> 72.01844 106.68575 0.00000 46.49003 32.22705 DYNA EXTERN> -166.56864 -1184.46578 0.00000 -148.17617 0.00000 DYNA PRESS> 0.00000 -269.72611 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 -991.42751 250.74851 -1242.17602 303.68806 DYNA PROP> 20.95938 -989.04338 257.30625 2.38413 85.64027 DYNA INTERN> 74.83541 108.69378 0.00000 38.26918 39.50193 DYNA EXTERN> -182.10376 -1168.32352 0.00000 -153.04904 0.00000 DYNA PRESS> 0.00000 -57.09351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.42751 250.74851 -1242.17602 303.68806 DYNA PROP> 20.95938 -991.23888 257.30625 0.18863 85.64027 DYNA INTERN> 74.83541 108.69378 0.00000 38.26918 39.50193 DYNA EXTERN> -182.10376 -1168.32352 0.00000 -153.04904 0.00000 DYNA PRESS> 0.00000 -57.09351 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 -991.02900 241.99635 -1233.02535 293.08809 DYNA PROP> 21.02801 -989.01408 248.95262 2.01492 11.60993 DYNA INTERN> 74.43569 109.67318 0.00000 38.21154 34.87894 DYNA EXTERN> -157.30989 -1179.32117 0.00000 -153.59363 0.00000 DYNA PRESS> 0.00000 -7.73995 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 -991.65057 253.76225 -1245.41282 307.33808 DYNA PROP> 20.09247 -989.05795 260.03449 2.59262 321.33434 DYNA INTERN> 71.84031 100.87695 0.00000 35.24421 40.20489 DYNA EXTERN> -163.45052 -1172.82868 0.00000 -157.29997 0.00000 DYNA PRESS> 0.00000 -214.22289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.65057 253.76225 -1245.41282 307.33808 DYNA PROP> 20.09247 -989.79757 260.03449 1.85300 321.33434 DYNA INTERN> 71.84031 100.87695 0.00000 35.24421 40.20489 DYNA EXTERN> -163.45052 -1172.82868 0.00000 -157.29997 0.00000 DYNA PRESS> 0.00000 -214.22289 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 -991.38736 243.95929 -1235.34665 295.46546 DYNA PROP> 20.59574 -989.09012 250.70518 2.29724 819.01858 DYNA INTERN> 88.46929 105.27124 0.00000 42.73636 33.39182 DYNA EXTERN> -161.51829 -1186.47687 0.00000 -157.22020 0.00000 DYNA PRESS> 0.00000 -546.01239 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 -991.31153 252.29243 -1243.60395 305.55794 DYNA PROP> 20.75972 -988.92402 259.13080 2.38750 187.75547 DYNA INTERN> 78.74698 107.99423 0.00000 38.05339 34.02158 DYNA EXTERN> -176.05377 -1173.84474 0.00000 -152.52161 0.00000 DYNA PRESS> 0.00000 -125.17031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.31153 252.29243 -1243.60395 305.55794 DYNA PROP> 20.75972 -987.44908 259.13080 3.86245 187.75547 DYNA INTERN> 78.74698 107.99423 0.00000 38.05339 34.02158 DYNA EXTERN> -176.05377 -1173.84474 0.00000 -152.52161 0.00000 DYNA PRESS> 0.00000 -125.17031 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 -991.86929 276.99025 -1268.85954 335.47012 DYNA PROP> 20.90907 -988.86539 283.34311 3.00390 -359.39688 DYNA INTERN> 72.83127 105.94843 0.00000 35.13366 27.57450 DYNA EXTERN> -181.45708 -1180.44836 0.00000 -148.44195 0.00000 DYNA PRESS> 0.00000 239.59792 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 -990.95117 240.91495 -1231.86612 291.77838 DYNA PROP> 21.75922 -988.95628 248.24494 1.99489 204.55085 DYNA INTERN> 83.59143 125.28407 0.00000 36.42038 32.02530 DYNA EXTERN> -181.63646 -1179.32203 0.00000 -148.22880 0.00000 DYNA PRESS> 0.00000 -136.36724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.26099 246.56840 -1237.82939 298.62542 AVER PROP> 20.87220 -989.00600 253.33722 2.25499 251.70148 AVER INTERN> 77.24676 111.68416 0.00000 39.31641 35.32325 AVER EXTERN> -173.10981 -1176.85583 0.00000 -151.43433 0.00000 AVER PRESS> 0.00000 -167.80099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 230.00000 0.38083 8.87073 9.08376 10.74357 FLUC PROP> 0.70219 0.07768 8.70651 0.41523 243.85680 FLUC INTERN> 6.46888 7.50566 0.00000 4.23844 4.49313 FLUC EXTERN> 7.14483 8.43378 0.00000 3.53652 0.00000 FLUC PRESS> 0.00000 162.57120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22139420E-04 1.22139420E-04 E AT STEP 0 : -989.06713 -989.06713 CORR. COEFFICIENT : 0.45390970 0.45390970 VELOCITIES HAVE BEEN SCALED - 0.98809 OLD TEMPERATURE - 291.7784 NEW TEMPERATURE - 284.8707 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8739234 VELOCITY : 2.13103548E-14 -3.36265427E-15 3.11816893E-04 ANGULAR MOMENTUM : -131.30982 353.92563 6.40109687E-11 KINETIC ENERGY : 1.70986604E-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> 115000 230.00000 -997.08603 234.78009 -1231.86612 284.34829 DYNA PROP> 21.75922 -994.64348 242.10869 2.44255 203.80255 DYNA INTERN> 83.59143 125.28407 0.00000 36.42038 32.02530 DYNA EXTERN> -181.63646 -1179.32203 0.00000 -148.22880 0.00000 DYNA PRESS> 0.00000 -135.86837 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 -997.38586 239.30566 -1236.69152 289.82933 DYNA PROP> 20.91080 -995.15226 246.06320 2.23359 111.14034 DYNA INTERN> 78.06348 113.13002 0.00000 43.87924 29.28721 DYNA EXTERN> -170.22937 -1181.88463 0.00000 -148.93747 0.00000 DYNA PRESS> 0.00000 -74.09356 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 -997.58071 252.51139 -1250.09210 305.82313 DYNA PROP> 20.87510 -995.24042 259.04468 2.34029 122.80657 DYNA INTERN> 81.66582 98.97035 0.00000 39.44795 32.47757 DYNA EXTERN> -187.38418 -1165.07783 0.00000 -150.19178 0.00000 DYNA PRESS> 0.00000 -81.87105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115200 230.40000 -997.58071 252.51139 -1250.09210 305.82313 DYNA PROP> 20.87510 -996.94343 259.04468 0.63728 122.80657 DYNA INTERN> 81.66582 98.97035 0.00000 39.44795 32.47757 DYNA EXTERN> -187.38418 -1165.07783 0.00000 -150.19178 0.00000 DYNA PRESS> 0.00000 -81.87105 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 -998.29396 253.86921 -1252.16317 307.46762 DYNA PROP> 19.84645 -995.21592 259.88819 3.07804 462.44793 DYNA INTERN> 71.31246 102.90855 0.00000 50.73041 38.08228 DYNA EXTERN> -181.96713 -1182.44762 0.00000 -150.78213 0.00000 DYNA PRESS> 0.00000 -308.29862 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 -997.47594 251.17141 -1248.64735 304.20025 DYNA PROP> 20.95207 -995.22278 257.92236 2.25316 256.70487 DYNA INTERN> 74.10629 106.58125 0.00000 40.38042 34.35689 DYNA EXTERN> -185.57708 -1168.79780 0.00000 -149.69733 0.00000 DYNA PRESS> 0.00000 -171.13658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47594 251.17141 -1248.64735 304.20025 DYNA PROP> 20.95207 -996.91526 257.92236 0.56069 256.70487 DYNA INTERN> 74.10629 106.58125 0.00000 40.38042 34.35689 DYNA EXTERN> -185.57708 -1168.79780 0.00000 -149.69733 0.00000 DYNA PRESS> 0.00000 -171.13658 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 -997.42228 240.52370 -1237.94598 291.30453 DYNA PROP> 20.83979 -995.22641 247.60968 2.19587 472.70055 DYNA INTERN> 82.86221 100.27040 0.00000 46.58384 34.92491 DYNA EXTERN> -173.75201 -1177.99495 0.00000 -150.84037 0.00000 DYNA PRESS> 0.00000 -315.13370 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 -997.83799 247.30576 -1245.14375 299.51846 DYNA PROP> 20.15705 -995.24107 253.98379 2.59693 421.08664 DYNA INTERN> 76.39468 114.11506 0.00000 42.74588 37.94858 DYNA EXTERN> -186.99642 -1179.78043 0.00000 -149.57109 0.00000 DYNA PRESS> 0.00000 -280.72443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83799 247.30576 -1245.14375 299.51846 DYNA PROP> 20.15705 -994.50787 253.98379 3.33012 421.08664 DYNA INTERN> 76.39468 114.11506 0.00000 42.74588 37.94858 DYNA EXTERN> -186.99642 -1179.78043 0.00000 -149.57109 0.00000 DYNA PRESS> 0.00000 -280.72443 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 -997.38642 247.79756 -1245.18398 300.11409 DYNA PROP> 21.03200 -995.13349 254.94259 2.25292 -28.50631 DYNA INTERN> 76.21252 113.66567 0.00000 32.06425 36.12850 DYNA EXTERN> -166.94075 -1187.76831 0.00000 -148.54586 0.00000 DYNA PRESS> 0.00000 19.00421 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 -997.18965 241.72944 -1238.91910 292.76484 DYNA PROP> 21.71435 -995.16796 249.08561 2.02169 218.64180 DYNA INTERN> 77.37410 113.21756 0.00000 40.73906 30.08325 DYNA EXTERN> -172.89655 -1175.88997 0.00000 -151.54655 0.00000 DYNA PRESS> 0.00000 -145.76120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.18965 241.72944 -1238.91910 292.76484 DYNA PROP> 21.71435 -995.63379 249.08561 1.55586 218.64180 DYNA INTERN> 77.37410 113.21756 0.00000 40.73906 30.08325 DYNA EXTERN> -172.89655 -1175.88997 0.00000 -151.54655 0.00000 DYNA PRESS> 0.00000 -145.76120 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 -997.79921 249.99390 -1247.79311 302.77413 DYNA PROP> 21.05019 -995.19385 256.77575 2.60536 440.20664 DYNA INTERN> 82.77367 105.50775 0.00000 39.24752 33.61493 DYNA EXTERN> -178.07532 -1176.44476 0.00000 -154.41689 0.00000 DYNA PRESS> 0.00000 -293.47110 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 -998.15767 257.28354 -1255.44120 311.60280 DYNA PROP> 20.42217 -995.06958 263.63566 3.08809 201.33573 DYNA INTERN> 71.39730 109.41268 0.00000 52.31693 36.62023 DYNA EXTERN> -178.88819 -1192.12554 0.00000 -154.17462 0.00000 DYNA PRESS> 0.00000 -134.22382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.50044 244.76185 -1242.26229 296.43746 AVER PROP> 21.08751 -995.19060 251.68824 2.30984 249.88627 AVER INTERN> 78.74318 109.99757 0.00000 40.64855 36.80021 AVER EXTERN> -175.97363 -1181.81234 0.00000 -150.66583 0.00000 AVER PRESS> 0.00000 -166.59084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 232.00000 0.33265 8.26333 8.47147 10.00793 FLUC PROP> 0.58493 0.06749 8.09097 0.35973 220.85828 FLUC INTERN> 5.79335 7.26574 0.00000 4.98238 4.10682 FLUC EXTERN> 6.12012 6.59622 0.00000 1.88576 0.00000 FLUC PRESS> 0.00000 147.23885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.28618896E-05 6.28618896E-05 E AT STEP 0 : -995.22207 -995.22207 CORR. COEFFICIENT : 0.26887669 0.26887669 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15767 257.28354 -1255.44120 311.60280 DYNA PROP> 20.42217 -995.57510 263.63566 2.58256 201.33573 DYNA INTERN> 71.39730 109.41268 0.00000 52.31693 36.62023 DYNA EXTERN> -178.88819 -1192.12554 0.00000 -154.17462 0.00000 DYNA PRESS> 0.00000 -134.22382 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 -997.05883 234.27295 -1231.33178 283.73408 DYNA PROP> 22.07434 -995.00070 241.67935 2.05813 320.22707 DYNA INTERN> 86.98494 105.05775 0.00000 45.92612 36.11129 DYNA EXTERN> -166.37308 -1186.34410 0.00000 -152.69472 0.00000 DYNA PRESS> 0.00000 -213.48471 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 -996.98130 240.66742 -1237.64872 291.47859 DYNA PROP> 21.69814 -995.05950 247.97925 1.92180 598.91526 DYNA INTERN> 90.27153 103.90138 0.00000 42.28536 33.56873 DYNA EXTERN> -175.63635 -1181.26612 0.00000 -150.77325 0.00000 DYNA PRESS> 0.00000 -399.27684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98130 240.66742 -1237.64872 291.47859 DYNA PROP> 21.69814 -994.43337 247.97925 2.54793 598.91526 DYNA INTERN> 90.27153 103.90138 0.00000 42.28536 33.56873 DYNA EXTERN> -175.63635 -1181.26612 0.00000 -150.77325 0.00000 DYNA PRESS> 0.00000 -399.27684 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 -998.14086 256.87251 -1255.01337 311.10500 DYNA PROP> 19.69495 -994.96879 262.93383 3.17207 274.04922 DYNA INTERN> 75.41429 101.68894 0.00000 34.75135 38.67302 DYNA EXTERN> -178.85548 -1176.98018 0.00000 -149.70532 0.00000 DYNA PRESS> 0.00000 -182.69948 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 -997.46185 243.09436 -1240.55621 294.41792 DYNA PROP> 20.26563 -995.21668 249.76328 2.24517 157.91163 DYNA INTERN> 75.07539 124.55910 0.00000 42.68713 32.02274 DYNA EXTERN> -180.24664 -1184.79381 0.00000 -149.86012 0.00000 DYNA PRESS> 0.00000 -105.27442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46185 243.09436 -1240.55621 294.41792 DYNA PROP> 20.26563 -996.37589 249.76328 1.08596 157.91163 DYNA INTERN> 75.07539 124.55910 0.00000 42.68713 32.02274 DYNA EXTERN> -180.24664 -1184.79381 0.00000 -149.86012 0.00000 DYNA PRESS> 0.00000 -105.27442 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 -997.15713 242.92124 -1240.07838 294.20826 DYNA PROP> 20.28650 -995.14790 249.38949 2.00923 340.88804 DYNA INTERN> 68.35239 118.52618 0.00000 47.16233 40.20476 DYNA EXTERN> -193.21873 -1173.55063 0.00000 -147.55466 0.00000 DYNA PRESS> 0.00000 -227.25869 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 -997.22663 247.68307 -1244.90970 299.97542 DYNA PROP> 20.57439 -995.14680 254.28316 2.07984 101.93796 DYNA INTERN> 75.53283 109.96983 0.00000 42.22242 40.41356 DYNA EXTERN> -185.67489 -1181.85612 0.00000 -145.51732 0.00000 DYNA PRESS> 0.00000 -67.95864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.22663 247.68307 -1244.90970 299.97542 DYNA PROP> 20.57439 -994.41177 254.28316 2.81486 101.93796 DYNA INTERN> 75.53283 109.96983 0.00000 42.22242 40.41356 DYNA EXTERN> -185.67489 -1181.85612 0.00000 -145.51732 0.00000 DYNA PRESS> 0.00000 -67.95864 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 -997.81880 255.51568 -1253.33448 309.46171 DYNA PROP> 19.60672 -994.99114 261.69893 2.82766 70.43609 DYNA INTERN> 68.52890 101.74787 0.00000 40.70021 37.14177 DYNA EXTERN> -172.26381 -1186.21773 0.00000 -142.97169 0.00000 DYNA PRESS> 0.00000 -46.95739 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 -996.99386 249.15433 -1246.14819 301.75732 DYNA PROP> 21.30349 -995.09166 256.27972 1.90220 132.71591 DYNA INTERN> 79.52440 109.96825 0.00000 38.20292 41.52163 DYNA EXTERN> -185.97188 -1185.13442 0.00000 -144.25909 0.00000 DYNA PRESS> 0.00000 -88.47727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99386 249.15433 -1246.14819 301.75732 DYNA PROP> 21.30349 -991.97179 256.27972 5.02206 132.71591 DYNA INTERN> 79.52440 109.96825 0.00000 38.20292 41.52163 DYNA EXTERN> -185.97188 -1185.13442 0.00000 -144.25909 0.00000 DYNA PRESS> 0.00000 -88.47727 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 -998.32918 254.24903 -1252.57821 307.92763 DYNA PROP> 19.78982 -995.02263 260.28645 3.30655 3.43753 DYNA INTERN> 72.52584 94.43701 0.00000 42.62243 38.47095 DYNA EXTERN> -176.81682 -1177.04900 0.00000 -146.76861 0.00000 DYNA PRESS> 0.00000 -2.29169 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 -997.05216 242.26265 -1239.31481 293.41061 DYNA PROP> 21.75901 -995.15777 249.62597 1.89439 763.60596 DYNA INTERN> 82.70868 104.20466 0.00000 44.50258 33.59073 DYNA EXTERN> -177.23207 -1178.07834 0.00000 -149.01103 0.00000 DYNA PRESS> 0.00000 -509.07064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.36240 243.89992 -1241.26232 295.39356 AVER PROP> 20.78066 -995.09880 250.69177 2.26360 241.77579 AVER INTERN> 76.56905 111.89773 0.00000 40.50035 37.21753 AVER EXTERN> -177.81396 -1181.29271 0.00000 -148.34031 0.00000 AVER PRESS> 0.00000 -161.18386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 234.00000 0.36692 8.55983 8.78876 10.36703 FLUC PROP> 0.68204 0.07512 8.36133 0.40247 264.08970 FLUC INTERN> 6.21697 6.65367 0.00000 4.31341 4.14473 FLUC EXTERN> 6.97734 5.17412 0.00000 3.14946 0.00000 FLUC PRESS> 0.00000 176.05980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.71273247E-05 -4.71273247E-05 E AT STEP 0 : -995.07521 -995.07521 CORR. COEFFICIENT : -0.18109305 -0.18109305 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.05216 242.26265 -1239.31481 293.41061 DYNA PROP> 21.75901 -993.05135 249.62597 4.00081 763.60596 DYNA INTERN> 82.70868 104.20466 0.00000 44.50258 33.59073 DYNA EXTERN> -177.23207 -1178.07834 0.00000 -149.01103 0.00000 DYNA PRESS> 0.00000 -509.07064 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 -998.17028 261.44636 -1259.61664 316.64451 DYNA PROP> 20.15975 -994.94035 267.63316 3.22993 257.78288 DYNA INTERN> 69.85355 111.49876 0.00000 42.18930 37.85492 DYNA EXTERN> -184.33032 -1188.17037 0.00000 -148.51248 0.00000 DYNA PRESS> 0.00000 -171.85526 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 -996.78055 247.81674 -1244.59729 300.13733 DYNA PROP> 22.04633 -995.12245 255.58839 1.65809 361.86760 DYNA INTERN> 86.03145 112.30104 0.00000 29.59405 39.30872 DYNA EXTERN> -173.95913 -1185.84634 0.00000 -152.02707 0.00000 DYNA PRESS> 0.00000 -241.24507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.78055 247.81674 -1244.59729 300.13733 DYNA PROP> 22.04633 -994.65291 255.58839 2.12763 361.86760 DYNA INTERN> 86.03145 112.30104 0.00000 29.59405 39.30872 DYNA EXTERN> -173.95913 -1185.84634 0.00000 -152.02707 0.00000 DYNA PRESS> 0.00000 -241.24507 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 -996.91932 228.98342 -1225.90274 277.32779 DYNA PROP> 22.59469 -995.08254 236.87819 1.83679 553.77825 DYNA INTERN> 91.73013 109.82097 0.00000 39.46996 38.40313 DYNA EXTERN> -165.34636 -1188.49872 0.00000 -151.48185 0.00000 DYNA PRESS> 0.00000 -369.18550 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 -996.94564 239.64826 -1236.59390 290.24426 DYNA PROP> 22.39027 -995.09434 247.50285 1.85130 170.16798 DYNA INTERN> 90.29835 112.68222 0.00000 32.61705 33.43237 DYNA EXTERN> -181.56427 -1172.63160 0.00000 -151.42803 0.00000 DYNA PRESS> 0.00000 -113.44532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.94564 239.64826 -1236.59390 290.24426 DYNA PROP> 22.39027 -993.16738 247.50285 3.77825 170.16798 DYNA INTERN> 90.29835 112.68222 0.00000 32.61705 33.43237 DYNA EXTERN> -181.56427 -1172.63160 0.00000 -151.42803 0.00000 DYNA PRESS> 0.00000 -113.44532 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 -998.30514 257.54771 -1255.85284 311.92275 DYNA PROP> 20.49246 -995.07781 264.15572 3.22733 399.39590 DYNA INTERN> 74.18941 104.34211 0.00000 34.11441 40.90870 DYNA EXTERN> -178.25239 -1182.16373 0.00000 -148.99136 0.00000 DYNA PRESS> 0.00000 -266.26393 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 -997.49671 234.73172 -1232.22843 284.28971 DYNA PROP> 20.91849 -995.18485 241.95450 2.31187 195.19135 DYNA INTERN> 76.50505 118.13489 0.00000 45.17419 44.70280 DYNA EXTERN> -182.42285 -1186.01804 0.00000 -148.30447 0.00000 DYNA PRESS> 0.00000 -130.12757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.49671 234.73172 -1232.22843 284.28971 DYNA PROP> 20.91849 -995.09856 241.95450 2.39815 195.19135 DYNA INTERN> 76.50505 118.13489 0.00000 45.17419 44.70280 DYNA EXTERN> -182.42285 -1186.01804 0.00000 -148.30447 0.00000 DYNA PRESS> 0.00000 -130.12757 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 -997.91804 257.17482 -1255.09286 311.47113 DYNA PROP> 20.88981 -995.13309 263.97592 2.78495 -28.67030 DYNA INTERN> 74.49237 117.18821 0.00000 38.63305 32.51590 DYNA EXTERN> -180.08860 -1190.27254 0.00000 -147.56124 0.00000 DYNA PRESS> 0.00000 19.11353 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 -997.80029 256.83332 -1254.63361 311.05754 DYNA PROP> 20.60563 -995.04809 263.61583 2.75220 88.82234 DYNA INTERN> 79.76357 99.31412 0.00000 46.84921 32.65634 DYNA EXTERN> -178.20673 -1187.46194 0.00000 -147.54819 0.00000 DYNA PRESS> 0.00000 -59.21489 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> 117800 235.60000 -997.80029 256.83332 -1254.63361 311.05754 DYNA PROP> 20.60563 -993.84501 263.61583 3.95528 88.82234 DYNA INTERN> 79.76357 99.31412 0.00000 46.84921 32.65634 DYNA EXTERN> -178.20673 -1187.46194 0.00000 -147.54819 0.00000 DYNA PRESS> 0.00000 -59.21489 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 -997.62121 251.36122 -1248.98242 304.43013 DYNA PROP> 20.96623 -994.98521 258.20327 2.63600 360.66684 DYNA INTERN> 80.44605 109.63766 0.00000 41.00840 39.00462 DYNA EXTERN> -191.46484 -1179.13201 0.00000 -148.48229 0.00000 DYNA PRESS> 0.00000 -240.44456 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 -997.67088 242.05531 -1239.72620 293.15951 DYNA PROP> 21.24115 -995.15153 249.07500 2.51935 390.04511 DYNA INTERN> 74.63640 116.81315 0.00000 42.93024 32.56207 DYNA EXTERN> -178.14683 -1178.03234 0.00000 -150.48889 0.00000 DYNA PRESS> 0.00000 -260.03008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.49023 244.96606 -1242.45629 296.68478 AVER PROP> 21.47875 -995.10186 252.13111 2.38837 267.68410 AVER INTERN> 82.35635 110.51167 0.00000 40.27814 35.55876 AVER EXTERN> -177.99338 -1183.58054 0.00000 -149.58730 0.00000 AVER PRESS> 0.00000 -178.45607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 236.00000 0.37435 8.05162 8.28357 9.75153 FLUC PROP> 0.64413 0.07066 7.82194 0.40231 272.95826 FLUC INTERN> 6.16017 6.72743 0.00000 3.94942 4.07173 FLUC EXTERN> 6.70422 6.92407 0.00000 1.77959 0.00000 FLUC PRESS> 0.00000 181.97218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.56450996E-05 -2.56450996E-05 E AT STEP 0 : -995.08903 -995.08903 CORR. COEFFICIENT : -0.10477313 -0.10477313 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67088 242.05531 -1239.72620 293.15951 DYNA PROP> 21.24115 -994.69284 249.07500 2.97804 390.04511 DYNA INTERN> 74.63640 116.81315 0.00000 42.93024 32.56207 DYNA EXTERN> -178.14683 -1178.03234 0.00000 -150.48889 0.00000 DYNA PRESS> 0.00000 -260.03008 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 -997.47227 247.32276 -1244.79503 299.53904 DYNA PROP> 21.88846 -995.15010 254.54526 2.32217 241.90089 DYNA INTERN> 77.95023 101.75815 0.00000 44.53457 38.49345 DYNA EXTERN> -175.70200 -1184.15856 0.00000 -147.67087 0.00000 DYNA PRESS> 0.00000 -161.26726 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 -997.52491 239.86347 -1237.38839 290.50491 DYNA PROP> 21.39032 -995.26379 246.90419 2.26112 188.19425 DYNA INTERN> 79.19412 114.65918 0.00000 48.17683 41.51808 DYNA EXTERN> -177.32044 -1193.92879 0.00000 -149.68737 0.00000 DYNA PRESS> 0.00000 -125.46283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.52491 239.86347 -1237.38839 290.50491 DYNA PROP> 21.39032 -996.01344 246.90419 1.51148 188.19425 DYNA INTERN> 79.19412 114.65918 0.00000 48.17683 41.51808 DYNA EXTERN> -177.32044 -1193.92879 0.00000 -149.68737 0.00000 DYNA PRESS> 0.00000 -125.46283 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 -998.05548 246.50913 -1244.56461 298.55364 DYNA PROP> 20.28889 -995.20845 252.87405 2.84703 -332.55777 DYNA INTERN> 73.91069 104.76987 0.00000 33.19506 37.99718 DYNA EXTERN> -163.55368 -1177.26087 0.00000 -153.62286 0.00000 DYNA PRESS> 0.00000 221.70518 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 -997.44997 239.07454 -1236.52450 289.54941 DYNA PROP> 21.17160 -995.27610 246.15404 2.17387 100.05387 DYNA INTERN> 77.42852 119.63994 0.00000 37.65472 34.96981 DYNA EXTERN> -176.59740 -1172.06436 0.00000 -157.55573 0.00000 DYNA PRESS> 0.00000 -66.70258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.44997 239.07454 -1236.52450 289.54941 DYNA PROP> 21.17160 -996.06881 246.15404 1.38116 100.05387 DYNA INTERN> 77.42852 119.63994 0.00000 37.65472 34.96981 DYNA EXTERN> -176.59740 -1172.06436 0.00000 -157.55573 0.00000 DYNA PRESS> 0.00000 -66.70258 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 -998.16860 268.18063 -1266.34923 324.80056 DYNA PROP> 20.04653 -995.11617 274.44067 3.05243 92.29459 DYNA INTERN> 64.81264 102.81242 0.00000 38.64146 43.91257 DYNA EXTERN> -188.97147 -1171.82881 0.00000 -155.72804 0.00000 DYNA PRESS> 0.00000 -61.52973 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 -997.04837 237.52472 -1234.57309 287.67239 DYNA PROP> 21.69382 -995.08444 244.57735 1.96392 -41.37533 DYNA INTERN> 75.78990 110.41062 0.00000 37.76683 41.40956 DYNA EXTERN> -163.72746 -1188.36215 0.00000 -147.86039 0.00000 DYNA PRESS> 0.00000 27.58356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.04837 237.52472 -1234.57309 287.67239 DYNA PROP> 21.69382 -997.37675 244.57735 -0.32838 -41.37533 DYNA INTERN> 75.78990 110.41062 0.00000 37.76683 41.40956 DYNA EXTERN> -163.72746 -1188.36215 0.00000 -147.86039 0.00000 DYNA PRESS> 0.00000 27.58356 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 -997.34376 251.15507 -1248.49884 304.18046 DYNA PROP> 20.58548 -994.92733 257.96545 2.41643 603.13023 DYNA INTERN> 85.10434 100.20470 0.00000 43.95723 38.33205 DYNA EXTERN> -179.93012 -1185.15072 0.00000 -151.01631 0.00000 DYNA PRESS> 0.00000 -402.08682 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 -997.40144 255.45362 -1252.85506 309.38655 DYNA PROP> 20.51347 -995.03229 262.41916 2.36915 428.16855 DYNA INTERN> 77.56459 114.29514 0.00000 41.64457 30.89162 DYNA EXTERN> -177.19680 -1189.77748 0.00000 -150.27671 0.00000 DYNA PRESS> 0.00000 -285.44570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40144 255.45362 -1252.85506 309.38655 DYNA PROP> 20.51347 -996.38389 262.41916 1.01755 428.16855 DYNA INTERN> 77.56459 114.29514 0.00000 41.64457 30.89162 DYNA EXTERN> -177.19680 -1189.77748 0.00000 -150.27671 0.00000 DYNA PRESS> 0.00000 -285.44570 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 -996.92514 222.27082 -1219.19596 269.19799 DYNA PROP> 21.61597 -994.96151 229.62676 1.96363 551.84313 DYNA INTERN> 76.53012 114.75895 0.00000 50.24567 44.31751 DYNA EXTERN> -174.19105 -1183.46047 0.00000 -147.39668 0.00000 DYNA PRESS> 0.00000 -367.89542 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 -998.03270 263.75953 -1261.79223 319.44604 DYNA PROP> 20.07364 -995.10301 270.32930 2.92969 -107.42025 DYNA INTERN> 63.35829 99.54952 0.00000 32.73711 37.25243 DYNA EXTERN> -160.36111 -1182.79013 0.00000 -151.53834 0.00000 DYNA PRESS> 0.00000 71.61350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.44667 244.50051 -1241.94717 296.12094 AVER PROP> 21.20283 -995.11572 251.49202 2.33095 240.86567 AVER INTERN> 80.68838 107.87122 0.00000 39.77913 37.37855 AVER EXTERN> -173.55078 -1182.87310 0.00000 -151.24058 0.00000 AVER PRESS> 0.00000 -160.57712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 238.00000 0.36789 8.47808 8.70618 10.26802 FLUC PROP> 0.60212 0.12041 8.26053 0.37760 268.38315 FLUC INTERN> 6.30549 7.02055 0.00000 4.64669 4.16062 FLUC EXTERN> 7.87671 7.29689 0.00000 3.28908 0.00000 FLUC PRESS> 0.00000 178.92210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.84455599E-04 2.84455599E-04 E AT STEP 0 : -995.25809 -995.25809 CORR. COEFFICIENT : 0.68194059 0.68194059 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03270 263.75953 -1261.79223 319.44604 DYNA PROP> 20.07364 -994.68706 270.32930 3.34564 -107.42025 DYNA INTERN> 63.35829 99.54952 0.00000 32.73711 37.25243 DYNA EXTERN> -160.36111 -1182.79013 0.00000 -151.53834 0.00000 DYNA PRESS> 0.00000 71.61350 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 -997.30167 246.06282 -1243.36448 298.01310 DYNA PROP> 21.24123 -995.21315 253.32634 2.08852 177.74200 DYNA INTERN> 78.53905 113.36503 0.00000 33.97319 38.43327 DYNA EXTERN> -174.76422 -1180.27465 0.00000 -152.63615 0.00000 DYNA PRESS> 0.00000 -118.49467 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 -997.29027 245.83701 -1243.12727 297.73961 DYNA PROP> 21.56010 -995.22725 253.01957 2.06302 70.81497 DYNA INTERN> 81.98824 102.75320 0.00000 34.90844 33.85237 DYNA EXTERN> -173.82000 -1172.78330 0.00000 -150.02622 0.00000 DYNA PRESS> 0.00000 -47.20998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.29027 245.83701 -1243.12727 297.73961 DYNA PROP> 21.56010 -995.98184 253.01957 1.30843 70.81497 DYNA INTERN> 81.98824 102.75320 0.00000 34.90844 33.85237 DYNA EXTERN> -173.82000 -1172.78330 0.00000 -150.02622 0.00000 DYNA PRESS> 0.00000 -47.20998 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 -997.17179 250.29527 -1247.46706 303.13913 DYNA PROP> 21.14688 -995.07202 257.32884 2.09977 -313.61656 DYNA INTERN> 79.80032 103.91981 0.00000 34.59894 43.00391 DYNA EXTERN> -166.42034 -1199.01359 0.00000 -143.35611 0.00000 DYNA PRESS> 0.00000 209.07770 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 -997.95808 263.04700 -1261.00509 318.58309 DYNA PROP> 20.27309 -995.04870 269.34664 2.90939 -7.73114 DYNA INTERN> 72.15960 111.04968 0.00000 34.15035 35.45710 DYNA EXTERN> -185.78780 -1180.02164 0.00000 -148.01237 0.00000 DYNA PRESS> 0.00000 5.15409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95808 263.04700 -1261.00509 318.58309 DYNA PROP> 20.27309 -993.63163 269.34664 4.32645 -7.73114 DYNA INTERN> 72.15960 111.04968 0.00000 34.15035 35.45710 DYNA EXTERN> -185.78780 -1180.02164 0.00000 -148.01237 0.00000 DYNA PRESS> 0.00000 5.15409 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 -997.53263 238.26783 -1235.80046 288.57238 DYNA PROP> 21.50107 -995.28479 245.23742 2.24784 552.06670 DYNA INTERN> 85.59378 95.50318 0.00000 41.83646 39.23472 DYNA EXTERN> -170.57926 -1173.76526 0.00000 -153.62407 0.00000 DYNA PRESS> 0.00000 -368.04447 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 -997.26769 231.05967 -1228.32736 279.84239 DYNA PROP> 21.59222 -995.23993 238.24653 2.02777 288.86959 DYNA INTERN> 86.35720 110.18312 0.00000 33.78713 37.35829 DYNA EXTERN> -156.17707 -1187.34421 0.00000 -152.49181 0.00000 DYNA PRESS> 0.00000 -192.57972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26769 231.05967 -1228.32736 279.84239 DYNA PROP> 21.59222 -994.93616 238.24653 2.33153 288.86959 DYNA INTERN> 86.35720 110.18312 0.00000 33.78713 37.35829 DYNA EXTERN> -156.17707 -1187.34421 0.00000 -152.49181 0.00000 DYNA PRESS> 0.00000 -192.57972 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 -997.03002 250.48178 -1247.51180 303.36502 DYNA PROP> 22.08691 -995.11973 258.00204 1.91029 374.32276 DYNA INTERN> 85.06576 110.87176 0.00000 33.15726 29.40926 DYNA EXTERN> -177.60396 -1179.66517 0.00000 -148.74671 0.00000 DYNA PRESS> 0.00000 -249.54851 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 -997.28239 234.93607 -1232.21846 284.53721 DYNA PROP> 21.54430 -995.02092 241.97976 2.26147 612.93226 DYNA INTERN> 89.43937 125.00115 0.00000 33.42732 41.61424 DYNA EXTERN> -183.00911 -1189.01564 0.00000 -149.67578 0.00000 DYNA PRESS> 0.00000 -408.62151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.28239 234.93607 -1232.21846 284.53721 DYNA PROP> 21.54430 -994.71511 241.97976 2.56728 612.93226 DYNA INTERN> 89.43937 125.00115 0.00000 33.42732 41.61424 DYNA EXTERN> -183.00911 -1189.01564 0.00000 -149.67578 0.00000 DYNA PRESS> 0.00000 -408.62151 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 -997.15050 251.47214 -1248.62264 304.56447 DYNA PROP> 21.57797 -995.14687 258.55808 2.00363 -37.10009 DYNA INTERN> 81.48814 103.62058 0.00000 33.86931 43.94127 DYNA EXTERN> -165.42734 -1197.06423 0.00000 -149.05038 0.00000 DYNA PRESS> 0.00000 24.73339 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 -997.16137 238.05590 -1235.21727 288.31571 DYNA PROP> 21.31910 -995.02960 244.95291 2.13177 -227.63368 DYNA INTERN> 85.05270 106.16434 0.00000 46.87444 40.79158 DYNA EXTERN> -180.28702 -1184.45949 0.00000 -149.35381 0.00000 DYNA PRESS> 0.00000 151.75579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.43559 245.24944 -1242.68503 297.02799 AVER PROP> 21.08434 -995.12157 252.19267 2.31402 256.30656 AVER INTERN> 80.01043 108.68884 0.00000 37.59613 38.28476 AVER EXTERN> -174.49627 -1183.06280 0.00000 -149.70612 0.00000 AVER PRESS> 0.00000 -170.87104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 240.00000 0.34128 8.86372 9.06496 10.73508 FLUC PROP> 0.58271 0.07637 8.65771 0.36183 285.51257 FLUC INTERN> 6.36454 7.12805 0.00000 3.65494 4.41899 FLUC EXTERN> 7.51365 7.82250 0.00000 2.98868 0.00000 FLUC PRESS> 0.00000 190.34171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15572790E-04 1.15572790E-04 E AT STEP 0 : -995.17941 -995.17941 CORR. COEFFICIENT : 0.43685064 0.43685064 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16137 238.05590 -1235.21727 288.31571 DYNA PROP> 21.31910 -993.66163 244.95291 3.49974 -227.63368 DYNA INTERN> 85.05270 106.16434 0.00000 46.87444 40.79158 DYNA EXTERN> -180.28702 -1184.45949 0.00000 -149.35381 0.00000 DYNA PRESS> 0.00000 151.75579 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 -997.48275 235.04107 -1232.52382 284.66437 DYNA PROP> 20.80202 -995.03061 241.68492 2.45214 177.47305 DYNA INTERN> 81.13548 109.73519 0.00000 43.36040 41.66494 DYNA EXTERN> -180.91244 -1178.02838 0.00000 -149.47902 0.00000 DYNA PRESS> 0.00000 -118.31537 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 -997.11970 235.96667 -1233.08637 285.78539 DYNA PROP> 21.93490 -995.19704 243.24302 1.92266 785.54675 DYNA INTERN> 83.50549 109.34844 0.00000 41.10523 37.65391 DYNA EXTERN> -174.47457 -1177.48687 0.00000 -152.73802 0.00000 DYNA PRESS> 0.00000 -523.69783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.11970 235.96667 -1233.08637 285.78539 DYNA PROP> 21.93490 -996.80291 243.24302 0.31679 785.54675 DYNA INTERN> 83.50549 109.34844 0.00000 41.10523 37.65391 DYNA EXTERN> -174.47457 -1177.48687 0.00000 -152.73802 0.00000 DYNA PRESS> 0.00000 -523.69783 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 -997.06416 247.63743 -1244.70159 299.92015 DYNA PROP> 22.01436 -995.13756 255.05447 1.92660 140.90165 DYNA INTERN> 83.95624 121.47200 0.00000 35.36084 25.98739 DYNA EXTERN> -168.09011 -1191.10209 0.00000 -152.28586 0.00000 DYNA PRESS> 0.00000 -93.93444 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 -997.07216 255.62066 -1252.69282 309.58886 DYNA PROP> 21.72432 -995.20991 262.96899 1.86225 138.95493 DYNA INTERN> 78.35828 103.09441 0.00000 38.59515 35.25891 DYNA EXTERN> -180.58547 -1173.14264 0.00000 -154.27146 0.00000 DYNA PRESS> 0.00000 -92.63662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.07216 255.62066 -1252.69282 309.58886 DYNA PROP> 21.72432 -993.85061 262.96899 3.22155 138.95493 DYNA INTERN> 78.35828 103.09441 0.00000 38.59515 35.25891 DYNA EXTERN> -180.58547 -1173.14264 0.00000 -154.27146 0.00000 DYNA PRESS> 0.00000 -92.63662 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 -998.00160 244.56843 -1242.57002 296.20320 DYNA PROP> 20.41919 -995.01761 250.71780 2.98398 -189.93569 DYNA INTERN> 81.72736 94.59482 0.00000 46.75981 34.04387 DYNA EXTERN> -169.73509 -1177.76073 0.00000 -152.20007 0.00000 DYNA PRESS> 0.00000 126.62379 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 -997.32929 249.68273 -1247.01202 302.39726 DYNA PROP> 21.64131 -995.17513 256.46935 2.15416 -206.84995 DYNA INTERN> 77.68421 98.51252 0.00000 37.70109 38.86216 DYNA EXTERN> -161.02357 -1183.68065 0.00000 -155.06779 0.00000 DYNA PRESS> 0.00000 137.89997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.32929 249.68273 -1247.01202 302.39726 DYNA PROP> 21.64131 -995.77111 256.46935 1.55818 -206.84995 DYNA INTERN> 77.68421 98.51252 0.00000 37.70109 38.86216 DYNA EXTERN> -161.02357 -1183.68065 0.00000 -155.06779 0.00000 DYNA PRESS> 0.00000 137.89997 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 -996.75357 234.91793 -1231.67149 284.51523 DYNA PROP> 22.01419 -995.24435 242.25304 1.50922 529.15998 DYNA INTERN> 79.65254 114.63477 0.00000 40.21139 33.06612 DYNA EXTERN> -169.54241 -1174.65387 0.00000 -155.04004 0.00000 DYNA PRESS> 0.00000 -352.77332 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 -998.03776 262.67557 -1260.71332 318.13324 DYNA PROP> 20.29550 -995.07441 268.88634 2.96335 740.98741 DYNA INTERN> 75.15606 111.88958 0.00000 42.97053 31.24385 DYNA EXTERN> -189.92851 -1177.99572 0.00000 -154.04911 0.00000 DYNA PRESS> 0.00000 -493.99161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03776 262.67557 -1260.71332 318.13324 DYNA PROP> 20.29550 -995.44792 268.88634 2.58983 740.98741 DYNA INTERN> 75.15606 111.88958 0.00000 42.97053 31.24385 DYNA EXTERN> -189.92851 -1177.99572 0.00000 -154.04911 0.00000 DYNA PRESS> 0.00000 -493.99161 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 -997.07318 247.56793 -1244.64111 299.83598 DYNA PROP> 21.16560 -994.90172 254.51772 2.17146 237.23126 DYNA INTERN> 76.66772 116.18872 0.00000 40.82547 33.45319 DYNA EXTERN> -171.30309 -1192.37153 0.00000 -148.10158 0.00000 DYNA PRESS> 0.00000 -158.15417 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 -997.34909 240.18360 -1237.53269 290.89263 DYNA PROP> 20.05673 -994.87067 246.51996 2.47841 -314.98457 DYNA INTERN> 69.21728 115.73856 0.00000 47.59884 32.68455 DYNA EXTERN> -177.06599 -1180.52540 0.00000 -145.18054 0.00000 DYNA PRESS> 0.00000 209.98972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.36984 245.28154 -1242.65138 297.06688 AVER PROP> 21.04392 -995.09242 252.11365 2.27742 261.79852 AVER INTERN> 78.95103 110.67761 0.00000 41.16533 35.35138 AVER EXTERN> -174.64479 -1181.80176 0.00000 -152.35018 0.00000 AVER PRESS> 0.00000 -174.53235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 242.00000 0.36995 8.17313 8.40537 9.89869 FLUC PROP> 0.62941 0.09400 7.98839 0.38916 335.10007 FLUC INTERN> 6.21694 7.69451 0.00000 4.07184 4.15146 FLUC EXTERN> 7.63265 6.38397 0.00000 2.57755 0.00000 FLUC PRESS> 0.00000 223.40005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36984642E-04 1.36984642E-04 E AT STEP 0 : -995.16098 -995.16098 CORR. COEFFICIENT : 0.42067582 0.42067582 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.34909 240.18360 -1237.53269 290.89263 DYNA PROP> 20.05673 -994.63346 246.51996 2.71563 -314.98457 DYNA INTERN> 69.21728 115.73856 0.00000 47.59884 32.68455 DYNA EXTERN> -177.06599 -1180.52540 0.00000 -145.18054 0.00000 DYNA PRESS> 0.00000 209.98972 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 -997.65863 245.36055 -1243.01918 297.16256 DYNA PROP> 20.12497 -995.04505 251.58395 2.61359 142.23895 DYNA INTERN> 76.41129 96.85238 0.00000 53.61102 37.18916 DYNA EXTERN> -172.49383 -1190.02919 0.00000 -144.56001 0.00000 DYNA PRESS> 0.00000 -94.82597 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 -997.08190 244.80441 -1241.88631 296.48901 DYNA PROP> 20.65689 -995.18273 251.76995 1.89917 -238.46026 DYNA INTERN> 82.32170 115.64983 0.00000 42.15136 27.80728 DYNA EXTERN> -174.09764 -1187.28830 0.00000 -148.43053 0.00000 DYNA PRESS> 0.00000 158.97351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08190 244.80441 -1241.88631 296.48901 DYNA PROP> 20.65689 -996.35680 251.76995 0.72510 -238.46026 DYNA INTERN> 82.32170 115.64983 0.00000 42.15136 27.80728 DYNA EXTERN> -174.09764 -1187.28830 0.00000 -148.43053 0.00000 DYNA PRESS> 0.00000 158.97351 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 -997.12712 238.20487 -1235.33198 288.49613 DYNA PROP> 20.98530 -995.20510 245.27350 1.92202 271.29790 DYNA INTERN> 79.64808 114.00670 0.00000 42.04317 34.04100 DYNA EXTERN> -180.94262 -1173.07345 0.00000 -151.05486 0.00000 DYNA PRESS> 0.00000 -180.86527 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 -997.67885 240.75295 -1238.43180 291.58218 DYNA PROP> 20.25176 -995.11215 247.03101 2.56670 -37.73472 DYNA INTERN> 78.55491 109.40058 0.00000 45.50237 34.30048 DYNA EXTERN> -168.66103 -1185.79828 0.00000 -151.73083 0.00000 DYNA PRESS> 0.00000 25.15648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67885 240.75295 -1238.43180 291.58218 DYNA PROP> 20.25176 -994.38045 247.03101 3.29840 -37.73472 DYNA INTERN> 78.55491 109.40058 0.00000 45.50237 34.30048 DYNA EXTERN> -168.66103 -1185.79828 0.00000 -151.73083 0.00000 DYNA PRESS> 0.00000 25.15648 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 -997.59470 248.59491 -1246.18961 301.07978 DYNA PROP> 20.28703 -994.96277 254.70930 2.63193 448.32881 DYNA INTERN> 77.32582 103.24446 0.00000 38.41008 34.08344 DYNA EXTERN> -174.25240 -1176.63373 0.00000 -148.36729 0.00000 DYNA PRESS> 0.00000 -298.88587 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 -997.82176 254.21982 -1252.04158 307.89226 DYNA PROP> 19.41696 -994.95848 260.07904 2.86328 450.22762 DYNA INTERN> 71.42063 105.20384 0.00000 48.04694 33.02898 DYNA EXTERN> -167.96862 -1193.97365 0.00000 -147.79971 0.00000 DYNA PRESS> 0.00000 -300.15175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82176 254.21982 -1252.04158 307.89226 DYNA PROP> 19.41696 -997.15366 260.07904 0.66810 450.22762 DYNA INTERN> 71.42063 105.20384 0.00000 48.04694 33.02898 DYNA EXTERN> -167.96862 -1193.97365 0.00000 -147.79971 0.00000 DYNA PRESS> 0.00000 -300.15175 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 -997.42347 256.39355 -1253.81702 310.52492 DYNA PROP> 19.55910 -994.80588 262.42721 2.61759 68.16790 DYNA INTERN> 72.84482 101.92295 0.00000 47.96745 33.74906 DYNA EXTERN> -178.40477 -1184.06102 0.00000 -147.83552 0.00000 DYNA PRESS> 0.00000 -45.44526 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 -997.73917 257.68003 -1255.41921 312.08301 DYNA PROP> 19.15683 -995.00019 263.84821 2.73899 343.38848 DYNA INTERN> 71.65447 104.35792 0.00000 40.48300 30.84532 DYNA EXTERN> -174.01096 -1175.59176 0.00000 -153.15721 0.00000 DYNA PRESS> 0.00000 -228.92565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.73917 257.68003 -1255.41921 312.08301 DYNA PROP> 19.15683 -994.96826 263.84821 2.77092 343.38848 DYNA INTERN> 71.65447 104.35792 0.00000 40.48300 30.84532 DYNA EXTERN> -174.01096 -1175.59176 0.00000 -153.15721 0.00000 DYNA PRESS> 0.00000 -228.92565 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 -997.18098 240.42293 -1237.60391 291.18248 DYNA PROP> 20.51475 -995.16966 247.20676 2.01131 307.69276 DYNA INTERN> 74.31135 114.97147 0.00000 42.23250 39.86823 DYNA EXTERN> -171.72782 -1180.54685 0.00000 -156.71280 0.00000 DYNA PRESS> 0.00000 -205.12850 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 -997.37791 244.20702 -1241.58493 295.76549 DYNA PROP> 20.75249 -995.18537 250.96045 2.19255 210.86421 DYNA INTERN> 75.48611 100.81803 0.00000 42.32438 38.67943 DYNA EXTERN> -162.84368 -1180.41513 0.00000 -155.63408 0.00000 DYNA PRESS> 0.00000 -140.57614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.26236 245.34405 -1242.60641 297.14258 AVER PROP> 20.56337 -995.05965 251.95461 2.20271 247.90561 AVER INTERN> 77.18508 110.14513 0.00000 42.54751 36.22734 AVER EXTERN> -175.85269 -1182.78982 0.00000 -150.06897 0.00000 AVER PRESS> 0.00000 -165.27041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 244.00000 0.41342 8.43530 8.68780 10.21621 FLUC PROP> 0.66677 0.10603 8.18322 0.43342 277.36131 FLUC INTERN> 5.94927 6.84804 0.00000 4.76030 3.75327 FLUC EXTERN> 7.25536 7.41593 0.00000 3.49699 0.00000 FLUC PRESS> 0.00000 184.90754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.88944556E-05 5.88944556E-05 E AT STEP 0 : -995.08912 -995.08912 CORR. COEFFICIENT : 0.16034121 0.16034121 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.37791 244.20702 -1241.58493 295.76549 DYNA PROP> 20.75249 -996.55001 250.96045 0.82790 210.86421 DYNA INTERN> 75.48611 100.81803 0.00000 42.32438 38.67943 DYNA EXTERN> -162.84368 -1180.41513 0.00000 -155.63408 0.00000 DYNA PRESS> 0.00000 -140.57614 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 -997.63071 259.82319 -1257.45391 314.67865 DYNA PROP> 19.83468 -994.96136 266.02442 2.66935 411.93569 DYNA INTERN> 67.27423 106.13380 0.00000 44.88264 37.33432 DYNA EXTERN> -182.44699 -1175.74048 0.00000 -154.89143 0.00000 DYNA PRESS> 0.00000 -274.62379 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 -996.96487 243.96585 -1240.93072 295.47341 DYNA PROP> 20.75430 -994.92682 250.60890 2.03805 141.74654 DYNA INTERN> 77.29478 116.52826 0.00000 36.42176 50.21697 DYNA EXTERN> -180.37903 -1190.49203 0.00000 -150.52142 0.00000 DYNA PRESS> 0.00000 -94.49769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.96487 243.96585 -1240.93072 295.47341 DYNA PROP> 20.75430 -994.04749 250.60890 2.91738 141.74654 DYNA INTERN> 77.29478 116.52826 0.00000 36.42176 50.21697 DYNA EXTERN> -180.37903 -1190.49203 0.00000 -150.52142 0.00000 DYNA PRESS> 0.00000 -94.49769 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 -996.92134 255.18130 -1252.10264 309.05673 DYNA PROP> 20.79801 -995.05615 262.31657 1.86518 -134.50267 DYNA INTERN> 67.81765 127.78656 0.00000 35.18595 35.57881 DYNA EXTERN> -159.59711 -1209.67597 0.00000 -149.19853 0.00000 DYNA PRESS> 0.00000 89.66845 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 -997.08051 238.53295 -1235.61347 288.89348 DYNA PROP> 20.47596 -994.95170 245.23373 2.12881 595.66693 DYNA INTERN> 80.14499 116.66275 0.00000 46.16965 38.55252 DYNA EXTERN> -184.68324 -1181.90331 0.00000 -150.55682 0.00000 DYNA PRESS> 0.00000 -397.11129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08051 238.53295 -1235.61347 288.89348 DYNA PROP> 20.47596 -996.50345 245.23373 0.57706 595.66693 DYNA INTERN> 80.14499 116.66275 0.00000 46.16965 38.55252 DYNA EXTERN> -184.68324 -1181.90331 0.00000 -150.55682 0.00000 DYNA PRESS> 0.00000 -397.11129 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 -997.46975 261.27825 -1258.74800 316.44091 DYNA PROP> 19.94601 -994.89905 267.56310 2.57070 417.40130 DYNA INTERN> 71.63327 112.58858 0.00000 40.32863 34.98511 DYNA EXTERN> -188.51671 -1177.79588 0.00000 -151.97100 0.00000 DYNA PRESS> 0.00000 -278.26754 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 -996.83170 234.65697 -1231.48867 284.19918 DYNA PROP> 21.50183 -995.03361 241.64989 1.79809 428.10384 DYNA INTERN> 80.89964 119.02550 0.00000 48.05963 37.11396 DYNA EXTERN> -180.37113 -1181.82782 0.00000 -154.38845 0.00000 DYNA PRESS> 0.00000 -285.40256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.83170 234.65697 -1231.48867 284.19918 DYNA PROP> 21.50183 -997.65910 241.64989 -0.82740 428.10384 DYNA INTERN> 80.89964 119.02550 0.00000 48.05963 37.11396 DYNA EXTERN> -180.37113 -1181.82782 0.00000 -154.38845 0.00000 DYNA PRESS> 0.00000 -285.40256 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 -997.20410 241.02592 -1238.23001 291.91278 DYNA PROP> 20.78106 -994.90388 247.82516 2.30022 -446.10751 DYNA INTERN> 73.54793 112.68983 0.00000 43.99881 34.36254 DYNA EXTERN> -176.14489 -1175.72531 0.00000 -150.95894 0.00000 DYNA PRESS> 0.00000 297.40501 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 -997.13741 241.50733 -1238.64474 292.49583 DYNA PROP> 21.26509 -994.92852 248.53742 2.20889 372.33962 DYNA INTERN> 85.85497 96.11068 0.00000 47.46293 35.79467 DYNA EXTERN> -175.60349 -1178.08962 0.00000 -150.17488 0.00000 DYNA PRESS> 0.00000 -248.22641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.13741 241.50733 -1238.64474 292.49583 DYNA PROP> 21.26509 -996.05711 248.53742 1.08030 372.33962 DYNA INTERN> 85.85497 96.11068 0.00000 47.46293 35.79467 DYNA EXTERN> -175.60349 -1178.08962 0.00000 -150.17488 0.00000 DYNA PRESS> 0.00000 -248.22641 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 -997.94085 263.19212 -1261.13297 318.75884 DYNA PROP> 20.21461 -994.83051 269.42327 3.11033 138.08273 DYNA INTERN> 86.74254 101.88686 0.00000 33.67434 24.96581 DYNA EXTERN> -172.15422 -1189.89933 0.00000 -146.34897 0.00000 DYNA PRESS> 0.00000 -92.05515 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 -996.76274 246.65547 -1243.41820 298.73087 DYNA PROP> 22.60738 -994.86770 254.05570 1.89504 447.17453 DYNA INTERN> 88.42416 108.44932 0.00000 46.03513 32.48339 DYNA EXTERN> -183.24314 -1186.72317 0.00000 -148.84388 0.00000 DYNA PRESS> 0.00000 -298.11635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.19814 245.61371 -1242.81185 297.46918 AVER PROP> 20.89041 -994.95750 252.33416 2.24064 243.08280 AVER INTERN> 78.75621 110.16926 0.00000 42.32184 34.93437 AVER EXTERN> -175.69691 -1182.13199 0.00000 -151.16462 0.00000 AVER PRESS> 0.00000 -162.05520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 246.00000 0.31976 8.15710 8.35101 9.87928 FLUC PROP> 0.59425 0.08050 7.96728 0.34115 260.67825 FLUC INTERN> 6.17808 7.33430 0.00000 4.58274 4.13558 FLUC EXTERN> 7.60641 7.58817 0.00000 2.57624 0.00000 FLUC PRESS> 0.00000 173.78550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84907040E-04 1.84907040E-04 E AT STEP 0 : -995.05004 -995.05004 CORR. COEFFICIENT : 0.66307844 0.66307844 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.76274 246.65547 -1243.41820 298.73087 DYNA PROP> 22.60738 -992.98483 254.05570 3.77791 447.17453 DYNA INTERN> 88.42416 108.44932 0.00000 46.03513 32.48339 DYNA EXTERN> -183.24314 -1186.72317 0.00000 -148.84388 0.00000 DYNA PRESS> 0.00000 -298.11635 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 -996.97850 238.45395 -1235.43245 288.79780 DYNA PROP> 21.75439 -994.93513 245.66730 2.04337 459.44484 DYNA INTERN> 85.75956 112.86891 0.00000 45.37630 48.65880 DYNA EXTERN> -182.64478 -1194.27236 0.00000 -151.17888 0.00000 DYNA PRESS> 0.00000 -306.29656 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 -996.88848 232.60513 -1229.49361 281.71414 DYNA PROP> 22.13769 -995.04046 240.13921 1.84802 286.97809 DYNA INTERN> 87.31600 111.76313 0.00000 43.02337 37.70112 DYNA EXTERN> -178.18216 -1176.12698 0.00000 -154.98809 0.00000 DYNA PRESS> 0.00000 -191.31873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.88848 232.60513 -1229.49361 281.71414 DYNA PROP> 22.13769 -993.59161 240.13921 3.29687 286.97809 DYNA INTERN> 87.31600 111.76313 0.00000 43.02337 37.70112 DYNA EXTERN> -178.18216 -1176.12698 0.00000 -154.98809 0.00000 DYNA PRESS> 0.00000 -191.31873 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 -996.77597 235.37659 -1232.15256 285.07073 DYNA PROP> 22.26322 -995.14673 243.12589 1.62924 -179.38408 DYNA INTERN> 85.71321 114.15400 0.00000 36.52114 43.02331 DYNA EXTERN> -176.64610 -1180.79083 0.00000 -154.12729 0.00000 DYNA PRESS> 0.00000 119.58938 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 -996.92867 234.97235 -1231.90102 284.58114 DYNA PROP> 21.52606 -995.15414 242.22633 1.77453 182.05743 DYNA INTERN> 83.05122 119.06934 0.00000 38.66057 35.86323 DYNA EXTERN> -174.00388 -1180.41361 0.00000 -154.12790 0.00000 DYNA PRESS> 0.00000 -121.37162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123400 246.80000 -996.92867 234.97235 -1231.90102 284.58114 DYNA PROP> 21.52606 -995.50373 242.22633 1.42494 182.05743 DYNA INTERN> 83.05122 119.06934 0.00000 38.66057 35.86323 DYNA EXTERN> -174.00388 -1180.41361 0.00000 -154.12790 0.00000 DYNA PRESS> 0.00000 -121.37162 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 -997.73945 247.41679 -1245.15624 299.65292 DYNA PROP> 19.26285 -994.88439 253.45659 2.85506 314.97358 DYNA INTERN> 67.01044 112.39303 0.00000 47.79910 37.00699 DYNA EXTERN> -177.52548 -1179.42462 0.00000 -152.41571 0.00000 DYNA PRESS> 0.00000 -209.98238 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 -996.98763 240.56444 -1237.55207 291.35387 DYNA PROP> 21.02610 -994.86843 247.31703 2.11920 523.03624 DYNA INTERN> 83.80336 107.07027 0.00000 41.39868 37.97146 DYNA EXTERN> -172.81243 -1184.80125 0.00000 -150.18216 0.00000 DYNA PRESS> 0.00000 -348.69083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98763 240.56444 -1237.55207 291.35387 DYNA PROP> 21.02610 -997.19744 247.31703 -0.20981 523.03624 DYNA INTERN> 83.80336 107.07027 0.00000 41.39868 37.97146 DYNA EXTERN> -172.81243 -1184.80125 0.00000 -150.18216 0.00000 DYNA PRESS> 0.00000 -348.69083 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 -997.95149 253.53488 -1251.48637 307.06271 DYNA PROP> 19.35577 -994.81123 259.30310 3.14026 20.49695 DYNA INTERN> 68.57253 117.34263 0.00000 37.90466 35.05051 DYNA EXTERN> -174.51955 -1187.95096 0.00000 -147.88620 0.00000 DYNA PRESS> 0.00000 -13.66463 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 -996.92465 242.95600 -1239.88065 294.25036 DYNA PROP> 20.85321 -994.87305 249.64198 2.05160 -139.72786 DYNA INTERN> 84.61841 108.67461 0.00000 42.40798 36.49546 DYNA EXTERN> -176.07364 -1185.93390 0.00000 -150.06957 0.00000 DYNA PRESS> 0.00000 93.15191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.92465 242.95600 -1239.88065 294.25036 DYNA PROP> 20.85321 -995.54724 249.64198 1.37740 -139.72786 DYNA INTERN> 84.61841 108.67461 0.00000 42.40798 36.49546 DYNA EXTERN> -176.07364 -1185.93390 0.00000 -150.06957 0.00000 DYNA PRESS> 0.00000 93.15191 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 -997.67050 251.70668 -1249.37718 304.84853 DYNA PROP> 20.16097 -994.98400 257.92668 2.68651 -13.82132 DYNA INTERN> 71.86476 105.02704 0.00000 38.91057 37.39101 DYNA EXTERN> -177.61983 -1170.29613 0.00000 -154.65462 0.00000 DYNA PRESS> 0.00000 9.21421 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 -997.59915 258.52223 -1256.12138 313.10302 DYNA PROP> 20.25603 -995.05897 264.97622 2.54019 394.23577 DYNA INTERN> 71.07467 103.23627 0.00000 36.57669 34.35586 DYNA EXTERN> -171.18686 -1178.20283 0.00000 -151.97518 0.00000 DYNA PRESS> 0.00000 -262.82385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.23663 244.60122 -1241.83785 296.24291 AVER PROP> 20.92760 -994.96881 251.40560 2.26782 262.70066 AVER INTERN> 78.39169 113.05062 0.00000 40.26942 36.42885 AVER EXTERN> -176.27341 -1181.49806 0.00000 -152.20696 0.00000 AVER PRESS> 0.00000 -175.13377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 248.00000 0.39668 8.36828 8.59428 10.13504 FLUC PROP> 0.70249 0.10184 8.11255 0.41162 229.64780 FLUC INTERN> 6.07669 6.74374 0.00000 3.84092 4.25634 FLUC EXTERN> 5.66183 6.55355 0.00000 2.62167 0.00000 FLUC PRESS> 0.00000 153.09854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01741875E-05 3.01741875E-05 E AT STEP 0 : -994.98392 -994.98392 CORR. COEFFICIENT : 8.55307711E-02 8.55307711E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59915 258.52223 -1256.12138 313.10302 DYNA PROP> 20.25603 -996.84325 264.97622 0.75590 394.23577 DYNA INTERN> 71.07467 103.23627 0.00000 36.57669 34.35586 DYNA EXTERN> -171.18686 -1178.20283 0.00000 -151.97518 0.00000 DYNA PRESS> 0.00000 -262.82385 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 -996.88832 236.24458 -1233.13289 286.12197 DYNA PROP> 21.36539 -995.10440 243.40887 1.78391 468.88590 DYNA INTERN> 86.47615 108.24764 0.00000 40.08452 41.05887 DYNA EXTERN> -179.65260 -1175.72950 0.00000 -153.61799 0.00000 DYNA PRESS> 0.00000 -312.59060 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 -996.71119 227.33847 -1224.04966 275.33555 DYNA PROP> 21.49438 -995.07359 234.80251 1.63760 469.44137 DYNA INTERN> 87.17570 113.35426 0.00000 42.76204 31.77922 DYNA EXTERN> -175.17466 -1169.32085 0.00000 -154.62537 0.00000 DYNA PRESS> 0.00000 -312.96092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.71119 227.33847 -1224.04966 275.33555 DYNA PROP> 21.49438 -993.34665 234.80251 3.36454 469.44137 DYNA INTERN> 87.17570 113.35426 0.00000 42.76204 31.77922 DYNA EXTERN> -175.17466 -1169.32085 0.00000 -154.62537 0.00000 DYNA PRESS> 0.00000 -312.96092 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 -996.99889 226.36308 -1223.36198 274.15424 DYNA PROP> 20.90101 -995.02771 233.39555 1.97118 -106.33702 DYNA INTERN> 81.54887 123.90536 0.00000 44.28156 33.85545 DYNA EXTERN> -177.71390 -1176.27121 0.00000 -152.96812 0.00000 DYNA PRESS> 0.00000 70.89135 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 -997.13699 255.95424 -1253.09123 309.99286 DYNA PROP> 20.86823 -994.97122 262.86531 2.16578 -134.47440 DYNA INTERN> 75.70036 111.40609 0.00000 37.08493 36.83445 DYNA EXTERN> -178.29965 -1181.77259 0.00000 -154.04483 0.00000 DYNA PRESS> 0.00000 89.64960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.13699 255.95424 -1253.09123 309.99286 DYNA PROP> 20.86823 -994.24363 262.86531 2.89336 -134.47440 DYNA INTERN> 75.70036 111.40609 0.00000 37.08493 36.83445 DYNA EXTERN> -178.29965 -1181.77259 0.00000 -154.04483 0.00000 DYNA PRESS> 0.00000 89.64960 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 -997.32542 255.10615 -1252.43156 308.96571 DYNA PROP> 21.02727 -994.88351 262.00170 2.44190 371.34277 DYNA INTERN> 76.25400 111.33312 0.00000 39.34736 35.13014 DYNA EXTERN> -180.63144 -1181.03538 0.00000 -152.82938 0.00000 DYNA PRESS> 0.00000 -247.56185 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 -997.33545 235.02156 -1232.35701 284.64075 DYNA PROP> 20.23570 -994.75883 241.77736 2.57661 -60.33445 DYNA INTERN> 80.74376 117.60319 0.00000 40.14880 27.04516 DYNA EXTERN> -175.25039 -1176.54309 0.00000 -146.10445 0.00000 DYNA PRESS> 0.00000 40.22296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.33545 235.02156 -1232.35701 284.64075 DYNA PROP> 20.23570 -995.09611 241.77736 2.23933 -60.33445 DYNA INTERN> 80.74376 117.60319 0.00000 40.14880 27.04516 DYNA EXTERN> -175.25039 -1176.54309 0.00000 -146.10445 0.00000 DYNA PRESS> 0.00000 40.22296 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 -996.41514 238.76097 -1235.17611 289.16964 DYNA PROP> 22.58503 -995.01033 246.59343 1.40481 -68.37595 DYNA INTERN> 83.64483 109.91462 0.00000 47.98006 35.50205 DYNA EXTERN> -180.73031 -1188.49712 0.00000 -142.99024 0.00000 DYNA PRESS> 0.00000 45.58397 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 -997.31477 249.47901 -1246.79378 302.15054 DYNA PROP> 20.60861 -994.97806 256.32614 2.33671 -40.49089 DYNA INTERN> 82.38769 112.01967 0.00000 37.69500 38.77794 DYNA EXTERN> -178.99450 -1195.82259 0.00000 -142.85699 0.00000 DYNA PRESS> 0.00000 26.99392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31477 249.47901 -1246.79378 302.15054 DYNA PROP> 20.60861 -994.01713 256.32614 3.29764 -40.49089 DYNA INTERN> 82.38769 112.01967 0.00000 37.69500 38.77794 DYNA EXTERN> -178.99450 -1195.82259 0.00000 -142.85699 0.00000 DYNA PRESS> 0.00000 26.99392 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 -997.23898 229.38115 -1226.62013 277.80949 DYNA PROP> 21.52372 -994.99810 236.36527 2.24088 404.87647 DYNA INTERN> 89.96291 124.65656 0.00000 42.25331 30.17626 DYNA EXTERN> -185.34578 -1184.90022 0.00000 -143.42317 0.00000 DYNA PRESS> 0.00000 -269.91765 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 -997.34173 252.97365 -1250.31538 306.38299 DYNA PROP> 21.20418 -994.96675 259.72517 2.37498 239.85382 DYNA INTERN> 74.27847 107.07020 0.00000 41.54145 39.30403 DYNA EXTERN> -178.72469 -1192.56095 0.00000 -141.22389 0.00000 DYNA PRESS> 0.00000 -159.90255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.26197 244.41349 -1241.67546 296.01555 AVER PROP> 20.93189 -994.96651 251.29862 2.29547 244.63349 AVER INTERN> 79.00103 111.46269 0.00000 39.15149 35.95106 AVER EXTERN> -175.48001 -1182.52085 0.00000 -149.24088 0.00000 AVER PRESS> 0.00000 -163.08899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 250.00000 0.41441 8.45727 8.73489 10.24283 FLUC PROP> 0.68923 0.10087 8.20446 0.44578 265.34100 FLUC INTERN> 6.24131 7.29087 0.00000 4.30018 3.78162 FLUC EXTERN> 7.05831 8.30950 0.00000 4.69089 0.00000 FLUC PRESS> 0.00000 176.89400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.38376468E-05 9.38376468E-05 E AT STEP 0 : -995.01347 -995.01347 CORR. COEFFICIENT : 0.26855426 0.26855426 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.34173 252.97365 -1250.31538 306.38299 DYNA PROP> 21.20418 -994.66702 259.72517 2.67471 239.85382 DYNA INTERN> 74.27847 107.07020 0.00000 41.54145 39.30403 DYNA EXTERN> -178.72469 -1192.56095 0.00000 -141.22389 0.00000 DYNA PRESS> 0.00000 -159.90255 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 -997.30281 249.04646 -1246.34927 301.62666 DYNA PROP> 21.22994 -995.02059 255.94390 2.28222 500.49704 DYNA INTERN> 89.16199 101.86511 0.00000 40.55611 34.27009 DYNA EXTERN> -187.19000 -1177.05057 0.00000 -147.96201 0.00000 DYNA PRESS> 0.00000 -333.66469 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 -997.08184 251.15237 -1248.23421 304.17719 DYNA PROP> 21.00225 -995.12242 258.24199 1.95943 185.05761 DYNA INTERN> 69.98408 114.12525 0.00000 29.15973 36.90360 DYNA EXTERN> -171.59462 -1175.42602 0.00000 -151.38624 0.00000 DYNA PRESS> 0.00000 -123.37174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125200 250.40000 -997.08184 251.15237 -1248.23421 304.17719 DYNA PROP> 21.00225 -994.57593 258.24199 2.50591 185.05761 DYNA INTERN> 69.98408 114.12525 0.00000 29.15973 36.90360 DYNA EXTERN> -171.59462 -1175.42602 0.00000 -151.38624 0.00000 DYNA PRESS> 0.00000 -123.37174 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 -997.18129 242.00943 -1239.19072 293.10394 DYNA PROP> 21.45819 -994.92205 248.88445 2.25924 755.10997 DYNA INTERN> 85.41083 104.82757 0.00000 33.98548 37.07130 DYNA EXTERN> -174.19008 -1175.92833 0.00000 -150.36751 0.00000 DYNA PRESS> 0.00000 -503.40664 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 -996.83122 245.06062 -1241.89184 296.79931 DYNA PROP> 21.40530 -994.93697 252.04110 1.89424 121.19119 DYNA INTERN> 78.05890 121.59426 0.00000 38.90333 35.75112 DYNA EXTERN> -173.72832 -1195.23602 0.00000 -147.23511 0.00000 DYNA PRESS> 0.00000 -80.79413 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> 125400 250.80000 -996.83122 245.06062 -1241.89184 296.79931 DYNA PROP> 21.40530 -995.10195 252.04110 1.72927 121.19119 DYNA INTERN> 78.05890 121.59426 0.00000 38.90333 35.75112 DYNA EXTERN> -173.72832 -1195.23602 0.00000 -147.23511 0.00000 DYNA PRESS> 0.00000 -80.79413 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 -997.17078 236.96486 -1234.13564 286.99432 DYNA PROP> 20.96846 -994.80335 243.65995 2.36744 -174.40432 DYNA INTERN> 83.40262 113.20291 0.00000 36.95970 37.84718 DYNA EXTERN> -176.97690 -1180.40092 0.00000 -148.17024 0.00000 DYNA PRESS> 0.00000 116.26955 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 -996.66359 231.15328 -1227.81687 279.95577 DYNA PROP> 22.37465 -995.01091 238.64257 1.65267 476.18724 DYNA INTERN> 90.79475 108.11207 0.00000 38.19172 40.76778 DYNA EXTERN> -175.13085 -1179.59893 0.00000 -150.95341 0.00000 DYNA PRESS> 0.00000 -317.45816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125600 251.20000 -996.66359 231.15328 -1227.81687 279.95577 DYNA PROP> 22.37465 -995.96389 238.64257 0.69969 476.18724 DYNA INTERN> 90.79475 108.11207 0.00000 38.19172 40.76778 DYNA EXTERN> -175.13085 -1179.59893 0.00000 -150.95341 0.00000 DYNA PRESS> 0.00000 -317.45816 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 -996.64186 223.46420 -1220.10606 270.64332 DYNA PROP> 22.35232 -994.99961 231.14136 1.64225 149.57872 DYNA INTERN> 88.54985 124.41956 0.00000 43.81636 34.90561 DYNA EXTERN> -175.10461 -1186.89918 0.00000 -149.79365 0.00000 DYNA PRESS> 0.00000 -99.71914 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 -997.51105 253.74840 -1251.25945 307.32131 DYNA PROP> 20.59257 -994.89928 260.57485 2.61177 96.81216 DYNA INTERN> 69.33349 120.97993 0.00000 32.97344 41.59295 DYNA EXTERN> -173.87592 -1192.94963 0.00000 -149.31371 0.00000 DYNA PRESS> 0.00000 -64.54144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51105 253.74840 -1251.25945 307.32131 DYNA PROP> 20.59257 -994.53532 260.57485 2.97573 96.81216 DYNA INTERN> 69.33349 120.97993 0.00000 32.97344 41.59295 DYNA EXTERN> -173.87592 -1192.94963 0.00000 -149.31371 0.00000 DYNA PRESS> 0.00000 -64.54144 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 -997.12606 247.80445 -1244.93051 300.12244 DYNA PROP> 21.42992 -994.93083 255.08140 2.19523 432.92631 DYNA INTERN> 81.40811 109.72720 0.00000 36.80852 31.58895 DYNA EXTERN> -178.18659 -1176.74009 0.00000 -149.53660 0.00000 DYNA PRESS> 0.00000 -288.61754 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 -997.70106 250.14403 -1247.84509 302.95596 DYNA PROP> 19.99136 -994.87190 256.70324 2.82916 79.10520 DYNA INTERN> 69.96305 114.72486 0.00000 42.52226 40.12984 DYNA EXTERN> -175.58733 -1190.97059 0.00000 -148.62717 0.00000 DYNA PRESS> 0.00000 -52.73680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.24432 244.43975 -1241.68407 296.04736 AVER PROP> 21.22051 -994.93544 251.36625 2.30888 262.72581 AVER INTERN> 80.95596 110.81116 0.00000 37.89029 36.93440 AVER EXTERN> -175.44409 -1183.94590 0.00000 -148.88589 0.00000 AVER PRESS> 0.00000 -175.15054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 252.00000 0.39585 8.65681 8.90246 10.48449 FLUC PROP> 0.69529 0.06738 8.43720 0.42819 263.81168 FLUC INTERN> 6.29800 6.80756 0.00000 3.76227 4.38139 FLUC EXTERN> 5.96143 7.03258 0.00000 2.18698 0.00000 FLUC PRESS> 0.00000 175.87445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.55118807E-05 8.55118807E-05 E AT STEP 0 : -994.97824 -994.97824 CORR. COEFFICIENT : 0.36635122 0.36635122 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70106 250.14403 -1247.84509 302.95596 DYNA PROP> 19.99136 -995.49913 256.70324 2.20194 79.10520 DYNA INTERN> 69.96305 114.72486 0.00000 42.52226 40.12984 DYNA EXTERN> -175.58733 -1190.97059 0.00000 -148.62717 0.00000 DYNA PRESS> 0.00000 -52.73680 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 -996.43591 227.93350 -1224.36942 276.05621 DYNA PROP> 22.13504 -994.93945 235.78420 1.49646 601.42727 DYNA INTERN> 92.78844 107.54331 0.00000 49.77219 39.72392 DYNA EXTERN> -182.54481 -1186.78188 0.00000 -144.87058 0.00000 DYNA PRESS> 0.00000 -400.95151 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 -996.59115 230.81601 -1227.40716 279.54729 DYNA PROP> 22.34336 -994.94517 238.41744 1.64598 178.96814 DYNA INTERN> 87.05503 114.85180 0.00000 42.38598 39.47982 DYNA EXTERN> -176.62294 -1187.89389 0.00000 -146.66297 0.00000 DYNA PRESS> 0.00000 -119.31209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.59115 230.81601 -1227.40716 279.54729 DYNA PROP> 22.34336 -995.84666 238.41744 0.74449 178.96814 DYNA INTERN> 87.05503 114.85180 0.00000 42.38598 39.47982 DYNA EXTERN> -176.62294 -1187.89389 0.00000 -146.66297 0.00000 DYNA PRESS> 0.00000 -119.31209 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 -997.12463 246.45938 -1243.58401 298.49339 DYNA PROP> 21.23840 -994.78993 253.57740 2.33469 102.87803 DYNA INTERN> 76.19733 114.42524 0.00000 39.32005 38.46197 DYNA EXTERN> -193.07064 -1173.38459 0.00000 -145.53336 0.00000 DYNA PRESS> 0.00000 -68.58535 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 -997.11179 244.48469 -1241.59648 296.10179 DYNA PROP> 21.54563 -994.91316 251.93127 2.19863 561.50562 DYNA INTERN> 80.66432 116.27554 0.00000 38.54589 42.55794 DYNA EXTERN> -186.81051 -1181.65929 0.00000 -151.17037 0.00000 DYNA PRESS> 0.00000 -374.33708 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> 126400 252.80000 -997.11179 244.48469 -1241.59648 296.10179 DYNA PROP> 21.54563 -994.91806 251.93127 2.19373 561.50562 DYNA INTERN> 80.66432 116.27554 0.00000 38.54589 42.55794 DYNA EXTERN> -186.81051 -1181.65929 0.00000 -151.17037 0.00000 DYNA PRESS> 0.00000 -374.33708 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 -997.76782 243.33423 -1241.10205 294.70843 DYNA PROP> 21.25042 -994.85260 250.30239 2.91523 230.53180 DYNA INTERN> 79.99560 107.25331 0.00000 47.06365 36.31869 DYNA EXTERN> -172.52783 -1188.80173 0.00000 -150.40374 0.00000 DYNA PRESS> 0.00000 -153.68787 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 -996.72503 234.42537 -1231.15040 283.91868 DYNA PROP> 22.51036 -995.03033 242.34471 1.69470 242.86667 DYNA INTERN> 78.28060 119.66866 0.00000 44.97528 34.41308 DYNA EXTERN> -169.52113 -1187.15512 0.00000 -151.81178 0.00000 DYNA PRESS> 0.00000 -161.91111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72503 234.42537 -1231.15040 283.91868 DYNA PROP> 22.51036 -993.89985 242.34471 2.82519 242.86667 DYNA INTERN> 78.28060 119.66866 0.00000 44.97528 34.41308 DYNA EXTERN> -169.52113 -1187.15512 0.00000 -151.81178 0.00000 DYNA PRESS> 0.00000 -161.91111 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 -997.41857 264.13601 -1261.55459 319.90202 DYNA PROP> 21.50186 -994.86515 271.14984 2.55342 -235.77642 DYNA INTERN> 80.71125 110.04476 0.00000 33.90551 29.30495 DYNA EXTERN> -174.72632 -1188.63882 0.00000 -152.15591 0.00000 DYNA PRESS> 0.00000 157.18428 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 -996.99651 241.77514 -1238.77165 292.82018 DYNA PROP> 22.09656 -994.86251 249.21712 2.13400 363.36172 DYNA INTERN> 93.01052 102.35811 0.00000 39.03334 38.29665 DYNA EXTERN> -186.71819 -1173.13077 0.00000 -151.62131 0.00000 DYNA PRESS> 0.00000 -242.24115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126800 253.60000 -996.99651 241.77514 -1238.77165 292.82018 DYNA PROP> 22.09656 -995.73061 249.21712 1.26590 363.36172 DYNA INTERN> 93.01052 102.35811 0.00000 39.03334 38.29665 DYNA EXTERN> -186.71819 -1173.13077 0.00000 -151.62131 0.00000 DYNA PRESS> 0.00000 -242.24115 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 -997.09134 243.06585 -1240.15719 294.38339 DYNA PROP> 22.36308 -994.74189 250.48626 2.34945 239.41686 DYNA INTERN> 87.42781 105.96214 0.00000 38.86525 30.86576 DYNA EXTERN> -163.20499 -1191.53872 0.00000 -148.53445 0.00000 DYNA PRESS> 0.00000 -159.61124 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 -997.84093 247.96788 -1245.80881 300.32037 DYNA PROP> 20.65382 -994.77405 254.73695 3.06688 428.51369 DYNA INTERN> 76.75726 111.85094 0.00000 41.21714 38.04504 DYNA EXTERN> -184.52304 -1179.32925 0.00000 -149.82690 0.00000 DYNA PRESS> 0.00000 -285.67579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.25532 245.39543 -1242.65075 297.20481 AVER PROP> 21.58240 -994.86638 252.56346 2.38893 242.08866 AVER INTERN> 83.19019 109.33623 0.00000 40.17696 35.92238 AVER EXTERN> -177.39187 -1184.61974 0.00000 -149.26491 0.00000 AVER PRESS> 0.00000 -161.39244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 254.00000 0.42717 8.97213 9.25815 10.86638 FLUC PROP> 0.72430 0.08459 8.70562 0.46080 285.79296 FLUC INTERN> 6.85287 6.66999 0.00000 4.57785 4.28817 FLUC EXTERN> 7.41567 6.43176 0.00000 2.91883 0.00000 FLUC PRESS> 0.00000 190.52864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.62890478E-05 9.62890478E-05 E AT STEP 0 : -994.91458 -994.91458 CORR. COEFFICIENT : 0.32861343 0.32861343 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84093 247.96788 -1245.80881 300.32037 DYNA PROP> 20.65382 -996.72465 254.73695 1.11628 428.51369 DYNA INTERN> 76.75726 111.85094 0.00000 41.21714 38.04504 DYNA EXTERN> -184.52304 -1179.32925 0.00000 -149.82690 0.00000 DYNA PRESS> 0.00000 -285.67579 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 -997.36791 244.68752 -1242.05543 296.34745 DYNA PROP> 21.57262 -994.81792 251.91158 2.54999 542.07870 DYNA INTERN> 85.21795 110.80206 0.00000 49.20604 31.25604 DYNA EXTERN> -181.42949 -1184.50001 0.00000 -152.60801 0.00000 DYNA PRESS> 0.00000 -361.38580 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 -996.86125 238.63768 -1235.49893 289.02032 DYNA PROP> 22.30482 -994.86246 246.26914 1.99879 886.85582 DYNA INTERN> 92.53322 109.52834 0.00000 49.30180 33.44610 DYNA EXTERN> -183.65766 -1181.14659 0.00000 -155.50413 0.00000 DYNA PRESS> 0.00000 -591.23721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99287 OLD TEMPERATURE - 289.0203 NEW TEMPERATURE - 284.9116 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9079160 VELOCITY : 2.59947262E-14 2.87009293E-15 2.22015231E-02 ANGULAR MOMENTUM : 270.58525 93.935865 -7.24061409E-10 KINETIC ENERGY : 0.86681885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.32848 234.17045 -1235.49893 283.60994 DYNA PROP> 22.30482 -998.78458 241.80132 2.54389 886.50663 DYNA INTERN> 92.53322 109.52834 0.00000 49.30180 33.44610 DYNA EXTERN> -183.65766 -1181.14659 0.00000 -155.50413 0.00000 DYNA PRESS> 0.00000 -591.00442 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 -1001.72032 238.03927 -1239.75959 288.29557 DYNA PROP> 21.41779 -999.38868 245.23883 2.33164 106.81092 DYNA INTERN> 83.77352 110.61484 0.00000 36.68427 39.41326 DYNA EXTERN> -178.27030 -1176.28216 0.00000 -155.69302 0.00000 DYNA PRESS> 0.00000 -71.20728 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 -1001.00115 229.68569 -1230.68684 278.17833 DYNA PROP> 22.54141 -999.51078 237.63379 1.49037 430.76454 DYNA INTERN> 85.60248 123.33244 0.00000 38.74101 35.46194 DYNA EXTERN> -180.48574 -1180.14425 0.00000 -153.19471 0.00000 DYNA PRESS> 0.00000 -287.17636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00115 229.68569 -1230.68684 278.17833 DYNA PROP> 22.54141 -999.09928 237.63379 1.90187 430.76454 DYNA INTERN> 85.60248 123.33244 0.00000 38.74101 35.46194 DYNA EXTERN> -180.48574 -1180.14425 0.00000 -153.19471 0.00000 DYNA PRESS> 0.00000 -287.17636 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 -1001.41095 238.61302 -1240.02397 288.99045 DYNA PROP> 22.12423 -999.40647 246.06918 2.00448 -143.99332 DYNA INTERN> 81.41461 114.67149 0.00000 41.42680 32.12378 DYNA EXTERN> -175.04996 -1184.48968 0.00000 -150.12101 0.00000 DYNA PRESS> 0.00000 95.99555 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 -1001.95235 252.18920 -1254.14156 305.43292 DYNA PROP> 21.23295 -999.24940 259.17289 2.70295 27.41623 DYNA INTERN> 81.03636 111.42418 0.00000 35.29513 35.87462 DYNA EXTERN> -176.34834 -1191.65165 0.00000 -149.77185 0.00000 DYNA PRESS> 0.00000 -18.27748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.95235 252.18920 -1254.14156 305.43292 DYNA PROP> 21.23295 -996.87735 259.17289 5.07500 27.41623 DYNA INTERN> 81.03636 111.42418 0.00000 35.29513 35.87462 DYNA EXTERN> -176.34834 -1191.65165 0.00000 -149.77185 0.00000 DYNA PRESS> 0.00000 -18.27748 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 -1002.00726 247.29795 -1249.30521 299.50900 DYNA PROP> 21.78266 -999.28139 254.30853 2.72586 367.86644 DYNA INTERN> 89.61682 95.62952 0.00000 41.14693 38.34850 DYNA EXTERN> -185.86946 -1180.75334 0.00000 -147.42417 0.00000 DYNA PRESS> 0.00000 -245.24429 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 -1001.76546 243.39584 -1245.16130 294.78305 DYNA PROP> 21.82396 -999.27335 250.63432 2.49212 497.99853 DYNA INTERN> 85.62188 98.31902 0.00000 48.21841 37.62175 DYNA EXTERN> -181.46983 -1188.24892 0.00000 -145.22360 0.00000 DYNA PRESS> 0.00000 -331.99902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.76546 243.39584 -1245.16130 294.78305 DYNA PROP> 21.82396 -1001.14558 250.63432 0.61989 497.99853 DYNA INTERN> 85.62188 98.31902 0.00000 48.21841 37.62175 DYNA EXTERN> -181.46983 -1188.24892 0.00000 -145.22360 0.00000 DYNA PRESS> 0.00000 -331.99902 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 -1001.94337 246.20955 -1248.15293 298.19081 DYNA PROP> 21.29611 -999.24770 253.43654 2.69567 -155.93901 DYNA INTERN> 74.81144 104.99335 0.00000 49.02709 37.48694 DYNA EXTERN> -190.92467 -1175.05642 0.00000 -148.49066 0.00000 DYNA PRESS> 0.00000 103.95934 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 -1001.79037 245.39244 -1247.18281 297.20119 DYNA PROP> 22.64289 -999.39908 252.87659 2.39129 430.26768 DYNA INTERN> 91.40555 113.87155 0.00000 36.84547 33.47877 DYNA EXTERN> -186.80126 -1183.84689 0.00000 -152.13599 0.00000 DYNA PRESS> 0.00000 -286.84512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.87016 243.75010 -1244.62026 295.21210 AVER PROP> 21.69233 -998.45617 250.99147 2.41400 253.97441 AVER INTERN> 82.26545 109.66634 0.00000 41.52803 35.86726 AVER EXTERN> -179.15736 -1183.75167 0.00000 -151.03831 0.00000 AVER PRESS> 0.00000 -169.31627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 256.00000 1.84946 8.68330 8.51559 10.51658 FLUC PROP> 0.69477 1.82457 8.47020 0.42302 292.90486 FLUC INTERN> 6.44499 6.84363 0.00000 4.46470 4.73383 FLUC EXTERN> 6.64768 7.73160 0.00000 3.11866 0.00000 FLUC PRESS> 0.00000 195.26991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.29090721E-03 -4.29090721E-03 E AT STEP 0 : -996.30857 -996.30857 CORR. COEFFICIENT : -0.67888849 -0.67888849 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.79037 245.39244 -1247.18281 297.20119 DYNA PROP> 22.64289 -998.59751 252.87659 3.19285 430.26768 DYNA INTERN> 91.40555 113.87155 0.00000 36.84547 33.47877 DYNA EXTERN> -186.80126 -1183.84689 0.00000 -152.13599 0.00000 DYNA PRESS> 0.00000 -286.84512 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 -1001.44298 243.52807 -1244.97105 294.94320 DYNA PROP> 22.48541 -999.45762 251.12180 1.98536 70.60395 DYNA INTERN> 75.49323 121.13940 0.00000 39.87082 31.31362 DYNA EXTERN> -186.11629 -1174.63644 0.00000 -152.03539 0.00000 DYNA PRESS> 0.00000 -47.06930 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 -1001.58672 237.96681 -1239.55353 288.20781 DYNA PROP> 22.35757 -999.47497 245.30550 2.11175 430.19702 DYNA INTERN> 87.43008 97.37267 0.00000 45.39216 37.15294 DYNA EXTERN> -184.61241 -1169.36151 0.00000 -152.92746 0.00000 DYNA PRESS> 0.00000 -286.79801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.58672 237.96681 -1239.55353 288.20781 DYNA PROP> 22.35757 -999.77386 245.30550 1.81287 430.19702 DYNA INTERN> 87.43008 97.37267 0.00000 45.39216 37.15294 DYNA EXTERN> -184.61241 -1169.36151 0.00000 -152.92746 0.00000 DYNA PRESS> 0.00000 -286.79801 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 -1001.00854 227.57455 -1228.58309 275.62148 DYNA PROP> 23.51464 -999.50475 235.51519 1.50379 451.54031 DYNA INTERN> 91.43807 102.29910 0.00000 51.95401 40.28616 DYNA EXTERN> -165.41929 -1193.65990 0.00000 -155.48125 0.00000 DYNA PRESS> 0.00000 -301.02687 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 -1001.73410 238.88102 -1240.61512 289.31503 DYNA PROP> 21.04506 -999.26260 245.74291 2.47150 23.90086 DYNA INTERN> 79.86746 108.18684 0.00000 52.18008 35.81549 DYNA EXTERN> -163.52871 -1202.49910 0.00000 -150.63719 0.00000 DYNA PRESS> 0.00000 -15.93391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.73410 238.88102 -1240.61512 289.31503 DYNA PROP> 21.04506 -1000.70451 245.74291 1.02959 23.90086 DYNA INTERN> 79.86746 108.18684 0.00000 52.18008 35.81549 DYNA EXTERN> -163.52871 -1202.49910 0.00000 -150.63719 0.00000 DYNA PRESS> 0.00000 -15.93391 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 -1001.73369 249.11822 -1250.85191 301.71358 DYNA PROP> 21.59503 -999.22750 256.04574 2.50619 249.67900 DYNA INTERN> 74.20566 100.95314 0.00000 41.42251 40.33416 DYNA EXTERN> -175.43653 -1183.90126 0.00000 -148.42960 0.00000 DYNA PRESS> 0.00000 -166.45266 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 -1001.70971 243.82082 -1245.53052 295.29775 DYNA PROP> 21.82304 -999.24225 250.95121 2.46746 -103.56119 DYNA INTERN> 77.35054 111.82066 0.00000 48.31922 31.65463 DYNA EXTERN> -177.74068 -1189.67060 0.00000 -147.26429 0.00000 DYNA PRESS> 0.00000 69.04080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.70971 243.82082 -1245.53052 295.29775 DYNA PROP> 21.82304 -999.89798 250.95121 1.81172 -103.56119 DYNA INTERN> 77.35054 111.82066 0.00000 48.31922 31.65463 DYNA EXTERN> -177.74068 -1189.67060 0.00000 -147.26429 0.00000 DYNA PRESS> 0.00000 69.04080 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 -1001.71858 245.67309 -1247.39168 297.54109 DYNA PROP> 21.42888 -999.21841 252.84919 2.50017 -218.12735 DYNA INTERN> 75.01447 117.25180 0.00000 36.37330 36.99015 DYNA EXTERN> -182.63798 -1184.34293 0.00000 -146.04047 0.00000 DYNA PRESS> 0.00000 145.41823 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 -1002.30237 246.29382 -1248.59618 298.29287 DYNA PROP> 20.64381 -999.32618 253.20599 2.97618 382.71868 DYNA INTERN> 74.96578 111.78930 0.00000 42.44952 37.74876 DYNA EXTERN> -183.33812 -1182.38968 0.00000 -149.82175 0.00000 DYNA PRESS> 0.00000 -255.14579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.30237 246.29382 -1248.59618 298.29287 DYNA PROP> 20.64381 -999.12661 253.20599 3.17575 382.71868 DYNA INTERN> 74.96578 111.78930 0.00000 42.44952 37.74876 DYNA EXTERN> -183.33812 -1182.38968 0.00000 -149.82175 0.00000 DYNA PRESS> 0.00000 -255.14579 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 -1001.57986 232.20796 -1233.78783 281.23312 DYNA PROP> 21.98978 -999.42175 239.77875 2.15811 397.68199 DYNA INTERN> 88.16244 109.95812 0.00000 45.33558 34.07526 DYNA EXTERN> -180.30930 -1179.15910 0.00000 -151.85083 0.00000 DYNA PRESS> 0.00000 -265.12133 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 -1001.88141 236.31744 -1238.19885 286.21022 DYNA PROP> 21.29909 -999.50174 243.44851 2.37967 672.95863 DYNA INTERN> 81.32928 118.38400 0.00000 43.71516 38.16348 DYNA EXTERN> -169.17600 -1199.67016 0.00000 -150.94460 0.00000 DYNA PRESS> 0.00000 -448.63909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.75055 242.13294 -1243.88349 293.25353 AVER PROP> 21.77383 -999.35345 249.32763 2.39709 249.78073 AVER INTERN> 82.55124 110.71344 0.00000 42.20422 36.08708 AVER EXTERN> -180.77683 -1183.65331 0.00000 -151.00935 0.00000 AVER PRESS> 0.00000 -166.52049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 258.00000 0.45601 9.17421 9.47277 11.11113 FLUC PROP> 0.76192 0.08940 8.90155 0.49078 261.88340 FLUC INTERN> 6.81469 7.95841 0.00000 4.81096 4.08508 FLUC EXTERN> 6.67004 8.93654 0.00000 2.59303 0.00000 FLUC PRESS> 0.00000 174.58894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.94900149E-06 4.94900149E-06 E AT STEP 0 : -999.35593 -999.35593 CORR. COEFFICIENT : 1.59812543E-02 1.59812543E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.88141 236.31744 -1238.19885 286.21022 DYNA PROP> 21.29909 -1002.66287 243.44851 -0.78146 672.95863 DYNA INTERN> 81.32928 118.38400 0.00000 43.71516 38.16348 DYNA EXTERN> -169.17600 -1199.67016 0.00000 -150.94460 0.00000 DYNA PRESS> 0.00000 -448.63909 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 -1001.62838 242.81456 -1244.44294 294.07904 DYNA PROP> 21.22067 -999.47216 249.93054 2.15622 -348.03058 DYNA INTERN> 83.22809 107.51536 0.00000 42.94691 37.87447 DYNA EXTERN> -179.39834 -1187.24316 0.00000 -149.36626 0.00000 DYNA PRESS> 0.00000 232.02039 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 -1001.72824 229.03195 -1230.76018 277.38657 DYNA PROP> 20.97750 -999.39955 236.08372 2.32869 471.63676 DYNA INTERN> 77.52031 115.94323 0.00000 50.99880 37.06692 DYNA EXTERN> -188.59831 -1172.66163 0.00000 -151.02949 0.00000 DYNA PRESS> 0.00000 -314.42451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.72824 229.03195 -1230.76018 277.38657 DYNA PROP> 20.97750 -997.59627 236.08372 4.13197 471.63676 DYNA INTERN> 77.52031 115.94323 0.00000 50.99880 37.06692 DYNA EXTERN> -188.59831 -1172.66163 0.00000 -151.02949 0.00000 DYNA PRESS> 0.00000 -314.42451 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 -1001.69132 247.14935 -1248.84067 299.32903 DYNA PROP> 21.64744 -999.40389 254.28347 2.28743 -92.85283 DYNA INTERN> 77.34753 111.25872 0.00000 40.67577 30.36707 DYNA EXTERN> -170.00227 -1189.17836 0.00000 -149.30913 0.00000 DYNA PRESS> 0.00000 61.90189 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 -1001.38253 237.38132 -1238.76385 287.49870 DYNA PROP> 22.11838 -999.40592 244.93212 1.97661 215.08752 DYNA INTERN> 77.58086 116.37902 0.00000 49.86851 34.23585 DYNA EXTERN> -176.10837 -1192.50681 0.00000 -148.21290 0.00000 DYNA PRESS> 0.00000 -143.39168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.38253 237.38132 -1238.76385 287.49870 DYNA PROP> 22.11838 -996.67685 244.93212 4.70569 215.08752 DYNA INTERN> 77.58086 116.37902 0.00000 49.86851 34.23585 DYNA EXTERN> -176.10837 -1192.50681 0.00000 -148.21290 0.00000 DYNA PRESS> 0.00000 -143.39168 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 -1001.70497 241.45556 -1243.16054 292.43313 DYNA PROP> 21.89517 -999.35517 248.61004 2.34980 -64.90689 DYNA INTERN> 80.91732 115.72481 0.00000 37.99180 33.37000 DYNA EXTERN> -178.20416 -1183.75462 0.00000 -149.20568 0.00000 DYNA PRESS> 0.00000 43.27126 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 -1001.61336 236.33544 -1237.94880 286.23202 DYNA PROP> 22.46703 -999.30486 243.65472 2.30851 -87.76936 DYNA INTERN> 88.43875 101.00401 0.00000 44.66817 36.79302 DYNA EXTERN> -178.20487 -1183.03724 0.00000 -147.61065 0.00000 DYNA PRESS> 0.00000 58.51291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.61336 236.33544 -1237.94880 286.23202 DYNA PROP> 22.46703 -998.56170 243.65472 3.05166 -87.76936 DYNA INTERN> 88.43875 101.00401 0.00000 44.66817 36.79302 DYNA EXTERN> -178.20487 -1183.03724 0.00000 -147.61065 0.00000 DYNA PRESS> 0.00000 58.51291 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 -1001.33425 242.13013 -1243.46439 293.25012 DYNA PROP> 21.95535 -999.35653 249.59958 1.97772 207.13642 DYNA INTERN> 76.93234 116.71801 0.00000 47.04147 40.16358 DYNA EXTERN> -185.61034 -1187.49408 0.00000 -151.21537 0.00000 DYNA PRESS> 0.00000 -138.09095 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 -1001.96377 251.48793 -1253.45170 304.58359 DYNA PROP> 21.63995 -999.29262 258.42163 2.67114 1020.02250 DYNA INTERN> 83.53954 107.97606 0.00000 46.99114 31.17373 DYNA EXTERN> -195.69507 -1175.13840 0.00000 -152.29869 0.00000 DYNA PRESS> 0.00000 -680.01500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96377 251.48793 -1253.45170 304.58359 DYNA PROP> 21.63995 -998.81833 258.42163 3.14544 1020.02250 DYNA INTERN> 83.53954 107.97606 0.00000 46.99114 31.17373 DYNA EXTERN> -195.69507 -1175.13840 0.00000 -152.29869 0.00000 DYNA PRESS> 0.00000 -680.01500 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 -1001.97414 249.73578 -1251.70992 302.46151 DYNA PROP> 21.46668 -999.27550 256.51811 2.69864 125.07443 DYNA INTERN> 76.94064 110.09518 0.00000 36.94105 32.90282 DYNA EXTERN> -177.07223 -1182.59343 0.00000 -148.92395 0.00000 DYNA PRESS> 0.00000 -83.38295 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 -1001.66848 248.83298 -1250.50146 301.36811 DYNA PROP> 21.36308 -999.35954 255.96379 2.30893 367.28513 DYNA INTERN> 79.25296 113.40411 0.00000 43.74359 38.63898 DYNA EXTERN> -189.48362 -1185.67895 0.00000 -150.37853 0.00000 DYNA PRESS> 0.00000 -244.85675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.74790 241.78115 -1243.52905 292.82746 AVER PROP> 21.51013 -999.38274 248.87420 2.36516 259.71656 AVER INTERN> 81.18133 111.38975 0.00000 43.71788 35.32298 AVER EXTERN> -180.56045 -1184.45094 0.00000 -150.12960 0.00000 AVER PRESS> 0.00000 -173.14437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 260.00000 0.38534 8.01980 8.28553 9.71299 FLUC PROP> 0.69268 0.07529 7.78444 0.41629 294.74495 FLUC INTERN> 6.59330 6.23476 0.00000 4.91766 4.12714 FLUC EXTERN> 8.09832 6.82534 0.00000 1.21196 0.00000 FLUC PRESS> 0.00000 196.49663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66053968E-04 1.66053968E-04 E AT STEP 0 : -999.46585 -999.46585 CORR. COEFFICIENT : 0.63664851 0.63664851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.66848 248.83298 -1250.50146 301.36811 DYNA PROP> 21.36308 -999.80532 255.96379 1.86316 367.28513 DYNA INTERN> 79.25296 113.40411 0.00000 43.74359 38.63898 DYNA EXTERN> -189.48362 -1185.67895 0.00000 -150.37853 0.00000 DYNA PRESS> 0.00000 -244.85675 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 -1000.87974 220.25442 -1221.13416 266.75588 DYNA PROP> 22.33810 -999.46968 227.98857 1.41005 263.44801 DYNA INTERN> 75.63298 124.64644 0.00000 39.77256 44.32931 DYNA EXTERN> -176.21448 -1180.99604 0.00000 -148.30493 0.00000 DYNA PRESS> 0.00000 -175.63201 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 -1001.90764 246.25568 -1248.16332 298.24668 DYNA PROP> 21.13804 -999.43400 252.98364 2.47364 33.02635 DYNA INTERN> 80.61652 105.01561 0.00000 36.44895 36.19164 DYNA EXTERN> -174.79499 -1182.21688 0.00000 -149.42418 0.00000 DYNA PRESS> 0.00000 -22.01756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.90764 246.25568 -1248.16332 298.24668 DYNA PROP> 21.13804 -999.76480 252.98364 2.14283 33.02635 DYNA INTERN> 80.61652 105.01561 0.00000 36.44895 36.19164 DYNA EXTERN> -174.79499 -1182.21688 0.00000 -149.42418 0.00000 DYNA PRESS> 0.00000 -22.01756 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 -1002.56763 239.75824 -1242.32587 290.37746 DYNA PROP> 20.08824 -999.39787 245.90237 3.16976 -202.65985 DYNA INTERN> 67.34993 104.72387 0.00000 48.48006 38.12689 DYNA EXTERN> -165.20004 -1183.77779 0.00000 -152.02878 0.00000 DYNA PRESS> 0.00000 135.10656 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 -1002.71387 257.25104 -1259.96491 311.56344 DYNA PROP> 19.89400 -999.40751 263.33933 3.30636 620.88182 DYNA INTERN> 74.83943 112.51047 0.00000 42.58949 32.41123 DYNA EXTERN> -188.30110 -1181.62063 0.00000 -152.39379 0.00000 DYNA PRESS> 0.00000 -413.92121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.71387 257.25104 -1259.96491 311.56344 DYNA PROP> 19.89400 -1000.15761 263.33933 2.55626 620.88182 DYNA INTERN> 74.83943 112.51047 0.00000 42.58949 32.41123 DYNA EXTERN> -188.30110 -1181.62063 0.00000 -152.39379 0.00000 DYNA PRESS> 0.00000 -413.92121 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 -1002.25649 251.29193 -1253.54841 304.34621 DYNA PROP> 20.40111 -999.35188 257.68125 2.90460 572.71475 DYNA INTERN> 79.09286 103.08349 0.00000 42.49650 33.88834 DYNA EXTERN> -180.16882 -1178.21911 0.00000 -153.72166 0.00000 DYNA PRESS> 0.00000 -381.80983 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 -1001.12887 236.02266 -1237.15153 285.85320 DYNA PROP> 22.25809 -999.36359 243.53516 1.76528 327.18227 DYNA INTERN> 88.82954 109.55242 0.00000 41.15430 33.27113 DYNA EXTERN> -167.30651 -1192.00297 0.00000 -150.64944 0.00000 DYNA PRESS> 0.00000 -218.12151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03583 OLD TEMPERATURE - 285.8532 NEW TEMPERATURE - 306.7039 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.0593629 VELOCITY : 1.57023825E-14 2.15291061E-14 7.15204523E-05 ANGULAR MOMENTUM : 202.63932 268.63897 -7.61669321E-10 KINETIC ENERGY : 8.99545869E-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> 130600 261.20000 -984.12757 253.02397 -1237.15153 306.44393 DYNA PROP> 22.25809 -981.62137 260.54038 2.50620 329.10686 DYNA INTERN> 88.82954 109.55242 0.00000 41.15430 33.27113 DYNA EXTERN> -167.30651 -1192.00297 0.00000 -150.64944 0.00000 DYNA PRESS> 0.00000 -219.40458 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 -984.13036 256.14350 -1240.27386 310.22208 DYNA PROP> 21.52888 -981.98915 263.36083 2.14121 562.02769 DYNA INTERN> 83.20970 112.18026 0.00000 43.38152 29.63394 DYNA EXTERN> -178.47762 -1178.88252 0.00000 -151.31914 0.00000 DYNA PRESS> 0.00000 -374.68512 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 -984.13817 235.85090 -1219.98907 285.64518 DYNA PROP> 21.26693 -982.05677 243.09128 2.08140 445.44287 DYNA INTERN> 82.39930 117.51647 0.00000 38.72158 47.19573 DYNA EXTERN> -164.65570 -1188.48386 0.00000 -152.68259 0.00000 DYNA PRESS> 0.00000 -296.96191 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> 130800 261.60000 -984.13817 235.85090 -1219.98907 285.64518 DYNA PROP> 21.26693 -982.58306 243.09128 1.55512 445.44287 DYNA INTERN> 82.39930 117.51647 0.00000 38.72158 47.19573 DYNA EXTERN> -164.65570 -1188.48386 0.00000 -152.68259 0.00000 DYNA PRESS> 0.00000 -296.96191 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 -984.24139 250.03855 -1234.27994 302.82821 DYNA PROP> 21.27722 -982.06029 257.21297 2.18111 11.18475 DYNA INTERN> 84.10030 114.05109 0.00000 33.48629 40.40721 DYNA EXTERN> -165.04527 -1188.04182 0.00000 -153.23775 0.00000 DYNA PRESS> 0.00000 -7.45650 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 -983.90257 255.51972 -1239.42230 309.46660 DYNA PROP> 22.63143 -982.06516 263.20927 1.83741 -29.56730 DYNA INTERN> 84.33223 111.39200 0.00000 36.98765 34.89706 DYNA EXTERN> -167.28167 -1187.99141 0.00000 -151.75815 0.00000 DYNA PRESS> 0.00000 19.71154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.77341 244.63671 -1239.41013 296.28591 AVER PROP> 21.40989 -992.44346 251.62678 2.32995 246.81985 AVER INTERN> 81.64613 111.79256 0.00000 40.86587 36.06463 AVER EXTERN> -173.76528 -1184.62461 0.00000 -151.38943 0.00000 AVER PRESS> 0.00000 -164.54657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 262.00000 8.51678 9.21130 9.70649 11.15605 FLUC PROP> 0.64238 8.52641 9.01462 0.40883 240.28781 FLUC INTERN> 6.46541 7.07666 0.00000 5.10167 4.24091 FLUC EXTERN> 8.02048 5.71375 0.00000 1.85330 0.00000 FLUC PRESS> 0.00000 160.19187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50727560E-02 2.50727560E-02 E AT STEP 0 : -1004.9924 -1004.9924 CORR. COEFFICIENT : 0.84887750 0.84887750 VELOCITIES HAVE BEEN SCALED - 0.98983 OLD TEMPERATURE - 309.4666 NEW TEMPERATURE - 303.2018 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.0523261 VELOCITY : -1.23013362E-14 1.71910751E-15 2.88063874E-03 ANGULAR MOMENTUM : 77.240290 34.595669 -1.25121375E-10 KINETIC ENERGY : 1.45928595E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.10837 250.31392 -1239.42230 303.16172 DYNA PROP> 22.63143 -986.54365 258.00247 2.56472 -30.13743 DYNA INTERN> 84.33223 111.39200 0.00000 36.98765 34.89706 DYNA EXTERN> -167.28167 -1187.99141 0.00000 -151.75815 0.00000 DYNA PRESS> 0.00000 20.09162 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 -989.68471 246.91312 -1236.59783 299.04292 DYNA PROP> 21.37338 -987.38783 254.10265 2.29688 210.27305 DYNA INTERN> 85.83793 110.68844 0.00000 39.24091 37.71649 DYNA EXTERN> -172.07189 -1186.79383 0.00000 -151.21587 0.00000 DYNA PRESS> 0.00000 -140.18204 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 -989.66482 249.32137 -1238.98619 301.95962 DYNA PROP> 21.68225 -987.41329 256.58428 2.25153 179.30800 DYNA INTERN> 78.46238 115.28108 0.00000 39.32755 37.23894 DYNA EXTERN> -173.92117 -1181.31283 0.00000 -154.06214 0.00000 DYNA PRESS> 0.00000 -119.53867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.66482 249.32137 -1238.98619 301.95962 DYNA PROP> 21.68225 -989.36532 256.58428 0.29950 179.30800 DYNA INTERN> 78.46238 115.28108 0.00000 39.32755 37.23894 DYNA EXTERN> -173.92117 -1181.31283 0.00000 -154.06214 0.00000 DYNA PRESS> 0.00000 -119.53867 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 -989.79125 254.65274 -1244.44399 308.41658 DYNA PROP> 21.65908 -987.34313 261.59547 2.44813 282.85076 DYNA INTERN> 86.13513 98.61201 0.00000 44.32763 32.10832 DYNA EXTERN> -170.72748 -1179.11447 0.00000 -155.78515 0.00000 DYNA PRESS> 0.00000 -188.56718 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 -989.97803 257.21824 -1247.19626 311.52372 DYNA PROP> 21.06159 -987.40159 264.01477 2.57644 228.78561 DYNA INTERN> 78.31225 104.02779 0.00000 48.65966 33.15057 DYNA EXTERN> -182.39355 -1172.77304 0.00000 -156.17994 0.00000 DYNA PRESS> 0.00000 -152.52374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.97803 257.21824 -1247.19626 311.52372 DYNA PROP> 21.06159 -990.42192 264.01477 -0.44389 228.78561 DYNA INTERN> 78.31225 104.02779 0.00000 48.65966 33.15057 DYNA EXTERN> -182.39355 -1172.77304 0.00000 -156.17994 0.00000 DYNA PRESS> 0.00000 -152.52374 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 -989.60249 250.73773 -1240.34022 303.67501 DYNA PROP> 21.98628 -987.34718 257.95029 2.25531 12.97636 DYNA INTERN> 86.75705 95.40437 0.00000 49.39579 33.35643 DYNA EXTERN> -165.38519 -1183.35144 0.00000 -156.51722 0.00000 DYNA PRESS> 0.00000 -8.65091 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 -989.63481 251.37506 -1241.00986 304.44689 DYNA PROP> 21.29080 -987.28831 258.51154 2.34649 208.53947 DYNA INTERN> 82.30100 114.39922 0.00000 44.84237 26.85788 DYNA EXTERN> -171.51374 -1185.03227 0.00000 -152.86432 0.00000 DYNA PRESS> 0.00000 -139.02631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.63481 251.37506 -1241.00986 304.44689 DYNA PROP> 21.29080 -988.41444 258.51154 1.22036 208.53947 DYNA INTERN> 82.30100 114.39922 0.00000 44.84237 26.85788 DYNA EXTERN> -171.51374 -1185.03227 0.00000 -152.86432 0.00000 DYNA PRESS> 0.00000 -139.02631 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 -989.61908 248.35041 -1237.96949 300.78367 DYNA PROP> 21.65325 -987.32856 255.54065 2.29051 870.51395 DYNA INTERN> 75.96786 124.46216 0.00000 37.50834 39.84232 DYNA EXTERN> -188.29447 -1175.15841 0.00000 -152.29730 0.00000 DYNA PRESS> 0.00000 -580.34263 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 -989.33825 234.54126 -1223.87951 284.05904 DYNA PROP> 22.41533 -987.32872 242.10546 2.00953 557.98619 DYNA INTERN> 86.18365 107.97812 0.00000 51.92590 40.72307 DYNA EXTERN> -181.15552 -1179.37917 0.00000 -150.15558 0.00000 DYNA PRESS> 0.00000 -371.99079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.33825 234.54126 -1223.87951 284.05904 DYNA PROP> 22.41533 -987.81004 242.10546 1.52822 557.98619 DYNA INTERN> 86.18365 107.97812 0.00000 51.92590 40.72307 DYNA EXTERN> -181.15552 -1179.37917 0.00000 -150.15558 0.00000 DYNA PRESS> 0.00000 -371.99079 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 -989.74699 235.96492 -1225.71191 285.78327 DYNA PROP> 22.21650 -987.22940 243.28584 2.51759 320.15252 DYNA INTERN> 91.19520 106.07733 0.00000 55.85546 31.67245 DYNA EXTERN> -182.05284 -1178.28357 0.00000 -150.17594 0.00000 DYNA PRESS> 0.00000 -213.43501 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 -989.26317 237.47571 -1226.73888 287.61302 DYNA PROP> 22.27003 -987.30214 245.16595 1.96103 217.84266 DYNA INTERN> 88.05752 103.07861 0.00000 45.83484 36.54575 DYNA EXTERN> -177.14344 -1173.83609 0.00000 -149.27607 0.00000 DYNA PRESS> 0.00000 -145.22844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.70286 246.32216 -1236.02502 298.32719 AVER PROP> 21.52467 -987.31963 253.47221 2.38323 257.29324 AVER INTERN> 82.20416 110.75112 0.00000 44.11972 36.32526 AVER EXTERN> -175.21626 -1181.53949 0.00000 -152.66953 0.00000 AVER PRESS> 0.00000 -171.52882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 264.00000 0.39623 8.78991 9.04356 10.64569 FLUC PROP> 0.66322 0.06678 8.54973 0.43106 237.90078 FLUC INTERN> 6.09607 6.78649 0.00000 5.08515 4.26374 FLUC EXTERN> 7.42582 6.90740 0.00000 2.54596 0.00000 FLUC PRESS> 0.00000 158.60052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.28329190E-05 9.28329190E-05 E AT STEP 0 : -987.36610 -987.36610 CORR. COEFFICIENT : 0.40132369 0.40132369 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.26317 237.47571 -1226.73888 287.61302 DYNA PROP> 22.27003 -986.69082 245.16595 2.57235 217.84266 DYNA INTERN> 88.05752 103.07861 0.00000 45.83484 36.54575 DYNA EXTERN> -177.14344 -1173.83609 0.00000 -149.27607 0.00000 DYNA PRESS> 0.00000 -145.22844 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 -989.64067 232.15330 -1221.79397 281.16692 DYNA PROP> 22.10766 -987.24715 239.52538 2.39352 -71.25407 DYNA INTERN> 95.96059 114.79036 0.00000 37.16071 37.37449 DYNA EXTERN> -175.17979 -1186.47386 0.00000 -145.42647 0.00000 DYNA PRESS> 0.00000 47.50271 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 -990.44341 268.48097 -1258.92438 325.16430 DYNA PROP> 21.21954 -987.21448 275.08616 3.22893 364.52568 DYNA INTERN> 78.42442 104.77331 0.00000 37.63286 33.15503 DYNA EXTERN> -182.71975 -1182.32238 0.00000 -147.86787 0.00000 DYNA PRESS> 0.00000 -243.01712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.44341 268.48097 -1258.92438 325.16430 DYNA PROP> 21.21954 -989.11816 275.08616 1.32525 364.52568 DYNA INTERN> 78.42442 104.77331 0.00000 37.63286 33.15503 DYNA EXTERN> -182.71975 -1182.32238 0.00000 -147.86787 0.00000 DYNA PRESS> 0.00000 -243.01712 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 -988.84918 242.33994 -1231.18912 293.50423 DYNA PROP> 22.49706 -987.31229 250.40468 1.53689 397.24596 DYNA INTERN> 78.24737 122.47387 0.00000 43.55100 37.64221 DYNA EXTERN> -175.41018 -1189.47625 0.00000 -148.21715 0.00000 DYNA PRESS> 0.00000 -264.83064 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 -989.97643 238.62559 -1228.60202 289.00567 DYNA PROP> 20.97303 -987.10980 245.43436 2.86663 535.42289 DYNA INTERN> 81.13691 114.03474 0.00000 46.43687 35.44279 DYNA EXTERN> -168.77259 -1187.20255 0.00000 -149.67818 0.00000 DYNA PRESS> 0.00000 -356.94859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99090 OLD TEMPERATURE - 289.0057 NEW TEMPERATURE - 283.7689 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.6591074 VELOCITY : 2.00294128E-14 5.04333825E-15 7.85396581E-03 ANGULAR MOMENTUM : -199.25223 137.35555 -5.95695553E-10 KINETIC ENERGY : 0.10847779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62800 233.97402 -1228.60202 283.37204 DYNA PROP> 20.97303 -992.36030 240.78116 2.26770 534.83524 DYNA INTERN> 81.13691 114.03474 0.00000 46.43687 35.44279 DYNA EXTERN> -168.77259 -1187.20255 0.00000 -149.67818 0.00000 DYNA PRESS> 0.00000 -356.55682 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 -993.91189 239.24212 -1233.15401 289.75238 DYNA PROP> 21.92784 -991.93122 246.82785 1.98066 10.80132 DYNA INTERN> 86.01133 109.68694 0.00000 41.52231 40.90535 DYNA EXTERN> -176.11681 -1184.96298 0.00000 -150.20015 0.00000 DYNA PRESS> 0.00000 -7.20088 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 -994.34375 241.42730 -1235.77105 292.39890 DYNA PROP> 21.39238 -991.91657 248.42892 2.42718 324.22536 DYNA INTERN> 77.55297 121.61960 0.00000 46.96779 27.60295 DYNA EXTERN> -166.06514 -1196.70385 0.00000 -146.74538 0.00000 DYNA PRESS> 0.00000 -216.15024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.34375 241.42730 -1235.77105 292.39890 DYNA PROP> 21.39238 -992.38801 248.42892 1.95574 324.22536 DYNA INTERN> 77.55297 121.61960 0.00000 46.96779 27.60295 DYNA EXTERN> -166.06514 -1196.70385 0.00000 -146.74538 0.00000 DYNA PRESS> 0.00000 -216.15024 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 -993.81708 228.78480 -1222.60188 277.08724 DYNA PROP> 22.18253 -991.96246 236.26577 1.85462 -113.14732 DYNA INTERN> 84.73718 116.96509 0.00000 41.98699 44.82036 DYNA EXTERN> -179.06674 -1184.67821 0.00000 -147.36654 0.00000 DYNA PRESS> 0.00000 75.43155 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 -993.87041 226.76972 -1220.64012 274.64672 DYNA PROP> 22.20275 -992.04207 234.15093 1.82833 169.64667 DYNA INTERN> 87.00654 120.53676 0.00000 42.93490 36.20981 DYNA EXTERN> -180.58963 -1174.82016 0.00000 -151.91834 0.00000 DYNA PRESS> 0.00000 -113.09778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.87041 226.76972 -1220.64012 274.64672 DYNA PROP> 22.20275 -992.87907 234.15093 0.99133 169.64667 DYNA INTERN> 87.00654 120.53676 0.00000 42.93490 36.20981 DYNA EXTERN> -180.58963 -1174.82016 0.00000 -151.91834 0.00000 DYNA PRESS> 0.00000 -113.09778 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 -994.31069 246.49694 -1240.80763 298.53887 DYNA PROP> 21.85874 -992.03506 253.62754 2.27563 725.38190 DYNA INTERN> 86.58166 114.87878 0.00000 40.88409 26.86426 DYNA EXTERN> -175.48929 -1181.63189 0.00000 -152.89524 0.00000 DYNA PRESS> 0.00000 -483.58794 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 -994.57458 238.74465 -1233.31923 289.14987 DYNA PROP> 20.95682 -992.02922 245.53463 2.54535 334.83721 DYNA INTERN> 83.25707 109.61924 0.00000 40.84445 32.66398 DYNA EXTERN> -169.33310 -1177.55409 0.00000 -152.81678 0.00000 DYNA PRESS> 0.00000 -223.22480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.44971 246.74089 -1239.19060 298.83433 AVER PROP> 21.54142 -990.06904 253.87934 2.38067 243.06240 AVER INTERN> 82.83890 110.04425 0.00000 40.67688 37.55773 AVER EXTERN> -176.61167 -1184.62832 0.00000 -149.06838 0.00000 AVER PRESS> 0.00000 -162.04160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 266.00000 2.30269 8.57258 8.65835 10.38247 FLUC PROP> 0.68634 2.31381 8.37331 0.42202 279.69875 FLUC INTERN> 6.25649 7.41505 0.00000 5.25093 4.45237 FLUC EXTERN> 7.29257 5.87819 0.00000 2.25163 0.00000 FLUC PRESS> 0.00000 186.46584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.85166606E-03 -6.85166606E-03 E AT STEP 0 : -986.63979 -986.63979 CORR. COEFFICIENT : -0.85482430 -0.85482430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.57458 238.74465 -1233.31923 289.14987 DYNA PROP> 20.95682 -990.30847 245.53463 4.26611 334.83721 DYNA INTERN> 83.25707 109.61924 0.00000 40.84445 32.66398 DYNA EXTERN> -169.33310 -1177.55409 0.00000 -152.81678 0.00000 DYNA PRESS> 0.00000 -223.22480 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 -994.30174 252.67870 -1246.98044 306.02577 DYNA PROP> 21.90088 -992.05049 259.68119 2.25126 415.16582 DYNA INTERN> 85.94322 103.48448 0.00000 38.06584 29.14417 DYNA EXTERN> -181.75956 -1166.19721 0.00000 -155.66137 0.00000 DYNA PRESS> 0.00000 -276.77721 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 -994.03639 248.48362 -1242.52000 300.94499 DYNA PROP> 22.08472 -992.09391 255.76541 1.94248 551.72597 DYNA INTERN> 86.88060 101.85142 0.00000 35.19892 37.82249 DYNA EXTERN> -167.22624 -1182.10395 0.00000 -154.94324 0.00000 DYNA PRESS> 0.00000 -367.81732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03639 248.48362 -1242.52000 300.94499 DYNA PROP> 22.08472 -994.66598 255.76541 -0.62959 551.72597 DYNA INTERN> 86.88060 101.85142 0.00000 35.19892 37.82249 DYNA EXTERN> -167.22624 -1182.10395 0.00000 -154.94324 0.00000 DYNA PRESS> 0.00000 -367.81732 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 -994.72925 259.73758 -1254.46683 314.57496 DYNA PROP> 20.24236 -991.98872 266.17847 2.74053 562.01417 DYNA INTERN> 79.63242 104.79981 0.00000 38.27207 28.08554 DYNA EXTERN> -168.48641 -1184.41180 0.00000 -152.35847 0.00000 DYNA PRESS> 0.00000 -374.67612 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 -994.54031 241.35974 -1235.90005 292.31708 DYNA PROP> 20.41853 -992.01706 247.95674 2.52325 -114.19993 DYNA INTERN> 81.85586 121.92578 0.00000 41.08416 28.84653 DYNA EXTERN> -174.08084 -1185.15596 0.00000 -150.37557 0.00000 DYNA PRESS> 0.00000 76.13329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54031 241.35974 -1235.90005 292.31708 DYNA PROP> 20.41853 -996.78486 247.95674 -2.24455 -114.19993 DYNA INTERN> 81.85586 121.92578 0.00000 41.08416 28.84653 DYNA EXTERN> -174.08084 -1185.15596 0.00000 -150.37557 0.00000 DYNA PRESS> 0.00000 76.13329 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 -994.23685 242.22085 -1236.45770 293.35999 DYNA PROP> 21.24354 -992.04127 249.09010 2.19558 531.73951 DYNA INTERN> 81.48999 106.44679 0.00000 32.65455 33.72136 DYNA EXTERN> -159.46903 -1178.93598 0.00000 -152.36538 0.00000 DYNA PRESS> 0.00000 -354.49301 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 -994.25435 247.07159 -1241.32594 299.23485 DYNA PROP> 21.11418 -991.92939 253.93045 2.32497 880.87314 DYNA INTERN> 81.52499 102.52440 0.00000 48.44973 32.53535 DYNA EXTERN> -178.35072 -1175.69775 0.00000 -152.31194 0.00000 DYNA PRESS> 0.00000 -587.24876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.25435 247.07159 -1241.32594 299.23485 DYNA PROP> 21.11418 -989.36471 253.93045 4.88964 880.87314 DYNA INTERN> 81.52499 102.52440 0.00000 48.44973 32.53535 DYNA EXTERN> -178.35072 -1175.69775 0.00000 -152.31194 0.00000 DYNA PRESS> 0.00000 -587.24876 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 -993.76611 225.38255 -1219.14866 272.96669 DYNA PROP> 22.45153 -992.04240 232.90843 1.72371 -236.96455 DYNA INTERN> 83.28634 116.36129 0.00000 44.55281 38.32927 DYNA EXTERN> -169.67894 -1181.74557 0.00000 -150.25384 0.00000 DYNA PRESS> 0.00000 157.97636 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 -994.38857 241.67155 -1236.06011 292.69472 DYNA PROP> 22.03135 -991.95570 248.76262 2.43287 738.31082 DYNA INTERN> 91.00859 104.94195 0.00000 36.74025 37.23939 DYNA EXTERN> -163.02622 -1192.32023 0.00000 -150.64385 0.00000 DYNA PRESS> 0.00000 -492.20722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38857 241.67155 -1236.06011 292.69472 DYNA PROP> 22.03135 -989.20141 248.76262 5.18715 738.31082 DYNA INTERN> 91.00859 104.94195 0.00000 36.74025 37.23939 DYNA EXTERN> -163.02622 -1192.32023 0.00000 -150.64385 0.00000 DYNA PRESS> 0.00000 -492.20722 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 -993.98660 245.36373 -1239.35033 297.16641 DYNA PROP> 22.19805 -992.12131 252.87465 1.86529 88.99099 DYNA INTERN> 82.92499 106.95291 0.00000 34.53083 38.74850 DYNA EXTERN> -178.21720 -1171.48613 0.00000 -152.80423 0.00000 DYNA PRESS> 0.00000 -59.32733 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 -994.63896 257.32755 -1251.96650 311.65611 DYNA PROP> 20.76674 -991.90142 264.01196 2.73754 -33.11826 DYNA INTERN> 75.29077 97.38533 0.00000 37.80416 37.11310 DYNA EXTERN> -173.81925 -1173.22846 0.00000 -152.51216 0.00000 DYNA PRESS> 0.00000 22.07884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.32156 245.02485 -1239.34641 296.75599 AVER PROP> 21.20767 -992.00651 251.97034 2.31505 253.08923 AVER INTERN> 80.29153 109.67896 0.00000 37.03480 36.06910 AVER EXTERN> -172.91882 -1177.12820 0.00000 -152.37378 0.00000 AVER PRESS> 0.00000 -168.72615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 268.00000 0.36622 9.15026 9.38009 11.08211 FLUC PROP> 0.64910 0.04954 8.93847 0.39525 307.14033 FLUC INTERN> 6.26702 7.40801 0.00000 5.40936 4.40919 FLUC EXTERN> 6.40368 7.82102 0.00000 1.59870 0.00000 FLUC PRESS> 0.00000 204.76022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33594001E-05 1.33594001E-05 E AT STEP 0 : -992.01320 -992.01320 CORR. COEFFICIENT : 7.78453748E-02 7.78453748E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.63896 257.32755 -1251.96650 311.65611 DYNA PROP> 20.76674 -990.92331 264.01196 3.71565 -33.11826 DYNA INTERN> 75.29077 97.38533 0.00000 37.80416 37.11310 DYNA EXTERN> -173.81925 -1173.22846 0.00000 -152.51216 0.00000 DYNA PRESS> 0.00000 22.07884 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 -994.56290 253.49310 -1248.05600 307.01211 DYNA PROP> 20.76632 -991.97902 260.24627 2.58388 376.74904 DYNA INTERN> 72.73574 108.49709 0.00000 33.83594 36.32853 DYNA EXTERN> -175.70073 -1170.74645 0.00000 -153.00612 0.00000 DYNA PRESS> 0.00000 -251.16603 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 -994.00402 232.46712 -1226.47114 281.54699 DYNA PROP> 21.64363 -992.06519 239.69584 1.93883 122.10456 DYNA INTERN> 80.66269 117.84560 0.00000 40.87283 33.89625 DYNA EXTERN> -169.93803 -1177.42981 0.00000 -152.38068 0.00000 DYNA PRESS> 0.00000 -81.40304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00402 232.46712 -1226.47114 281.54699 DYNA PROP> 21.64363 -991.24276 239.69584 2.76126 122.10456 DYNA INTERN> 80.66269 117.84560 0.00000 40.87283 33.89625 DYNA EXTERN> -169.93803 -1177.42981 0.00000 -152.38068 0.00000 DYNA PRESS> 0.00000 -81.40304 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 -994.14743 236.61308 -1230.76051 286.56828 DYNA PROP> 21.83987 -992.00973 243.52601 2.13770 464.20259 DYNA INTERN> 99.56990 98.49675 0.00000 37.31895 35.38103 DYNA EXTERN> -176.00384 -1172.43414 0.00000 -153.08915 0.00000 DYNA PRESS> 0.00000 -309.46839 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 -994.21757 248.16431 -1242.38188 300.55827 DYNA PROP> 21.47293 -992.05280 255.04680 2.16477 517.64054 DYNA INTERN> 84.68979 105.54298 0.00000 36.79486 33.93191 DYNA EXTERN> -181.03498 -1169.52134 0.00000 -152.78510 0.00000 DYNA PRESS> 0.00000 -345.09369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.21757 248.16431 -1242.38188 300.55827 DYNA PROP> 21.47293 -991.80402 255.04680 2.41354 517.64054 DYNA INTERN> 84.68979 105.54298 0.00000 36.79486 33.93191 DYNA EXTERN> -181.03498 -1169.52134 0.00000 -152.78510 0.00000 DYNA PRESS> 0.00000 -345.09369 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 -994.05080 250.02227 -1244.07307 302.80850 DYNA PROP> 21.88225 -992.03853 257.28859 2.01227 262.75458 DYNA INTERN> 77.00886 122.67725 0.00000 36.06045 41.84329 DYNA EXTERN> -182.93353 -1185.91487 0.00000 -152.81453 0.00000 DYNA PRESS> 0.00000 -175.16972 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 -994.01643 238.42990 -1232.44634 288.76868 DYNA PROP> 22.18967 -991.82976 245.61522 2.18668 63.96474 DYNA INTERN> 92.44205 100.23147 0.00000 42.32027 37.71325 DYNA EXTERN> -171.34981 -1182.86981 0.00000 -150.93375 0.00000 DYNA PRESS> 0.00000 -42.64316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.01643 238.42990 -1232.44634 288.76868 DYNA PROP> 22.18967 -990.26077 245.61522 3.75566 63.96474 DYNA INTERN> 92.44205 100.23147 0.00000 42.32027 37.71325 DYNA EXTERN> -171.34981 -1182.86981 0.00000 -150.93375 0.00000 DYNA PRESS> 0.00000 -42.64316 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 -994.69788 245.88629 -1240.58417 297.79931 DYNA PROP> 20.82326 -991.69320 252.49133 3.00468 845.40483 DYNA INTERN> 83.13682 106.68711 0.00000 40.80804 38.43736 DYNA EXTERN> -174.54090 -1186.97522 0.00000 -148.13739 0.00000 DYNA PRESS> 0.00000 -563.60322 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 -994.43464 256.52947 -1250.96412 310.68954 DYNA PROP> 21.72518 -991.82882 263.60340 2.60582 403.86710 DYNA INTERN> 86.09339 88.80197 0.00000 37.02878 31.58300 DYNA EXTERN> -177.17934 -1168.10636 0.00000 -149.18556 0.00000 DYNA PRESS> 0.00000 -269.24473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.43464 256.52947 -1250.96412 310.68954 DYNA PROP> 21.72518 -992.79807 263.60340 1.63658 403.86710 DYNA INTERN> 86.09339 88.80197 0.00000 37.02878 31.58300 DYNA EXTERN> -177.17934 -1168.10636 0.00000 -149.18556 0.00000 DYNA PRESS> 0.00000 -269.24473 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 -994.48755 247.83762 -1242.32517 300.16261 DYNA PROP> 20.92257 -991.70546 254.44775 2.78209 29.27633 DYNA INTERN> 69.70092 119.78710 0.00000 34.20202 33.80655 DYNA EXTERN> -180.87555 -1172.40982 0.00000 -146.53638 0.00000 DYNA PRESS> 0.00000 -19.51755 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 -994.94003 262.33962 -1257.27965 317.72636 DYNA PROP> 20.58724 -991.77540 268.56439 3.16463 -285.88586 DYNA INTERN> 77.68789 103.02973 0.00000 41.55131 26.88992 DYNA EXTERN> -173.01368 -1186.97795 0.00000 -146.44686 0.00000 DYNA PRESS> 0.00000 190.59057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.21901 245.70495 -1239.92395 297.57967 AVER PROP> 21.33056 -991.89695 252.67150 2.32206 245.75632 AVER INTERN> 81.22761 109.81418 0.00000 37.00832 35.87523 AVER EXTERN> -177.13415 -1176.07095 0.00000 -150.64419 0.00000 AVER PRESS> 0.00000 -163.83754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 270.00000 0.34231 8.91778 9.12423 10.80055 FLUC PROP> 0.59877 0.11006 8.72567 0.36331 262.42012 FLUC INTERN> 6.13204 7.35734 0.00000 3.56598 4.07959 FLUC EXTERN> 6.90778 7.21540 0.00000 2.46143 0.00000 FLUC PRESS> 0.00000 174.94674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01220683E-04 3.01220683E-04 E AT STEP 0 : -992.04771 -992.04771 CORR. COEFFICIENT : 0.79005260 0.79005260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.94003 262.33962 -1257.27965 317.72636 DYNA PROP> 20.58724 -992.50905 268.56439 2.43097 -285.88586 DYNA INTERN> 77.68789 103.02973 0.00000 41.55131 26.88992 DYNA EXTERN> -173.01368 -1186.97795 0.00000 -146.44686 0.00000 DYNA PRESS> 0.00000 190.59057 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 -994.30476 238.99174 -1233.29650 289.44913 DYNA PROP> 21.20084 -991.91628 245.88833 2.38848 312.54986 DYNA INTERN> 78.94596 114.60816 0.00000 44.60496 35.98727 DYNA EXTERN> -177.93689 -1177.89525 0.00000 -151.61070 0.00000 DYNA PRESS> 0.00000 -208.36657 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 -994.37394 233.35890 -1227.73284 282.62705 DYNA PROP> 21.04387 -991.94799 240.22816 2.42595 698.98001 DYNA INTERN> 82.96899 101.99362 0.00000 42.87556 34.57136 DYNA EXTERN> -178.71698 -1155.71152 0.00000 -155.71389 0.00000 DYNA PRESS> 0.00000 -465.98667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.37394 233.35890 -1227.73284 282.62705 DYNA PROP> 21.04387 -991.35791 240.22816 3.01603 698.98001 DYNA INTERN> 82.96899 101.99362 0.00000 42.87556 34.57136 DYNA EXTERN> -178.71698 -1155.71152 0.00000 -155.71389 0.00000 DYNA PRESS> 0.00000 -465.98667 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 -994.32454 238.19166 -1232.51621 288.48014 DYNA PROP> 20.48364 -991.79642 244.73576 2.52812 440.13623 DYNA INTERN> 75.24423 113.08726 0.00000 39.07074 37.20368 DYNA EXTERN> -176.59202 -1169.88635 0.00000 -150.64375 0.00000 DYNA PRESS> 0.00000 -293.42415 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 -994.30868 248.12241 -1242.43109 300.50753 DYNA PROP> 20.49573 -991.68610 254.44857 2.62258 -102.47275 DYNA INTERN> 75.97373 112.78335 0.00000 33.17118 36.15748 DYNA EXTERN> -176.51468 -1177.19873 0.00000 -146.80341 0.00000 DYNA PRESS> 0.00000 68.31517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30868 248.12241 -1242.43109 300.50753 DYNA PROP> 20.49573 -993.35624 254.44857 0.95244 -102.47275 DYNA INTERN> 75.97373 112.78335 0.00000 33.17118 36.15748 DYNA EXTERN> -176.51468 -1177.19873 0.00000 -146.80341 0.00000 DYNA PRESS> 0.00000 68.31517 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 -994.41514 258.22791 -1252.64304 312.74655 DYNA PROP> 20.25919 -991.54990 264.46464 2.86523 330.66493 DYNA INTERN> 74.75813 100.13390 0.00000 42.45883 30.39021 DYNA EXTERN> -175.66309 -1182.40600 0.00000 -142.31502 0.00000 DYNA PRESS> 0.00000 -220.44329 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 -994.67968 251.71064 -1246.39032 304.85332 DYNA PROP> 19.69671 -991.52736 257.75471 3.15232 217.36319 DYNA INTERN> 75.25020 116.47688 0.00000 37.81225 35.42485 DYNA EXTERN> -184.86032 -1184.12617 0.00000 -142.36801 0.00000 DYNA PRESS> 0.00000 -144.90879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.67968 251.71064 -1246.39032 304.85332 DYNA PROP> 19.69671 -991.32319 257.75471 3.35649 217.36319 DYNA INTERN> 75.25020 116.47688 0.00000 37.81225 35.42485 DYNA EXTERN> -184.86032 -1184.12617 0.00000 -142.36801 0.00000 DYNA PRESS> 0.00000 -144.90879 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 -993.91191 258.92841 -1252.84032 313.59496 DYNA PROP> 21.17036 -991.66624 265.76496 2.24567 -56.92013 DYNA INTERN> 71.48204 101.73724 0.00000 43.34486 37.95239 DYNA EXTERN> -195.69863 -1171.01462 0.00000 -140.64361 0.00000 DYNA PRESS> 0.00000 37.94675 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 -994.30045 255.15511 -1249.45556 309.02501 DYNA PROP> 20.88330 -991.84039 261.77835 2.46006 80.75060 DYNA INTERN> 75.81591 97.80759 0.00000 35.73678 36.68781 DYNA EXTERN> -169.97874 -1176.95071 0.00000 -148.57419 0.00000 DYNA PRESS> 0.00000 -53.83374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30045 255.15511 -1249.45556 309.02501 DYNA PROP> 20.88330 -991.54988 261.77835 2.75057 80.75060 DYNA INTERN> 75.81591 97.80759 0.00000 35.73678 36.68781 DYNA EXTERN> -169.97874 -1176.95071 0.00000 -148.57419 0.00000 DYNA PRESS> 0.00000 -53.83374 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 -993.64093 243.79565 -1237.43658 295.26728 DYNA PROP> 21.56627 -991.96071 251.24173 1.68021 223.90432 DYNA INTERN> 80.76846 115.54171 0.00000 37.45392 33.60488 DYNA EXTERN> -173.81464 -1177.55270 0.00000 -153.43822 0.00000 DYNA PRESS> 0.00000 -149.26955 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 -994.11259 240.36262 -1234.47522 291.10944 DYNA PROP> 21.05049 -991.87736 247.40340 2.23523 326.19696 DYNA INTERN> 72.59482 122.33853 0.00000 42.83339 40.21062 DYNA EXTERN> -183.13662 -1175.11669 0.00000 -154.19927 0.00000 DYNA PRESS> 0.00000 -217.46464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.07052 244.01214 -1238.08266 295.52948 AVER PROP> 21.13566 -991.78614 250.86717 2.28438 264.31746 AVER INTERN> 78.59743 110.49409 0.00000 39.56500 35.46059 AVER EXTERN> -178.61122 -1175.19793 0.00000 -148.39062 0.00000 AVER PRESS> 0.00000 -176.21164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 272.00000 0.38280 8.06459 8.28514 9.76724 FLUC PROP> 0.61054 0.13901 7.84172 0.38598 248.97105 FLUC INTERN> 5.98736 7.22205 0.00000 4.02167 3.97584 FLUC EXTERN> 5.95902 8.05060 0.00000 5.03661 0.00000 FLUC PRESS> 0.00000 165.98070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.07305189E-05 8.07305189E-05 E AT STEP 0 : -991.82655 -991.82655 CORR. COEFFICIENT : 0.16764352 0.16764352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.11259 240.36262 -1234.47522 291.10944 DYNA PROP> 21.05049 -991.65417 247.40340 2.45842 326.19696 DYNA INTERN> 72.59482 122.33853 0.00000 42.83339 40.21062 DYNA EXTERN> -183.13662 -1175.11669 0.00000 -154.19927 0.00000 DYNA PRESS> 0.00000 -217.46464 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 -994.32354 268.30810 -1262.63164 324.95494 DYNA PROP> 20.60387 -991.79970 275.02301 2.52384 499.39030 DYNA INTERN> 74.10774 111.26044 0.00000 35.31268 35.14327 DYNA EXTERN> -188.97982 -1180.23066 0.00000 -149.24530 0.00000 DYNA PRESS> 0.00000 -332.92686 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 -994.35789 250.41764 -1244.77553 303.28734 DYNA PROP> 21.12749 -991.65259 257.07252 2.70530 450.89618 DYNA INTERN> 86.19803 100.19271 0.00000 39.21228 41.57329 DYNA EXTERN> -178.20147 -1187.17099 0.00000 -146.57938 0.00000 DYNA PRESS> 0.00000 -300.59745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35789 250.41764 -1244.77553 303.28734 DYNA PROP> 21.12749 -990.79637 257.07252 3.56152 450.89618 DYNA INTERN> 86.19803 100.19271 0.00000 39.21228 41.57329 DYNA EXTERN> -178.20147 -1187.17099 0.00000 -146.57938 0.00000 DYNA PRESS> 0.00000 -300.59745 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 -994.08007 239.47078 -1233.55085 290.02931 DYNA PROP> 21.32252 -991.78771 246.37350 2.29236 539.73997 DYNA INTERN> 85.14959 102.92308 0.00000 45.75128 39.91111 DYNA EXTERN> -170.17486 -1189.74997 0.00000 -147.36108 0.00000 DYNA PRESS> 0.00000 -359.82664 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 -994.19131 239.88347 -1234.07478 290.52913 DYNA PROP> 21.10976 -991.70413 246.70717 2.48718 388.22265 DYNA INTERN> 83.95537 108.77042 0.00000 44.41840 35.26300 DYNA EXTERN> -174.11209 -1179.28956 0.00000 -153.08034 0.00000 DYNA PRESS> 0.00000 -258.81510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.19131 239.88347 -1234.07478 290.52913 DYNA PROP> 21.10976 -992.14939 246.70717 2.04192 388.22265 DYNA INTERN> 83.95537 108.77042 0.00000 44.41840 35.26300 DYNA EXTERN> -174.11209 -1179.28956 0.00000 -153.08034 0.00000 DYNA PRESS> 0.00000 -258.81510 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 -993.81817 242.47003 -1236.28821 293.66178 DYNA PROP> 21.98538 -991.76595 249.61976 2.05223 38.73871 DYNA INTERN> 84.00311 116.98368 0.00000 32.64587 36.60960 DYNA EXTERN> -166.90820 -1188.45746 0.00000 -151.16482 0.00000 DYNA PRESS> 0.00000 -25.82580 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 -993.82933 228.59391 -1222.42324 276.85605 DYNA PROP> 21.47208 -991.79642 235.85541 2.03291 394.74322 DYNA INTERN> 90.10847 114.11747 0.00000 40.19792 36.45706 DYNA EXTERN> -174.74228 -1175.82769 0.00000 -152.73419 0.00000 DYNA PRESS> 0.00000 -263.16214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.82933 228.59391 -1222.42324 276.85605 DYNA PROP> 21.47208 -991.49590 235.85541 2.33343 394.74322 DYNA INTERN> 90.10847 114.11747 0.00000 40.19792 36.45706 DYNA EXTERN> -174.74228 -1175.82769 0.00000 -152.73419 0.00000 DYNA PRESS> 0.00000 -263.16214 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 -995.14210 255.08159 -1250.22369 308.93597 DYNA PROP> 20.00005 -991.78179 261.20767 3.36031 398.93268 DYNA INTERN> 68.83838 103.76413 0.00000 43.87936 35.23903 DYNA EXTERN> -162.33141 -1185.82342 0.00000 -153.78977 0.00000 DYNA PRESS> 0.00000 -265.95512 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 -993.95773 238.86006 -1232.81779 289.28965 DYNA PROP> 21.62922 -991.92387 246.08355 2.03386 216.86916 DYNA INTERN> 82.47222 107.10150 0.00000 40.01748 41.88517 DYNA EXTERN> -174.77037 -1175.25280 0.00000 -154.27099 0.00000 DYNA PRESS> 0.00000 -144.57944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.95773 238.86006 -1232.81779 289.28965 DYNA PROP> 21.62922 -990.95184 246.08355 3.00589 216.86916 DYNA INTERN> 82.47222 107.10150 0.00000 40.01748 41.88517 DYNA EXTERN> -174.77037 -1175.25280 0.00000 -154.27099 0.00000 DYNA PRESS> 0.00000 -144.57944 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 -994.42105 237.45976 -1231.88081 287.59371 DYNA PROP> 21.11039 -991.80325 244.27296 2.61780 635.78566 DYNA INTERN> 87.50024 111.71047 0.00000 42.50973 36.38563 DYNA EXTERN> -171.37576 -1189.19704 0.00000 -149.41408 0.00000 DYNA PRESS> 0.00000 -423.85711 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 -993.62349 235.35599 -1228.97948 285.04578 DYNA PROP> 22.22970 -991.84933 242.87153 1.77416 -2.78989 DYNA INTERN> 85.91593 113.21347 0.00000 41.15856 35.66503 DYNA EXTERN> -176.74060 -1184.19311 0.00000 -143.99876 0.00000 DYNA PRESS> 0.00000 1.85993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.11413 245.87295 -1239.98709 297.78315 AVER PROP> 21.24337 -991.79504 252.83094 2.31909 254.96529 AVER INTERN> 81.01709 111.20005 0.00000 39.30582 36.40590 AVER EXTERN> -175.48397 -1182.00451 0.00000 -150.42747 0.00000 AVER PRESS> 0.00000 -169.97686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 274.00000 0.38934 8.94108 9.17942 10.82878 FLUC PROP> 0.65715 0.07103 8.71480 0.41766 265.08803 FLUC INTERN> 6.75920 7.57187 0.00000 4.15127 4.04180 FLUC EXTERN> 6.70638 7.23651 0.00000 3.01420 0.00000 FLUC PRESS> 0.00000 176.72535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.74613185E-05 -8.74613185E-05 E AT STEP 0 : -991.75127 -991.75127 CORR. COEFFICIENT : -0.35544764 -0.35544764 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.62349 235.35599 -1228.97948 285.04578 DYNA PROP> 22.22970 -990.76047 242.87153 2.86303 -2.78989 DYNA INTERN> 85.91593 113.21347 0.00000 41.15856 35.66503 DYNA EXTERN> -176.74060 -1184.19311 0.00000 -143.99876 0.00000 DYNA PRESS> 0.00000 1.85993 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 -993.87331 245.49628 -1239.36959 297.32695 DYNA PROP> 21.79054 -991.78151 252.79562 2.09180 -153.60917 DYNA INTERN> 84.21585 113.70927 0.00000 36.85214 35.79778 DYNA EXTERN> -182.02584 -1184.81256 0.00000 -143.10624 0.00000 DYNA PRESS> 0.00000 102.40611 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 -993.87270 237.30842 -1231.18112 287.41042 DYNA PROP> 21.76533 -991.76620 244.87701 2.10649 741.08901 DYNA INTERN> 83.54862 120.72262 0.00000 31.10191 37.96740 DYNA EXTERN> -181.26362 -1179.06781 0.00000 -144.19024 0.00000 DYNA PRESS> 0.00000 -494.05934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137200 274.40000 -993.87270 237.30842 -1231.18112 287.41042 DYNA PROP> 21.76533 -990.69934 244.87701 3.17335 741.08901 DYNA INTERN> 83.54862 120.72262 0.00000 31.10191 37.96740 DYNA EXTERN> -181.26362 -1179.06781 0.00000 -144.19024 0.00000 DYNA PRESS> 0.00000 -494.05934 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 -993.92569 235.21066 -1229.13634 284.86976 DYNA PROP> 21.46869 -991.77032 242.40251 2.15537 580.39580 DYNA INTERN> 84.14904 105.04742 0.00000 36.94338 45.67902 DYNA EXTERN> -184.90877 -1170.30236 0.00000 -145.74407 0.00000 DYNA PRESS> 0.00000 -386.93053 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 -993.55471 217.79831 -1211.35302 263.78122 DYNA PROP> 22.18970 -991.87051 225.23297 1.68420 105.58208 DYNA INTERN> 93.29379 108.54637 0.00000 48.30257 44.03423 DYNA EXTERN> -169.31873 -1189.91155 0.00000 -146.29970 0.00000 DYNA PRESS> 0.00000 -70.38805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.55471 217.79831 -1211.35302 263.78122 DYNA PROP> 22.18970 -992.17094 225.23297 1.38377 105.58208 DYNA INTERN> 93.29379 108.54637 0.00000 48.30257 44.03423 DYNA EXTERN> -169.31873 -1189.91155 0.00000 -146.29970 0.00000 DYNA PRESS> 0.00000 -70.38805 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 -994.18021 245.93367 -1240.11388 297.85669 DYNA PROP> 20.60861 -991.77237 252.64635 2.40783 478.14025 DYNA INTERN> 75.48943 119.52389 0.00000 43.73828 33.12643 DYNA EXTERN> -184.11020 -1182.86911 0.00000 -145.01261 0.00000 DYNA PRESS> 0.00000 -318.76017 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 -993.91403 254.14657 -1248.06060 307.80354 DYNA PROP> 21.14877 -991.75709 261.29754 2.15694 105.59827 DYNA INTERN> 76.57725 113.70021 0.00000 33.39729 41.45326 DYNA EXTERN> -178.22462 -1191.74660 0.00000 -143.21740 0.00000 DYNA PRESS> 0.00000 -70.39885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91403 254.14657 -1248.06060 307.80354 DYNA PROP> 21.14877 -989.92455 261.29754 3.98948 105.59827 DYNA INTERN> 76.57725 113.70021 0.00000 33.39729 41.45326 DYNA EXTERN> -178.22462 -1191.74660 0.00000 -143.21740 0.00000 DYNA PRESS> 0.00000 -70.39885 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 -994.32144 252.19193 -1246.51337 305.43623 DYNA PROP> 20.59624 -991.75162 258.77232 2.56982 211.74767 DYNA INTERN> 77.90285 109.90914 0.00000 38.38106 35.92153 DYNA EXTERN> -174.64637 -1190.75003 0.00000 -143.23155 0.00000 DYNA PRESS> 0.00000 -141.16511 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 -994.00764 245.30172 -1239.30935 297.09131 DYNA PROP> 21.19941 -991.71025 252.10511 2.29738 366.22620 DYNA INTERN> 87.82187 109.65473 0.00000 32.93353 37.93757 DYNA EXTERN> -172.34672 -1190.30815 0.00000 -145.00218 0.00000 DYNA PRESS> 0.00000 -244.15080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00764 245.30172 -1239.30935 297.09131 DYNA PROP> 21.19941 -991.86072 252.10511 2.14692 366.22620 DYNA INTERN> 87.82187 109.65473 0.00000 32.93353 37.93757 DYNA EXTERN> -172.34672 -1190.30815 0.00000 -145.00218 0.00000 DYNA PRESS> 0.00000 -244.15080 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 -994.54909 247.16428 -1241.71337 299.34711 DYNA PROP> 20.25366 -991.72387 253.42996 2.82522 280.55498 DYNA INTERN> 82.52625 104.32669 0.00000 34.93151 50.96533 DYNA EXTERN> -179.37545 -1185.63073 0.00000 -149.45697 0.00000 DYNA PRESS> 0.00000 -187.03665 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 -994.21160 244.27805 -1238.48965 295.85152 DYNA PROP> 21.12496 -991.79388 250.95009 2.41773 479.27118 DYNA INTERN> 82.20063 106.34293 0.00000 40.53651 38.66064 DYNA EXTERN> -167.83576 -1186.39957 0.00000 -151.99502 0.00000 DYNA PRESS> 0.00000 -319.51412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.07719 245.11281 -1239.19000 296.86252 AVER PROP> 21.23658 -991.76212 252.05613 2.31507 244.23172 AVER INTERN> 80.80370 109.27434 0.00000 38.99657 38.60846 AVER EXTERN> -176.11231 -1185.78174 0.00000 -144.97903 0.00000 AVER PRESS> 0.00000 -162.82115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 276.00000 0.32954 7.88304 8.07790 9.54735 FLUC PROP> 0.59227 0.04746 7.67938 0.35672 294.14900 FLUC INTERN> 5.65125 6.70702 0.00000 4.42147 4.20241 FLUC EXTERN> 6.55535 6.97704 0.00000 2.21609 0.00000 FLUC PRESS> 0.00000 196.09933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39852735E-05 1.39852735E-05 E AT STEP 0 : -991.76911 -991.76911 CORR. COEFFICIENT : 8.50653651E-02 8.50653651E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.21160 244.27805 -1238.48965 295.85152 DYNA PROP> 21.12496 -991.15315 250.95009 3.05845 479.27118 DYNA INTERN> 82.20063 106.34293 0.00000 40.53651 38.66064 DYNA EXTERN> -167.83576 -1186.39957 0.00000 -151.99502 0.00000 DYNA PRESS> 0.00000 -319.51412 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 -994.05595 236.57729 -1230.63324 286.52493 DYNA PROP> 21.27119 -991.75926 243.42596 2.29669 263.51654 DYNA INTERN> 82.42648 105.62734 0.00000 39.17813 47.99603 DYNA EXTERN> -174.14193 -1183.38097 0.00000 -148.33833 0.00000 DYNA PRESS> 0.00000 -175.67769 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 -993.81984 238.34471 -1232.16455 288.66550 DYNA PROP> 21.67006 -991.71404 245.51720 2.10580 -86.42564 DYNA INTERN> 82.91050 119.69190 0.00000 41.88583 35.30253 DYNA EXTERN> -171.63955 -1191.09255 0.00000 -149.22320 0.00000 DYNA PRESS> 0.00000 57.61710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81984 238.34471 -1232.16455 288.66550 DYNA PROP> 21.67006 -989.94155 245.51720 3.87829 -86.42564 DYNA INTERN> 82.91050 119.69190 0.00000 41.88583 35.30253 DYNA EXTERN> -171.63955 -1191.09255 0.00000 -149.22320 0.00000 DYNA PRESS> 0.00000 57.61710 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 -993.88379 236.48534 -1230.36913 286.41356 DYNA PROP> 21.16112 -991.63236 243.40750 2.25143 728.25983 DYNA INTERN> 88.89184 113.14978 0.00000 48.65380 43.12613 DYNA EXTERN> -193.87427 -1179.98608 0.00000 -150.33033 0.00000 DYNA PRESS> 0.00000 -485.50655 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 -993.73533 236.55812 -1230.29345 286.50172 DYNA PROP> 21.23627 -991.61088 243.50032 2.12445 -347.67139 DYNA INTERN> 81.29325 107.79675 0.00000 47.37750 46.07063 DYNA EXTERN> -181.81611 -1183.18787 0.00000 -147.82761 0.00000 DYNA PRESS> 0.00000 231.78093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73533 236.55812 -1230.29345 286.50172 DYNA PROP> 21.23627 -993.13980 243.50032 0.59553 -347.67139 DYNA INTERN> 81.29325 107.79675 0.00000 47.37750 46.07063 DYNA EXTERN> -181.81611 -1183.18787 0.00000 -147.82761 0.00000 DYNA PRESS> 0.00000 231.78093 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 -994.16291 254.32590 -1248.48880 308.02073 DYNA PROP> 20.28986 -991.59342 260.64927 2.56949 99.85955 DYNA INTERN> 80.69762 97.63611 0.00000 41.34876 34.37513 DYNA EXTERN> -175.66867 -1181.03249 0.00000 -145.84526 0.00000 DYNA PRESS> 0.00000 -66.57303 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 -994.16024 256.14266 -1250.30289 310.22105 DYNA PROP> 20.46247 -991.62584 262.56084 2.53439 347.28594 DYNA INTERN> 78.33388 103.07307 0.00000 38.66720 37.06477 DYNA EXTERN> -178.85319 -1183.12254 0.00000 -145.46609 0.00000 DYNA PRESS> 0.00000 -231.52396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.16024 256.14266 -1250.30289 310.22105 DYNA PROP> 20.46247 -995.71275 262.56084 -1.55252 347.28594 DYNA INTERN> 78.33388 103.07307 0.00000 38.66720 37.06477 DYNA EXTERN> -178.85319 -1183.12254 0.00000 -145.46609 0.00000 DYNA PRESS> 0.00000 -231.52396 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 -994.26924 247.79009 -1242.05933 300.10504 DYNA PROP> 20.34883 -991.70363 254.33923 2.56561 116.35694 DYNA INTERN> 75.99999 111.81783 0.00000 39.32378 46.29302 DYNA EXTERN> -184.19132 -1186.42538 0.00000 -144.87725 0.00000 DYNA PRESS> 0.00000 -77.57129 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 -994.35211 245.16289 -1239.51500 296.92318 DYNA PROP> 20.44570 -991.61793 251.68910 2.73417 124.68730 DYNA INTERN> 75.46267 106.95553 0.00000 52.36572 36.02539 DYNA EXTERN> -172.63440 -1191.71490 0.00000 -145.97501 0.00000 DYNA PRESS> 0.00000 -83.12487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35211 245.16289 -1239.51500 296.92318 DYNA PROP> 20.44570 -989.68950 251.68910 4.66261 124.68730 DYNA INTERN> 75.46267 106.95553 0.00000 52.36572 36.02539 DYNA EXTERN> -172.63440 -1191.71490 0.00000 -145.97501 0.00000 DYNA PRESS> 0.00000 -83.12487 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 -993.74344 253.91305 -1247.65649 307.52072 DYNA PROP> 21.37473 -991.84742 260.85218 1.89603 58.52016 DYNA INTERN> 75.05648 105.83132 0.00000 40.85558 37.32771 DYNA EXTERN> -183.47242 -1172.38416 0.00000 -150.87100 0.00000 DYNA PRESS> 0.00000 -39.01344 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 -994.53190 249.42672 -1243.95862 302.08721 DYNA PROP> 20.00323 -991.70649 255.61922 2.82540 288.59009 DYNA INTERN> 71.85272 122.15019 0.00000 33.37210 41.60315 DYNA EXTERN> -183.10178 -1182.18307 0.00000 -147.65193 0.00000 DYNA PRESS> 0.00000 -192.39340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.98222 246.38520 -1240.36742 298.40355 AVER PROP> 21.00762 -991.71099 253.19820 2.27123 249.97293 AVER INTERN> 79.80182 110.24000 0.00000 41.52365 40.67691 AVER EXTERN> -180.60892 -1183.80528 0.00000 -148.19560 0.00000 AVER PRESS> 0.00000 -166.64862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 278.00000 0.37190 8.55486 8.78690 10.36101 FLUC PROP> 0.66295 0.08210 8.32338 0.39647 269.19689 FLUC INTERN> 5.67753 7.03842 0.00000 4.82515 4.88613 FLUC EXTERN> 7.49775 5.54020 0.00000 1.99516 0.00000 FLUC PRESS> 0.00000 179.46459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17914719E-06 2.17914719E-06 E AT STEP 0 : -991.71208 -991.71208 CORR. COEFFICIENT : 7.66233413E-03 7.66233413E-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> 139000 278.00000 -994.53190 249.42672 -1243.95862 302.08721 DYNA PROP> 20.00323 -991.74390 255.61922 2.78799 288.59009 DYNA INTERN> 71.85272 122.15019 0.00000 33.37210 41.60315 DYNA EXTERN> -183.10178 -1182.18307 0.00000 -147.65193 0.00000 DYNA PRESS> 0.00000 -192.39340 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 -993.77026 241.94229 -1235.71255 293.02262 DYNA PROP> 21.84010 -991.78357 249.11663 1.98669 -214.65116 DYNA INTERN> 88.04628 119.45749 0.00000 31.68551 34.58452 DYNA EXTERN> -185.82622 -1176.50589 0.00000 -147.15422 0.00000 DYNA PRESS> 0.00000 143.10078 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 -993.59502 230.14069 -1223.73571 278.72939 DYNA PROP> 21.72726 -991.67766 237.54093 1.91736 -81.59672 DYNA INTERN> 88.65265 119.38624 0.00000 38.03082 35.61228 DYNA EXTERN> -175.35723 -1183.40057 0.00000 -146.65989 0.00000 DYNA PRESS> 0.00000 54.39781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.59502 230.14069 -1223.73571 278.72939 DYNA PROP> 21.72726 -991.37215 237.54093 2.22287 -81.59672 DYNA INTERN> 88.65265 119.38624 0.00000 38.03082 35.61228 DYNA EXTERN> -175.35723 -1183.40057 0.00000 -146.65989 0.00000 DYNA PRESS> 0.00000 54.39781 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 -993.45876 233.03244 -1226.49119 282.23166 DYNA PROP> 22.59085 -991.73724 240.73066 1.72152 314.88834 DYNA INTERN> 91.16902 108.09332 0.00000 42.92888 42.13566 DYNA EXTERN> -180.62892 -1180.97758 0.00000 -149.21157 0.00000 DYNA PRESS> 0.00000 -209.92556 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 -994.94551 254.40536 -1249.35087 308.11697 DYNA PROP> 20.33759 -991.60215 260.72102 3.34336 545.62396 DYNA INTERN> 76.55051 103.42061 0.00000 45.81813 37.42957 DYNA EXTERN> -187.36796 -1173.80203 0.00000 -151.39972 0.00000 DYNA PRESS> 0.00000 -363.74931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.94551 254.40536 -1249.35087 308.11697 DYNA PROP> 20.33759 -992.32397 260.72102 2.62153 545.62396 DYNA INTERN> 76.55051 103.42061 0.00000 45.81813 37.42957 DYNA EXTERN> -187.36796 -1173.80203 0.00000 -151.39972 0.00000 DYNA PRESS> 0.00000 -363.74931 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 -993.61371 243.79958 -1237.41329 295.27203 DYNA PROP> 22.36547 -991.88550 251.43064 1.72821 264.03227 DYNA INTERN> 85.64668 109.28928 0.00000 34.68897 42.01465 DYNA EXTERN> -176.86720 -1181.42450 0.00000 -150.76117 0.00000 DYNA PRESS> 0.00000 -176.02151 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 -994.26895 252.05462 -1246.32357 305.26992 DYNA PROP> 21.62174 -991.77312 259.01648 2.49583 -260.25890 DYNA INTERN> 76.59981 105.90304 0.00000 39.78513 33.93235 DYNA EXTERN> -166.94274 -1187.18922 0.00000 -148.41194 0.00000 DYNA PRESS> 0.00000 173.50593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.26895 252.05462 -1246.32357 305.26992 DYNA PROP> 21.62174 -991.55177 259.01648 2.71718 -260.25890 DYNA INTERN> 76.59981 105.90304 0.00000 39.78513 33.93235 DYNA EXTERN> -166.94274 -1187.18922 0.00000 -148.41194 0.00000 DYNA PRESS> 0.00000 173.50593 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 -994.46344 259.42124 -1253.88469 314.19184 DYNA PROP> 20.97172 -991.77740 266.20374 2.68604 601.83795 DYNA INTERN> 78.46614 105.63454 0.00000 38.04406 37.34255 DYNA EXTERN> -182.78447 -1182.44932 0.00000 -148.13819 0.00000 DYNA PRESS> 0.00000 -401.22530 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 -994.07847 250.64289 -1244.72136 303.56015 DYNA PROP> 22.10336 -991.71503 257.75281 2.36344 147.10481 DYNA INTERN> 91.21345 101.24606 0.00000 25.66469 35.75999 DYNA EXTERN> -175.68233 -1175.22226 0.00000 -147.70098 0.00000 DYNA PRESS> 0.00000 -98.06988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.07847 250.64289 -1244.72136 303.56015 DYNA PROP> 22.10336 -990.74264 257.75281 3.33583 147.10481 DYNA INTERN> 91.21345 101.24606 0.00000 25.66469 35.75999 DYNA EXTERN> -175.68233 -1175.22226 0.00000 -147.70098 0.00000 DYNA PRESS> 0.00000 -98.06988 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 -994.41021 258.72735 -1253.13756 313.35145 DYNA PROP> 20.52387 -991.67591 265.42635 2.73430 354.89904 DYNA INTERN> 81.15993 104.58359 0.00000 36.54832 32.78469 DYNA EXTERN> -183.85082 -1173.12712 0.00000 -151.23615 0.00000 DYNA PRESS> 0.00000 -236.59936 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 -993.39349 233.28811 -1226.68160 282.54131 DYNA PROP> 22.46106 -991.70318 241.04794 1.69031 60.36435 DYNA INTERN> 88.87303 117.65881 0.00000 36.72024 40.68379 DYNA EXTERN> -175.55717 -1186.11108 0.00000 -148.94922 0.00000 DYNA PRESS> 0.00000 -40.24290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.08923 246.10976 -1240.19899 298.06995 AVER PROP> 21.49401 -991.73479 253.17689 2.35444 254.15808 AVER INTERN> 82.01642 109.66453 0.00000 37.89788 39.32381 AVER EXTERN> -178.34637 -1181.80094 0.00000 -148.95432 0.00000 AVER PRESS> 0.00000 -169.43872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 280.00000 0.34790 8.51882 8.75040 10.31736 FLUC PROP> 0.61206 0.07342 8.32087 0.37129 286.85476 FLUC INTERN> 6.30301 7.79547 0.00000 4.98346 4.60287 FLUC EXTERN> 6.83040 6.86054 0.00000 1.97949 0.00000 FLUC PRESS> 0.00000 191.23651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.98812472E-06 2.98812472E-06 E AT STEP 0 : -991.73629 -991.73629 CORR. COEFFICIENT : 1.17489351E-02 1.17489351E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.39349 233.28811 -1226.68160 282.54131 DYNA PROP> 22.46106 -991.19973 241.04794 2.19376 60.36435 DYNA INTERN> 88.87303 117.65881 0.00000 36.72024 40.68379 DYNA EXTERN> -175.55717 -1186.11108 0.00000 -148.94922 0.00000 DYNA PRESS> 0.00000 -40.24290 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 -995.06360 263.34161 -1258.40520 318.93989 DYNA PROP> 19.96492 -991.59853 269.61633 3.46507 -18.04458 DYNA INTERN> 72.69855 114.92909 0.00000 37.12689 24.75545 DYNA EXTERN> -171.30542 -1184.71585 0.00000 -151.89391 0.00000 DYNA PRESS> 0.00000 12.02972 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 -994.44678 256.11377 -1250.56055 310.18606 DYNA PROP> 20.90934 -991.72344 262.92011 2.72334 193.22249 DYNA INTERN> 69.33015 107.81340 0.00000 40.23617 36.00204 DYNA EXTERN> -167.53083 -1184.48338 0.00000 -151.92810 0.00000 DYNA PRESS> 0.00000 -128.81499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44678 256.11377 -1250.56055 310.18606 DYNA PROP> 20.90934 -991.27356 262.92011 3.17322 193.22249 DYNA INTERN> 69.33015 107.81340 0.00000 40.23617 36.00204 DYNA EXTERN> -167.53083 -1184.48338 0.00000 -151.92810 0.00000 DYNA PRESS> 0.00000 -128.81499 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 -994.13235 238.36800 -1232.50036 288.69371 DYNA PROP> 21.25053 -991.78351 245.31828 2.34885 723.07363 DYNA INTERN> 94.49216 105.07023 0.00000 40.26150 30.81023 DYNA EXTERN> -170.54145 -1181.19301 0.00000 -151.40002 0.00000 DYNA PRESS> 0.00000 -482.04908 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 -994.42553 250.63416 -1245.05969 303.54957 DYNA PROP> 21.36459 -991.69696 257.38148 2.72857 259.98373 DYNA INTERN> 79.12652 107.88607 0.00000 34.93948 37.22883 DYNA EXTERN> -164.42327 -1190.87859 0.00000 -148.93873 0.00000 DYNA PRESS> 0.00000 -173.32249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.42553 250.63416 -1245.05969 303.54957 DYNA PROP> 21.36459 -991.97082 257.38148 2.45471 259.98373 DYNA INTERN> 79.12652 107.88607 0.00000 34.93948 37.22883 DYNA EXTERN> -164.42327 -1190.87859 0.00000 -148.93873 0.00000 DYNA PRESS> 0.00000 -173.32249 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 -994.05851 236.30774 -1230.36624 286.19847 DYNA PROP> 20.99727 -991.83359 243.06075 2.22492 254.16260 DYNA INTERN> 83.89851 109.78757 0.00000 47.33586 38.99304 DYNA EXTERN> -174.09328 -1186.82174 0.00000 -149.46621 0.00000 DYNA PRESS> 0.00000 -169.44174 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 -993.80730 247.72439 -1241.53169 300.02547 DYNA PROP> 21.19150 -991.82605 254.62781 1.98125 162.35332 DYNA INTERN> 86.23863 113.32175 0.00000 36.56424 31.87984 DYNA EXTERN> -177.49489 -1183.92612 0.00000 -148.11514 0.00000 DYNA PRESS> 0.00000 -108.23555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80730 247.72439 -1241.53169 300.02547 DYNA PROP> 21.19150 -993.59330 254.62781 0.21400 162.35332 DYNA INTERN> 86.23863 113.32175 0.00000 36.56424 31.87984 DYNA EXTERN> -177.49489 -1183.92612 0.00000 -148.11514 0.00000 DYNA PRESS> 0.00000 -108.23555 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 -993.76741 253.86732 -1247.63473 307.46533 DYNA PROP> 21.26176 -991.81990 260.77414 1.94751 118.95506 DYNA INTERN> 84.09269 106.59530 0.00000 34.47984 37.12668 DYNA EXTERN> -177.39595 -1184.53913 0.00000 -147.99415 0.00000 DYNA PRESS> 0.00000 -79.30337 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 -993.61291 238.03416 -1231.64707 288.28939 DYNA PROP> 21.65605 -991.89711 245.15130 1.71580 555.69545 DYNA INTERN> 86.59827 112.49392 0.00000 35.87696 45.97820 DYNA EXTERN> -177.77354 -1184.46036 0.00000 -150.36053 0.00000 DYNA PRESS> 0.00000 -370.46363 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> 140800 281.60000 -993.61291 238.03416 -1231.64707 288.28939 DYNA PROP> 21.65605 -991.70884 245.15130 1.90407 555.69545 DYNA INTERN> 86.59827 112.49392 0.00000 35.87696 45.97820 DYNA EXTERN> -177.77354 -1184.46036 0.00000 -150.36053 0.00000 DYNA PRESS> 0.00000 -370.46363 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 -994.21569 244.14048 -1238.35617 295.68490 DYNA PROP> 20.78277 -991.88384 250.84279 2.33185 535.79980 DYNA INTERN> 74.23597 96.21905 0.00000 43.68514 51.34587 DYNA EXTERN> -170.89087 -1183.23280 0.00000 -149.71852 0.00000 DYNA PRESS> 0.00000 -357.19987 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 -994.45304 252.64963 -1247.10267 305.99056 DYNA PROP> 20.48836 -991.81055 259.13644 2.64249 333.30079 DYNA INTERN> 83.08255 106.27965 0.00000 35.47592 34.50740 DYNA EXTERN> -167.19728 -1192.95860 0.00000 -146.29232 0.00000 DYNA PRESS> 0.00000 -222.20053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.09896 244.95074 -1239.04969 296.66623 AVER PROP> 21.13749 -991.79526 251.85883 2.30369 254.37719 AVER INTERN> 80.83659 111.06352 0.00000 38.90844 37.53388 AVER EXTERN> -174.56726 -1182.84532 0.00000 -149.97954 0.00000 AVER PRESS> 0.00000 -169.58479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 282.00000 0.32493 8.70093 8.91042 10.53792 FLUC PROP> 0.61372 0.06339 8.49809 0.35361 249.35340 FLUC INTERN> 6.22580 7.42529 0.00000 4.44364 4.63663 FLUC EXTERN> 6.08261 5.73467 0.00000 1.79309 0.00000 FLUC PRESS> 0.00000 166.23560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.56649905E-04 -1.56649905E-04 E AT STEP 0 : -991.71686 -991.71686 CORR. COEFFICIENT : -0.71342413 -0.71342413 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45304 252.64963 -1247.10267 305.99056 DYNA PROP> 20.48836 -992.03424 259.13644 2.41880 333.30079 DYNA INTERN> 83.08255 106.27965 0.00000 35.47592 34.50740 DYNA EXTERN> -167.19728 -1192.95860 0.00000 -146.29232 0.00000 DYNA PRESS> 0.00000 -222.20053 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 -994.40449 250.50961 -1244.91410 303.39873 DYNA PROP> 21.26289 -991.84690 257.33271 2.55758 144.28095 DYNA INTERN> 72.20264 111.91047 0.00000 42.85847 29.40782 DYNA EXTERN> -164.85770 -1187.15622 0.00000 -149.27957 0.00000 DYNA PRESS> 0.00000 -96.18730 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 -994.30683 228.67892 -1222.98575 276.95901 DYNA PROP> 21.11344 -991.80696 235.57242 2.49987 198.32913 DYNA INTERN> 83.30451 120.47947 0.00000 33.95665 40.10729 DYNA EXTERN> -166.52622 -1182.99466 0.00000 -151.31278 0.00000 DYNA PRESS> 0.00000 -132.21942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141200 282.40000 -994.30683 228.67892 -1222.98575 276.95901 DYNA PROP> 21.11344 -993.56108 235.57242 0.74575 198.32913 DYNA INTERN> 83.30451 120.47947 0.00000 33.95665 40.10729 DYNA EXTERN> -166.52622 -1182.99466 0.00000 -151.31278 0.00000 DYNA PRESS> 0.00000 -132.21942 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 -993.79042 248.59078 -1242.38120 301.07477 DYNA PROP> 22.06251 -991.91668 256.02428 1.87374 11.62235 DYNA INTERN> 80.35273 112.33261 0.00000 33.15196 30.67244 DYNA EXTERN> -164.04018 -1181.95159 0.00000 -152.89918 0.00000 DYNA PRESS> 0.00000 -7.74823 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 -993.78102 243.67751 -1237.45852 295.12419 DYNA PROP> 21.78074 -991.74389 251.03743 2.03713 393.16061 DYNA INTERN> 81.42990 115.22850 0.00000 31.48384 43.47956 DYNA EXTERN> -177.71421 -1178.73844 0.00000 -152.62768 0.00000 DYNA PRESS> 0.00000 -262.10708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78102 243.67751 -1237.45852 295.12419 DYNA PROP> 21.78074 -989.93405 251.03743 3.84696 393.16061 DYNA INTERN> 81.42990 115.22850 0.00000 31.48384 43.47956 DYNA EXTERN> -177.71421 -1178.73844 0.00000 -152.62768 0.00000 DYNA PRESS> 0.00000 -262.10708 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 -993.29595 235.75884 -1229.05479 285.53368 DYNA PROP> 22.68045 -991.66818 243.36219 1.62777 -1.21783 DYNA INTERN> 83.38749 116.31624 0.00000 33.11507 34.72909 DYNA EXTERN> -166.18336 -1179.37482 0.00000 -151.04450 0.00000 DYNA PRESS> 0.00000 0.81189 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 -993.87100 230.74152 -1224.61252 279.45708 DYNA PROP> 21.82453 -991.69761 237.88037 2.17338 698.56705 DYNA INTERN> 95.69577 111.01576 0.00000 40.58696 34.69585 DYNA EXTERN> -177.16863 -1172.73423 0.00000 -156.70401 0.00000 DYNA PRESS> 0.00000 -465.71137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.87100 230.74152 -1224.61252 279.45708 DYNA PROP> 21.82453 -991.68865 237.88037 2.18234 698.56705 DYNA INTERN> 95.69577 111.01576 0.00000 40.58696 34.69585 DYNA EXTERN> -177.16863 -1172.73423 0.00000 -156.70401 0.00000 DYNA PRESS> 0.00000 -465.71137 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 -994.53256 258.56293 -1253.09548 313.15231 DYNA PROP> 20.50466 -991.79048 264.94457 2.74208 165.48292 DYNA INTERN> 68.65817 105.42563 0.00000 30.84928 32.21981 DYNA EXTERN> -159.74112 -1174.21995 0.00000 -156.28732 0.00000 DYNA PRESS> 0.00000 -110.32195 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 -993.84033 245.80158 -1239.64190 297.69670 DYNA PROP> 21.30957 -991.65637 252.71840 2.18396 -109.06666 DYNA INTERN> 79.66036 106.02307 0.00000 33.94299 49.30020 DYNA EXTERN> -164.89072 -1192.46434 0.00000 -151.21346 0.00000 DYNA PRESS> 0.00000 72.71111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84033 245.80158 -1239.64190 297.69670 DYNA PROP> 21.30957 -990.11688 252.71840 3.72345 -109.06666 DYNA INTERN> 79.66036 106.02307 0.00000 33.94299 49.30020 DYNA EXTERN> -164.89072 -1192.46434 0.00000 -151.21346 0.00000 DYNA PRESS> 0.00000 72.71111 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 -994.67955 258.79572 -1253.47527 313.43425 DYNA PROP> 19.76407 -991.72815 264.94399 2.95140 -24.17119 DYNA INTERN> 71.06307 108.77496 0.00000 32.23498 36.78567 DYNA EXTERN> -176.25269 -1171.30219 0.00000 -154.77907 0.00000 DYNA PRESS> 0.00000 16.11413 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 -994.09845 240.73659 -1234.83504 291.56236 DYNA PROP> 21.52714 -991.67563 247.72130 2.42282 44.41265 DYNA INTERN> 79.03414 115.01023 0.00000 31.52965 32.86138 DYNA EXTERN> -164.65743 -1175.49673 0.00000 -153.11628 0.00000 DYNA PRESS> 0.00000 -29.60843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.08493 246.08738 -1240.17231 298.04285 AVER PROP> 21.27618 -991.76757 253.03962 2.31736 247.18337 AVER INTERN> 80.82144 110.89725 0.00000 34.96792 36.03604 AVER EXTERN> -170.00235 -1180.42243 0.00000 -152.47018 0.00000 AVER PRESS> 0.00000 -164.78891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 284.00000 0.35737 8.67537 8.88981 10.50697 FLUC PROP> 0.60873 0.07866 8.46791 0.38038 258.41617 FLUC INTERN> 6.04646 6.88537 0.00000 4.70776 4.54691 FLUC EXTERN> 6.47231 6.86550 0.00000 2.83262 0.00000 FLUC PRESS> 0.00000 172.27745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.73491990E-05 9.73491990E-05 E AT STEP 0 : -991.81629 -991.81629 CORR. COEFFICIENT : 0.35727350 0.35727350 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.09845 240.73659 -1234.83504 291.56236 DYNA PROP> 21.52714 -990.80066 247.72130 3.29779 44.41265 DYNA INTERN> 79.03414 115.01023 0.00000 31.52965 32.86138 DYNA EXTERN> -164.65743 -1175.49673 0.00000 -153.11628 0.00000 DYNA PRESS> 0.00000 -29.60843 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 -994.61407 250.52435 -1245.13842 303.41658 DYNA PROP> 20.69773 -991.67779 256.91329 2.93627 -50.95596 DYNA INTERN> 80.48770 103.15697 0.00000 36.52017 35.40753 DYNA EXTERN> -176.50354 -1166.64114 0.00000 -157.56610 0.00000 DYNA PRESS> 0.00000 33.97064 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 -993.65153 240.39985 -1234.05137 291.15453 DYNA PROP> 21.75867 -991.75574 247.80222 1.89579 161.52319 DYNA INTERN> 81.43704 119.34913 0.00000 31.50508 32.89238 DYNA EXTERN> -165.16106 -1181.53989 0.00000 -152.53405 0.00000 DYNA PRESS> 0.00000 -107.68212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.65153 240.39985 -1234.05137 291.15453 DYNA PROP> 21.75867 -992.64956 247.80222 1.00196 161.52319 DYNA INTERN> 81.43704 119.34913 0.00000 31.50508 32.89238 DYNA EXTERN> -165.16106 -1181.53989 0.00000 -152.53405 0.00000 DYNA PRESS> 0.00000 -107.68212 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 -993.85224 254.29577 -1248.14800 307.98424 DYNA PROP> 21.54401 -991.77648 261.45467 2.07576 -14.45148 DYNA INTERN> 85.51055 109.63139 0.00000 30.89796 28.46079 DYNA EXTERN> -159.94883 -1191.27989 0.00000 -151.41997 0.00000 DYNA PRESS> 0.00000 9.63432 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 -994.16067 241.22665 -1235.38731 292.15588 DYNA PROP> 21.42723 -991.71569 247.97470 2.44497 601.31463 DYNA INTERN> 81.03053 119.39469 0.00000 34.47555 38.22609 DYNA EXTERN> -167.30103 -1187.25042 0.00000 -153.96273 0.00000 DYNA PRESS> 0.00000 -400.87642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.16067 241.22665 -1235.38731 292.15588 DYNA PROP> 21.42723 -991.75044 247.97470 2.41023 601.31463 DYNA INTERN> 81.03053 119.39469 0.00000 34.47555 38.22609 DYNA EXTERN> -167.30103 -1187.25042 0.00000 -153.96273 0.00000 DYNA PRESS> 0.00000 -400.87642 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 -994.02344 251.65525 -1245.67869 304.78624 DYNA PROP> 20.97036 -991.80484 258.54688 2.21860 40.07478 DYNA INTERN> 76.06384 98.75766 0.00000 30.81661 36.83515 DYNA EXTERN> -159.41248 -1172.93663 0.00000 -155.80284 0.00000 DYNA PRESS> 0.00000 -26.71652 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 -994.60522 246.53059 -1241.13581 298.57963 DYNA PROP> 20.42793 -991.58703 252.84882 3.01818 431.82613 DYNA INTERN> 76.82124 109.69596 0.00000 36.88500 32.67848 DYNA EXTERN> -176.07440 -1168.05395 0.00000 -153.08814 0.00000 DYNA PRESS> 0.00000 -287.88409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60522 246.53059 -1241.13581 298.57963 DYNA PROP> 20.42793 -992.03564 252.84882 2.56958 431.82613 DYNA INTERN> 76.82124 109.69596 0.00000 36.88500 32.67848 DYNA EXTERN> -176.07440 -1168.05395 0.00000 -153.08814 0.00000 DYNA PRESS> 0.00000 -287.88409 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 -993.71045 247.37561 -1241.08607 299.60306 DYNA PROP> 21.85526 -991.77374 254.74209 1.93671 272.36774 DYNA INTERN> 82.01702 112.22806 0.00000 34.04282 38.59027 DYNA EXTERN> -174.02831 -1184.76698 0.00000 -149.16895 0.00000 DYNA PRESS> 0.00000 -181.57850 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 -993.98596 235.50878 -1229.49474 285.23083 DYNA PROP> 21.36669 -991.62388 242.50639 2.36208 95.74371 DYNA INTERN> 80.21211 116.74313 0.00000 35.59694 34.89333 DYNA EXTERN> -172.05933 -1176.32296 0.00000 -148.55795 0.00000 DYNA PRESS> 0.00000 -63.82914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98596 235.50878 -1229.49474 285.23083 DYNA PROP> 21.36669 -989.48476 242.50639 4.50119 95.74371 DYNA INTERN> 80.21211 116.74313 0.00000 35.59694 34.89333 DYNA EXTERN> -172.05933 -1176.32296 0.00000 -148.55795 0.00000 DYNA PRESS> 0.00000 -63.82914 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 -994.03459 249.50378 -1243.53837 302.18054 DYNA PROP> 22.12124 -991.83553 256.88201 2.19906 -29.80438 DYNA INTERN> 77.92679 116.84889 0.00000 30.64614 33.11443 DYNA EXTERN> -165.72243 -1188.65293 0.00000 -147.69926 0.00000 DYNA PRESS> 0.00000 19.86959 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 -993.23216 223.48232 -1216.71449 270.66527 DYNA PROP> 23.17948 -991.87505 231.44788 1.35711 257.63712 DYNA INTERN> 89.52108 121.89819 0.00000 34.19277 35.91832 DYNA EXTERN> -170.50561 -1176.70085 0.00000 -151.03839 0.00000 DYNA PRESS> 0.00000 -171.75808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.04745 245.73093 -1239.77838 297.61114 AVER PROP> 21.33469 -991.71952 252.71740 2.32792 252.83721 AVER INTERN> 80.96305 111.60071 0.00000 34.27643 35.39131 AVER EXTERN> -170.19448 -1179.68440 0.00000 -152.13100 0.00000 AVER PRESS> 0.00000 -168.55814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 286.00000 0.40229 8.41724 8.68393 10.19434 FLUC PROP> 0.67298 0.06830 8.17496 0.43602 254.35221 FLUC INTERN> 6.23342 7.02154 0.00000 3.26686 4.63337 FLUC EXTERN> 6.55323 6.83328 0.00000 3.10521 0.00000 FLUC PRESS> 0.00000 169.56814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.72830137E-05 2.72830137E-05 E AT STEP 0 : -991.73318 -991.73318 CORR. COEFFICIENT : 0.11531049 0.11531049 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23216 223.48232 -1216.71449 270.66527 DYNA PROP> 23.17948 -990.46073 231.44788 2.77143 257.63712 DYNA INTERN> 89.52108 121.89819 0.00000 34.19277 35.91832 DYNA EXTERN> -170.50561 -1176.70085 0.00000 -151.03839 0.00000 DYNA PRESS> 0.00000 -171.75808 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 -994.11883 246.61409 -1240.73291 298.68076 DYNA PROP> 21.82197 -991.75529 253.67169 2.36354 -144.09281 DYNA INTERN> 83.04086 112.64780 0.00000 29.01204 32.67476 DYNA EXTERN> -173.67547 -1173.84971 0.00000 -150.58319 0.00000 DYNA PRESS> 0.00000 96.06187 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 -993.65791 235.54579 -1229.20370 285.27565 DYNA PROP> 21.61236 -991.68698 242.83978 1.97093 285.50914 DYNA INTERN> 77.69049 108.97382 0.00000 32.65601 41.26413 DYNA EXTERN> -171.85561 -1170.75156 0.00000 -147.18099 0.00000 DYNA PRESS> 0.00000 -190.33943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.65791 235.54579 -1229.20370 285.27565 DYNA PROP> 21.61236 -992.58422 242.83978 1.07369 285.50914 DYNA INTERN> 77.69049 108.97382 0.00000 32.65601 41.26413 DYNA EXTERN> -171.85561 -1170.75156 0.00000 -147.18099 0.00000 DYNA PRESS> 0.00000 -190.33943 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 -994.05697 251.39468 -1245.45165 304.47066 DYNA PROP> 21.05172 -991.66415 258.18219 2.39283 438.25071 DYNA INTERN> 78.63771 108.74933 0.00000 40.83299 36.93559 DYNA EXTERN> -183.99187 -1177.07593 0.00000 -149.53946 0.00000 DYNA PRESS> 0.00000 -292.16714 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 -993.45249 233.28222 -1226.73471 282.53418 DYNA PROP> 22.51610 -991.69074 240.63843 1.76175 285.39978 DYNA INTERN> 94.07518 111.61073 0.00000 38.40472 37.90106 DYNA EXTERN> -175.92393 -1182.85882 0.00000 -149.94365 0.00000 DYNA PRESS> 0.00000 -190.26652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.45249 233.28222 -1226.73471 282.53418 DYNA PROP> 22.51610 -991.07336 240.63843 2.37913 285.39978 DYNA INTERN> 94.07518 111.61073 0.00000 38.40472 37.90106 DYNA EXTERN> -175.92393 -1182.85882 0.00000 -149.94365 0.00000 DYNA PRESS> 0.00000 -190.26652 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 -994.53772 259.55359 -1254.09132 314.35213 DYNA PROP> 20.51900 -991.59804 265.95412 2.93969 215.44598 DYNA INTERN> 83.45199 104.33685 0.00000 33.59735 37.91470 DYNA EXTERN> -168.66309 -1194.40005 0.00000 -150.32906 0.00000 DYNA PRESS> 0.00000 -143.63065 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 -994.00229 246.54741 -1240.54970 298.60000 DYNA PROP> 21.25429 -991.60158 253.35659 2.40071 -252.94321 DYNA INTERN> 72.91795 112.99715 0.00000 48.93633 34.07333 DYNA EXTERN> -171.87307 -1185.25159 0.00000 -152.34979 0.00000 DYNA PRESS> 0.00000 168.62881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00229 246.54741 -1240.54970 298.60000 DYNA PROP> 21.25429 -992.24833 253.35659 1.75396 -252.94321 DYNA INTERN> 72.91795 112.99715 0.00000 48.93633 34.07333 DYNA EXTERN> -171.87307 -1185.25159 0.00000 -152.34979 0.00000 DYNA PRESS> 0.00000 168.62881 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 -992.89000 231.47800 -1224.36800 280.34905 DYNA PROP> 22.82609 -991.70655 239.34747 1.18345 215.50631 DYNA INTERN> 87.13280 122.07225 0.00000 38.36927 38.43829 DYNA EXTERN> -185.58896 -1173.30711 0.00000 -151.48454 0.00000 DYNA PRESS> 0.00000 -143.67087 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 -993.64411 239.05270 -1232.69682 289.52296 DYNA PROP> 21.38311 -991.56631 246.07100 2.07781 300.74496 DYNA INTERN> 80.13877 105.25031 0.00000 35.77761 45.21114 DYNA EXTERN> -187.70196 -1159.73483 0.00000 -151.63786 0.00000 DYNA PRESS> 0.00000 -200.49664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.64411 239.05270 -1232.69682 289.52296 DYNA PROP> 21.38311 -992.10810 246.07100 1.53602 300.74496 DYNA INTERN> 80.13877 105.25031 0.00000 35.77761 45.21114 DYNA EXTERN> -187.70196 -1159.73483 0.00000 -151.63786 0.00000 DYNA PRESS> 0.00000 -200.49664 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 -993.86962 248.43526 -1242.30488 300.88643 DYNA PROP> 21.06775 -991.45069 255.25948 2.41893 213.97152 DYNA INTERN> 83.05167 111.90422 0.00000 34.66161 36.04548 DYNA EXTERN> -177.19322 -1181.61018 0.00000 -149.16448 0.00000 DYNA PRESS> 0.00000 -142.64768 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 -993.57190 233.15394 -1226.72584 282.37882 DYNA PROP> 21.83841 -991.50282 240.46405 2.06908 280.47902 DYNA INTERN> 75.63525 138.06118 0.00000 32.60234 37.04427 DYNA EXTERN> -184.14097 -1173.80688 0.00000 -152.12102 0.00000 DYNA PRESS> 0.00000 -186.98601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.94204 245.98984 -1239.93188 297.92471 AVER PROP> 21.36267 -991.62505 252.93750 2.31700 258.42186 AVER INTERN> 82.16115 110.49744 0.00000 37.28360 36.07365 AVER EXTERN> -175.07463 -1180.42316 0.00000 -150.44993 0.00000 AVER PRESS> 0.00000 -172.28124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 288.00000 0.39948 9.01402 9.24846 10.91712 FLUC PROP> 0.65194 0.09953 8.78321 0.42188 265.23986 FLUC INTERN> 6.01963 7.30311 0.00000 4.87849 4.00278 FLUC EXTERN> 8.80724 7.43578 0.00000 1.42553 0.00000 FLUC PRESS> 0.00000 176.82657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76865502E-04 2.76865502E-04 E AT STEP 0 : -991.76362 -991.76362 CORR. COEFFICIENT : 0.80301055 0.80301055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.57190 233.15394 -1226.72584 282.37882 DYNA PROP> 21.83841 -988.68554 240.46405 4.88635 280.47902 DYNA INTERN> 75.63525 138.06118 0.00000 32.60234 37.04427 DYNA EXTERN> -184.14097 -1173.80688 0.00000 -152.12102 0.00000 DYNA PRESS> 0.00000 -186.98601 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 -994.14188 252.27458 -1246.41646 305.53633 DYNA PROP> 21.06118 -991.50254 259.06833 2.63934 155.11988 DYNA INTERN> 74.83807 102.30055 0.00000 31.93768 45.13034 DYNA EXTERN> -168.63337 -1181.34994 0.00000 -150.63979 0.00000 DYNA PRESS> 0.00000 -103.41325 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 -993.69618 234.96998 -1228.66616 284.57828 DYNA PROP> 21.29863 -991.54906 242.26726 2.14712 498.93569 DYNA INTERN> 79.29224 125.46743 0.00000 37.55177 35.85560 DYNA EXTERN> -177.58666 -1181.69220 0.00000 -147.55433 0.00000 DYNA PRESS> 0.00000 -332.62379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.69618 234.96998 -1228.66616 284.57828 DYNA PROP> 21.29863 -990.53494 242.26726 3.16123 498.93569 DYNA INTERN> 79.29224 125.46743 0.00000 37.55177 35.85560 DYNA EXTERN> -177.58666 -1181.69220 0.00000 -147.55433 0.00000 DYNA PRESS> 0.00000 -332.62379 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 -994.10626 244.29904 -1238.40530 295.87694 DYNA PROP> 20.52503 -991.41348 251.04934 2.69279 -170.77682 DYNA INTERN> 75.53771 111.02445 0.00000 44.68332 36.23806 DYNA EXTERN> -173.76874 -1185.43691 0.00000 -146.68319 0.00000 DYNA PRESS> 0.00000 113.85121 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 -993.23299 229.78109 -1223.01407 278.29387 DYNA PROP> 22.77908 -991.50188 237.43916 1.73110 513.70360 DYNA INTERN> 87.21968 116.47862 0.00000 36.71364 34.22249 DYNA EXTERN> -184.21209 -1168.12106 0.00000 -145.31537 0.00000 DYNA PRESS> 0.00000 -342.46907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23299 229.78109 -1223.01407 278.29387 DYNA PROP> 22.77908 -991.22807 237.43916 2.00492 513.70360 DYNA INTERN> 87.21968 116.47862 0.00000 36.71364 34.22249 DYNA EXTERN> -184.21209 -1168.12106 0.00000 -145.31537 0.00000 DYNA PRESS> 0.00000 -342.46907 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 -993.25879 232.21280 -1225.47159 281.23898 DYNA PROP> 22.36454 -991.52129 239.84283 1.73750 159.22233 DYNA INTERN> 89.20346 116.82495 0.00000 41.01443 44.13405 DYNA EXTERN> -183.31559 -1187.27610 0.00000 -146.05679 0.00000 DYNA PRESS> 0.00000 -106.14822 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 -993.30898 238.95979 -1232.26877 289.41043 DYNA PROP> 22.47653 -991.60813 246.69136 1.70086 -40.01513 DYNA INTERN> 85.72427 107.75262 0.00000 41.01289 31.39765 DYNA EXTERN> -175.99742 -1180.33892 0.00000 -141.81986 0.00000 DYNA PRESS> 0.00000 26.67675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.30898 238.95979 -1232.26877 289.41043 DYNA PROP> 22.47653 -989.64311 246.69136 3.66587 -40.01513 DYNA INTERN> 85.72427 107.75262 0.00000 41.01289 31.39765 DYNA EXTERN> -175.99742 -1180.33892 0.00000 -141.81986 0.00000 DYNA PRESS> 0.00000 26.67675 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 -993.26728 241.26507 -1234.53235 292.20242 DYNA PROP> 22.17366 -991.60427 248.99380 1.66301 679.18384 DYNA INTERN> 90.66887 111.85917 0.00000 31.73464 38.99101 DYNA EXTERN> -191.45264 -1170.86920 0.00000 -145.46420 0.00000 DYNA PRESS> 0.00000 -452.78923 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 -993.41880 240.01488 -1233.43369 290.68829 DYNA PROP> 22.10512 -991.71087 247.74669 1.70793 14.01879 DYNA INTERN> 76.60996 118.00911 0.00000 33.41096 26.96730 DYNA EXTERN> -170.35088 -1167.24885 0.00000 -150.83130 0.00000 DYNA PRESS> 0.00000 -9.34586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41880 240.01488 -1233.43369 290.68829 DYNA PROP> 22.10512 -990.79863 247.74669 2.62017 14.01879 DYNA INTERN> 76.60996 118.00911 0.00000 33.41096 26.96730 DYNA EXTERN> -170.35088 -1167.24885 0.00000 -150.83130 0.00000 DYNA PRESS> 0.00000 -9.34586 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 -994.94941 254.45391 -1249.40332 308.17577 DYNA PROP> 19.93381 -991.63435 260.66856 3.31506 388.19717 DYNA INTERN> 72.85367 106.59231 0.00000 40.57630 30.20798 DYNA EXTERN> -174.14793 -1172.56457 0.00000 -152.92108 0.00000 DYNA PRESS> 0.00000 -258.79811 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 -993.85341 235.38380 -1229.23721 285.07946 DYNA PROP> 21.74198 -991.75987 242.54671 2.09355 391.45250 DYNA INTERN> 77.67922 110.05372 0.00000 46.76596 36.78235 DYNA EXTERN> -169.91718 -1179.41869 0.00000 -151.18259 0.00000 DYNA PRESS> 0.00000 -260.96833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.92841 244.52715 -1238.45556 296.15321 AVER PROP> 21.34619 -991.56428 251.62486 2.36413 253.44344 AVER INTERN> 80.22938 110.83241 0.00000 38.50659 34.39192 AVER EXTERN> -176.62771 -1177.73735 0.00000 -148.05082 0.00000 AVER PRESS> 0.00000 -168.96229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 290.00000 0.38189 8.38139 8.60612 10.15092 FLUC PROP> 0.62932 0.10286 8.15852 0.40497 255.13612 FLUC INTERN> 5.94582 6.86108 0.00000 4.31127 3.76330 FLUC EXTERN> 7.46005 9.79924 0.00000 3.55715 0.00000 FLUC PRESS> 0.00000 170.09075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.33042720E-04 -2.33042720E-04 E AT STEP 0 : -991.44764 -991.44764 CORR. COEFFICIENT : -0.65404950 -0.65404950 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.85341 235.38380 -1229.23721 285.07946 DYNA PROP> 21.74198 -994.76187 242.54671 -0.90846 391.45250 DYNA INTERN> 77.67922 110.05372 0.00000 46.76596 36.78235 DYNA EXTERN> -169.91718 -1179.41869 0.00000 -151.18259 0.00000 DYNA PRESS> 0.00000 -260.96833 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 -993.76894 248.22528 -1241.99422 300.63212 DYNA PROP> 21.52044 -991.66317 255.54960 2.10576 351.05782 DYNA INTERN> 89.20846 104.05731 0.00000 37.92763 33.66436 DYNA EXTERN> -181.33607 -1174.21829 0.00000 -151.29763 0.00000 DYNA PRESS> 0.00000 -234.03855 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 -993.71856 242.66688 -1236.38545 293.90019 DYNA PROP> 21.70042 -991.62422 250.06076 2.09434 327.30667 DYNA INTERN> 78.26086 115.16268 0.00000 33.17743 35.60865 DYNA EXTERN> -181.22648 -1167.97652 0.00000 -149.39206 0.00000 DYNA PRESS> 0.00000 -218.20444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.71856 242.66688 -1236.38545 293.90019 DYNA PROP> 21.70042 -990.57203 250.06076 3.14653 327.30667 DYNA INTERN> 78.26086 115.16268 0.00000 33.17743 35.60865 DYNA EXTERN> -181.22648 -1167.97652 0.00000 -149.39206 0.00000 DYNA PRESS> 0.00000 -218.20444 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 -993.65349 230.29410 -1223.94759 278.91519 DYNA PROP> 21.93540 -991.58074 237.79148 2.07275 419.49277 DYNA INTERN> 87.97695 112.35825 0.00000 39.37154 32.95241 DYNA EXTERN> -176.51650 -1168.95457 0.00000 -151.13567 0.00000 DYNA PRESS> 0.00000 -279.66185 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 -993.80753 242.80736 -1236.61489 294.07032 DYNA PROP> 21.79483 -991.52011 250.18558 2.28742 490.73229 DYNA INTERN> 88.48180 103.05214 0.00000 35.72576 34.41228 DYNA EXTERN> -177.82543 -1173.60836 0.00000 -146.85309 0.00000 DYNA PRESS> 0.00000 -327.15486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80753 242.80736 -1236.61489 294.07032 DYNA PROP> 21.79483 -991.11865 250.18558 2.68888 490.73229 DYNA INTERN> 88.48180 103.05214 0.00000 35.72576 34.41228 DYNA EXTERN> -177.82543 -1173.60836 0.00000 -146.85309 0.00000 DYNA PRESS> 0.00000 -327.15486 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 -992.93956 235.92634 -1228.86590 285.73655 DYNA PROP> 22.33801 -991.44590 243.92468 1.49365 206.55772 DYNA INTERN> 84.37994 119.46148 0.00000 44.50788 36.17817 DYNA EXTERN> -174.21783 -1200.85548 0.00000 -138.32008 0.00000 DYNA PRESS> 0.00000 -137.70515 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 -994.10441 241.91302 -1236.01743 292.98718 DYNA PROP> 20.67533 -991.29941 248.81894 2.80500 34.91090 DYNA INTERN> 72.13404 107.95309 0.00000 49.23366 36.08082 DYNA EXTERN> -184.29549 -1177.72235 0.00000 -139.40121 0.00000 DYNA PRESS> 0.00000 -23.27394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.10441 241.91302 -1236.01743 292.98718 DYNA PROP> 20.67533 -992.54072 248.81894 1.56369 34.91090 DYNA INTERN> 72.13404 107.95309 0.00000 49.23366 36.08082 DYNA EXTERN> -184.29549 -1177.72235 0.00000 -139.40121 0.00000 DYNA PRESS> 0.00000 -23.27394 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 -994.16603 259.28549 -1253.45152 314.02743 DYNA PROP> 20.83997 -991.45493 266.08575 2.71111 84.64779 DYNA INTERN> 74.65275 104.70786 0.00000 45.46105 36.90046 DYNA EXTERN> -192.28214 -1178.97737 0.00000 -143.91414 0.00000 DYNA PRESS> 0.00000 -56.43186 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 -993.73696 248.81354 -1242.55050 301.34457 DYNA PROP> 21.61903 -991.57301 256.03940 2.16395 519.93748 DYNA INTERN> 80.13616 107.76216 0.00000 38.55833 29.63821 DYNA EXTERN> -177.99694 -1169.11159 0.00000 -151.53683 0.00000 DYNA PRESS> 0.00000 -346.62499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73696 248.81354 -1242.55050 301.34457 DYNA PROP> 21.61903 -991.57739 256.03940 2.15957 519.93748 DYNA INTERN> 80.13616 107.76216 0.00000 38.55833 29.63821 DYNA EXTERN> -177.99694 -1169.11159 0.00000 -151.53683 0.00000 DYNA PRESS> 0.00000 -346.62499 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 -993.70943 240.97296 -1234.68239 291.84864 DYNA PROP> 21.43963 -991.69410 248.24541 2.01533 105.64839 DYNA INTERN> 78.39692 109.17279 0.00000 35.97694 37.73116 DYNA EXTERN> -161.43423 -1179.07312 0.00000 -155.45287 0.00000 DYNA PRESS> 0.00000 -70.43226 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 -994.03689 236.68983 -1230.72672 286.66123 DYNA PROP> 21.69560 -991.68808 243.89549 2.34881 -78.82981 DYNA INTERN> 84.32722 113.26696 0.00000 34.42438 33.18858 DYNA EXTERN> -174.23668 -1164.03354 0.00000 -157.66362 0.00000 DYNA PRESS> 0.00000 52.55321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.90131 244.09897 -1238.00028 295.63463 AVER PROP> 21.31243 -991.52082 251.23819 2.38049 245.61348 AVER INTERN> 79.84000 108.98340 0.00000 40.30185 35.90787 AVER EXTERN> -178.07333 -1177.18454 0.00000 -147.77552 0.00000 AVER PRESS> 0.00000 -163.74232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 292.00000 0.41266 8.59433 8.87472 10.40882 FLUC PROP> 0.67067 0.11960 8.32714 0.43628 238.72821 FLUC INTERN> 6.17847 6.51443 0.00000 5.92509 4.18065 FLUC EXTERN> 7.48691 9.44627 0.00000 5.74600 0.00000 FLUC PRESS> 0.00000 159.15214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.86486791E-05 8.86486791E-05 E AT STEP 0 : -991.56519 -991.56519 CORR. COEFFICIENT : 0.21397178 0.21397178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03689 236.68983 -1230.72672 286.66123 DYNA PROP> 21.69560 -992.82065 243.89549 1.21623 -78.82981 DYNA INTERN> 84.32722 113.26696 0.00000 34.42438 33.18858 DYNA EXTERN> -174.23668 -1164.03354 0.00000 -157.66362 0.00000 DYNA PRESS> 0.00000 52.55321 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 -993.30433 229.87809 -1223.18241 278.41135 DYNA PROP> 22.37944 -991.71013 237.78945 1.59420 587.03433 DYNA INTERN> 87.01481 116.33537 0.00000 40.85539 29.96360 DYNA EXTERN> -180.27880 -1160.45281 0.00000 -156.61997 0.00000 DYNA PRESS> 0.00000 -391.35622 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 -994.91381 261.53151 -1256.44532 316.74763 DYNA PROP> 20.25560 -991.49705 268.15842 3.41676 388.39232 DYNA INTERN> 65.43442 103.81347 0.00000 40.30699 32.07770 DYNA EXTERN> -178.70368 -1165.89234 0.00000 -153.48188 0.00000 DYNA PRESS> 0.00000 -258.92822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91381 261.53151 -1256.44532 316.74763 DYNA PROP> 20.25560 -993.06794 268.15842 1.84588 388.39232 DYNA INTERN> 65.43442 103.81347 0.00000 40.30699 32.07770 DYNA EXTERN> -178.70368 -1165.89234 0.00000 -153.48188 0.00000 DYNA PRESS> 0.00000 -258.92822 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 -993.72969 245.09063 -1238.82032 296.83565 DYNA PROP> 22.04004 -991.58271 252.88556 2.14698 9.32796 DYNA INTERN> 77.91800 108.01359 0.00000 35.89131 36.90387 DYNA EXTERN> -161.63825 -1185.34834 0.00000 -150.56050 0.00000 DYNA PRESS> 0.00000 -6.21864 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 -994.02448 236.82093 -1230.84541 286.82000 DYNA PROP> 22.28384 -991.40329 244.23129 2.62119 -304.61273 DYNA INTERN> 82.61172 116.48787 0.00000 38.61959 36.75319 DYNA EXTERN> -170.13370 -1193.89492 0.00000 -141.28916 0.00000 DYNA PRESS> 0.00000 203.07515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02448 236.82093 -1230.84541 286.82000 DYNA PROP> 22.28384 -993.34839 244.23129 0.67609 -304.61273 DYNA INTERN> 82.61172 116.48787 0.00000 38.61959 36.75319 DYNA EXTERN> -170.13370 -1193.89492 0.00000 -141.28916 0.00000 DYNA PRESS> 0.00000 203.07515 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 -993.70158 240.19483 -1233.89642 290.90623 DYNA PROP> 22.30388 -991.44022 247.89772 2.26136 -15.44059 DYNA INTERN> 83.64978 109.17351 0.00000 37.33464 39.57733 DYNA EXTERN> -177.75848 -1181.00490 0.00000 -144.86829 0.00000 DYNA PRESS> 0.00000 10.29373 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 -994.22809 244.92233 -1239.15042 296.63182 DYNA PROP> 21.39967 -991.49548 252.08720 2.73261 206.20713 DYNA INTERN> 75.16253 110.40975 0.00000 37.51116 38.63423 DYNA EXTERN> -176.68108 -1174.19229 0.00000 -149.99471 0.00000 DYNA PRESS> 0.00000 -137.47142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.22809 244.92233 -1239.15042 296.63182 DYNA PROP> 21.39967 -992.36141 252.08720 1.86668 206.20713 DYNA INTERN> 75.16253 110.40975 0.00000 37.51116 38.63423 DYNA EXTERN> -176.68108 -1174.19229 0.00000 -149.99471 0.00000 DYNA PRESS> 0.00000 -137.47142 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 -994.48507 249.54136 -1244.02643 302.22605 DYNA PROP> 20.71309 -991.48791 256.33157 2.99717 300.80309 DYNA INTERN> 74.06712 113.31071 0.00000 43.89318 35.09031 DYNA EXTERN> -181.74576 -1177.16687 0.00000 -151.47510 0.00000 DYNA PRESS> 0.00000 -200.53539 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 -993.81254 248.77457 -1242.58711 301.29737 DYNA PROP> 21.86239 -991.59499 256.32135 2.21755 -90.48012 DYNA INTERN> 80.45395 113.66244 0.00000 35.42145 36.77261 DYNA EXTERN> -179.23627 -1178.54270 0.00000 -151.11860 0.00000 DYNA PRESS> 0.00000 60.32008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81254 248.77457 -1242.58711 301.29737 DYNA PROP> 21.86239 -989.97481 256.32135 3.83773 -90.48012 DYNA INTERN> 80.45395 113.66244 0.00000 35.42145 36.77261 DYNA EXTERN> -179.23627 -1178.54270 0.00000 -151.11860 0.00000 DYNA PRESS> 0.00000 60.32008 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 -993.66314 243.42398 -1237.08712 294.81713 DYNA PROP> 21.58092 -991.56448 251.06146 2.09865 191.68692 DYNA INTERN> 71.16791 120.53612 0.00000 42.62694 37.33496 DYNA EXTERN> -178.36009 -1183.04965 0.00000 -147.34332 0.00000 DYNA PRESS> 0.00000 -127.79128 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 -994.09123 260.24870 -1254.33993 315.19399 DYNA PROP> 21.39463 -991.48777 267.12246 2.60346 296.46793 DYNA INTERN> 77.72359 101.51377 0.00000 35.79388 33.93095 DYNA EXTERN> -184.59765 -1170.12445 0.00000 -148.58001 0.00000 DYNA PRESS> 0.00000 -197.64529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.00314 244.46463 -1238.46777 296.07749 AVER PROP> 21.77454 -991.54450 251.83794 2.45864 252.52514 AVER INTERN> 81.35430 110.53857 0.00000 38.02395 34.84286 AVER EXTERN> -175.34522 -1177.81928 0.00000 -150.06294 0.00000 AVER PRESS> 0.00000 -168.35009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 294.00000 0.43856 8.65841 8.95201 10.48643 FLUC PROP> 0.71746 0.08553 8.37569 0.47757 253.16320 FLUC INTERN> 6.28366 6.40402 0.00000 4.56717 4.19584 FLUC EXTERN> 6.41290 7.83378 0.00000 4.42194 0.00000 FLUC PRESS> 0.00000 168.77546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.39299552E-05 7.39299552E-05 E AT STEP 0 : -991.58151 -991.58151 CORR. COEFFICIENT : 0.24950955 0.24950955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.09123 260.24870 -1254.33993 315.19399 DYNA PROP> 21.39463 -990.77738 267.12246 3.31384 296.46793 DYNA INTERN> 77.72359 101.51377 0.00000 35.79388 33.93095 DYNA EXTERN> -184.59765 -1170.12445 0.00000 -148.58001 0.00000 DYNA PRESS> 0.00000 -197.64529 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 -993.57464 232.98487 -1226.55951 282.17406 DYNA PROP> 21.60506 -991.53090 240.47659 2.04374 -168.21204 DYNA INTERN> 72.02842 118.43603 0.00000 38.47473 44.91132 DYNA EXTERN> -177.66215 -1175.14654 0.00000 -147.60131 0.00000 DYNA PRESS> 0.00000 112.14136 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 -994.05901 253.47665 -1247.53566 306.99219 DYNA PROP> 20.90134 -991.52191 260.49435 2.53710 567.68241 DYNA INTERN> 74.68062 101.09945 0.00000 43.74534 31.40428 DYNA EXTERN> -174.83993 -1174.35849 0.00000 -149.26693 0.00000 DYNA PRESS> 0.00000 -378.45494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05901 253.47665 -1247.53566 306.99219 DYNA PROP> 20.90134 -992.67979 260.49435 1.37922 567.68241 DYNA INTERN> 74.68062 101.09945 0.00000 43.74534 31.40428 DYNA EXTERN> -174.83993 -1174.35849 0.00000 -149.26693 0.00000 DYNA PRESS> 0.00000 -378.45494 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 -993.70386 245.54789 -1239.25175 297.38945 DYNA PROP> 21.00112 -991.55073 252.71422 2.15314 530.46774 DYNA INTERN> 80.58457 100.35949 0.00000 36.11698 42.42277 DYNA EXTERN> -159.88244 -1188.53397 0.00000 -150.31914 0.00000 DYNA PRESS> 0.00000 -353.64516 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 -993.35787 235.53423 -1228.89210 285.26165 DYNA PROP> 22.54002 -991.57978 243.27204 1.77809 251.75984 DYNA INTERN> 89.00554 112.91751 0.00000 33.60110 34.06461 DYNA EXTERN> -174.16469 -1174.81846 0.00000 -149.49771 0.00000 DYNA PRESS> 0.00000 -167.83989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.35787 235.53423 -1228.89210 285.26165 DYNA PROP> 22.54002 -990.23656 243.27204 3.12131 251.75984 DYNA INTERN> 89.00554 112.91751 0.00000 33.60110 34.06461 DYNA EXTERN> -174.16469 -1174.81846 0.00000 -149.49771 0.00000 DYNA PRESS> 0.00000 -167.83989 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 -993.74600 239.92562 -1233.67162 290.58017 DYNA PROP> 21.93935 -991.55602 247.24524 2.18999 506.71718 DYNA INTERN> 82.72297 102.99204 0.00000 49.49467 40.64134 DYNA EXTERN> -182.44933 -1174.40101 0.00000 -152.67230 0.00000 DYNA PRESS> 0.00000 -337.81145 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 -993.48014 237.02155 -1230.50169 287.06299 DYNA PROP> 22.36732 -991.61708 244.79509 1.86305 364.52160 DYNA INTERN> 82.49565 111.44455 0.00000 46.93885 38.69039 DYNA EXTERN> -169.31833 -1189.28928 0.00000 -151.46351 0.00000 DYNA PRESS> 0.00000 -243.01440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48014 237.02155 -1230.50169 287.06299 DYNA PROP> 22.36732 -989.45804 244.79509 4.02210 364.52160 DYNA INTERN> 82.49565 111.44455 0.00000 46.93885 38.69039 DYNA EXTERN> -169.31833 -1189.28928 0.00000 -151.46351 0.00000 DYNA PRESS> 0.00000 -243.01440 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 -993.70875 235.66688 -1229.37563 285.42231 DYNA PROP> 21.97125 -991.62217 243.30169 2.08658 292.69591 DYNA INTERN> 82.90692 113.18829 0.00000 37.13664 31.82942 DYNA EXTERN> -165.93719 -1179.89152 0.00000 -148.60818 0.00000 DYNA PRESS> 0.00000 -195.13061 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 -994.11973 252.54316 -1246.66289 305.86161 DYNA PROP> 21.84139 -991.66457 259.92233 2.45516 91.91043 DYNA INTERN> 80.83541 105.40200 0.00000 36.28849 29.10825 DYNA EXTERN> -171.57097 -1179.19857 0.00000 -147.52750 0.00000 DYNA PRESS> 0.00000 -61.27362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.11973 252.54316 -1246.66289 305.86161 DYNA PROP> 21.84139 -993.07900 259.92233 1.04073 91.91043 DYNA INTERN> 80.83541 105.40200 0.00000 36.28849 29.10825 DYNA EXTERN> -171.57097 -1179.19857 0.00000 -147.52750 0.00000 DYNA PRESS> 0.00000 -61.27362 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 -993.75655 228.93241 -1222.68896 277.26601 DYNA PROP> 21.76614 -991.59084 236.61151 2.16571 893.50514 DYNA INTERN> 95.28132 110.60311 0.00000 40.97851 33.53142 DYNA EXTERN> -189.38561 -1166.82308 0.00000 -146.87463 0.00000 DYNA PRESS> 0.00000 -595.67009 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 -993.22061 232.16535 -1225.38596 281.18151 DYNA PROP> 22.76642 -991.53013 240.35060 1.69048 120.27260 DYNA INTERN> 82.00685 106.18707 0.00000 40.05083 39.36680 DYNA EXTERN> -160.69833 -1185.01721 0.00000 -147.28196 0.00000 DYNA PRESS> 0.00000 -80.18173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.95947 243.13329 -1237.09276 294.46507 AVER PROP> 21.46392 -991.55196 250.35752 2.40751 258.70931 AVER INTERN> 79.82245 108.20663 0.00000 39.03236 36.72636 AVER EXTERN> -173.27659 -1178.63031 0.00000 -148.97366 0.00000 AVER PRESS> 0.00000 -172.47287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 296.00000 0.38944 8.02755 8.29003 9.72237 FLUC PROP> 0.67309 0.06089 7.78323 0.42044 284.01421 FLUC INTERN> 6.05282 6.86632 0.00000 5.23733 4.11436 FLUC EXTERN> 7.61509 6.47021 0.00000 1.96116 0.00000 FLUC PRESS> 0.00000 189.34281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.26794759E-05 -6.26794759E-05 E AT STEP 0 : -991.52059 -991.52059 CORR. COEFFICIENT : -0.29717997 -0.29717997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.22061 232.16535 -1225.38596 281.18151 DYNA PROP> 22.76642 -988.98928 240.35060 4.23133 120.27260 DYNA INTERN> 82.00685 106.18707 0.00000 40.05083 39.36680 DYNA EXTERN> -160.69833 -1185.01721 0.00000 -147.28196 0.00000 DYNA PRESS> 0.00000 -80.18173 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 -994.61190 255.27531 -1249.88721 309.17058 DYNA PROP> 21.00335 -991.45972 262.03526 3.15218 95.85265 DYNA INTERN> 77.83031 100.15325 0.00000 40.20884 37.43880 DYNA EXTERN> -171.14261 -1185.12667 0.00000 -149.24914 0.00000 DYNA PRESS> 0.00000 -63.90177 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 -993.54487 235.89950 -1229.44437 285.70404 DYNA PROP> 22.33721 -991.58049 243.65588 1.96439 623.07003 DYNA INTERN> 87.33848 118.94166 0.00000 36.87966 34.21215 DYNA EXTERN> -177.61088 -1176.21408 0.00000 -152.99135 0.00000 DYNA PRESS> 0.00000 -415.38002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.54487 235.89950 -1229.44437 285.70404 DYNA PROP> 22.33721 -991.78914 243.65588 1.75573 623.07003 DYNA INTERN> 87.33848 118.94166 0.00000 36.87966 34.21215 DYNA EXTERN> -177.61088 -1176.21408 0.00000 -152.99135 0.00000 DYNA PRESS> 0.00000 -415.38002 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 -993.15132 230.77920 -1223.93052 279.50271 DYNA PROP> 22.10239 -991.43728 238.77342 1.71404 855.95978 DYNA INTERN> 93.68110 118.59197 0.00000 38.88596 32.01810 DYNA EXTERN> -175.11635 -1180.69089 0.00000 -151.30040 0.00000 DYNA PRESS> 0.00000 -570.63985 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 -993.37650 234.21337 -1227.58987 283.66192 DYNA PROP> 22.18581 -991.34354 242.03811 2.03295 801.57593 DYNA INTERN> 90.09992 112.44952 0.00000 35.53263 33.85633 DYNA EXTERN> -183.17008 -1162.66292 0.00000 -153.69526 0.00000 DYNA PRESS> 0.00000 -534.38396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.37650 234.21337 -1227.58987 283.66192 DYNA PROP> 22.18581 -988.36843 242.03811 5.00807 801.57593 DYNA INTERN> 90.09992 112.44952 0.00000 35.53263 33.85633 DYNA EXTERN> -183.17008 -1162.66292 0.00000 -153.69526 0.00000 DYNA PRESS> 0.00000 -534.38396 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 -994.23483 250.99474 -1245.22957 303.98628 DYNA PROP> 20.75172 -991.43696 257.98384 2.79787 73.60650 DYNA INTERN> 73.78719 113.98527 0.00000 43.92274 27.81042 DYNA EXTERN> -186.96724 -1165.98902 0.00000 -151.77893 0.00000 DYNA PRESS> 0.00000 -49.07100 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 -994.53988 262.72540 -1257.26529 318.19359 DYNA PROP> 20.28388 -991.35644 269.27579 3.18344 55.92709 DYNA INTERN> 75.58972 109.26228 0.00000 28.50835 37.16174 DYNA EXTERN> -171.09612 -1185.48982 0.00000 -151.20144 0.00000 DYNA PRESS> 0.00000 -37.28473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.53988 262.72540 -1257.26529 318.19359 DYNA PROP> 20.28388 -991.88856 269.27579 2.65133 55.92709 DYNA INTERN> 75.58972 109.26228 0.00000 28.50835 37.16174 DYNA EXTERN> -171.09612 -1185.48982 0.00000 -151.20144 0.00000 DYNA PRESS> 0.00000 -37.28473 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 -993.39722 244.11005 -1237.50727 295.64805 DYNA PROP> 21.83943 -991.53402 251.70695 1.86320 -48.92556 DYNA INTERN> 81.24152 113.20621 0.00000 34.75082 31.73007 DYNA EXTERN> -171.56259 -1175.72103 0.00000 -151.15228 0.00000 DYNA PRESS> 0.00000 32.61704 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 -993.37038 240.22402 -1233.59440 290.94158 DYNA PROP> 22.07765 -991.48327 247.93588 1.88711 350.79772 DYNA INTERN> 84.75305 111.08813 0.00000 39.66744 36.78958 DYNA EXTERN> -174.87771 -1180.26354 0.00000 -150.75135 0.00000 DYNA PRESS> 0.00000 -233.86515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.37038 240.22402 -1233.59440 290.94158 DYNA PROP> 22.07765 -990.33785 247.93588 3.03252 350.79772 DYNA INTERN> 84.75305 111.08813 0.00000 39.66744 36.78958 DYNA EXTERN> -174.87771 -1180.26354 0.00000 -150.75135 0.00000 DYNA PRESS> 0.00000 -233.86515 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 -993.98608 251.11755 -1245.10363 304.13502 DYNA PROP> 21.32663 -991.39810 258.14394 2.58798 902.35882 DYNA INTERN> 91.36590 102.57774 0.00000 37.99162 32.48602 DYNA EXTERN> -184.14611 -1173.08009 0.00000 -152.29871 0.00000 DYNA PRESS> 0.00000 -601.57255 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 -993.70228 238.74388 -1232.44617 289.14895 DYNA PROP> 21.76199 -991.56951 245.93376 2.13278 279.62173 DYNA INTERN> 85.00949 110.65512 0.00000 36.62971 38.58316 DYNA EXTERN> -180.58713 -1172.36823 0.00000 -150.36828 0.00000 DYNA PRESS> 0.00000 -186.41449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.85563 246.89006 -1240.74568 299.01499 AVER PROP> 21.55895 -991.42896 254.17158 2.42667 256.42963 AVER INTERN> 81.53611 109.96310 0.00000 37.33999 35.56076 AVER EXTERN> -177.19576 -1176.93646 0.00000 -151.01343 0.00000 AVER PRESS> 0.00000 -170.95309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 298.00000 0.44544 9.04702 9.34166 10.95708 FLUC PROP> 0.69041 0.07565 8.76738 0.48489 316.75090 FLUC INTERN> 6.26862 7.13884 0.00000 4.12023 4.28246 FLUC EXTERN> 7.06815 6.72949 0.00000 1.48634 0.00000 FLUC PRESS> 0.00000 211.16727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.20071079E-05 -5.20071079E-05 E AT STEP 0 : -991.40293 -991.40293 CORR. COEFFICIENT : -0.19846603 -0.19846603 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70228 238.74388 -1232.44617 289.14895 DYNA PROP> 21.76199 -992.79081 245.93376 0.91147 279.62173 DYNA INTERN> 85.00949 110.65512 0.00000 36.62971 38.58316 DYNA EXTERN> -180.58713 -1172.36823 0.00000 -150.36828 0.00000 DYNA PRESS> 0.00000 -186.41449 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 -993.88158 247.86162 -1241.74320 300.19167 DYNA PROP> 21.72456 -991.50174 254.93517 2.37984 -316.52340 DYNA INTERN> 84.63513 106.67359 0.00000 37.26462 32.21091 DYNA EXTERN> -175.49247 -1176.51241 0.00000 -150.52257 0.00000 DYNA PRESS> 0.00000 211.01560 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 -994.51177 270.89658 -1265.40835 328.08992 DYNA PROP> 20.98670 -991.44700 277.50212 3.06477 -163.63322 DYNA INTERN> 73.40765 101.11537 0.00000 38.21345 33.17358 DYNA EXTERN> -171.33539 -1191.91594 0.00000 -148.06706 0.00000 DYNA PRESS> 0.00000 109.08881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.51177 270.89658 -1265.40835 328.08992 DYNA PROP> 20.98670 -993.16300 277.50212 1.34877 -163.63322 DYNA INTERN> 73.40765 101.11537 0.00000 38.21345 33.17358 DYNA EXTERN> -171.33539 -1191.91594 0.00000 -148.06706 0.00000 DYNA PRESS> 0.00000 109.08881 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 -993.16030 241.44503 -1234.60533 292.42037 DYNA PROP> 22.37037 -991.34941 249.16653 1.81089 190.11051 DYNA INTERN> 86.05936 119.05632 0.00000 42.90695 28.60975 DYNA EXTERN> -183.19953 -1181.64544 0.00000 -146.39274 0.00000 DYNA PRESS> 0.00000 -126.74034 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 -994.27138 251.57606 -1245.84744 304.69033 DYNA PROP> 20.41604 -991.28740 258.13651 2.98398 -34.79996 DYNA INTERN> 72.40722 113.43824 0.00000 42.56456 25.54340 DYNA EXTERN> -166.69733 -1185.87738 0.00000 -147.22616 0.00000 DYNA PRESS> 0.00000 23.19997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27138 251.57606 -1245.84744 304.69033 DYNA PROP> 20.41604 -990.31895 258.13651 3.95244 -34.79996 DYNA INTERN> 72.40722 113.43824 0.00000 42.56456 25.54340 DYNA EXTERN> -166.69733 -1185.87738 0.00000 -147.22616 0.00000 DYNA PRESS> 0.00000 23.19997 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 -994.04847 236.79814 -1230.84661 286.79241 DYNA PROP> 21.14731 -991.40829 243.66481 2.64018 637.13722 DYNA INTERN> 83.25328 123.74215 0.00000 40.45821 36.24618 DYNA EXTERN> -181.46054 -1182.55503 0.00000 -150.53086 0.00000 DYNA PRESS> 0.00000 -424.75815 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 -993.91060 235.13678 -1229.04738 284.78029 DYNA PROP> 21.49747 -991.54784 242.03762 2.36276 -22.74364 DYNA INTERN> 81.14726 98.78770 0.00000 35.64254 38.75428 DYNA EXTERN> -157.03679 -1174.21005 0.00000 -152.13233 0.00000 DYNA PRESS> 0.00000 15.16243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91060 235.13678 -1229.04738 284.78029 DYNA PROP> 21.49747 -994.79339 242.03762 -0.88279 -22.74364 DYNA INTERN> 81.14726 98.78770 0.00000 35.64254 38.75428 DYNA EXTERN> -157.03679 -1174.21005 0.00000 -152.13233 0.00000 DYNA PRESS> 0.00000 15.16243 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 -993.22128 238.82302 -1232.04430 289.24479 DYNA PROP> 22.15027 -991.66701 246.61248 1.55427 367.92373 DYNA INTERN> 87.32819 114.03847 0.00000 49.59560 28.32783 DYNA EXTERN> -179.78299 -1177.59963 0.00000 -153.95177 0.00000 DYNA PRESS> 0.00000 -245.28249 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 -994.18154 236.73394 -1230.91548 286.71465 DYNA PROP> 20.65434 -991.56937 243.48261 2.61218 -125.37638 DYNA INTERN> 81.25395 115.71130 0.00000 35.60527 35.24504 DYNA EXTERN> -174.10442 -1171.48082 0.00000 -153.14581 0.00000 DYNA PRESS> 0.00000 83.58425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.18154 236.73394 -1230.91548 286.71465 DYNA PROP> 20.65434 -992.44648 243.48261 1.73506 -125.37638 DYNA INTERN> 81.25395 115.71130 0.00000 35.60527 35.24504 DYNA EXTERN> -174.10442 -1171.48082 0.00000 -153.14581 0.00000 DYNA PRESS> 0.00000 83.58425 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 -993.49126 244.98868 -1238.47995 296.71219 DYNA PROP> 22.27821 -991.54860 252.40277 1.94267 201.57620 DYNA INTERN> 88.28918 112.34259 0.00000 34.72278 30.72022 DYNA EXTERN> -172.58419 -1179.84103 0.00000 -152.12950 0.00000 DYNA PRESS> 0.00000 -134.38413 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 -994.20795 246.79768 -1241.00563 298.90311 DYNA PROP> 20.73728 -991.48069 253.47805 2.72726 359.42618 DYNA INTERN> 77.50923 115.64011 0.00000 41.03489 35.17297 DYNA EXTERN> -169.73765 -1188.23497 0.00000 -152.39021 0.00000 DYNA PRESS> 0.00000 -239.61745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.85994 245.30759 -1239.16754 297.09843 AVER PROP> 21.33228 -991.49471 252.39890 2.36524 248.73530 AVER INTERN> 80.83714 112.60121 0.00000 38.51163 33.66063 AVER EXTERN> -174.22186 -1179.64102 0.00000 -150.91527 0.00000 AVER PRESS> 0.00000 -165.82353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 300.00000 0.43900 9.04291 9.30439 10.95211 FLUC PROP> 0.74156 0.09360 8.80747 0.47712 269.86331 FLUC INTERN> 6.38914 7.88110 0.00000 3.85349 4.35824 FLUC EXTERN> 6.84828 6.32721 0.00000 2.47980 0.00000 FLUC PRESS> 0.00000 179.90888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05126506E-04 -1.05126506E-04 E AT STEP 0 : -991.44209 -991.44209 CORR. COEFFICIENT : -0.32423637 -0.32423637 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.20795 246.79768 -1241.00563 298.90311 DYNA PROP> 20.73728 -990.07777 253.47805 4.13018 359.42618 DYNA INTERN> 77.50923 115.64011 0.00000 41.03489 35.17297 DYNA EXTERN> -169.73765 -1188.23497 0.00000 -152.39021 0.00000 DYNA PRESS> 0.00000 -239.61745 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 -993.86973 247.01567 -1240.88540 299.16712 DYNA PROP> 21.02013 -991.38961 253.78727 2.48013 -58.07559 DYNA INTERN> 72.05807 116.54580 0.00000 48.15773 35.73950 DYNA EXTERN> -173.53619 -1191.83683 0.00000 -148.01348 0.00000 DYNA PRESS> 0.00000 38.71706 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 -993.57494 256.45826 -1250.03319 310.60329 DYNA PROP> 20.70543 -991.31421 263.37777 2.26073 312.76147 DYNA INTERN> 76.06288 113.63926 0.00000 35.85250 37.69112 DYNA EXTERN> -183.56784 -1183.74101 0.00000 -145.97011 0.00000 DYNA PRESS> 0.00000 -208.50764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.57494 256.45826 -1250.03319 310.60329 DYNA PROP> 20.70543 -991.64285 263.37777 1.93208 312.76147 DYNA INTERN> 76.06288 113.63926 0.00000 35.85250 37.69112 DYNA EXTERN> -183.56784 -1183.74101 0.00000 -145.97011 0.00000 DYNA PRESS> 0.00000 -208.50764 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 -993.96862 257.61812 -1251.58674 312.00803 DYNA PROP> 20.84551 -991.47448 264.34566 2.49414 78.41230 DYNA INTERN> 74.25436 108.08617 0.00000 36.71157 38.89465 DYNA EXTERN> -170.75291 -1189.09249 0.00000 -149.68810 0.00000 DYNA PRESS> 0.00000 -52.27487 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 -994.04070 255.87720 -1249.91789 309.89955 DYNA PROP> 20.85639 -991.40666 262.65773 2.63404 388.58941 DYNA INTERN> 84.68278 110.26481 0.00000 39.71617 33.72358 DYNA EXTERN> -179.71325 -1194.37538 0.00000 -144.21660 0.00000 DYNA PRESS> 0.00000 -259.05961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99065 OLD TEMPERATURE - 309.8995 NEW TEMPERATURE - 304.1288 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -2.3050895 VELOCITY : -7.75053248E-14 -8.41444428E-15 -8.01401492E-03 ANGULAR MOMENTUM : -238.77902 -88.510864 7.39245177E-10 KINETIC ENERGY : 0.11294398 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08586 250.83203 -1249.91789 303.78922 DYNA PROP> 20.85639 -996.82625 257.61110 2.25961 387.99756 DYNA INTERN> 84.68278 110.26481 0.00000 39.71617 33.72358 DYNA EXTERN> -179.71325 -1194.37538 0.00000 -144.21660 0.00000 DYNA PRESS> 0.00000 -258.66504 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 -999.00901 253.28676 -1252.29577 306.76220 DYNA PROP> 21.36612 -996.48794 260.14642 2.52107 -78.62991 DYNA INTERN> 77.69370 105.28113 0.00000 35.94255 33.47508 DYNA EXTERN> -169.15722 -1195.24498 0.00000 -140.28603 0.00000 DYNA PRESS> 0.00000 52.41994 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 -999.70801 259.70324 -1259.41125 314.53337 DYNA PROP> 20.43714 -996.51280 265.99063 3.19521 311.78566 DYNA INTERN> 71.20590 98.37694 0.00000 33.24332 38.38019 DYNA EXTERN> -160.51205 -1193.42956 0.00000 -146.67599 0.00000 DYNA PRESS> 0.00000 -207.85711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.70801 259.70324 -1259.41125 314.53337 DYNA PROP> 20.43714 -999.12433 265.99063 0.58368 311.78566 DYNA INTERN> 71.20590 98.37694 0.00000 33.24332 38.38019 DYNA EXTERN> -160.51205 -1193.42956 0.00000 -146.67599 0.00000 DYNA PRESS> 0.00000 -207.85711 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 -998.90155 258.79704 -1257.69859 313.43585 DYNA PROP> 21.87089 -996.69398 266.00865 2.20757 -226.94952 DYNA INTERN> 78.03041 113.48428 0.00000 34.05174 31.34956 DYNA EXTERN> -184.24111 -1178.82792 0.00000 -151.54556 0.00000 DYNA PRESS> 0.00000 151.29968 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 -998.81827 228.61720 -1227.43547 276.88426 DYNA PROP> 21.63272 -996.59536 235.79271 2.22291 24.63817 DYNA INTERN> 79.09946 124.36745 0.00000 37.28013 44.27620 DYNA EXTERN> -179.23078 -1183.27271 0.00000 -149.95522 0.00000 DYNA PRESS> 0.00000 -16.42545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81827 228.61720 -1227.43547 276.88426 DYNA PROP> 21.63272 -995.45263 235.79271 3.36564 24.63817 DYNA INTERN> 79.09946 124.36745 0.00000 37.28013 44.27620 DYNA EXTERN> -179.23078 -1183.27271 0.00000 -149.95522 0.00000 DYNA PRESS> 0.00000 -16.42545 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 -999.10260 240.51729 -1239.61989 291.29677 DYNA PROP> 21.56018 -996.51055 247.52109 2.59206 13.81988 DYNA INTERN> 80.08456 114.67899 0.00000 41.51875 32.22536 DYNA EXTERN> -175.29102 -1183.11412 0.00000 -149.72241 0.00000 DYNA PRESS> 0.00000 -9.21326 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 -998.75368 249.50724 -1248.26091 302.18472 DYNA PROP> 21.97519 -996.51270 257.05652 2.24097 518.71492 DYNA INTERN> 87.42849 106.31244 0.00000 40.37705 35.96743 DYNA EXTERN> -183.02115 -1183.13244 0.00000 -152.19273 0.00000 DYNA PRESS> 0.00000 -345.80994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.84771 245.52338 -1242.37109 297.35977 AVER PROP> 21.22109 -994.50593 252.55189 2.34178 242.67365 AVER INTERN> 79.88127 111.46484 0.00000 40.10057 35.82834 AVER EXTERN> -177.92371 -1183.42775 0.00000 -148.29465 0.00000 AVER PRESS> 0.00000 -161.78244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 302.00000 2.58389 9.18311 9.16132 11.12190 FLUC PROP> 0.64466 2.52856 8.95538 0.40575 258.54455 FLUC INTERN> 5.88129 6.91263 0.00000 4.68483 4.39807 FLUC EXTERN> 7.71432 7.67384 0.00000 3.06731 0.00000 FLUC PRESS> 0.00000 172.36303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.43280126E-03 -7.43280126E-03 E AT STEP 0 : -990.78581 -990.78581 CORR. COEFFICIENT : -0.84857089 -0.84857089 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75368 249.50724 -1248.26091 302.18472 DYNA PROP> 21.97519 -996.12330 257.05652 2.63038 518.71492 DYNA INTERN> 87.42849 106.31244 0.00000 40.37705 35.96743 DYNA EXTERN> -183.02115 -1183.13244 0.00000 -152.19273 0.00000 DYNA PRESS> 0.00000 -345.80994 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 -999.68914 260.56118 -1260.25032 315.57244 DYNA PROP> 20.11177 -996.37709 266.83063 3.31205 156.62584 DYNA INTERN> 72.52920 102.22246 0.00000 44.60284 31.37395 DYNA EXTERN> -176.04676 -1182.37698 0.00000 -152.55502 0.00000 DYNA PRESS> 0.00000 -104.41722 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 -998.81066 245.96725 -1244.77791 297.89736 DYNA PROP> 21.70418 -996.47171 253.27317 2.33895 326.31733 DYNA INTERN> 87.75192 105.08423 0.00000 37.22822 31.85886 DYNA EXTERN> -165.82887 -1189.02416 0.00000 -151.84811 0.00000 DYNA PRESS> 0.00000 -217.54489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81066 245.96725 -1244.77791 297.89736 DYNA PROP> 21.70418 -996.14393 253.27317 2.66673 326.31733 DYNA INTERN> 87.75192 105.08423 0.00000 37.22822 31.85886 DYNA EXTERN> -165.82887 -1189.02416 0.00000 -151.84811 0.00000 DYNA PRESS> 0.00000 -217.54489 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 -999.51566 250.50989 -1250.02555 303.39906 DYNA PROP> 21.12908 -996.48293 257.30376 3.03273 -2.65693 DYNA INTERN> 76.86462 111.32717 0.00000 38.36523 34.80941 DYNA EXTERN> -175.04800 -1183.58112 0.00000 -152.76288 0.00000 DYNA PRESS> 0.00000 1.77129 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 -998.19233 235.21261 -1233.40494 284.87213 DYNA PROP> 22.83351 -996.51195 243.56527 1.68037 489.27700 DYNA INTERN> 94.33475 105.75959 0.00000 47.25382 38.53466 DYNA EXTERN> -179.40130 -1187.68372 0.00000 -152.20274 0.00000 DYNA PRESS> 0.00000 -326.18467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19233 235.21261 -1233.40494 284.87213 DYNA PROP> 22.83351 -995.60011 243.56527 2.59221 489.27700 DYNA INTERN> 94.33475 105.75959 0.00000 47.25382 38.53466 DYNA EXTERN> -179.40130 -1187.68372 0.00000 -152.20274 0.00000 DYNA PRESS> 0.00000 -326.18467 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 -999.27638 250.29718 -1249.57355 303.14144 DYNA PROP> 21.13121 -996.43462 257.60754 2.84176 528.36634 DYNA INTERN> 78.96637 121.95051 0.00000 39.62307 29.73590 DYNA EXTERN> -184.41246 -1187.40427 0.00000 -148.03269 0.00000 DYNA PRESS> 0.00000 -352.24423 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 -998.78364 251.16884 -1249.95248 304.19713 DYNA PROP> 22.44030 -996.41261 258.67768 2.37104 36.25964 DYNA INTERN> 89.88588 107.49001 0.00000 42.14640 28.65124 DYNA EXTERN> -179.85698 -1190.19924 0.00000 -148.06980 0.00000 DYNA PRESS> 0.00000 -24.17309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78364 251.16884 -1249.95248 304.19713 DYNA PROP> 22.44030 -995.24418 258.67768 3.53946 36.25964 DYNA INTERN> 89.88588 107.49001 0.00000 42.14640 28.65124 DYNA EXTERN> -179.85698 -1190.19924 0.00000 -148.06980 0.00000 DYNA PRESS> 0.00000 -24.17309 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 -1000.00350 247.69968 -1247.70318 299.99554 DYNA PROP> 20.77977 -996.51668 254.22989 3.48682 -170.96331 DYNA INTERN> 77.93294 111.94237 0.00000 46.46704 32.37265 DYNA EXTERN> -173.31454 -1194.65932 0.00000 -148.44431 0.00000 DYNA PRESS> 0.00000 113.97554 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 -998.71058 235.53446 -1234.24504 285.26193 DYNA PROP> 21.39239 -996.65708 243.29115 2.05350 289.72844 DYNA INTERN> 89.53156 121.75100 0.00000 38.65377 29.44965 DYNA EXTERN> -179.39897 -1185.04344 0.00000 -149.18862 0.00000 DYNA PRESS> 0.00000 -193.15229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71058 235.53446 -1234.24504 285.26193 DYNA PROP> 21.39239 -997.95925 243.29115 0.75133 289.72844 DYNA INTERN> 89.53156 121.75100 0.00000 38.65377 29.44965 DYNA EXTERN> -179.39897 -1185.04344 0.00000 -149.18862 0.00000 DYNA PRESS> 0.00000 -193.15229 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 -999.41495 242.32856 -1241.74350 293.49044 DYNA PROP> 21.80968 -996.67721 249.40069 2.73774 403.55288 DYNA INTERN> 92.94730 92.45784 0.00000 31.39955 38.31506 DYNA EXTERN> -173.12021 -1168.77314 0.00000 -154.96991 0.00000 DYNA PRESS> 0.00000 -269.03525 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 -999.46073 253.01614 -1252.47687 306.43445 DYNA PROP> 21.63319 -996.61064 260.11946 2.85008 464.70922 DYNA INTERN> 85.40445 97.04998 0.00000 38.67706 33.12418 DYNA EXTERN> -173.85578 -1177.20401 0.00000 -155.67276 0.00000 DYNA PRESS> 0.00000 -309.80615 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 304.00000 -998.99168 242.94041 -1241.93209 294.23146 AVER PROP> 21.75438 -996.52721 250.33260 2.46447 266.41240 AVER INTERN> 83.98529 109.91222 0.00000 40.58019 34.13504 AVER EXTERN> -176.29399 -1183.08867 0.00000 -151.16217 0.00000 AVER PRESS> 0.00000 -177.60827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 304.00000 0.42644 8.43194 8.69582 10.21214 FLUC PROP> 0.66383 0.10834 8.16950 0.45458 256.71152 FLUC INTERN> 6.25957 6.64908 0.00000 4.57347 3.76043 FLUC EXTERN> 6.63539 6.80877 0.00000 2.62612 0.00000 FLUC PRESS> 0.00000 171.14101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.05114366E-04 -2.05114366E-04 E AT STEP 0 : -996.42455 -996.42455 CORR. COEFFICIENT : -0.54655135 -0.54655135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.46073 253.01614 -1252.47687 306.43445 DYNA PROP> 21.63319 -996.92445 260.11946 2.53628 464.70922 DYNA INTERN> 85.40445 97.04998 0.00000 38.67706 33.12418 DYNA EXTERN> -173.85578 -1177.20401 0.00000 -155.67276 0.00000 DYNA PRESS> 0.00000 -309.80615 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 -998.81163 251.78319 -1250.59482 304.94119 DYNA PROP> 22.16406 -996.53124 259.51178 2.28039 678.00530 DYNA INTERN> 81.85955 107.72480 0.00000 37.03384 32.85103 DYNA EXTERN> -173.60171 -1184.56252 0.00000 -151.89982 0.00000 DYNA PRESS> 0.00000 -452.00353 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 -998.40577 241.04324 -1239.44900 291.93375 DYNA PROP> 22.23408 -996.49205 249.15552 1.91371 60.38466 DYNA INTERN> 86.09301 105.10117 0.00000 35.23572 44.31596 DYNA EXTERN> -178.52856 -1180.02857 0.00000 -151.63773 0.00000 DYNA PRESS> 0.00000 -40.25644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.40577 241.04324 -1239.44900 291.93375 DYNA PROP> 22.23408 -996.83739 249.15552 1.56838 60.38466 DYNA INTERN> 86.09301 105.10117 0.00000 35.23572 44.31596 DYNA EXTERN> -178.52856 -1180.02857 0.00000 -151.63773 0.00000 DYNA PRESS> 0.00000 -40.25644 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 -998.69540 246.05071 -1244.74610 297.99843 DYNA PROP> 21.60872 -996.42609 253.70117 2.26930 168.33307 DYNA INTERN> 74.49169 122.88644 0.00000 37.20924 33.92315 DYNA EXTERN> -184.21137 -1177.18404 0.00000 -151.86122 0.00000 DYNA PRESS> 0.00000 -112.22205 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 -998.18915 226.42148 -1224.61063 274.22496 DYNA PROP> 22.87886 -996.36246 234.51668 1.82669 790.58704 DYNA INTERN> 88.37792 116.81583 0.00000 38.76808 44.34493 DYNA EXTERN> -187.83681 -1174.08996 0.00000 -150.99062 0.00000 DYNA PRESS> 0.00000 -527.05803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18915 226.42148 -1224.61063 274.22496 DYNA PROP> 22.87886 -996.12148 234.51668 2.06767 790.58704 DYNA INTERN> 88.37792 116.81583 0.00000 38.76808 44.34493 DYNA EXTERN> -187.83681 -1174.08996 0.00000 -150.99062 0.00000 DYNA PRESS> 0.00000 -527.05803 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 -999.80105 260.62018 -1260.42123 315.64390 DYNA PROP> 19.93947 -996.28744 266.92090 3.51362 155.71533 DYNA INTERN> 70.69026 103.74094 0.00000 38.24509 32.56499 DYNA EXTERN> -179.74671 -1176.75063 0.00000 -149.16518 0.00000 DYNA PRESS> 0.00000 -103.81022 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 -998.99810 250.02586 -1249.02396 302.81285 DYNA PROP> 21.18880 -996.36764 257.26845 2.63046 -241.09264 DYNA INTERN> 83.65572 112.75022 0.00000 34.98346 35.37499 DYNA EXTERN> -169.86601 -1195.04217 0.00000 -150.88017 0.00000 DYNA PRESS> 0.00000 160.72843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99810 250.02586 -1249.02396 302.81285 DYNA PROP> 21.18880 -997.18653 257.26845 1.81157 -241.09264 DYNA INTERN> 83.65572 112.75022 0.00000 34.98346 35.37499 DYNA EXTERN> -169.86601 -1195.04217 0.00000 -150.88017 0.00000 DYNA PRESS> 0.00000 160.72843 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 -998.89250 247.65583 -1246.54833 299.94244 DYNA PROP> 21.35392 -996.25327 254.89046 2.63922 133.85347 DYNA INTERN> 81.44629 117.69169 0.00000 41.42246 31.99674 DYNA EXTERN> -180.37996 -1188.73812 0.00000 -149.98743 0.00000 DYNA PRESS> 0.00000 -89.23565 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 -998.85683 250.12663 -1248.98346 302.93489 DYNA PROP> 21.86654 -996.45338 257.29581 2.40345 295.72148 DYNA INTERN> 84.40937 116.08295 0.00000 42.24668 30.68021 DYNA EXTERN> -182.42064 -1188.72762 0.00000 -151.25441 0.00000 DYNA PRESS> 0.00000 -197.14765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.85683 250.12663 -1248.98346 302.93489 DYNA PROP> 21.86654 -998.37433 257.29581 0.48250 295.72148 DYNA INTERN> 84.40937 116.08295 0.00000 42.24668 30.68021 DYNA EXTERN> -182.42064 -1188.72762 0.00000 -151.25441 0.00000 DYNA PRESS> 0.00000 -197.14765 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 -998.54321 237.08349 -1235.62671 287.13800 DYNA PROP> 22.02817 -996.47011 244.54856 2.07310 262.37079 DYNA INTERN> 79.24975 121.02056 0.00000 38.17320 38.67936 DYNA EXTERN> -182.86634 -1181.28385 0.00000 -148.59937 0.00000 DYNA PRESS> 0.00000 -174.91386 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 -998.49255 239.69832 -1238.19087 290.30488 DYNA PROP> 21.84493 -996.56160 247.45205 1.93095 701.27232 DYNA INTERN> 82.22107 108.57207 0.00000 49.04824 29.78828 DYNA EXTERN> -188.53675 -1165.84406 0.00000 -153.43973 0.00000 DYNA PRESS> 0.00000 -467.51488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.86313 244.57042 -1243.43355 296.20561 AVER PROP> 21.67062 -996.40267 251.95330 2.46046 237.02757 AVER INTERN> 81.62767 111.94865 0.00000 38.01635 35.41575 AVER EXTERN> -178.32449 -1181.42424 0.00000 -150.69324 0.00000 AVER PRESS> 0.00000 -158.01838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 306.00000 0.37853 7.73955 8.01256 9.37357 FLUC PROP> 0.60779 0.09355 7.50699 0.40088 244.27780 FLUC INTERN> 5.80464 7.06219 0.00000 4.01405 3.93593 FLUC EXTERN> 7.82007 6.75741 0.00000 1.56689 0.00000 FLUC PRESS> 0.00000 162.85187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.50773390E-05 7.50773390E-05 E AT STEP 0 : -996.44025 -996.44025 CORR. COEFFICIENT : 0.23166163 0.23166163 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49255 239.69832 -1238.19087 290.30488 DYNA PROP> 21.84493 -995.62707 247.45205 2.86548 701.27232 DYNA INTERN> 82.22107 108.57207 0.00000 49.04824 29.78828 DYNA EXTERN> -188.53675 -1165.84406 0.00000 -153.43973 0.00000 DYNA PRESS> 0.00000 -467.51488 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 -998.37680 234.12065 -1232.49745 283.54963 DYNA PROP> 22.42440 -996.45219 241.91917 1.92461 338.70800 DYNA INTERN> 82.36540 109.89944 0.00000 46.80845 36.55344 DYNA EXTERN> -175.70317 -1183.52650 0.00000 -148.89452 0.00000 DYNA PRESS> 0.00000 -225.80534 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 -998.99709 240.88225 -1239.87935 291.73878 DYNA PROP> 21.44377 -996.35268 248.04384 2.64441 357.85269 DYNA INTERN> 89.29212 105.18004 0.00000 43.36740 36.04841 DYNA EXTERN> -184.17064 -1181.30828 0.00000 -148.28839 0.00000 DYNA PRESS> 0.00000 -238.56846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99709 240.88225 -1239.87935 291.73878 DYNA PROP> 21.44377 -994.39442 248.04384 4.60267 357.85269 DYNA INTERN> 89.29212 105.18004 0.00000 43.36740 36.04841 DYNA EXTERN> -184.17064 -1181.30828 0.00000 -148.28839 0.00000 DYNA PRESS> 0.00000 -238.56846 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 -998.29145 233.17548 -1231.46693 282.40490 DYNA PROP> 22.20588 -996.39363 240.94487 1.89782 129.90145 DYNA INTERN> 92.82107 104.65479 0.00000 43.80215 34.85933 DYNA EXTERN> -178.50076 -1182.12009 0.00000 -146.98343 0.00000 DYNA PRESS> 0.00000 -86.60097 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 -998.99501 246.24872 -1245.24373 298.23825 DYNA PROP> 21.57863 -996.41576 253.39988 2.57925 359.70808 DYNA INTERN> 88.26287 110.20065 0.00000 36.28883 36.12514 DYNA EXTERN> -186.91242 -1184.62709 0.00000 -144.58172 0.00000 DYNA PRESS> 0.00000 -239.80539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99501 246.24872 -1245.24373 298.23825 DYNA PROP> 21.57863 -998.18619 253.39988 0.80882 359.70808 DYNA INTERN> 88.26287 110.20065 0.00000 36.28883 36.12514 DYNA EXTERN> -186.91242 -1184.62709 0.00000 -144.58172 0.00000 DYNA PRESS> 0.00000 -239.80539 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 -999.59870 253.85661 -1253.45531 307.45236 DYNA PROP> 20.53826 -996.39766 260.35041 3.20104 -62.04175 DYNA INTERN> 73.70945 115.63161 0.00000 33.84909 40.59536 DYNA EXTERN> -174.20064 -1195.12775 0.00000 -147.91242 0.00000 DYNA PRESS> 0.00000 41.36117 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 -998.64712 232.90324 -1231.55036 282.07519 DYNA PROP> 21.70706 -996.35524 240.31012 2.29188 53.31968 DYNA INTERN> 81.48551 121.25339 0.00000 46.32164 36.14587 DYNA EXTERN> -173.64896 -1197.46977 0.00000 -145.63803 0.00000 DYNA PRESS> 0.00000 -35.54645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64712 232.90324 -1231.55036 282.07519 DYNA PROP> 21.70706 -996.81312 240.31012 1.83401 53.31968 DYNA INTERN> 81.48551 121.25339 0.00000 46.32164 36.14587 DYNA EXTERN> -173.64896 -1197.46977 0.00000 -145.63803 0.00000 DYNA PRESS> 0.00000 -35.54645 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 -998.29660 239.42137 -1237.71796 289.96946 DYNA PROP> 21.84590 -996.44116 246.93510 1.85543 437.10181 DYNA INTERN> 83.34041 110.91756 0.00000 47.28715 30.49632 DYNA EXTERN> -180.47322 -1181.12439 0.00000 -148.16180 0.00000 DYNA PRESS> 0.00000 -291.40121 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 -998.45854 239.15941 -1237.61795 289.65220 DYNA PROP> 21.92953 -996.49195 246.65053 1.96659 1179.12810 DYNA INTERN> 87.71761 111.26819 0.00000 35.84832 34.84274 DYNA EXTERN> -180.78141 -1175.90926 0.00000 -150.60415 0.00000 DYNA PRESS> 0.00000 -786.08540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45854 239.15941 -1237.61795 289.65220 DYNA PROP> 21.92953 -995.24178 246.65053 3.21677 1179.12810 DYNA INTERN> 87.71761 111.26819 0.00000 35.84832 34.84274 DYNA EXTERN> -180.78141 -1175.90926 0.00000 -150.60415 0.00000 DYNA PRESS> 0.00000 -786.08540 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 -999.22002 240.30709 -1239.52711 291.04219 DYNA PROP> 20.66064 -996.53930 247.19228 2.68071 721.09746 DYNA INTERN> 77.81783 110.85125 0.00000 47.67389 40.01299 DYNA EXTERN> -183.29959 -1179.91345 0.00000 -152.67002 0.00000 DYNA PRESS> 0.00000 -480.73164 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 -999.12074 233.50191 -1232.62264 282.80025 DYNA PROP> 20.87807 -996.50971 240.44076 2.61102 779.19214 DYNA INTERN> 83.18641 107.54351 0.00000 35.56046 36.81286 DYNA EXTERN> -172.37547 -1169.38729 0.00000 -153.96313 0.00000 DYNA PRESS> 0.00000 -519.46143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.84451 241.89937 -1240.74388 292.97064 AVER PROP> 21.52747 -996.43398 249.12940 2.41053 255.26980 AVER INTERN> 82.48403 111.68589 0.00000 41.73419 34.50391 AVER EXTERN> -179.21874 -1183.43930 0.00000 -148.49387 0.00000 AVER PRESS> 0.00000 -170.17987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 308.00000 0.36858 8.13206 8.37319 9.84895 FLUC PROP> 0.62125 0.08320 7.91932 0.39435 278.68140 FLUC INTERN> 5.96881 7.30653 0.00000 5.11419 3.99918 FLUC EXTERN> 6.34266 6.58005 0.00000 2.65482 0.00000 FLUC PRESS> 0.00000 185.78760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.78579381E-05 -9.78579381E-05 E AT STEP 0 : -996.38501 -996.38501 CORR. COEFFICIENT : -0.33951943 -0.33951943 VELOCITIES HAVE BEEN SCALED - 1.03506 OLD TEMPERATURE - 282.8003 NEW TEMPERATURE - 302.9794 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8281279 VELOCITY : -1.41591756E-15 -6.11715702E-15 9.10243080E-03 ANGULAR MOMENTUM : -4.7237755 110.06435 1.07852008E-09 KINETIC ENERGY : 0.14570605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.63136 249.99128 -1232.62264 302.77097 DYNA PROP> 20.87807 -980.31742 256.93364 2.31394 781.15451 DYNA INTERN> 83.18641 107.54351 0.00000 35.56046 36.81286 DYNA EXTERN> -172.37547 -1169.38729 0.00000 -153.96313 0.00000 DYNA PRESS> 0.00000 -520.76967 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 -981.52762 236.72626 -1218.25388 286.70535 DYNA PROP> 23.23388 -979.70328 244.67754 1.82433 -12.29934 DYNA INTERN> 89.83205 109.32061 0.00000 35.41061 41.06613 DYNA EXTERN> -171.47942 -1172.55492 0.00000 -149.84894 0.00000 DYNA PRESS> 0.00000 8.19956 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 -981.41398 241.25654 -1222.67052 292.19209 DYNA PROP> 23.11551 -979.62557 249.38622 1.78841 280.12095 DYNA INTERN> 93.44417 106.79193 0.00000 40.20717 41.28346 DYNA EXTERN> -180.89285 -1174.18940 0.00000 -149.31500 0.00000 DYNA PRESS> 0.00000 -186.74730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.41398 241.25654 -1222.67052 292.19209 DYNA PROP> 23.11551 -976.64239 249.38622 4.77159 280.12095 DYNA INTERN> 93.44417 106.79193 0.00000 40.20717 41.28346 DYNA EXTERN> -180.89285 -1174.18940 0.00000 -149.31500 0.00000 DYNA PRESS> 0.00000 -186.74730 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 -982.14307 259.07619 -1241.21926 313.77393 DYNA PROP> 21.86745 -979.46875 266.30169 2.67431 552.29526 DYNA INTERN> 81.73908 126.12923 0.00000 36.19879 32.51706 DYNA EXTERN> -174.08316 -1200.71780 0.00000 -143.00247 0.00000 DYNA PRESS> 0.00000 -368.19684 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 -982.47455 243.57899 -1226.05354 295.00486 DYNA PROP> 21.41711 -979.42519 250.45862 3.04936 131.10732 DYNA INTERN> 78.96502 118.29260 0.00000 46.18525 37.45675 DYNA EXTERN> -181.59041 -1181.75781 0.00000 -143.60493 0.00000 DYNA PRESS> 0.00000 -87.40488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98584 OLD TEMPERATURE - 295.0049 NEW TEMPERATURE - 286.7114 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8080071 VELOCITY : -1.68788889E-15 1.00502811E-14 4.01909122E-03 ANGULAR MOMENTUM : 2.2701892 359.10482 -5.57316390E-10 KINETIC ENERGY : 2.84065529E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.64664 236.40690 -1226.05354 286.31856 DYNA PROP> 21.41711 -987.35556 243.28400 2.29108 130.16832 DYNA INTERN> 78.96502 118.29260 0.00000 46.18525 37.45675 DYNA EXTERN> -181.59041 -1181.75781 0.00000 -143.60493 0.00000 DYNA PRESS> 0.00000 -86.77888 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 -988.82800 235.23400 -1224.06200 284.89804 DYNA PROP> 23.02947 -986.77354 243.03582 2.05446 616.04346 DYNA INTERN> 90.27219 116.03613 0.00000 51.89306 36.03371 DYNA EXTERN> -189.22599 -1183.89218 0.00000 -145.17891 0.00000 DYNA PRESS> 0.00000 -410.69564 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 -988.86985 239.27925 -1228.14910 289.79734 DYNA PROP> 23.00749 -986.76538 246.93860 2.10447 376.70461 DYNA INTERN> 87.13618 112.59654 0.00000 45.33716 35.41820 DYNA EXTERN> -178.40940 -1180.18771 0.00000 -150.04006 0.00000 DYNA PRESS> 0.00000 -251.13641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.86985 239.27925 -1228.14910 289.79734 DYNA PROP> 23.00749 -984.37263 246.93860 4.49722 376.70461 DYNA INTERN> 87.13618 112.59654 0.00000 45.33716 35.41820 DYNA EXTERN> -178.40940 -1180.18771 0.00000 -150.04006 0.00000 DYNA PRESS> 0.00000 -251.13641 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 -989.60295 256.64045 -1246.24341 310.82395 DYNA PROP> 20.96689 -986.81428 263.59094 2.78868 -5.06778 DYNA INTERN> 71.61288 113.94524 0.00000 42.02035 33.02904 DYNA EXTERN> -175.57137 -1180.52011 0.00000 -150.75946 0.00000 DYNA PRESS> 0.00000 3.37852 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 -989.26296 250.01618 -1239.27914 302.80112 DYNA PROP> 22.34402 -986.97377 257.57465 2.28919 174.55535 DYNA INTERN> 80.51885 122.08176 0.00000 47.37585 32.51390 DYNA EXTERN> -189.83996 -1177.38477 0.00000 -154.54476 0.00000 DYNA PRESS> 0.00000 -116.37023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.26296 250.01618 -1239.27914 302.80112 DYNA PROP> 22.34402 -985.03165 257.57465 4.23131 174.55535 DYNA INTERN> 80.51885 122.08176 0.00000 47.37585 32.51390 DYNA EXTERN> -189.83996 -1177.38477 0.00000 -154.54476 0.00000 DYNA PRESS> 0.00000 -116.37023 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 -989.84701 239.71841 -1229.56542 290.32922 DYNA PROP> 21.17572 -986.85486 246.46397 2.99216 534.77732 DYNA INTERN> 78.91305 127.53012 0.00000 43.58653 37.77706 DYNA EXTERN> -178.04498 -1186.13674 0.00000 -153.19046 0.00000 DYNA PRESS> 0.00000 -356.51821 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 -989.30497 249.27113 -1238.57610 301.89877 DYNA PROP> 22.12327 -986.87483 256.54586 2.43014 260.73328 DYNA INTERN> 80.81605 108.38344 0.00000 39.94267 31.15400 DYNA EXTERN> -168.22127 -1178.41491 0.00000 -152.23609 0.00000 DYNA PRESS> 0.00000 -173.82219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.38778 247.83068 -1234.21845 300.15420 AVER PROP> 21.86142 -983.93582 255.18749 2.45196 254.70109 AVER INTERN> 83.50693 113.26006 0.00000 41.45229 35.75871 AVER EXTERN> -176.73493 -1182.13800 0.00000 -149.32350 0.00000 AVER PRESS> 0.00000 -169.80073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 310.00000 3.58952 8.44712 8.64115 10.23052 FLUC PROP> 0.60359 3.57977 8.23433 0.38522 298.12844 FLUC INTERN> 6.23956 7.26217 0.00000 4.47677 3.95947 FLUC EXTERN> 7.71940 7.82054 0.00000 4.06128 0.00000 FLUC PRESS> 0.00000 198.75229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05548571E-02 -1.05548571E-02 E AT STEP 0 : -978.65311 -978.65311 CORR. COEFFICIENT : -0.85115137 -0.85115137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.30497 249.27113 -1238.57610 301.89877 DYNA PROP> 22.12327 -986.56914 256.54586 2.73583 260.73328 DYNA INTERN> 80.81605 108.38344 0.00000 39.94267 31.15400 DYNA EXTERN> -168.22127 -1178.41491 0.00000 -152.23609 0.00000 DYNA PRESS> 0.00000 -173.82219 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 -989.82705 248.50816 -1238.33521 300.97472 DYNA PROP> 20.42624 -986.87987 255.07007 2.94718 -88.86802 DYNA INTERN> 75.12546 112.19478 0.00000 42.38600 34.86471 DYNA EXTERN> -163.85786 -1188.61631 0.00000 -150.43199 0.00000 DYNA PRESS> 0.00000 59.24535 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 -988.58673 234.55538 -1223.14212 284.07615 DYNA PROP> 22.36842 -986.94330 242.31335 1.64343 112.83148 DYNA INTERN> 85.79602 118.87695 0.00000 42.98103 38.22287 DYNA EXTERN> -171.32310 -1189.43469 0.00000 -148.26119 0.00000 DYNA PRESS> 0.00000 -75.22098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.58673 234.55538 -1223.14212 284.07615 DYNA PROP> 22.36842 -986.43615 242.31335 2.15058 112.83148 DYNA INTERN> 85.79602 118.87695 0.00000 42.98103 38.22287 DYNA EXTERN> -171.32310 -1189.43469 0.00000 -148.26119 0.00000 DYNA PRESS> 0.00000 -75.22098 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 -989.38353 256.20152 -1245.58505 310.29235 DYNA PROP> 20.64466 -986.84458 263.05284 2.53895 286.30781 DYNA INTERN> 72.93064 108.66031 0.00000 43.91742 35.11685 DYNA EXTERN> -170.56296 -1187.93077 0.00000 -147.71653 0.00000 DYNA PRESS> 0.00000 -190.87187 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 -989.04667 244.90846 -1233.95512 296.61502 DYNA PROP> 20.97217 -986.85085 251.88805 2.19581 491.39954 DYNA INTERN> 82.44768 114.52251 0.00000 42.55422 28.28622 DYNA EXTERN> -178.44349 -1175.31431 0.00000 -148.00796 0.00000 DYNA PRESS> 0.00000 -327.59969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.04667 244.90846 -1233.95512 296.61502 DYNA PROP> 20.97217 -988.09309 251.88805 0.95358 491.39954 DYNA INTERN> 82.44768 114.52251 0.00000 42.55422 28.28622 DYNA EXTERN> -178.44349 -1175.31431 0.00000 -148.00796 0.00000 DYNA PRESS> 0.00000 -327.59969 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 -989.44949 240.49371 -1229.94321 291.26821 DYNA PROP> 20.23668 -986.88189 247.14554 2.56760 540.59206 DYNA INTERN> 75.95721 123.45776 0.00000 48.70541 39.72635 DYNA EXTERN> -175.45172 -1194.31572 0.00000 -148.02249 0.00000 DYNA PRESS> 0.00000 -360.39470 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 -988.62904 241.46362 -1230.09266 292.44289 DYNA PROP> 21.55660 -987.03588 248.84574 1.59316 50.21523 DYNA INTERN> 78.29616 118.49363 0.00000 40.46269 37.96276 DYNA EXTERN> -179.90996 -1177.08638 0.00000 -148.31156 0.00000 DYNA PRESS> 0.00000 -33.47682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.62904 241.46362 -1230.09266 292.44289 DYNA PROP> 21.55660 -990.07276 248.84574 -1.44372 50.21523 DYNA INTERN> 78.29616 118.49363 0.00000 40.46269 37.96276 DYNA EXTERN> -179.90996 -1177.08638 0.00000 -148.31156 0.00000 DYNA PRESS> 0.00000 -33.47682 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 -990.00326 239.43717 -1229.44043 289.98861 DYNA PROP> 19.93918 -986.89778 245.57798 3.10547 47.88630 DYNA INTERN> 65.65188 120.41570 0.00000 40.47856 35.41066 DYNA EXTERN> -168.18196 -1173.99657 0.00000 -149.21869 0.00000 DYNA PRESS> 0.00000 -31.92420 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 -988.54444 241.95741 -1230.50185 293.04093 DYNA PROP> 22.00931 -986.89695 249.48432 1.64749 193.65169 DYNA INTERN> 84.61425 107.76266 0.00000 47.90464 30.71697 DYNA EXTERN> -180.09987 -1169.64657 0.00000 -151.75392 0.00000 DYNA PRESS> 0.00000 -129.10113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.54444 241.95741 -1230.50185 293.04093 DYNA PROP> 22.00931 -986.42332 249.48432 2.12112 193.65169 DYNA INTERN> 84.61425 107.76266 0.00000 47.90464 30.71697 DYNA EXTERN> -180.09987 -1169.64657 0.00000 -151.75392 0.00000 DYNA PRESS> 0.00000 -129.10113 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 -989.21649 249.21704 -1238.43354 301.83326 DYNA PROP> 21.01907 -986.80514 256.27789 2.41136 453.42060 DYNA INTERN> 78.73775 117.34692 0.00000 46.09048 31.71359 DYNA EXTERN> -185.56870 -1175.75529 0.00000 -150.99828 0.00000 DYNA PRESS> 0.00000 -302.28040 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 -989.13121 249.60393 -1238.73514 302.30183 DYNA PROP> 21.19131 -986.78282 256.81540 2.34840 129.63460 DYNA INTERN> 71.59921 120.80894 0.00000 34.60459 39.63420 DYNA EXTERN> -171.81730 -1185.45916 0.00000 -148.10562 0.00000 DYNA PRESS> 0.00000 -86.42307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.22630 246.58313 -1235.80943 298.64326 AVER PROP> 21.17002 -986.89089 253.59032 2.33541 258.31201 AVER INTERN> 80.02220 114.18871 0.00000 42.69392 34.78292 AVER EXTERN> -176.05430 -1181.94768 0.00000 -149.49520 0.00000 AVER PRESS> 0.00000 -172.20801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 312.00000 0.38015 8.42153 8.65895 10.19954 FLUC PROP> 0.66062 0.07961 8.21519 0.40993 246.19196 FLUC INTERN> 6.51151 7.44291 0.00000 4.33777 4.10470 FLUC EXTERN> 6.98984 7.70074 0.00000 1.64976 0.00000 FLUC PRESS> 0.00000 164.12798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38881835E-05 3.38881835E-05 E AT STEP 0 : -986.90786 -986.90786 CORR. COEFFICIENT : 0.12288445 0.12288445 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.13121 249.60393 -1238.73514 302.30183 DYNA PROP> 21.19131 -987.26963 256.81540 1.86159 129.63460 DYNA INTERN> 71.59921 120.80894 0.00000 34.60459 39.63420 DYNA EXTERN> -171.81730 -1185.45916 0.00000 -148.10562 0.00000 DYNA PRESS> 0.00000 -86.42307 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 -988.80833 244.97074 -1233.77906 296.69045 DYNA PROP> 21.68333 -986.78165 252.40070 2.02668 416.44079 DYNA INTERN> 76.88195 114.86962 0.00000 42.16718 37.39512 DYNA EXTERN> -172.03204 -1182.13170 0.00000 -150.92919 0.00000 DYNA PRESS> 0.00000 -277.62720 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 -988.76285 241.97793 -1230.74079 293.06579 DYNA PROP> 22.55511 -986.82305 249.79937 1.93981 -24.36819 DYNA INTERN> 81.80734 101.66816 0.00000 44.12527 34.81452 DYNA EXTERN> -172.93066 -1171.07233 0.00000 -149.15307 0.00000 DYNA PRESS> 0.00000 16.24546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.76285 241.97793 -1230.74079 293.06579 DYNA PROP> 22.55511 -984.60348 249.79937 4.15937 -24.36819 DYNA INTERN> 81.80734 101.66816 0.00000 44.12527 34.81452 DYNA EXTERN> -172.93066 -1171.07233 0.00000 -149.15307 0.00000 DYNA PRESS> 0.00000 16.24546 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 -988.71379 236.24454 -1224.95833 286.12192 DYNA PROP> 22.94235 -986.84616 244.15333 1.86763 427.91402 DYNA INTERN> 96.51521 110.59890 0.00000 41.64655 27.73611 DYNA EXTERN> -178.24039 -1172.74399 0.00000 -150.47071 0.00000 DYNA PRESS> 0.00000 -285.27601 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 -989.35063 242.33211 -1231.68274 293.49474 DYNA PROP> 21.66794 -986.79273 249.75525 2.55790 386.47005 DYNA INTERN> 79.81011 107.37002 0.00000 46.05166 38.14433 DYNA EXTERN> -178.52059 -1172.79985 0.00000 -151.73843 0.00000 DYNA PRESS> 0.00000 -257.64670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.35063 242.33211 -1231.68274 293.49474 DYNA PROP> 21.66794 -986.73052 249.75525 2.62011 386.47005 DYNA INTERN> 79.81011 107.37002 0.00000 46.05166 38.14433 DYNA EXTERN> -178.52059 -1172.79985 0.00000 -151.73843 0.00000 DYNA PRESS> 0.00000 -257.64670 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 -989.17991 255.53053 -1244.71044 309.47969 DYNA PROP> 21.95421 -986.82102 263.00213 2.35890 231.08285 DYNA INTERN> 83.97107 102.42997 0.00000 41.46419 37.68170 DYNA EXTERN> -179.24913 -1179.29820 0.00000 -151.71004 0.00000 DYNA PRESS> 0.00000 -154.05523 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 -988.81510 241.35144 -1230.16654 292.30703 DYNA PROP> 22.63930 -986.87687 249.02317 1.93823 961.24147 DYNA INTERN> 88.31491 114.58119 0.00000 37.16511 31.41438 DYNA EXTERN> -184.05303 -1165.80480 0.00000 -151.78430 0.00000 DYNA PRESS> 0.00000 -640.82765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.81510 241.35144 -1230.16654 292.30703 DYNA PROP> 22.63930 -987.83941 249.02317 0.97568 961.24147 DYNA INTERN> 88.31491 114.58119 0.00000 37.16511 31.41438 DYNA EXTERN> -184.05303 -1165.80480 0.00000 -151.78430 0.00000 DYNA PRESS> 0.00000 -640.82765 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 -989.33201 255.65340 -1244.98541 309.62851 DYNA PROP> 21.84571 -986.86741 262.89215 2.46460 136.37350 DYNA INTERN> 79.62648 106.97609 0.00000 34.33768 43.04193 DYNA EXTERN> -180.16301 -1176.34699 0.00000 -152.45759 0.00000 DYNA PRESS> 0.00000 -90.91567 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 -989.21858 251.30004 -1240.51862 304.35603 DYNA PROP> 22.07053 -986.87614 258.69339 2.34244 186.52739 DYNA INTERN> 81.53368 102.74986 0.00000 45.42682 42.24700 DYNA EXTERN> -178.19147 -1180.51669 0.00000 -153.76781 0.00000 DYNA PRESS> 0.00000 -124.35159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99153 OLD TEMPERATURE - 304.3560 NEW TEMPERATURE - 299.2208 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.9665572 VELOCITY : 5.52440726E-14 2.12804303E-15 -1.71445155E-02 ANGULAR MOMENTUM : -406.60456 55.481824 -5.72998622E-11 KINETIC ENERGY : 0.51690798 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54554 245.97307 -1240.51862 297.90441 DYNA PROP> 22.07053 -992.08044 253.36523 2.46510 186.00365 DYNA INTERN> 81.53368 102.74986 0.00000 45.42682 42.24700 DYNA EXTERN> -178.19147 -1180.51669 0.00000 -153.76781 0.00000 DYNA PRESS> 0.00000 -124.00243 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 -994.92779 236.65216 -1231.57995 286.61560 DYNA PROP> 21.11804 -992.27344 243.41193 2.65435 210.95447 DYNA INTERN> 78.52784 100.97892 0.00000 52.07977 37.10402 DYNA EXTERN> -171.63085 -1174.08654 0.00000 -154.55311 0.00000 DYNA PRESS> 0.00000 -140.63631 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 -994.92088 239.73691 -1234.65779 290.35163 DYNA PROP> 21.24228 -992.25358 246.64436 2.66730 159.59576 DYNA INTERN> 87.61174 100.29984 0.00000 43.92880 31.50995 DYNA EXTERN> -174.01982 -1170.54082 0.00000 -153.44747 0.00000 DYNA PRESS> 0.00000 -106.39717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.33451 246.62682 -1236.96133 298.69617 AVER PROP> 21.60763 -987.90942 253.89858 2.42509 254.35696 AVER INTERN> 81.56072 111.02295 0.00000 40.92455 34.88405 AVER EXTERN> -176.44695 -1177.29902 0.00000 -151.60762 0.00000 AVER PRESS> 0.00000 -169.57130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 314.00000 2.21828 8.99997 8.82172 10.90010 FLUC PROP> 0.68322 2.20528 8.78573 0.44175 254.62596 FLUC INTERN> 6.19036 7.59809 0.00000 4.53418 4.05432 FLUC EXTERN> 6.76330 6.16866 0.00000 1.77911 0.00000 FLUC PRESS> 0.00000 169.75064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.33528396E-03 -5.33528396E-03 E AT STEP 0 : -985.23911 -985.23911 CORR. COEFFICIENT : -0.69839719 -0.69839719 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.92088 239.73691 -1234.65779 290.35163 DYNA PROP> 21.24228 -990.42923 246.64436 4.49165 159.59576 DYNA INTERN> 87.61174 100.29984 0.00000 43.92880 31.50995 DYNA EXTERN> -174.01982 -1170.54082 0.00000 -153.44747 0.00000 DYNA PRESS> 0.00000 -106.39717 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 -994.73314 244.64552 -1239.37866 296.29658 DYNA PROP> 21.70738 -992.31749 252.03447 2.41564 -76.40003 DYNA INTERN> 82.94439 104.76626 0.00000 50.81011 36.36862 DYNA EXTERN> -168.31574 -1193.86403 0.00000 -152.08827 0.00000 DYNA PRESS> 0.00000 50.93335 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 -994.17947 240.76292 -1234.94239 291.59425 DYNA PROP> 22.44907 -992.33892 248.49776 1.84055 328.95107 DYNA INTERN> 92.15047 106.20300 0.00000 38.47573 36.84746 DYNA EXTERN> -175.50383 -1182.31205 0.00000 -150.80317 0.00000 DYNA PRESS> 0.00000 -219.30071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17947 240.76292 -1234.94239 291.59425 DYNA PROP> 22.44907 -991.01471 248.49776 3.16476 328.95107 DYNA INTERN> 92.15047 106.20300 0.00000 38.47573 36.84746 DYNA EXTERN> -175.50383 -1182.31205 0.00000 -150.80317 0.00000 DYNA PRESS> 0.00000 -219.30071 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 -994.61313 247.69822 -1242.31135 299.99378 DYNA PROP> 21.47879 -992.33421 254.78542 2.27893 944.77758 DYNA INTERN> 86.71964 113.58514 0.00000 44.18234 37.65294 DYNA EXTERN> -186.58383 -1186.68324 0.00000 -151.18434 0.00000 DYNA PRESS> 0.00000 -629.85172 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 -995.22826 251.57140 -1246.79967 304.68469 DYNA PROP> 20.33403 -992.28636 258.03390 2.94190 702.81976 DYNA INTERN> 80.24952 112.92536 0.00000 38.39986 41.51708 DYNA EXTERN> -182.75513 -1185.37627 0.00000 -151.76009 0.00000 DYNA PRESS> 0.00000 -468.54651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.22826 251.57140 -1246.79967 304.68469 DYNA PROP> 20.33403 -994.30641 258.03390 0.92186 702.81976 DYNA INTERN> 80.24952 112.92536 0.00000 38.39986 41.51708 DYNA EXTERN> -182.75513 -1185.37627 0.00000 -151.76009 0.00000 DYNA PRESS> 0.00000 -468.54651 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 -994.96219 252.73757 -1247.69976 306.09707 DYNA PROP> 20.62929 -992.30226 259.51335 2.65993 -68.66564 DYNA INTERN> 75.94136 106.38782 0.00000 37.19784 41.30691 DYNA EXTERN> -171.45705 -1189.35535 0.00000 -147.72130 0.00000 DYNA PRESS> 0.00000 45.77709 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 -995.12009 266.15948 -1261.27957 322.35270 DYNA PROP> 19.90209 -992.15395 272.34513 2.96614 368.13109 DYNA INTERN> 74.29404 112.80733 0.00000 35.96070 30.78417 DYNA EXTERN> -185.55293 -1180.44273 0.00000 -149.13015 0.00000 DYNA PRESS> 0.00000 -245.42073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.12009 266.15948 -1261.27957 322.35270 DYNA PROP> 19.90209 -992.62615 272.34513 2.49393 368.13109 DYNA INTERN> 74.29404 112.80733 0.00000 35.96070 30.78417 DYNA EXTERN> -185.55293 -1180.44273 0.00000 -149.13015 0.00000 DYNA PRESS> 0.00000 -245.42073 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 -994.92789 256.26683 -1251.19472 310.37144 DYNA PROP> 20.67063 -992.15739 262.80786 2.77050 540.66228 DYNA INTERN> 83.56894 104.26449 0.00000 37.27443 38.93076 DYNA EXTERN> -178.34166 -1185.34486 0.00000 -151.54682 0.00000 DYNA PRESS> 0.00000 -360.44152 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 -995.03915 260.64378 -1255.68292 315.67248 DYNA PROP> 20.13615 -992.07666 267.09960 2.96249 339.66948 DYNA INTERN> 77.83672 98.98325 0.00000 38.72075 36.96408 DYNA EXTERN> -174.73384 -1183.24842 0.00000 -150.20546 0.00000 DYNA PRESS> 0.00000 -226.44632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99038 OLD TEMPERATURE - 315.6725 NEW TEMPERATURE - 309.6300 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.7025902 VELOCITY : -1.28407334E-14 1.49670087E-14 4.99328899E-03 ANGULAR MOMENTUM : 63.921305 -78.581549 -6.62689271E-10 KINETIC ENERGY : 4.38466292E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.10670 255.57622 -1255.68292 309.53503 DYNA PROP> 20.13615 -997.95599 262.02954 2.15071 338.86049 DYNA INTERN> 77.83672 98.98325 0.00000 38.72075 36.96408 DYNA EXTERN> -174.73384 -1183.24842 0.00000 -150.20546 0.00000 DYNA PRESS> 0.00000 -225.90699 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 -999.34636 247.25002 -1246.59638 299.45095 DYNA PROP> 20.95009 -997.26506 254.11910 2.08130 -59.58929 DYNA INTERN> 77.06195 112.71705 0.00000 39.26663 36.13648 DYNA EXTERN> -173.89138 -1189.44812 0.00000 -148.43899 0.00000 DYNA PRESS> 0.00000 39.72620 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 -999.63917 247.34517 -1246.98434 299.56619 DYNA PROP> 20.66406 -997.16296 253.80567 2.47621 -93.30106 DYNA INTERN> 83.18238 103.27945 0.00000 30.51926 36.85679 DYNA EXTERN> -173.65188 -1176.61395 0.00000 -150.55639 0.00000 DYNA PRESS> 0.00000 62.20071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.60530 245.06733 -1240.67263 296.80744 AVER PROP> 21.22592 -993.27604 252.05460 2.32926 241.53964 AVER INTERN> 80.50061 110.99816 0.00000 40.44732 35.84315 AVER EXTERN> -176.31188 -1181.66341 0.00000 -150.48658 0.00000 AVER PRESS> 0.00000 -161.02643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 316.00000 1.98297 9.72776 9.77586 11.78155 FLUC PROP> 0.65629 1.99181 9.52542 0.39392 257.78780 FLUC INTERN> 5.92026 7.67149 0.00000 5.45752 3.89641 FLUC EXTERN> 6.50717 6.44531 0.00000 1.39907 0.00000 FLUC PRESS> 0.00000 171.85853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.71357592E-03 -4.71357592E-03 E AT STEP 0 : -990.91689 -990.91689 CORR. COEFFICIENT : -0.68314276 -0.68314276 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.63917 247.34517 -1246.98434 299.56619 DYNA PROP> 20.66406 -994.88144 253.80567 4.75773 -93.30106 DYNA INTERN> 83.18238 103.27945 0.00000 30.51926 36.85679 DYNA EXTERN> -173.65188 -1176.61395 0.00000 -150.55639 0.00000 DYNA PRESS> 0.00000 62.20071 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 -999.80567 249.00697 -1248.81264 301.57883 DYNA PROP> 21.07781 -997.43735 255.70157 2.36832 602.76911 DYNA INTERN> 76.07411 114.37506 0.00000 37.51636 29.92140 DYNA EXTERN> -190.77297 -1163.49658 0.00000 -152.43001 0.00000 DYNA PRESS> 0.00000 -401.84607 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 -1000.25010 246.24890 -1246.49900 298.23847 DYNA PROP> 20.01365 -997.49577 252.46714 2.75432 28.88385 DYNA INTERN> 73.52281 105.69863 0.00000 34.75305 40.39781 DYNA EXTERN> -168.83303 -1181.45083 0.00000 -150.58745 0.00000 DYNA PRESS> 0.00000 -19.25590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.25010 246.24890 -1246.49900 298.23847 DYNA PROP> 20.01365 -997.88399 252.46714 2.36610 28.88385 DYNA INTERN> 73.52281 105.69863 0.00000 34.75305 40.39781 DYNA EXTERN> -168.83303 -1181.45083 0.00000 -150.58745 0.00000 DYNA PRESS> 0.00000 -19.25590 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 -999.90312 249.37663 -1249.27975 302.02654 DYNA PROP> 20.43404 -997.49980 255.86301 2.40332 557.62374 DYNA INTERN> 76.94395 108.49715 0.00000 35.12206 35.87802 DYNA EXTERN> -175.96764 -1178.62916 0.00000 -151.12413 0.00000 DYNA PRESS> 0.00000 -371.74916 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 -999.69467 244.86042 -1244.55510 296.55685 DYNA PROP> 21.09670 -997.37873 251.51602 2.31595 335.91368 DYNA INTERN> 85.56834 113.10344 0.00000 42.72860 27.75017 DYNA EXTERN> -186.37020 -1174.75733 0.00000 -152.57812 0.00000 DYNA PRESS> 0.00000 -223.94245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.69467 244.86042 -1244.55510 296.55685 DYNA PROP> 21.09670 -996.61416 251.51602 3.08052 335.91368 DYNA INTERN> 85.56834 113.10344 0.00000 42.72860 27.75017 DYNA EXTERN> -186.37020 -1174.75733 0.00000 -152.57812 0.00000 DYNA PRESS> 0.00000 -223.94245 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 -999.44767 250.88366 -1250.33133 303.85174 DYNA PROP> 20.62820 -997.21942 257.57813 2.22825 -352.13370 DYNA INTERN> 73.61191 119.31080 0.00000 33.61483 33.55757 DYNA EXTERN> -175.86957 -1186.49499 0.00000 -148.06187 0.00000 DYNA PRESS> 0.00000 234.75580 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 -999.72541 255.47563 -1255.20104 309.41320 DYNA PROP> 20.05150 -997.15569 261.90293 2.56972 22.11606 DYNA INTERN> 68.32916 115.18679 0.00000 43.75698 34.97523 DYNA EXTERN> -184.49301 -1186.15136 0.00000 -146.80483 0.00000 DYNA PRESS> 0.00000 -14.74404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.72541 255.47563 -1255.20104 309.41320 DYNA PROP> 20.05150 -997.49833 261.90293 2.22708 22.11606 DYNA INTERN> 68.32916 115.18679 0.00000 43.75698 34.97523 DYNA EXTERN> -184.49301 -1186.15136 0.00000 -146.80483 0.00000 DYNA PRESS> 0.00000 -14.74404 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 -999.72808 254.33246 -1254.06054 308.02868 DYNA PROP> 21.04241 -997.28263 260.79371 2.44545 328.25909 DYNA INTERN> 77.23163 107.20714 0.00000 31.24979 34.98161 DYNA EXTERN> -178.38051 -1178.18936 0.00000 -148.16083 0.00000 DYNA PRESS> 0.00000 -218.83940 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 -999.50270 243.91152 -1243.41422 295.40760 DYNA PROP> 20.81830 -997.53742 250.88236 1.96528 600.66526 DYNA INTERN> 78.07714 119.62411 0.00000 29.26781 41.30026 DYNA EXTERN> -183.25748 -1177.66268 0.00000 -150.76337 0.00000 DYNA PRESS> 0.00000 -400.44351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.50270 243.91152 -1243.41422 295.40760 DYNA PROP> 20.81830 -998.67927 250.88236 0.82343 600.66526 DYNA INTERN> 78.07714 119.62411 0.00000 29.26781 41.30026 DYNA EXTERN> -183.25748 -1177.66268 0.00000 -150.76337 0.00000 DYNA PRESS> 0.00000 -400.44351 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 -999.50129 232.07897 -1231.58027 281.07690 DYNA PROP> 20.92925 -997.51018 239.02186 1.99111 716.66062 DYNA INTERN> 88.08354 120.35399 0.00000 36.49605 36.76209 DYNA EXTERN> -172.32793 -1185.48694 0.00000 -155.46107 0.00000 DYNA PRESS> 0.00000 -477.77374 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 -1000.34599 258.88251 -1259.22851 313.53937 DYNA PROP> 20.17496 -997.50803 265.01998 2.83796 317.21134 DYNA INTERN> 70.12146 111.54414 0.00000 38.97318 33.01282 DYNA EXTERN> -185.27352 -1171.70866 0.00000 -155.89792 0.00000 DYNA PRESS> 0.00000 -211.47423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.63267 243.92296 -1243.55563 295.42146 AVER PROP> 20.89077 -997.39607 250.63389 2.23660 248.67928 AVER INTERN> 80.16340 110.80734 0.00000 36.77076 34.31057 AVER EXTERN> -174.95928 -1179.86881 0.00000 -150.77961 0.00000 AVER PRESS> 0.00000 -165.78619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 318.00000 0.38402 8.82494 9.06448 10.68812 FLUC PROP> 0.62715 0.13207 8.58081 0.39169 249.98014 FLUC INTERN> 6.34328 7.04207 0.00000 4.54619 4.11410 FLUC EXTERN> 6.88588 6.46306 0.00000 2.53599 0.00000 FLUC PRESS> 0.00000 166.65342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.95038296E-06 -4.95038296E-06 E AT STEP 0 : -997.39359 -997.39359 CORR. COEFFICIENT : -1.08206699E-02 -1.08206699E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.34599 258.88251 -1259.22851 313.53937 DYNA PROP> 20.17496 -997.86067 265.01998 2.48533 317.21134 DYNA INTERN> 70.12146 111.54414 0.00000 38.97318 33.01282 DYNA EXTERN> -185.27352 -1171.70866 0.00000 -155.89792 0.00000 DYNA PRESS> 0.00000 -211.47423 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 -1000.31250 249.03593 -1249.34843 301.61392 DYNA PROP> 19.66408 -997.58715 255.17422 2.72535 438.78799 DYNA INTERN> 63.41331 121.62192 0.00000 39.04416 35.53644 DYNA EXTERN> -168.35574 -1184.57681 0.00000 -156.03172 0.00000 DYNA PRESS> 0.00000 -292.52532 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 -999.59363 239.97490 -1239.56853 290.63987 DYNA PROP> 21.50612 -997.60563 246.96897 1.98800 182.23096 DYNA INTERN> 81.72515 100.88239 0.00000 47.60022 35.91368 DYNA EXTERN> -167.09478 -1183.62950 0.00000 -154.96567 0.00000 DYNA PRESS> 0.00000 -121.48731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.59363 239.97490 -1239.56853 290.63987 DYNA PROP> 21.50612 -999.44028 246.96897 0.15335 182.23096 DYNA INTERN> 81.72515 100.88239 0.00000 47.60022 35.91368 DYNA EXTERN> -167.09478 -1183.62950 0.00000 -154.96567 0.00000 DYNA PRESS> 0.00000 -121.48731 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 -999.48423 244.86993 -1244.35416 296.56836 DYNA PROP> 21.71917 -997.49931 252.02700 1.98492 324.55152 DYNA INTERN> 84.55169 108.09882 0.00000 42.09556 42.87754 DYNA EXTERN> -175.95289 -1194.26670 0.00000 -151.75818 0.00000 DYNA PRESS> 0.00000 -216.36768 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 -999.63124 241.60008 -1241.23132 292.60816 DYNA PROP> 21.93836 -997.44220 248.75853 2.18905 324.76108 DYNA INTERN> 88.03869 113.40779 0.00000 37.53400 33.01125 DYNA EXTERN> -164.84937 -1196.84504 0.00000 -151.52865 0.00000 DYNA PRESS> 0.00000 -216.50738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.63124 241.60008 -1241.23132 292.60816 DYNA PROP> 21.93836 -995.56616 248.75853 4.06508 324.76108 DYNA INTERN> 88.03869 113.40779 0.00000 37.53400 33.01125 DYNA EXTERN> -164.84937 -1196.84504 0.00000 -151.52865 0.00000 DYNA PRESS> 0.00000 -216.50738 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 -999.76969 248.12932 -1247.89901 300.51590 DYNA PROP> 21.13627 -997.42068 254.83738 2.34901 146.53082 DYNA INTERN> 77.93081 106.48732 0.00000 48.27628 32.64764 DYNA EXTERN> -177.96265 -1184.57983 0.00000 -150.69857 0.00000 DYNA PRESS> 0.00000 -97.68721 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 -999.07577 241.78061 -1240.85638 292.82681 DYNA PROP> 22.00888 -997.46363 249.13297 1.61214 116.00998 DYNA INTERN> 82.56389 102.35182 0.00000 49.33328 40.04738 DYNA EXTERN> -180.39784 -1183.66185 0.00000 -151.09307 0.00000 DYNA PRESS> 0.00000 -77.33999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04734 OLD TEMPERATURE - 292.8268 NEW TEMPERATURE - 321.2098 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.7754905 VELOCITY : 7.63020663E-15 -2.25450844E-14 9.77829455E-04 ANGULAR MOMENTUM : 4.0675914 63.148478 9.26225080E-10 KINETIC ENERGY : 1.68146967E-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> 159600 319.20000 -975.65076 265.20562 -1240.85638 321.19745 DYNA PROP> 22.00888 -973.19946 272.56270 2.45131 118.55302 DYNA INTERN> 82.56389 102.35182 0.00000 49.33328 40.04738 DYNA EXTERN> -180.39784 -1183.66185 0.00000 -151.09307 0.00000 DYNA PRESS> 0.00000 -79.03534 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 -976.47100 257.25124 -1233.72223 311.56369 DYNA PROP> 20.00835 -973.56209 263.55757 2.90890 -23.80111 DYNA INTERN> 69.94406 122.70272 0.00000 44.32775 40.66159 DYNA EXTERN> -179.68815 -1179.80269 0.00000 -151.86752 0.00000 DYNA PRESS> 0.00000 15.86741 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 -975.74745 250.11609 -1225.86354 302.92213 DYNA PROP> 21.73371 -973.67002 257.29979 2.07743 290.52558 DYNA INTERN> 90.25130 106.38273 0.00000 34.27564 36.06529 DYNA EXTERN> -179.08867 -1163.26883 0.00000 -150.48100 0.00000 DYNA PRESS> 0.00000 -193.68372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98275 OLD TEMPERATURE - 302.9221 NEW TEMPERATURE - 292.5617 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.7779365 VELOCITY : -8.62975491E-15 4.18847203E-16 -1.11199869E-03 ANGULAR MOMENTUM : 54.389901 8.2067758 -1.38445843E-10 KINETIC ENERGY : 2.17455983E-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> 159800 319.60000 -984.31348 241.55006 -1225.86354 292.54758 DYNA PROP> 21.73371 -981.91926 248.73267 2.39421 289.76740 DYNA INTERN> 90.25130 106.38273 0.00000 34.27564 36.06529 DYNA EXTERN> -179.08867 -1163.26883 0.00000 -150.48100 0.00000 DYNA PRESS> 0.00000 -193.17826 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 -984.30808 243.71434 -1228.02242 295.16880 DYNA PROP> 22.23649 -982.45672 251.10548 1.85136 29.39899 DYNA INTERN> 92.02266 110.41630 0.00000 43.68027 29.14635 DYNA EXTERN> -169.25034 -1181.81875 0.00000 -152.21891 0.00000 DYNA PRESS> 0.00000 -19.59932 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 -984.66548 238.63635 -1223.30183 289.01871 DYNA PROP> 21.63417 -982.39452 245.53947 2.27096 619.57364 DYNA INTERN> 96.96786 103.52663 0.00000 44.20752 38.81981 DYNA EXTERN> -164.29688 -1187.32963 0.00000 -155.19714 0.00000 DYNA PRESS> 0.00000 -413.04909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.98091 243.86056 -1235.84146 295.34588 AVER PROP> 21.05196 -989.69737 250.71215 2.28353 261.18467 AVER INTERN> 80.74845 110.82535 0.00000 41.62471 35.97877 AVER EXTERN> -171.66448 -1180.91900 0.00000 -152.43527 0.00000 AVER PRESS> 0.00000 -174.12311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 320.00000 9.92740 10.24966 10.42976 12.41363 FLUC PROP> 0.65026 9.94730 10.07491 0.40722 254.75491 FLUC INTERN> 6.32415 6.97108 0.00000 4.92218 4.10339 FLUC EXTERN> 5.95354 6.47608 0.00000 2.34433 0.00000 FLUC PRESS> 0.00000 169.83661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60440286E-02 2.60440286E-02 E AT STEP 0 : -1002.7324 -1002.7324 CORR. COEFFICIENT : 0.75580940 0.75580940 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.66548 238.63635 -1223.30183 289.01871 DYNA PROP> 21.63417 -981.30392 245.53947 3.36156 619.57364 DYNA INTERN> 96.96786 103.52663 0.00000 44.20752 38.81981 DYNA EXTERN> -164.29688 -1187.32963 0.00000 -155.19714 0.00000 DYNA PRESS> 0.00000 -413.04909 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 -984.38142 250.73422 -1235.11564 303.67075 DYNA PROP> 21.32086 -982.27746 257.79214 2.10396 249.85538 DYNA INTERN> 86.15586 92.49411 0.00000 48.27615 40.71270 DYNA EXTERN> -159.56444 -1191.55420 0.00000 -151.63584 0.00000 DYNA PRESS> 0.00000 -166.57026 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 -985.02596 266.68815 -1251.71410 322.99297 DYNA PROP> 20.43286 -982.26044 273.23932 2.76552 -201.29742 DYNA INTERN> 71.15298 109.30002 0.00000 37.22744 35.46691 DYNA EXTERN> -155.64878 -1197.66303 0.00000 -151.54965 0.00000 DYNA PRESS> 0.00000 134.19828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02596 266.68815 -1251.71410 322.99297 DYNA PROP> 20.43286 -985.44431 273.23932 -0.41835 -201.29742 DYNA INTERN> 71.15298 109.30002 0.00000 37.22744 35.46691 DYNA EXTERN> -155.64878 -1197.66303 0.00000 -151.54965 0.00000 DYNA PRESS> 0.00000 134.19828 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 -984.58808 249.82913 -1234.41721 302.57458 DYNA PROP> 21.85258 -982.22263 256.91643 2.36544 116.00043 DYNA INTERN> 90.94814 105.45798 0.00000 38.27723 39.80007 DYNA EXTERN> -178.72802 -1177.00862 0.00000 -153.16399 0.00000 DYNA PRESS> 0.00000 -77.33362 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 -984.43738 247.63597 -1232.07334 299.91838 DYNA PROP> 22.12363 -982.14185 255.00107 2.29553 258.67069 DYNA INTERN> 89.28070 103.86888 0.00000 33.97090 35.33915 DYNA EXTERN> -169.20388 -1174.14546 0.00000 -151.18364 0.00000 DYNA PRESS> 0.00000 -172.44712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98080 OLD TEMPERATURE - 299.9184 NEW TEMPERATURE - 288.5126 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533820E-02 -1.8474283 VELOCITY : -4.72780606E-15 1.80802849E-15 -1.79314831E-03 ANGULAR MOMENTUM : 137.75296 60.170924 1.24643164E-10 KINETIC ENERGY : 5.65451332E-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> 160400 320.80000 -993.91797 238.15538 -1232.07334 288.43619 DYNA PROP> 22.12363 -991.45802 245.51861 2.45995 257.61376 DYNA INTERN> 89.28070 103.86888 0.00000 33.97090 35.33915 DYNA EXTERN> -169.20388 -1174.14546 0.00000 -151.18364 0.00000 DYNA PRESS> 0.00000 -171.74251 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 -994.30623 244.76306 -1239.06929 296.43893 DYNA PROP> 21.15679 -991.74147 251.69027 2.56476 383.76575 DYNA INTERN> 80.47343 112.12148 0.00000 36.59983 29.44551 DYNA EXTERN> -174.46563 -1171.49420 0.00000 -151.74971 0.00000 DYNA PRESS> 0.00000 -255.84384 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 -994.03638 254.94741 -1248.98379 308.77345 DYNA PROP> 21.66768 -991.88862 262.18650 2.14776 125.73552 DYNA INTERN> 74.41168 119.88464 0.00000 33.83303 39.65149 DYNA EXTERN> -174.65830 -1192.68050 0.00000 -149.42584 0.00000 DYNA PRESS> 0.00000 -83.82368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03638 254.94741 -1248.98379 308.77345 DYNA PROP> 21.66768 -992.07524 262.18650 1.96114 125.73552 DYNA INTERN> 74.41168 119.88464 0.00000 33.83303 39.65149 DYNA EXTERN> -174.65830 -1192.68050 0.00000 -149.42584 0.00000 DYNA PRESS> 0.00000 -83.82368 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 -994.79370 241.32196 -1236.11567 292.27132 DYNA PROP> 21.06766 -991.88306 247.79015 2.91064 -387.13096 DYNA INTERN> 84.21165 114.83062 0.00000 42.41301 31.70399 DYNA EXTERN> -180.69198 -1177.06020 0.00000 -151.52276 0.00000 DYNA PRESS> 0.00000 258.08731 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 -993.96302 233.67345 -1227.63647 283.00801 DYNA PROP> 22.05583 -992.00761 241.02034 1.95541 732.81654 DYNA INTERN> 83.68989 117.73795 0.00000 40.16119 36.43552 DYNA EXTERN> -172.85827 -1181.02242 0.00000 -151.78033 0.00000 DYNA PRESS> 0.00000 -488.54436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.96302 233.67345 -1227.63647 283.00801 DYNA PROP> 22.05583 -991.05563 241.02034 2.90739 732.81654 DYNA INTERN> 83.68989 117.73795 0.00000 40.16119 36.43552 DYNA EXTERN> -172.85827 -1181.02242 0.00000 -151.78033 0.00000 DYNA PRESS> 0.00000 -488.54436 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 -994.47542 247.59146 -1242.06688 299.86448 DYNA PROP> 20.97197 -991.79460 254.40348 2.68082 1054.05458 DYNA INTERN> 79.20807 105.89618 0.00000 35.06727 41.37197 DYNA EXTERN> -174.00545 -1178.03145 0.00000 -151.57347 0.00000 DYNA PRESS> 0.00000 -702.70306 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 -993.85399 241.02133 -1234.87532 291.90722 DYNA PROP> 21.78772 -991.84886 248.34928 2.00513 158.39930 DYNA INTERN> 83.71472 106.67015 0.00000 32.92326 34.12412 DYNA EXTERN> -171.81847 -1171.40568 0.00000 -149.08341 0.00000 DYNA PRESS> 0.00000 -105.59954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.35458 246.92955 -1237.28413 299.06282 AVER PROP> 21.45273 -988.01207 253.95769 2.34251 259.60865 AVER INTERN> 83.91789 108.20778 0.00000 40.18315 34.90270 AVER EXTERN> -172.62084 -1180.25336 0.00000 -151.62146 0.00000 AVER PRESS> 0.00000 -173.07243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 322.00000 4.72455 9.46192 9.35853 11.45958 FLUC PROP> 0.66413 4.70325 9.23758 0.42468 283.53473 FLUC INTERN> 6.60613 7.17485 0.00000 4.86529 4.22289 FLUC EXTERN> 7.26110 8.32570 0.00000 1.57126 0.00000 FLUC PRESS> 0.00000 189.02315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38171145E-02 -1.38171145E-02 E AT STEP 0 : -981.09661 -981.09661 CORR. COEFFICIENT : -0.84806306 -0.84806306 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.85399 241.02133 -1234.87532 291.90722 DYNA PROP> 21.78772 -990.24081 248.34928 3.61318 158.39930 DYNA INTERN> 83.71472 106.67015 0.00000 32.92326 34.12412 DYNA EXTERN> -171.81847 -1171.40568 0.00000 -149.08341 0.00000 DYNA PRESS> 0.00000 -105.59954 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 -994.66483 252.76910 -1247.43393 306.13525 DYNA PROP> 20.77023 -991.87585 259.21890 2.78898 236.76264 DYNA INTERN> 76.17110 103.18586 0.00000 36.48322 33.95078 DYNA EXTERN> -164.32769 -1182.72540 0.00000 -150.17181 0.00000 DYNA PRESS> 0.00000 -157.84176 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 -993.78473 236.09126 -1229.87599 285.93628 DYNA PROP> 21.73873 -991.85784 243.38752 1.92689 223.45134 DYNA INTERN> 87.50164 119.52426 0.00000 39.44283 36.77549 DYNA EXTERN> -169.60123 -1193.28700 0.00000 -150.23198 0.00000 DYNA PRESS> 0.00000 -148.96756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78473 236.09126 -1229.87599 285.93628 DYNA PROP> 21.73873 -994.43353 243.38752 -0.64879 223.45134 DYNA INTERN> 87.50164 119.52426 0.00000 39.44283 36.77549 DYNA EXTERN> -169.60123 -1193.28700 0.00000 -150.23198 0.00000 DYNA PRESS> 0.00000 -148.96756 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 -993.95398 250.30696 -1244.26094 303.15329 DYNA PROP> 21.20875 -991.83498 257.32441 2.11901 87.51295 DYNA INTERN> 76.67370 107.63631 0.00000 34.28596 34.24321 DYNA EXTERN> -174.48585 -1168.98015 0.00000 -153.63413 0.00000 DYNA PRESS> 0.00000 -58.34197 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 -993.89370 241.68733 -1235.58103 292.71383 DYNA PROP> 21.43102 -991.89297 248.74919 2.00073 13.14205 DYNA INTERN> 86.92423 99.70616 0.00000 36.74337 36.30145 DYNA EXTERN> -170.84964 -1167.42868 0.00000 -156.97791 0.00000 DYNA PRESS> 0.00000 -8.76137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.89370 241.68733 -1235.58103 292.71383 DYNA PROP> 21.43102 -992.77500 248.74919 1.11870 13.14205 DYNA INTERN> 86.92423 99.70616 0.00000 36.74337 36.30145 DYNA EXTERN> -170.84964 -1167.42868 0.00000 -156.97791 0.00000 DYNA PRESS> 0.00000 -8.76137 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 -993.61322 233.85379 -1227.46701 283.22643 DYNA PROP> 21.82234 -991.92862 241.14949 1.68460 36.54479 DYNA INTERN> 87.06134 102.15244 0.00000 43.08091 33.86552 DYNA EXTERN> -168.40250 -1167.96939 0.00000 -157.25533 0.00000 DYNA PRESS> 0.00000 -24.36319 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 -994.15982 252.57583 -1246.73565 305.90118 DYNA PROP> 20.95234 -991.84960 259.20359 2.31022 113.20081 DYNA INTERN> 75.65457 101.34956 0.00000 39.15905 34.23302 DYNA EXTERN> -162.15345 -1182.52278 0.00000 -152.45563 0.00000 DYNA PRESS> 0.00000 -75.46721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.15982 252.57583 -1246.73565 305.90118 DYNA PROP> 20.95234 -989.18902 259.20359 4.97080 113.20081 DYNA INTERN> 75.65457 101.34956 0.00000 39.15905 34.23302 DYNA EXTERN> -162.15345 -1182.52278 0.00000 -152.45563 0.00000 DYNA PRESS> 0.00000 -75.46721 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 -994.76655 252.97869 -1247.74524 306.38909 DYNA PROP> 19.24161 -991.85608 258.95703 2.91047 460.62012 DYNA INTERN> 62.27174 116.03079 0.00000 42.15244 43.46779 DYNA EXTERN> -174.89357 -1182.20951 0.00000 -154.56492 0.00000 DYNA PRESS> 0.00000 -307.08008 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 -994.50313 241.10971 -1235.61284 292.01427 DYNA PROP> 19.88350 -991.71268 247.24258 2.79045 157.84843 DYNA INTERN> 75.31664 130.47943 0.00000 34.90250 34.25898 DYNA EXTERN> -178.21800 -1179.94258 0.00000 -152.40981 0.00000 DYNA PRESS> 0.00000 -105.23229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161800 323.60000 -994.50313 241.10971 -1235.61284 292.01427 DYNA PROP> 19.88350 -993.28804 247.24258 1.21509 157.84843 DYNA INTERN> 75.31664 130.47943 0.00000 34.90250 34.25898 DYNA EXTERN> -178.21800 -1179.94258 0.00000 -152.40981 0.00000 DYNA PRESS> 0.00000 -105.23229 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 -993.97455 252.93459 -1246.90914 306.33568 DYNA PROP> 20.91133 -991.62771 259.52756 2.34684 254.66022 DYNA INTERN> 81.62978 117.12808 0.00000 37.33407 32.24522 DYNA EXTERN> -173.09163 -1190.86179 0.00000 -151.29287 0.00000 DYNA PRESS> 0.00000 -169.77348 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 -994.29113 255.09377 -1249.38490 308.95072 DYNA PROP> 20.33279 -991.73168 261.35686 2.55945 291.04251 DYNA INTERN> 72.58776 100.86422 0.00000 35.75103 40.89278 DYNA EXTERN> -159.82782 -1186.80226 0.00000 -152.85062 0.00000 DYNA PRESS> 0.00000 -194.02834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.08504 245.90075 -1239.98579 297.81681 AVER PROP> 21.08816 -991.82544 252.67801 2.25960 235.52779 AVER INTERN> 80.10565 109.12002 0.00000 37.47420 36.19734 AVER EXTERN> -169.92732 -1180.01916 0.00000 -152.93651 0.00000 AVER PRESS> 0.00000 -157.01852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 324.00000 0.35439 8.18477 8.39535 9.91279 FLUC PROP> 0.62003 0.09337 7.96903 0.37259 291.53047 FLUC INTERN> 6.48174 8.10949 0.00000 4.13567 4.02362 FLUC EXTERN> 7.51514 7.21151 0.00000 2.78045 0.00000 FLUC PRESS> 0.00000 194.35365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.29571423E-05 9.29571423E-05 E AT STEP 0 : -991.87197 -991.87197 CORR. COEFFICIENT : 0.28741007 0.28741007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.29113 255.09377 -1249.38490 308.95072 DYNA PROP> 20.33279 -990.99991 261.35686 3.29122 291.04251 DYNA INTERN> 72.58776 100.86422 0.00000 35.75103 40.89278 DYNA EXTERN> -159.82782 -1186.80226 0.00000 -152.85062 0.00000 DYNA PRESS> 0.00000 -194.02834 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 -994.07043 231.68807 -1225.75851 280.60347 DYNA PROP> 20.94548 -991.89766 238.46111 2.17277 357.10827 DYNA INTERN> 74.75008 123.14294 0.00000 40.24664 33.85535 DYNA EXTERN> -158.96495 -1181.69360 0.00000 -157.09496 0.00000 DYNA PRESS> 0.00000 -238.07218 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 -994.46050 239.12219 -1233.58270 289.60713 DYNA PROP> 20.49515 -991.91509 245.54658 2.54542 721.92992 DYNA INTERN> 83.53255 112.30532 0.00000 39.90711 41.32542 DYNA EXTERN> -184.76307 -1165.12352 0.00000 -160.76651 0.00000 DYNA PRESS> 0.00000 -481.28662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46050 239.12219 -1233.58270 289.60713 DYNA PROP> 20.49515 -993.42103 245.54658 1.03947 721.92992 DYNA INTERN> 83.53255 112.30532 0.00000 39.90711 41.32542 DYNA EXTERN> -184.76307 -1165.12352 0.00000 -160.76651 0.00000 DYNA PRESS> 0.00000 -481.28662 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 -993.95555 238.20245 -1232.15799 288.49320 DYNA PROP> 21.36987 -991.92888 245.07025 2.02667 -35.22187 DYNA INTERN> 81.89814 111.64415 0.00000 34.39242 34.47325 DYNA EXTERN> -159.30291 -1178.90598 0.00000 -156.35705 0.00000 DYNA PRESS> 0.00000 23.48125 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 -994.52209 240.48872 -1235.01081 291.26216 DYNA PROP> 20.38616 -991.99329 246.99290 2.52880 447.71269 DYNA INTERN> 84.75576 106.79366 0.00000 37.22339 32.33271 DYNA EXTERN> -167.00965 -1174.73991 0.00000 -154.36677 0.00000 DYNA PRESS> 0.00000 -298.47512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.52209 240.48872 -1235.01081 291.26216 DYNA PROP> 20.38616 -994.51994 246.99290 0.00215 447.71269 DYNA INTERN> 84.75576 106.79366 0.00000 37.22339 32.33271 DYNA EXTERN> -167.00965 -1174.73991 0.00000 -154.36677 0.00000 DYNA PRESS> 0.00000 -298.47512 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 -994.84508 262.46264 -1257.30772 317.87535 DYNA PROP> 19.65375 -992.01974 268.62160 2.82534 659.31966 DYNA INTERN> 74.73705 109.99569 0.00000 29.65437 37.63062 DYNA EXTERN> -175.39898 -1179.59431 0.00000 -154.33216 0.00000 DYNA PRESS> 0.00000 -439.54644 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 -994.30716 253.54839 -1247.85555 307.07907 DYNA PROP> 20.21858 -991.97654 260.08114 2.33062 115.96780 DYNA INTERN> 74.03815 105.49973 0.00000 46.92770 28.44642 DYNA EXTERN> -172.34397 -1181.14084 0.00000 -149.28274 0.00000 DYNA PRESS> 0.00000 -77.31187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30716 253.54839 -1247.85555 307.07907 DYNA PROP> 20.21858 -994.63603 260.08114 -0.32887 115.96780 DYNA INTERN> 74.03815 105.49973 0.00000 46.92770 28.44642 DYNA EXTERN> -172.34397 -1181.14084 0.00000 -149.28274 0.00000 DYNA PRESS> 0.00000 -77.31187 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 -993.84489 231.16019 -1225.00509 279.96414 DYNA PROP> 21.44585 -991.92643 238.16827 1.91846 -289.75879 DYNA INTERN> 78.40585 112.35337 0.00000 43.80957 43.20846 DYNA EXTERN> -165.40807 -1186.94251 0.00000 -150.43174 0.00000 DYNA PRESS> 0.00000 193.17253 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 -994.45698 239.78099 -1234.23797 290.40501 DYNA PROP> 20.18392 -991.95232 246.22047 2.50466 16.41741 DYNA INTERN> 73.61069 109.52354 0.00000 35.90347 39.59822 DYNA EXTERN> -171.66094 -1167.71742 0.00000 -153.49553 0.00000 DYNA PRESS> 0.00000 -10.94494 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> 162800 325.60000 -994.45698 239.78099 -1234.23797 290.40501 DYNA PROP> 20.18392 -989.67550 246.22047 4.78148 16.41741 DYNA INTERN> 73.61069 109.52354 0.00000 35.90347 39.59822 DYNA EXTERN> -171.66094 -1167.71742 0.00000 -153.49553 0.00000 DYNA PRESS> 0.00000 -10.94494 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 -993.66851 233.97422 -1227.64273 283.37228 DYNA PROP> 21.42151 -992.10807 241.13160 1.56044 488.24817 DYNA INTERN> 77.65785 114.08584 0.00000 39.32151 38.67657 DYNA EXTERN> -171.91475 -1171.23596 0.00000 -154.23379 0.00000 DYNA PRESS> 0.00000 -325.49878 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 -994.80629 251.64866 -1246.45494 304.77826 DYNA PROP> 20.29214 -991.92477 257.88543 2.88152 560.70091 DYNA INTERN> 79.84367 113.63670 0.00000 32.09268 28.34129 DYNA EXTERN> -177.58978 -1167.39924 0.00000 -155.38027 0.00000 DYNA PRESS> 0.00000 -373.80061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.19123 242.32683 -1236.51806 293.48834 AVER PROP> 20.88627 -991.96197 249.01240 2.22926 260.03802 AVER INTERN> 78.83993 111.33779 0.00000 39.23684 35.51328 AVER EXTERN> -169.32309 -1177.85776 0.00000 -154.26505 0.00000 AVER PRESS> 0.00000 -173.35868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 326.00000 0.36071 8.29840 8.51768 10.05041 FLUC PROP> 0.61328 0.08034 8.09082 0.38437 264.69526 FLUC INTERN> 5.82396 6.60226 0.00000 4.54444 4.18708 FLUC EXTERN> 6.69166 7.77851 0.00000 2.94245 0.00000 FLUC PRESS> 0.00000 176.46350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31688011E-04 -1.31688011E-04 E AT STEP 0 : -991.89606 -991.89606 CORR. COEFFICIENT : -0.47315044 -0.47315044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.80629 251.64866 -1246.45494 304.77826 DYNA PROP> 20.29214 -989.85764 257.88543 4.94865 560.70091 DYNA INTERN> 79.84367 113.63670 0.00000 32.09268 28.34129 DYNA EXTERN> -177.58978 -1167.39924 0.00000 -155.38027 0.00000 DYNA PRESS> 0.00000 -373.80061 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 -994.47773 255.14474 -1249.62247 309.01246 DYNA PROP> 20.61641 -991.92138 261.64705 2.55635 203.93803 DYNA INTERN> 77.93201 104.20152 0.00000 37.65910 33.96447 DYNA EXTERN> -179.61749 -1171.42862 0.00000 -152.33346 0.00000 DYNA PRESS> 0.00000 -135.95869 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 -994.52476 246.54644 -1241.07120 298.59883 DYNA PROP> 20.38206 -991.84118 253.06397 2.68358 -67.16188 DYNA INTERN> 70.40296 122.59647 0.00000 44.20213 32.60904 DYNA EXTERN> -171.23777 -1187.62153 0.00000 -152.02251 0.00000 DYNA PRESS> 0.00000 44.77459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.52476 246.54644 -1241.07120 298.59883 DYNA PROP> 20.38206 -993.28366 253.06397 1.24110 -67.16188 DYNA INTERN> 70.40296 122.59647 0.00000 44.20213 32.60904 DYNA EXTERN> -171.23777 -1187.62153 0.00000 -152.02251 0.00000 DYNA PRESS> 0.00000 44.77459 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 -994.51617 255.94826 -1250.46443 309.98562 DYNA PROP> 20.26653 -991.83444 262.37765 2.68173 363.23510 DYNA INTERN> 73.17127 101.94712 0.00000 40.95769 32.45452 DYNA EXTERN> -178.34482 -1166.41948 0.00000 -154.23072 0.00000 DYNA PRESS> 0.00000 -242.15674 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 -994.23343 241.19455 -1235.42798 292.11701 DYNA PROP> 20.92202 -991.81130 247.81526 2.42214 38.44394 DYNA INTERN> 85.10157 107.35163 0.00000 40.01208 34.64502 DYNA EXTERN> -173.18084 -1176.77092 0.00000 -152.58652 0.00000 DYNA PRESS> 0.00000 -25.62929 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> 163400 326.80000 -994.23343 241.19455 -1235.42798 292.11701 DYNA PROP> 20.92202 -993.75144 247.81526 0.48199 38.44394 DYNA INTERN> 85.10157 107.35163 0.00000 40.01208 34.64502 DYNA EXTERN> -173.18084 -1176.77092 0.00000 -152.58652 0.00000 DYNA PRESS> 0.00000 -25.62929 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 -994.20712 252.86852 -1247.07565 306.25567 DYNA PROP> 20.25568 -991.66607 259.30261 2.54105 -94.49365 DYNA INTERN> 73.76911 113.02295 0.00000 41.19971 36.66239 DYNA EXTERN> -179.22792 -1181.78187 0.00000 -150.72002 0.00000 DYNA PRESS> 0.00000 62.99577 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 -993.93219 246.44667 -1240.37886 298.47799 DYNA PROP> 20.20027 -991.64740 252.97120 2.28479 456.47460 DYNA INTERN> 75.77136 112.36723 0.00000 31.11686 39.48211 DYNA EXTERN> -169.58884 -1181.54077 0.00000 -147.98681 0.00000 DYNA PRESS> 0.00000 -304.31640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.93219 246.44667 -1240.37886 298.47799 DYNA PROP> 20.20027 -992.75245 252.97120 1.17974 456.47460 DYNA INTERN> 75.77136 112.36723 0.00000 31.11686 39.48211 DYNA EXTERN> -169.58884 -1181.54077 0.00000 -147.98681 0.00000 DYNA PRESS> 0.00000 -304.31640 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 -993.86798 252.04485 -1245.91283 305.25809 DYNA PROP> 20.79773 -991.79536 258.95424 2.07262 330.20307 DYNA INTERN> 84.74494 108.78153 0.00000 44.12079 25.39713 DYNA EXTERN> -182.61179 -1173.06377 0.00000 -153.28167 0.00000 DYNA PRESS> 0.00000 -220.13538 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 -993.93532 239.87665 -1233.81197 290.52087 DYNA PROP> 21.01825 -991.68160 246.72697 2.25371 560.71718 DYNA INTERN> 86.65769 105.99020 0.00000 47.20840 29.73068 DYNA EXTERN> -181.80541 -1168.38689 0.00000 -153.20664 0.00000 DYNA PRESS> 0.00000 -373.81146 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> 163800 327.60000 -993.93532 239.87665 -1233.81197 290.52087 DYNA PROP> 21.01825 -989.61106 246.72697 4.32425 560.71718 DYNA INTERN> 86.65769 105.99020 0.00000 47.20840 29.73068 DYNA EXTERN> -181.80541 -1168.38689 0.00000 -153.20664 0.00000 DYNA PRESS> 0.00000 -373.81146 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 -994.04935 238.29139 -1232.34074 288.60092 DYNA PROP> 21.11210 -991.70560 245.03537 2.34375 759.50364 DYNA INTERN> 74.88543 108.40141 0.00000 39.84988 37.57981 DYNA EXTERN> -165.51460 -1174.24564 0.00000 -153.29703 0.00000 DYNA PRESS> 0.00000 -506.33576 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 -994.54088 242.96064 -1237.50152 294.25598 DYNA PROP> 20.48500 -991.71221 249.42919 2.82867 395.36303 DYNA INTERN> 81.41205 111.95192 0.00000 37.42786 33.18817 DYNA EXTERN> -165.50958 -1184.25999 0.00000 -151.71196 0.00000 DYNA PRESS> 0.00000 -263.57535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.05194 244.43003 -1238.48196 296.03558 AVER PROP> 20.88191 -991.79709 251.19976 2.25485 253.81729 AVER INTERN> 79.36009 109.32639 0.00000 39.30542 35.43318 AVER EXTERN> -173.76237 -1175.95245 0.00000 -152.19223 0.00000 AVER PRESS> 0.00000 -169.21153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 328.00000 0.37360 8.52560 8.78490 10.32558 FLUC PROP> 0.61462 0.11018 8.29681 0.38507 251.39025 FLUC INTERN> 6.25790 7.55175 0.00000 4.58064 4.14328 FLUC EXTERN> 6.93807 6.39645 0.00000 1.76200 0.00000 FLUC PRESS> 0.00000 167.59350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.88460600E-04 2.88460600E-04 E AT STEP 0 : -991.94146 -991.94146 CORR. COEFFICIENT : 0.75577550 0.75577550 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54088 242.96064 -1237.50152 294.25598 DYNA PROP> 20.48500 -994.19915 249.42919 0.34173 395.36303 DYNA INTERN> 81.41205 111.95192 0.00000 37.42786 33.18817 DYNA EXTERN> -165.50958 -1184.25999 0.00000 -151.71196 0.00000 DYNA PRESS> 0.00000 -263.57535 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 -994.00079 235.54486 -1229.54565 285.27452 DYNA PROP> 20.71656 -991.65852 242.41400 2.34227 94.30284 DYNA INTERN> 78.62571 117.13959 0.00000 37.94870 36.89955 DYNA EXTERN> -173.00833 -1175.20474 0.00000 -151.94613 0.00000 DYNA PRESS> 0.00000 -62.86856 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 -994.16187 250.65702 -1244.81889 303.57726 DYNA PROP> 20.44820 -991.64809 257.27412 2.51378 -145.37773 DYNA INTERN> 73.35332 107.33557 0.00000 45.50801 31.23409 DYNA EXTERN> -168.88497 -1179.77604 0.00000 -153.58887 0.00000 DYNA PRESS> 0.00000 96.91849 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> 164200 328.40000 -994.16187 250.65702 -1244.81889 303.57726 DYNA PROP> 20.44820 -991.98412 257.27412 2.17775 -145.37773 DYNA INTERN> 73.35332 107.33557 0.00000 45.50801 31.23409 DYNA EXTERN> -168.88497 -1179.77604 0.00000 -153.58887 0.00000 DYNA PRESS> 0.00000 96.91849 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 -993.95619 239.45670 -1233.41289 290.01225 DYNA PROP> 20.85103 -991.85544 246.31751 2.10075 401.85013 DYNA INTERN> 78.52171 113.01128 0.00000 34.95624 37.59413 DYNA EXTERN> -176.47757 -1165.54229 0.00000 -155.47639 0.00000 DYNA PRESS> 0.00000 -267.90009 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 -994.06698 257.97981 -1252.04680 312.44608 DYNA PROP> 21.45541 -991.86935 265.03918 2.19763 625.32317 DYNA INTERN> 80.93241 101.20896 0.00000 33.34199 28.07208 DYNA EXTERN> -173.72132 -1168.33093 0.00000 -153.54998 0.00000 DYNA PRESS> 0.00000 -416.88212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.06698 257.97981 -1252.04680 312.44608 DYNA PROP> 21.45541 -991.78112 265.03918 2.28586 625.32317 DYNA INTERN> 80.93241 101.20896 0.00000 33.34199 28.07208 DYNA EXTERN> -173.72132 -1168.33093 0.00000 -153.54998 0.00000 DYNA PRESS> 0.00000 -416.88212 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 -994.04395 243.78819 -1237.83213 295.25824 DYNA PROP> 21.21386 -991.87436 250.77733 2.16959 77.99795 DYNA INTERN> 81.47920 114.95982 0.00000 36.11641 32.96305 DYNA EXTERN> -167.55553 -1183.23964 0.00000 -152.55544 0.00000 DYNA PRESS> 0.00000 -51.99863 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 -994.45928 253.86060 -1248.31988 307.45719 DYNA PROP> 20.50527 -991.84703 260.38923 2.61225 1.61283 DYNA INTERN> 77.04042 109.26446 0.00000 40.73392 25.89443 DYNA EXTERN> -172.46445 -1174.66837 0.00000 -154.12028 0.00000 DYNA PRESS> 0.00000 -1.07522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45928 253.86060 -1248.31988 307.45719 DYNA PROP> 20.50527 -991.10311 260.38923 3.35616 1.61283 DYNA INTERN> 77.04042 109.26446 0.00000 40.73392 25.89443 DYNA EXTERN> -172.46445 -1174.66837 0.00000 -154.12028 0.00000 DYNA PRESS> 0.00000 -1.07522 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 -994.02860 233.14959 -1227.17818 282.37355 DYNA PROP> 21.09915 -991.98015 240.08491 2.04844 767.75030 DYNA INTERN> 88.30706 115.64786 0.00000 37.17477 38.08026 DYNA EXTERN> -173.59647 -1179.33630 0.00000 -153.45536 0.00000 DYNA PRESS> 0.00000 -511.83353 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 -994.19266 239.40151 -1233.59416 289.94541 DYNA PROP> 20.84072 -991.88486 246.16234 2.30780 298.73234 DYNA INTERN> 74.34630 116.76008 0.00000 39.05079 36.40285 DYNA EXTERN> -169.20622 -1182.77731 0.00000 -148.17065 0.00000 DYNA PRESS> 0.00000 -199.15489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.19266 239.40151 -1233.59416 289.94541 DYNA PROP> 20.84072 -991.75270 246.16234 2.43996 298.73234 DYNA INTERN> 74.34630 116.76008 0.00000 39.05079 36.40285 DYNA EXTERN> -169.20622 -1182.77731 0.00000 -148.17065 0.00000 DYNA PRESS> 0.00000 -199.15489 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 -993.92929 239.95401 -1233.88330 290.61456 DYNA PROP> 21.72493 -991.88995 247.15741 2.03934 -12.77342 DYNA INTERN> 77.88415 115.12604 0.00000 35.01271 29.94313 DYNA EXTERN> -162.48285 -1180.25427 0.00000 -149.11221 0.00000 DYNA PRESS> 0.00000 8.51562 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 -993.98388 224.93193 -1218.91581 272.42093 DYNA PROP> 21.35225 -991.74870 232.05833 2.23517 722.29964 DYNA INTERN> 83.65158 120.42470 0.00000 38.74699 36.11406 DYNA EXTERN> -165.70522 -1180.37052 0.00000 -151.77740 0.00000 DYNA PRESS> 0.00000 -481.53309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 330.00000 -994.09741 244.50867 -1238.60607 296.13083 AVER PROP> 21.03671 -991.81300 251.36083 2.28440 246.57474 AVER INTERN> 79.22669 112.53814 0.00000 36.73098 34.45686 AVER EXTERN> -171.52491 -1177.96914 0.00000 -152.06469 0.00000 AVER PRESS> 0.00000 -164.38316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 330.00000 0.36223 8.30847 8.51877 10.06261 FLUC PROP> 0.61142 0.11035 8.10406 0.38071 257.96416 FLUC INTERN> 5.99073 6.75834 0.00000 4.90814 3.95909 FLUC EXTERN> 6.46790 8.05320 0.00000 2.34057 0.00000 FLUC PRESS> 0.00000 171.97611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.61602520E-04 -2.61602520E-04 E AT STEP 0 : -991.68207 -991.68207 CORR. COEFFICIENT : -0.68435955 -0.68435955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98388 224.93193 -1218.91581 272.42093 DYNA PROP> 21.35225 -991.16301 232.05833 2.82087 722.29964 DYNA INTERN> 83.65158 120.42470 0.00000 38.74699 36.11406 DYNA EXTERN> -165.70522 -1180.37052 0.00000 -151.77740 0.00000 DYNA PRESS> 0.00000 -481.53309 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 -994.26799 243.81652 -1238.08451 295.29255 DYNA PROP> 21.36367 -991.78760 250.77325 2.48039 88.09183 DYNA INTERN> 80.21511 100.61010 0.00000 42.72081 38.77155 DYNA EXTERN> -159.29352 -1189.52084 0.00000 -151.58771 0.00000 DYNA PRESS> 0.00000 -58.72789 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 -993.41244 234.33314 -1227.74559 283.80698 DYNA PROP> 21.89749 -991.91113 242.21223 1.50131 -33.94553 DYNA INTERN> 80.28228 112.12896 0.00000 44.68524 33.35913 DYNA EXTERN> -168.30665 -1178.78687 0.00000 -151.10769 0.00000 DYNA PRESS> 0.00000 22.63035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41244 234.33314 -1227.74559 283.80698 DYNA PROP> 21.89749 -992.03601 242.21223 1.37643 -33.94553 DYNA INTERN> 80.28228 112.12896 0.00000 44.68524 33.35913 DYNA EXTERN> -168.30665 -1178.78687 0.00000 -151.10769 0.00000 DYNA PRESS> 0.00000 22.63035 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 -994.01119 243.51567 -1237.52686 294.92818 DYNA PROP> 21.39627 -991.76323 250.75524 2.24797 296.32062 DYNA INTERN> 82.48238 109.31256 0.00000 38.75405 35.92149 DYNA EXTERN> -183.52557 -1168.77637 0.00000 -151.69540 0.00000 DYNA PRESS> 0.00000 -197.54708 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 -994.25824 237.82105 -1232.07930 288.03128 DYNA PROP> 21.30312 -991.70491 244.90265 2.55333 -56.38214 DYNA INTERN> 78.23732 121.94499 0.00000 37.65107 35.08224 DYNA EXTERN> -169.05913 -1188.39023 0.00000 -147.54555 0.00000 DYNA PRESS> 0.00000 37.58809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.25824 237.82105 -1232.07930 288.03128 DYNA PROP> 21.30312 -991.47558 244.90265 2.78266 -56.38214 DYNA INTERN> 78.23732 121.94499 0.00000 37.65107 35.08224 DYNA EXTERN> -169.05913 -1188.39023 0.00000 -147.54555 0.00000 DYNA PRESS> 0.00000 37.58809 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 -994.08724 235.88036 -1229.96760 285.68086 DYNA PROP> 20.93368 -991.81766 242.91844 2.26958 -249.84277 DYNA INTERN> 77.10736 112.43482 0.00000 39.72982 35.23285 DYNA EXTERN> -166.22784 -1178.09383 0.00000 -150.15079 0.00000 DYNA PRESS> 0.00000 166.56185 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 -994.56386 261.05641 -1255.62028 316.17223 DYNA PROP> 19.71066 -991.79246 267.46363 2.77140 -56.34882 DYNA INTERN> 63.82100 99.55117 0.00000 35.77996 34.62687 DYNA EXTERN> -158.99892 -1176.68509 0.00000 -153.71526 0.00000 DYNA PRESS> 0.00000 37.56588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56386 261.05641 -1255.62028 316.17223 DYNA PROP> 19.71066 -991.82629 267.46363 2.73758 -56.34882 DYNA INTERN> 63.82100 99.55117 0.00000 35.77996 34.62687 DYNA EXTERN> -158.99892 -1176.68509 0.00000 -153.71526 0.00000 DYNA PRESS> 0.00000 37.56588 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 -993.74109 240.62521 -1234.36630 291.42747 DYNA PROP> 21.48656 -991.78246 247.73254 1.95863 -141.66446 DYNA INTERN> 86.57303 99.65457 0.00000 45.93317 33.30240 DYNA EXTERN> -158.35069 -1185.37176 0.00000 -156.10703 0.00000 DYNA PRESS> 0.00000 94.44298 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 -993.93385 248.96803 -1242.90188 301.53168 DYNA PROP> 20.96911 -991.64049 255.91399 2.29336 970.33061 DYNA INTERN> 79.81685 112.52481 0.00000 38.82541 33.93311 DYNA EXTERN> -172.49863 -1179.80000 0.00000 -155.70342 0.00000 DYNA PRESS> 0.00000 -646.88708 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> 165800 331.60000 -993.93385 248.96803 -1242.90188 301.53168 DYNA PROP> 20.96911 -990.10833 255.91399 3.82553 970.33061 DYNA INTERN> 79.81685 112.52481 0.00000 38.82541 33.93311 DYNA EXTERN> -172.49863 -1179.80000 0.00000 -155.70342 0.00000 DYNA PRESS> 0.00000 -646.88708 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 -993.83980 231.59698 -1225.43678 280.49314 DYNA PROP> 21.63288 -991.65977 238.86807 2.18003 243.85185 DYNA INTERN> 86.34652 112.63367 0.00000 41.43021 34.34977 DYNA EXTERN> -170.16517 -1176.59017 0.00000 -153.44162 0.00000 DYNA PRESS> 0.00000 -162.56790 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 -993.61658 243.52615 -1237.14273 294.94088 DYNA PROP> 21.99429 -991.68375 250.79342 1.93284 477.82693 DYNA INTERN> 90.48772 108.09094 0.00000 34.23163 40.02974 DYNA EXTERN> -170.64655 -1187.53074 0.00000 -151.80546 0.00000 DYNA PRESS> 0.00000 -318.55129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.09344 245.05835 -1239.15179 296.79656 AVER PROP> 21.13926 -991.75300 252.08016 2.34045 261.76094 AVER INTERN> 79.09141 110.91936 0.00000 41.16879 33.18034 AVER EXTERN> -170.16931 -1180.87622 0.00000 -152.46617 0.00000 AVER PRESS> 0.00000 -174.50729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 332.00000 0.36186 7.78192 7.99363 9.42489 FLUC PROP> 0.65095 0.07435 7.55091 0.38870 271.93627 FLUC INTERN> 6.38321 6.66075 0.00000 4.59248 3.86303 FLUC EXTERN> 6.15040 7.01159 0.00000 2.44579 0.00000 FLUC PRESS> 0.00000 181.29085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32063105E-04 1.32063105E-04 E AT STEP 0 : -991.81909 -991.81909 CORR. COEFFICIENT : 0.51275486 0.51275486 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.61658 243.52615 -1237.14273 294.94088 DYNA PROP> 21.99429 -990.71714 250.79342 2.89945 477.82693 DYNA INTERN> 90.48772 108.09094 0.00000 34.23163 40.02974 DYNA EXTERN> -170.64655 -1187.53074 0.00000 -151.80546 0.00000 DYNA PRESS> 0.00000 -318.55129 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 -993.68366 251.95374 -1245.63739 305.14774 DYNA PROP> 21.65617 -991.68905 259.03353 1.99461 174.18648 DYNA INTERN> 79.65676 108.02933 0.00000 41.75758 28.07617 DYNA EXTERN> -160.78112 -1188.67801 0.00000 -153.69810 0.00000 DYNA PRESS> 0.00000 -116.12432 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 -993.97307 256.04828 -1250.02135 310.10676 DYNA PROP> 20.61417 -991.76549 262.86915 2.20758 382.28395 DYNA INTERN> 72.46400 113.39135 0.00000 45.06522 34.03960 DYNA EXTERN> -179.79580 -1180.61580 0.00000 -154.56993 0.00000 DYNA PRESS> 0.00000 -254.85597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166200 332.40000 -993.97307 256.04828 -1250.02135 310.10676 DYNA PROP> 20.61417 -991.37488 262.86915 2.59819 382.28395 DYNA INTERN> 72.46400 113.39135 0.00000 45.06522 34.03960 DYNA EXTERN> -179.79580 -1180.61580 0.00000 -154.56993 0.00000 DYNA PRESS> 0.00000 -254.85597 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 -994.44742 251.34769 -1245.79511 304.41374 DYNA PROP> 20.26147 -991.65359 257.57559 2.79383 120.46918 DYNA INTERN> 75.13423 107.46822 0.00000 45.84198 33.43238 DYNA EXTERN> -167.89185 -1187.52326 0.00000 -152.25680 0.00000 DYNA PRESS> 0.00000 -80.31279 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 -993.52151 247.13443 -1240.65594 299.31096 DYNA PROP> 21.46587 -991.77005 254.38669 1.75146 135.52350 DYNA INTERN> 82.95808 117.09613 0.00000 34.41303 30.36748 DYNA EXTERN> -161.71525 -1189.09143 0.00000 -154.68397 0.00000 DYNA PRESS> 0.00000 -90.34900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.52151 247.13443 -1240.65594 299.31096 DYNA PROP> 21.46587 -992.10441 254.38669 1.41710 135.52350 DYNA INTERN> 82.95808 117.09613 0.00000 34.41303 30.36748 DYNA EXTERN> -161.71525 -1189.09143 0.00000 -154.68397 0.00000 DYNA PRESS> 0.00000 -90.34900 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 -994.02509 248.21434 -1242.23943 300.61887 DYNA PROP> 20.68654 -991.73171 254.91355 2.29338 298.30939 DYNA INTERN> 80.21129 117.23942 0.00000 39.18785 33.77129 DYNA EXTERN> -178.83692 -1177.06596 0.00000 -156.74640 0.00000 DYNA PRESS> 0.00000 -198.87293 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 -993.74241 241.83430 -1235.57671 292.89183 DYNA PROP> 20.67824 -991.84648 248.65387 1.89593 390.58779 DYNA INTERN> 78.97523 124.93534 0.00000 29.19787 33.52635 DYNA EXTERN> -164.65346 -1178.94327 0.00000 -158.61479 0.00000 DYNA PRESS> 0.00000 -260.39186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.74241 241.83430 -1235.57671 292.89183 DYNA PROP> 20.67824 -992.53880 248.65387 1.20361 390.58779 DYNA INTERN> 78.97523 124.93534 0.00000 29.19787 33.52635 DYNA EXTERN> -164.65346 -1178.94327 0.00000 -158.61479 0.00000 DYNA PRESS> 0.00000 -260.39186 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 -993.72739 227.73984 -1221.46723 275.82167 DYNA PROP> 20.74671 -991.79376 234.49393 1.93363 338.03949 DYNA INTERN> 76.55182 104.74592 0.00000 41.64138 45.29234 DYNA EXTERN> -153.99879 -1176.36850 0.00000 -159.33141 0.00000 DYNA PRESS> 0.00000 -225.35966 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 -993.91199 239.48071 -1233.39270 290.04134 DYNA PROP> 20.78778 -991.80858 246.05804 2.10341 264.00368 DYNA INTERN> 76.20373 112.81426 0.00000 42.82046 41.03564 DYNA EXTERN> -169.44059 -1183.50586 0.00000 -153.32035 0.00000 DYNA PRESS> 0.00000 -176.00245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91199 239.48071 -1233.39270 290.04134 DYNA PROP> 20.78778 -991.98911 246.05804 1.92289 264.00368 DYNA INTERN> 76.20373 112.81426 0.00000 42.82046 41.03564 DYNA EXTERN> -169.44059 -1183.50586 0.00000 -153.32035 0.00000 DYNA PRESS> 0.00000 -176.00245 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 -993.91354 248.37076 -1242.28430 300.80831 DYNA PROP> 20.88512 -991.74873 255.00693 2.16481 97.21495 DYNA INTERN> 69.81947 114.94550 0.00000 41.69413 33.13140 DYNA EXTERN> -160.77926 -1191.72264 0.00000 -149.37291 0.00000 DYNA PRESS> 0.00000 -64.80996 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 -994.45910 251.49314 -1245.95224 304.58990 DYNA PROP> 19.92558 -991.75330 257.84199 2.70580 187.10395 DYNA INTERN> 71.32689 111.94988 0.00000 37.03419 43.94030 DYNA EXTERN> -171.96903 -1187.46504 0.00000 -150.76943 0.00000 DYNA PRESS> 0.00000 -124.73596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.98318 246.26954 -1240.25272 298.26346 AVER PROP> 20.65884 -991.75553 252.95129 2.22766 249.69057 AVER INTERN> 76.67727 112.39287 0.00000 40.42694 34.45616 AVER EXTERN> -169.15329 -1180.83471 0.00000 -154.21796 0.00000 AVER PRESS> 0.00000 -166.46038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 334.00000 0.41669 8.76344 9.03704 10.61363 FLUC PROP> 0.70461 0.06880 8.53648 0.45409 228.28808 FLUC INTERN> 6.17144 6.79298 0.00000 4.69880 4.28225 FLUC EXTERN> 6.76972 7.04142 0.00000 2.82437 0.00000 FLUC PRESS> 0.00000 152.19205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.30230762E-04 -1.30230762E-04 E AT STEP 0 : -991.69035 -991.69035 CORR. COEFFICIENT : -0.54641361 -0.54641361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45910 251.49314 -1245.95224 304.58990 DYNA PROP> 19.92558 -992.41194 257.84199 2.04716 187.10395 DYNA INTERN> 71.32689 111.94988 0.00000 37.03419 43.94030 DYNA EXTERN> -171.96903 -1187.46504 0.00000 -150.76943 0.00000 DYNA PRESS> 0.00000 -124.73596 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 -994.07836 251.23327 -1245.31163 304.27517 DYNA PROP> 20.57878 -991.70497 257.74102 2.37339 -40.08257 DYNA INTERN> 73.77635 118.95555 0.00000 36.73061 35.96541 DYNA EXTERN> -168.13677 -1196.07512 0.00000 -146.52766 0.00000 DYNA PRESS> 0.00000 26.72172 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 -993.91296 236.47915 -1230.39210 286.40606 DYNA PROP> 20.59036 -991.76473 242.99856 2.14823 -126.61451 DYNA INTERN> 68.47352 129.89601 0.00000 40.36012 39.64991 DYNA EXTERN> -170.94164 -1188.55538 0.00000 -149.27465 0.00000 DYNA PRESS> 0.00000 84.40967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91296 236.47915 -1230.39210 286.40606 DYNA PROP> 20.59036 -993.79513 242.99856 0.11783 -126.61451 DYNA INTERN> 68.47352 129.89601 0.00000 40.36012 39.64991 DYNA EXTERN> -170.94164 -1188.55538 0.00000 -149.27465 0.00000 DYNA PRESS> 0.00000 84.40967 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 -993.55214 236.60592 -1230.15806 286.55960 DYNA PROP> 20.85680 -991.62882 243.55741 1.92332 157.59153 DYNA INTERN> 76.87241 110.91850 0.00000 47.37464 37.56987 DYNA EXTERN> -173.03670 -1181.46587 0.00000 -148.39091 0.00000 DYNA PRESS> 0.00000 -105.06102 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 -994.67666 271.51286 -1266.18953 328.83631 DYNA PROP> 20.04378 -991.53473 277.61943 3.14193 380.53003 DYNA INTERN> 72.68961 96.35162 0.00000 39.03750 33.94637 DYNA EXTERN> -181.44223 -1180.19836 0.00000 -146.57404 0.00000 DYNA PRESS> 0.00000 -253.68668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.67666 271.51286 -1266.18953 328.83631 DYNA PROP> 20.04378 -993.45033 277.61943 1.22633 380.53003 DYNA INTERN> 72.68961 96.35162 0.00000 39.03750 33.94637 DYNA EXTERN> -181.44223 -1180.19836 0.00000 -146.57404 0.00000 DYNA PRESS> 0.00000 -253.68668 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 -993.74822 254.74551 -1248.49373 308.52894 DYNA PROP> 21.15710 -991.69760 261.75923 2.05062 86.20093 DYNA INTERN> 81.48143 104.49174 0.00000 46.16956 28.10439 DYNA EXTERN> -178.60595 -1179.70867 0.00000 -150.42623 0.00000 DYNA PRESS> 0.00000 -57.46729 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 -993.60804 240.88328 -1234.49132 291.74002 DYNA PROP> 22.06732 -991.69530 248.15437 1.91274 161.35904 DYNA INTERN> 84.00917 107.63349 0.00000 43.43859 38.39209 DYNA EXTERN> -175.88142 -1182.59051 0.00000 -149.49273 0.00000 DYNA PRESS> 0.00000 -107.57270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167600 335.20000 -993.60804 240.88328 -1234.49132 291.74002 DYNA PROP> 22.06732 -992.87714 248.15437 0.73090 161.35904 DYNA INTERN> 84.00917 107.63349 0.00000 43.43859 38.39209 DYNA EXTERN> -175.88142 -1182.59051 0.00000 -149.49273 0.00000 DYNA PRESS> 0.00000 -107.57270 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 -993.78019 244.12567 -1237.90587 295.66697 DYNA PROP> 21.41022 -991.82374 251.35590 1.95645 510.51570 DYNA INTERN> 82.78095 99.99307 0.00000 45.35826 40.65011 DYNA EXTERN> -178.26359 -1177.05374 0.00000 -151.37092 0.00000 DYNA PRESS> 0.00000 -340.34380 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 -994.62832 264.90129 -1259.52961 320.82887 DYNA PROP> 20.34906 -991.72995 271.27180 2.89837 250.88117 DYNA INTERN> 71.40225 97.49085 0.00000 42.84152 32.98702 DYNA EXTERN> -172.17769 -1183.34856 0.00000 -148.72500 0.00000 DYNA PRESS> 0.00000 -167.25411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62832 264.90129 -1259.52961 320.82887 DYNA PROP> 20.34906 -994.40172 271.27180 0.22659 250.88117 DYNA INTERN> 71.40225 97.49085 0.00000 42.84152 32.98702 DYNA EXTERN> -172.17769 -1183.34856 0.00000 -148.72500 0.00000 DYNA PRESS> 0.00000 -167.25411 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 -994.42418 246.09305 -1240.51723 298.04972 DYNA PROP> 21.02900 -991.84384 252.80730 2.58034 827.23914 DYNA INTERN> 83.17762 100.20469 0.00000 50.34154 34.82043 DYNA EXTERN> -188.70676 -1165.73563 0.00000 -154.61911 0.00000 DYNA PRESS> 0.00000 -551.49276 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 -994.04879 240.96661 -1235.01541 291.84095 DYNA PROP> 21.25082 -991.87356 248.04801 2.17524 452.01596 DYNA INTERN> 78.75120 109.72131 0.00000 40.68448 32.68769 DYNA EXTERN> -178.57405 -1163.81295 0.00000 -154.47309 0.00000 DYNA PRESS> 0.00000 -301.34397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.98202 246.08932 -1240.07133 298.04519 AVER PROP> 20.90135 -991.71095 252.90471 2.27107 248.82611 AVER INTERN> 77.08763 111.95056 0.00000 40.68689 35.42973 AVER EXTERN> -174.22264 -1181.11756 0.00000 -149.88594 0.00000 AVER PRESS> 0.00000 -165.88408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 336.00000 0.36568 8.54136 8.75594 10.34466 FLUC PROP> 0.65779 0.08580 8.33515 0.38497 279.73813 FLUC INTERN> 6.34058 8.17700 0.00000 3.62802 4.18620 FLUC EXTERN> 6.61669 6.64261 0.00000 2.27848 0.00000 FLUC PRESS> 0.00000 186.49208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.63394068E-05 -9.63394068E-05 E AT STEP 0 : -991.66273 -991.66273 CORR. COEFFICIENT : -0.32414711 -0.32414711 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.04879 240.96661 -1235.01541 291.84095 DYNA PROP> 21.25082 -992.79124 248.04801 1.25755 452.01596 DYNA INTERN> 78.75120 109.72131 0.00000 40.68448 32.68769 DYNA EXTERN> -178.57405 -1163.81295 0.00000 -154.47309 0.00000 DYNA PRESS> 0.00000 -301.34397 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 -994.63498 252.51325 -1247.14823 305.82538 DYNA PROP> 20.44897 -991.77842 258.86794 2.85657 215.89515 DYNA INTERN> 77.16600 106.22953 0.00000 41.99318 34.38801 DYNA EXTERN> -177.56205 -1177.32369 0.00000 -152.03921 0.00000 DYNA PRESS> 0.00000 -143.93010 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 -994.24172 235.74375 -1229.98547 285.51541 DYNA PROP> 20.91343 -991.76251 242.61764 2.47921 566.87116 DYNA INTERN> 79.76203 116.32929 0.00000 41.19468 38.38187 DYNA EXTERN> -185.97332 -1166.82523 0.00000 -152.85480 0.00000 DYNA PRESS> 0.00000 -377.91411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.24172 235.74375 -1229.98547 285.51541 DYNA PROP> 20.91343 -992.30778 242.61764 1.93394 566.87116 DYNA INTERN> 79.76203 116.32929 0.00000 41.19468 38.38187 DYNA EXTERN> -185.97332 -1166.82523 0.00000 -152.85480 0.00000 DYNA PRESS> 0.00000 -377.91411 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 -993.66138 229.16489 -1222.82627 277.54758 DYNA PROP> 21.27332 -991.76075 236.42393 1.90063 758.78354 DYNA INTERN> 83.81128 121.17094 0.00000 48.80640 37.67100 DYNA EXTERN> -184.09557 -1179.77783 0.00000 -150.41249 0.00000 DYNA PRESS> 0.00000 -505.85569 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 -993.50595 248.66571 -1242.17166 301.16552 DYNA PROP> 21.05479 -991.66607 255.83233 1.83988 446.14255 DYNA INTERN> 78.07872 121.35477 0.00000 45.02559 35.48183 DYNA EXTERN> -184.68053 -1183.32562 0.00000 -154.10642 0.00000 DYNA PRESS> 0.00000 -297.42836 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> 168400 336.80000 -993.50595 248.66571 -1242.17166 301.16552 DYNA PROP> 21.05479 -990.40174 255.83233 3.10421 446.14255 DYNA INTERN> 78.07872 121.35477 0.00000 45.02559 35.48183 DYNA EXTERN> -184.68053 -1183.32562 0.00000 -154.10642 0.00000 DYNA PRESS> 0.00000 -297.42836 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 -994.00384 246.37679 -1240.38062 298.39336 DYNA PROP> 20.74123 -991.70774 253.09430 2.29610 -104.11024 DYNA INTERN> 75.83833 102.29693 0.00000 57.75687 29.79271 DYNA EXTERN> -169.09636 -1185.78181 0.00000 -151.18730 0.00000 DYNA PRESS> 0.00000 69.40683 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 -994.14867 252.53774 -1246.68641 305.85504 DYNA PROP> 20.17102 -991.62827 258.97992 2.52041 420.17423 DYNA INTERN> 73.66421 103.88506 0.00000 46.25496 32.68906 DYNA EXTERN> -170.94576 -1180.74671 0.00000 -151.48724 0.00000 DYNA PRESS> 0.00000 -280.11615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.14867 252.53774 -1246.68641 305.85504 DYNA PROP> 20.17102 -991.29952 258.97992 2.84915 420.17423 DYNA INTERN> 73.66421 103.88506 0.00000 46.25496 32.68906 DYNA EXTERN> -170.94576 -1180.74671 0.00000 -151.48724 0.00000 DYNA PRESS> 0.00000 -280.11615 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 -993.99074 241.90923 -1235.89997 292.98258 DYNA PROP> 20.95445 -991.78906 248.62398 2.20168 649.16150 DYNA INTERN> 85.21303 117.59476 0.00000 43.44187 39.91062 DYNA EXTERN> -191.25094 -1178.17883 0.00000 -152.63048 0.00000 DYNA PRESS> 0.00000 -432.77433 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 -994.46110 256.13636 -1250.59746 310.21343 DYNA PROP> 20.18944 -991.72181 262.45993 2.73930 100.90549 DYNA INTERN> 77.52545 110.48103 0.00000 41.79420 35.96933 DYNA EXTERN> -179.10349 -1186.32127 0.00000 -150.94272 0.00000 DYNA PRESS> 0.00000 -67.27033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46110 256.13636 -1250.59746 310.21343 DYNA PROP> 20.18944 -993.17207 262.45993 1.28903 100.90549 DYNA INTERN> 77.52545 110.48103 0.00000 41.79420 35.96933 DYNA EXTERN> -179.10349 -1186.32127 0.00000 -150.94272 0.00000 DYNA PRESS> 0.00000 -67.27033 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 -993.74851 239.81037 -1233.55888 290.44060 DYNA PROP> 21.15071 -991.61104 246.83434 2.13747 10.26663 DYNA INTERN> 73.39093 99.98688 0.00000 55.55432 36.44245 DYNA EXTERN> -148.44183 -1205.56078 0.00000 -144.93085 0.00000 DYNA PRESS> 0.00000 -6.84442 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 -993.98550 251.19360 -1245.17910 304.22713 DYNA PROP> 21.11163 -991.62822 257.95853 2.35728 400.56795 DYNA INTERN> 72.81146 114.99183 0.00000 43.78491 36.99645 DYNA EXTERN> -183.76472 -1181.91002 0.00000 -148.08902 0.00000 DYNA PRESS> 0.00000 -267.04530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.98286 245.46293 -1239.44579 297.28655 AVER PROP> 20.98197 -991.70785 252.28844 2.27502 246.69182 AVER INTERN> 78.74360 112.93400 0.00000 43.36910 35.58984 AVER EXTERN> -175.86716 -1183.05651 0.00000 -151.15866 0.00000 AVER PRESS> 0.00000 -164.46121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 338.00000 0.34259 8.48762 8.69214 10.27957 FLUC PROP> 0.58853 0.07832 8.29812 0.36104 279.94838 FLUC INTERN> 6.03259 7.56127 0.00000 5.58757 3.85107 FLUC EXTERN> 7.28810 7.99211 0.00000 2.14427 0.00000 FLUC PRESS> 0.00000 186.63225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38761702E-04 1.38761702E-04 E AT STEP 0 : -991.77730 -991.77730 CORR. COEFFICIENT : 0.51146287 0.51146287 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98550 251.19360 -1245.17910 304.22713 DYNA PROP> 21.11163 -993.55115 257.95853 0.43435 400.56795 DYNA INTERN> 72.81146 114.99183 0.00000 43.78491 36.99645 DYNA EXTERN> -183.76472 -1181.91002 0.00000 -148.08902 0.00000 DYNA PRESS> 0.00000 -267.04530 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 -993.31749 224.27371 -1217.59121 271.62374 DYNA PROP> 21.80499 -991.74031 231.71017 1.57719 354.85187 DYNA INTERN> 77.73778 120.38163 0.00000 50.54568 44.60550 DYNA EXTERN> -184.60086 -1174.25778 0.00000 -152.00315 0.00000 DYNA PRESS> 0.00000 -236.56791 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 -993.42206 229.73420 -1223.15626 278.23709 DYNA PROP> 21.81975 -991.78153 237.01096 1.64054 63.12419 DYNA INTERN> 80.87084 122.16962 0.00000 44.15435 39.11176 DYNA EXTERN> -170.61823 -1187.06841 0.00000 -151.77619 0.00000 DYNA PRESS> 0.00000 -42.08279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169200 338.40000 -993.42206 229.73420 -1223.15626 278.23709 DYNA PROP> 21.81975 -992.45695 237.01096 0.96511 63.12419 DYNA INTERN> 80.87084 122.16962 0.00000 44.15435 39.11176 DYNA EXTERN> -170.61823 -1187.06841 0.00000 -151.77619 0.00000 DYNA PRESS> 0.00000 -42.08279 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 -993.93587 254.10767 -1248.04354 307.75642 DYNA PROP> 20.86362 -991.60459 260.76940 2.33129 336.47680 DYNA INTERN> 76.05861 107.21330 0.00000 48.83864 39.27782 DYNA EXTERN> -184.80741 -1178.27533 0.00000 -156.34917 0.00000 DYNA PRESS> 0.00000 -224.31787 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 -994.08303 249.09420 -1243.17723 301.68448 DYNA PROP> 20.40741 -991.62259 255.53601 2.46044 -42.98699 DYNA INTERN> 70.30403 119.12475 0.00000 37.36609 36.43279 DYNA EXTERN> -169.66039 -1183.64794 0.00000 -153.09656 0.00000 DYNA PRESS> 0.00000 28.65799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.08303 249.09420 -1243.17723 301.68448 DYNA PROP> 20.40741 -992.38999 255.53601 1.69304 -42.98699 DYNA INTERN> 70.30403 119.12475 0.00000 37.36609 36.43279 DYNA EXTERN> -169.66039 -1183.64794 0.00000 -153.09656 0.00000 DYNA PRESS> 0.00000 28.65799 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 -994.09862 258.05149 -1252.15011 312.53289 DYNA PROP> 20.10196 -991.60462 264.46237 2.49400 80.34926 DYNA INTERN> 70.45752 103.68493 0.00000 40.07161 35.04159 DYNA EXTERN> -166.52806 -1181.75014 0.00000 -153.12755 0.00000 DYNA PRESS> 0.00000 -53.56617 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 -994.34306 254.63522 -1248.97828 308.39536 DYNA PROP> 20.18583 -991.56717 260.89661 2.77589 -102.33586 DYNA INTERN> 69.70446 111.89221 0.00000 48.61062 31.69900 DYNA EXTERN> -167.90026 -1188.28097 0.00000 -154.70334 0.00000 DYNA PRESS> 0.00000 68.22391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.34306 254.63522 -1248.97828 308.39536 DYNA PROP> 20.18583 -990.80323 260.89661 3.53982 -102.33586 DYNA INTERN> 69.70446 111.89221 0.00000 48.61062 31.69900 DYNA EXTERN> -167.90026 -1188.28097 0.00000 -154.70334 0.00000 DYNA PRESS> 0.00000 68.22391 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 -994.27147 247.68175 -1241.95322 299.97382 DYNA PROP> 19.81612 -991.54155 253.88203 2.72992 109.04351 DYNA INTERN> 73.54946 100.38415 0.00000 42.99655 41.60283 DYNA EXTERN> -167.74867 -1174.61623 0.00000 -158.12130 0.00000 DYNA PRESS> 0.00000 -72.69567 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 -993.90454 236.25139 -1230.15594 286.13023 DYNA PROP> 20.87961 -991.60816 242.97631 2.29639 250.66567 DYNA INTERN> 74.42110 120.13696 0.00000 40.91009 38.09875 DYNA EXTERN> -166.82018 -1180.01015 0.00000 -156.89251 0.00000 DYNA PRESS> 0.00000 -167.11044 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> 169800 339.60000 -993.90454 236.25139 -1230.15594 286.13023 DYNA PROP> 20.87961 -990.53839 242.97631 3.36616 250.66567 DYNA INTERN> 74.42110 120.13696 0.00000 40.91009 38.09875 DYNA EXTERN> -166.82018 -1180.01015 0.00000 -156.89251 0.00000 DYNA PRESS> 0.00000 -167.11044 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 -993.23934 233.98778 -1227.22713 283.38871 DYNA PROP> 22.18543 -991.53579 241.14393 1.70355 133.55482 DYNA INTERN> 98.18271 97.95324 0.00000 38.41681 35.38778 DYNA EXTERN> -162.08725 -1185.46011 0.00000 -149.62031 0.00000 DYNA PRESS> 0.00000 -89.03655 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 -994.44494 258.60333 -1253.04827 313.20124 DYNA PROP> 19.65057 -991.48780 264.59006 2.95714 -172.36411 DYNA INTERN> 61.71555 109.37837 0.00000 41.32545 36.10442 DYNA EXTERN> -171.65473 -1179.90061 0.00000 -150.01672 0.00000 DYNA PRESS> 0.00000 114.90940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.86224 246.57354 -1240.43577 298.63165 AVER PROP> 20.73856 -991.62302 253.28882 2.23922 253.64896 AVER INTERN> 76.84127 112.47027 0.00000 41.95805 36.18284 AVER EXTERN> -175.28232 -1178.95252 0.00000 -153.65337 0.00000 AVER PRESS> 0.00000 -169.09931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 340.00000 0.37964 8.48553 8.72674 10.27704 FLUC PROP> 0.63922 0.07156 8.24913 0.40498 279.96852 FLUC INTERN> 6.15403 7.21420 0.00000 4.96235 4.21814 FLUC EXTERN> 8.13357 8.18864 0.00000 3.09073 0.00000 FLUC PRESS> 0.00000 186.64568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75901506E-04 1.75901506E-04 E AT STEP 0 : -991.71106 -991.71106 CORR. COEFFICIENT : 0.70955695 0.70955695 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44494 258.60333 -1253.04827 313.20124 DYNA PROP> 19.65057 -993.14562 264.59006 1.29933 -172.36411 DYNA INTERN> 61.71555 109.37837 0.00000 41.32545 36.10442 DYNA EXTERN> -171.65473 -1179.90061 0.00000 -150.01672 0.00000 DYNA PRESS> 0.00000 114.90940 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 -993.43789 233.21024 -1226.64813 282.44700 DYNA PROP> 20.80965 -991.60873 240.54702 1.82916 149.98179 DYNA INTERN> 76.61201 120.78186 0.00000 41.60586 35.47627 DYNA EXTERN> -171.87490 -1177.83929 0.00000 -151.40992 0.00000 DYNA PRESS> 0.00000 -99.98786 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 -993.80738 260.56646 -1254.37384 315.57883 DYNA PROP> 21.12336 -991.68199 267.71286 2.12540 -126.85577 DYNA INTERN> 78.90222 103.10308 0.00000 39.20743 28.49683 DYNA EXTERN> -172.28648 -1178.25201 0.00000 -153.54492 0.00000 DYNA PRESS> 0.00000 84.57052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80738 260.56646 -1254.37384 315.57883 DYNA PROP> 21.12336 -991.61423 267.71286 2.19315 -126.85577 DYNA INTERN> 78.90222 103.10308 0.00000 39.20743 28.49683 DYNA EXTERN> -172.28648 -1178.25201 0.00000 -153.54492 0.00000 DYNA PRESS> 0.00000 84.57052 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 -993.73645 246.42674 -1240.16318 298.45385 DYNA PROP> 21.94999 -991.76477 253.73333 1.97168 551.26144 DYNA INTERN> 95.86235 103.29152 0.00000 33.74887 32.58320 DYNA EXTERN> -169.37379 -1181.05560 0.00000 -155.21974 0.00000 DYNA PRESS> 0.00000 -367.50763 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 -994.66308 246.14881 -1240.81189 298.11725 DYNA PROP> 19.62308 -991.55770 252.30554 3.10538 376.62845 DYNA INTERN> 70.52903 101.94368 0.00000 45.17055 38.24305 DYNA EXTERN> -164.20508 -1177.02475 0.00000 -155.46837 0.00000 DYNA PRESS> 0.00000 -251.08563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.66308 246.14881 -1240.81189 298.11725 DYNA PROP> 19.62308 -992.99277 252.30554 1.67030 376.62845 DYNA INTERN> 70.52903 101.94368 0.00000 45.17055 38.24305 DYNA EXTERN> -164.20508 -1177.02475 0.00000 -155.46837 0.00000 DYNA PRESS> 0.00000 -251.08563 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 -993.85130 245.72495 -1239.57625 297.60389 DYNA PROP> 20.72135 -991.69532 252.61166 2.15598 314.51060 DYNA INTERN> 76.88832 111.26507 0.00000 47.47454 31.88014 DYNA EXTERN> -169.67649 -1182.77762 0.00000 -154.63021 0.00000 DYNA PRESS> 0.00000 -209.67373 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 -994.09745 258.37207 -1252.46952 312.92116 DYNA PROP> 20.79217 -991.68181 265.01614 2.41564 -111.50153 DYNA INTERN> 70.41785 119.39685 0.00000 29.49984 35.98120 DYNA EXTERN> -173.14123 -1179.29822 0.00000 -155.32581 0.00000 DYNA PRESS> 0.00000 74.33435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170600 341.20000 -994.09745 258.37207 -1252.46952 312.92116 DYNA PROP> 20.79217 -992.43257 265.01614 1.66488 -111.50153 DYNA INTERN> 70.41785 119.39685 0.00000 29.49984 35.98120 DYNA EXTERN> -173.14123 -1179.29822 0.00000 -155.32581 0.00000 DYNA PRESS> 0.00000 74.33435 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 -993.87490 252.23271 -1246.10761 305.48562 DYNA PROP> 21.06255 -991.41214 258.69942 2.46277 130.09501 DYNA INTERN> 88.77855 98.66705 0.00000 39.13712 33.42546 DYNA EXTERN> -172.33365 -1185.28874 0.00000 -148.49341 0.00000 DYNA PRESS> 0.00000 -86.73000 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 -993.74427 259.61971 -1253.36398 314.43220 DYNA PROP> 20.49014 -991.35012 266.07679 2.39416 122.75514 DYNA INTERN> 81.43098 100.09037 0.00000 48.94676 31.05787 DYNA EXTERN> -186.58032 -1181.17114 0.00000 -147.13849 0.00000 DYNA PRESS> 0.00000 -81.83676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.74427 259.61971 -1253.36398 314.43220 DYNA PROP> 20.49014 -992.44825 266.07679 1.29602 122.75514 DYNA INTERN> 81.43098 100.09037 0.00000 48.94676 31.05787 DYNA EXTERN> -186.58032 -1181.17114 0.00000 -147.13849 0.00000 DYNA PRESS> 0.00000 -81.83676 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 -994.04345 253.78741 -1247.83086 307.36856 DYNA PROP> 19.12747 -991.32050 259.69448 2.72295 264.81688 DYNA INTERN> 64.54809 122.14562 0.00000 42.75111 30.96350 DYNA EXTERN> -172.38220 -1190.74496 0.00000 -145.11202 0.00000 DYNA PRESS> 0.00000 -176.54459 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 -994.11949 256.04378 -1250.16327 310.10130 DYNA PROP> 19.98607 -991.46678 262.22575 2.65270 263.26925 DYNA INTERN> 73.52733 110.95622 0.00000 42.67169 32.44607 DYNA EXTERN> -177.79496 -1186.39658 0.00000 -145.57304 0.00000 DYNA PRESS> 0.00000 -175.51284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.81828 247.01780 -1240.83609 299.16971 AVER PROP> 20.84643 -991.56459 253.77968 2.25369 254.84445 AVER INTERN> 78.11695 110.76496 0.00000 41.65608 34.93337 AVER EXTERN> -172.89913 -1181.78716 0.00000 -151.62115 0.00000 AVER PRESS> 0.00000 -169.89630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 342.00000 0.36270 7.86585 8.06244 9.52654 FLUC PROP> 0.58942 0.13194 7.66405 0.35133 247.79685 FLUC INTERN> 5.95290 7.67823 0.00000 4.44308 4.01949 FLUC EXTERN> 5.83719 6.58398 0.00000 4.00725 0.00000 FLUC PRESS> 0.00000 165.19790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36153008E-04 2.36153008E-04 E AT STEP 0 : -991.68279 -991.68279 CORR. COEFFICIENT : 0.51669809 0.51669809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.11949 256.04378 -1250.16327 310.10130 DYNA PROP> 19.98607 -993.04904 262.22575 1.07045 263.26925 DYNA INTERN> 73.52733 110.95622 0.00000 42.67169 32.44607 DYNA EXTERN> -177.79496 -1186.39658 0.00000 -145.57304 0.00000 DYNA PRESS> 0.00000 -175.51284 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 -993.35989 241.83560 -1235.19549 292.89341 DYNA PROP> 21.29371 -991.44315 248.73444 1.91674 5.87320 DYNA INTERN> 81.97359 96.36359 0.00000 45.34771 42.81480 DYNA EXTERN> -169.44121 -1185.38723 0.00000 -146.86674 0.00000 DYNA PRESS> 0.00000 -3.91547 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 -993.68903 246.27433 -1239.96336 298.26926 DYNA PROP> 20.14056 -991.43632 252.73320 2.25271 107.73789 DYNA INTERN> 72.49749 109.43021 0.00000 44.91126 35.40437 DYNA EXTERN> -161.52847 -1191.76937 0.00000 -148.90885 0.00000 DYNA PRESS> 0.00000 -71.82526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.68903 246.27433 -1239.96336 298.26926 DYNA PROP> 20.14056 -991.10500 252.73320 2.58403 107.73789 DYNA INTERN> 72.49749 109.43021 0.00000 44.91126 35.40437 DYNA EXTERN> -161.52847 -1191.76937 0.00000 -148.90885 0.00000 DYNA PRESS> 0.00000 -71.82526 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 -993.69498 240.49805 -1234.19303 291.27346 DYNA PROP> 20.47215 -991.51232 247.11828 2.18266 -50.10190 DYNA INTERN> 71.45925 118.42445 0.00000 38.32571 31.35718 DYNA EXTERN> -165.88801 -1175.47541 0.00000 -152.39619 0.00000 DYNA PRESS> 0.00000 33.40126 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 -993.59076 247.78948 -1241.38024 300.10430 DYNA PROP> 21.00688 -991.45718 254.51551 2.13358 517.86095 DYNA INTERN> 74.94739 109.50206 0.00000 39.09374 34.46220 DYNA EXTERN> -167.33730 -1178.51705 0.00000 -153.53128 0.00000 DYNA PRESS> 0.00000 -345.24063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.59076 247.78948 -1241.38024 300.10430 DYNA PROP> 21.00688 -992.41783 254.51551 1.17293 517.86095 DYNA INTERN> 74.94739 109.50206 0.00000 39.09374 34.46220 DYNA EXTERN> -167.33730 -1178.51705 0.00000 -153.53128 0.00000 DYNA PRESS> 0.00000 -345.24063 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 -993.34075 239.43094 -1232.77169 289.98106 DYNA PROP> 21.13328 -991.43770 246.23431 1.90305 568.15257 DYNA INTERN> 88.99049 115.87145 0.00000 40.21961 36.96224 DYNA EXTERN> -186.65031 -1176.32701 0.00000 -151.83815 0.00000 DYNA PRESS> 0.00000 -378.76838 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 -993.74021 244.47332 -1238.21353 296.08801 DYNA PROP> 20.34253 -991.51148 250.85049 2.22874 -285.25273 DYNA INTERN> 75.33125 116.69871 0.00000 38.69739 36.70146 DYNA EXTERN> -153.83407 -1198.80050 0.00000 -153.00778 0.00000 DYNA PRESS> 0.00000 190.16849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.74021 244.47332 -1238.21353 296.08801 DYNA PROP> 20.34253 -991.17586 250.85049 2.56435 -285.25273 DYNA INTERN> 75.33125 116.69871 0.00000 38.69739 36.70146 DYNA EXTERN> -153.83407 -1198.80050 0.00000 -153.00778 0.00000 DYNA PRESS> 0.00000 190.16849 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 -993.61752 241.41785 -1235.03536 292.38745 DYNA PROP> 20.60570 -991.53351 247.93539 2.08401 -31.10429 DYNA INTERN> 72.64102 117.29639 0.00000 43.83745 32.36711 DYNA EXTERN> -169.18068 -1176.80756 0.00000 -155.18909 0.00000 DYNA PRESS> 0.00000 20.73619 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 -993.77112 248.89107 -1242.66219 301.43847 DYNA PROP> 20.18895 -991.63095 255.27659 2.14017 195.39374 DYNA INTERN> 73.92879 114.01322 0.00000 35.09843 36.21102 DYNA EXTERN> -169.17711 -1180.53975 0.00000 -152.19679 0.00000 DYNA PRESS> 0.00000 -130.26249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171800 343.60000 -993.77112 248.89107 -1242.66219 301.43847 DYNA PROP> 20.18895 -991.48111 255.27659 2.29001 195.39374 DYNA INTERN> 73.92879 114.01322 0.00000 35.09843 36.21102 DYNA EXTERN> -169.17711 -1180.53975 0.00000 -152.19679 0.00000 DYNA PRESS> 0.00000 -130.26249 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 -993.61410 249.94619 -1243.56029 302.71635 DYNA PROP> 20.38075 -991.58408 256.64333 2.03002 39.92640 DYNA INTERN> 74.50730 106.21745 0.00000 47.23908 32.44148 DYNA EXTERN> -168.25008 -1185.20257 0.00000 -150.51296 0.00000 DYNA PRESS> 0.00000 -26.61760 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 -993.85276 250.31498 -1244.16774 303.16300 DYNA PROP> 20.56025 -991.64483 256.97051 2.20793 578.49360 DYNA INTERN> 85.26052 103.81612 0.00000 48.00544 27.53719 DYNA EXTERN> -164.98528 -1193.60985 0.00000 -150.19190 0.00000 DYNA PRESS> 0.00000 -385.66240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.68088 245.52006 -1239.20094 297.35575 AVER PROP> 20.46517 -991.50181 252.05716 2.17906 246.34806 AVER INTERN> 76.65522 112.59253 0.00000 41.81723 35.77274 AVER EXTERN> -172.61272 -1182.02133 0.00000 -151.40462 0.00000 AVER PRESS> 0.00000 -164.23204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 344.00000 0.33315 7.80605 8.01400 9.45411 FLUC PROP> 0.59438 0.07809 7.60146 0.35685 257.41811 FLUC INTERN> 5.64556 6.97223 0.00000 3.96921 4.01099 FLUC EXTERN> 6.67817 6.94292 0.00000 2.38752 0.00000 FLUC PRESS> 0.00000 171.61207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.71075239E-04 -1.71075239E-04 E AT STEP 0 : -991.41619 -991.41619 CORR. COEFFICIENT : -0.63243226 -0.63243226 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.85276 250.31498 -1244.16774 303.16300 DYNA PROP> 20.56025 -991.79612 256.97051 2.05664 578.49360 DYNA INTERN> 85.26052 103.81612 0.00000 48.00544 27.53719 DYNA EXTERN> -164.98528 -1193.60985 0.00000 -150.19190 0.00000 DYNA PRESS> 0.00000 -385.66240 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 -994.09660 249.59333 -1243.68993 302.28900 DYNA PROP> 20.48853 -991.55640 255.85235 2.54021 538.47110 DYNA INTERN> 75.78611 102.39927 0.00000 49.54140 35.52424 DYNA EXTERN> -202.65324 -1152.07589 0.00000 -152.21183 0.00000 DYNA PRESS> 0.00000 -358.98073 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 -993.66044 241.52468 -1235.18512 292.51684 DYNA PROP> 20.80969 -991.56938 248.15165 2.09106 -149.18689 DYNA INTERN> 78.01795 103.41281 0.00000 51.18057 39.02347 DYNA EXTERN> -170.70492 -1183.05299 0.00000 -153.06202 0.00000 DYNA PRESS> 0.00000 99.45793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.66044 241.52468 -1235.18512 292.51684 DYNA PROP> 20.80969 -989.98389 248.15165 3.67656 -149.18689 DYNA INTERN> 78.01795 103.41281 0.00000 51.18057 39.02347 DYNA EXTERN> -170.70492 -1183.05299 0.00000 -153.06202 0.00000 DYNA PRESS> 0.00000 99.45793 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 -993.57457 239.14721 -1232.72178 289.63742 DYNA PROP> 21.35809 -991.50096 245.91414 2.07361 -46.25574 DYNA INTERN> 82.36030 104.09791 0.00000 54.98007 38.91110 DYNA EXTERN> -175.20008 -1185.88680 0.00000 -151.98429 0.00000 DYNA PRESS> 0.00000 30.83716 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 -993.81337 255.61714 -1249.43052 309.58459 DYNA PROP> 20.78849 -991.46056 262.22284 2.35281 96.30127 DYNA INTERN> 72.07235 99.00014 0.00000 42.72553 37.58820 DYNA EXTERN> -166.06995 -1182.26164 0.00000 -152.48513 0.00000 DYNA PRESS> 0.00000 -64.20084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81337 255.61714 -1249.43052 309.58459 DYNA PROP> 20.78849 -991.06036 262.22284 2.75302 96.30127 DYNA INTERN> 72.07235 99.00014 0.00000 42.72553 37.58820 DYNA EXTERN> -166.06995 -1182.26164 0.00000 -152.48513 0.00000 DYNA PRESS> 0.00000 -64.20084 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 -994.12872 246.48439 -1240.61310 298.52367 DYNA PROP> 20.08619 -991.38825 252.94633 2.74047 -85.18454 DYNA INTERN> 67.17419 123.22559 0.00000 46.47667 30.90998 DYNA EXTERN> -177.64096 -1181.41818 0.00000 -149.34038 0.00000 DYNA PRESS> 0.00000 56.78969 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 -993.16953 242.83436 -1236.00389 294.10303 DYNA PROP> 21.71716 -991.58527 250.08613 1.58427 225.30922 DYNA INTERN> 81.12858 118.44897 0.00000 48.72604 31.57587 DYNA EXTERN> -180.09949 -1186.20150 0.00000 -149.58236 0.00000 DYNA PRESS> 0.00000 -150.20615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172600 345.20000 -993.16953 242.83436 -1236.00389 294.10303 DYNA PROP> 21.71716 -988.89695 250.08613 4.27259 225.30922 DYNA INTERN> 81.12858 118.44897 0.00000 48.72604 31.57587 DYNA EXTERN> -180.09949 -1186.20150 0.00000 -149.58236 0.00000 DYNA PRESS> 0.00000 -150.20615 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 -993.55276 227.88768 -1221.44044 276.00072 DYNA PROP> 21.06914 -991.55165 234.80396 2.00110 631.40588 DYNA INTERN> 73.00779 123.60730 0.00000 41.13565 40.49981 DYNA EXTERN> -189.40944 -1162.17680 0.00000 -148.10475 0.00000 DYNA PRESS> 0.00000 -420.93725 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 -993.51387 237.77956 -1231.29343 287.98103 DYNA PROP> 21.36401 -991.53097 244.74413 1.98290 207.52652 DYNA INTERN> 83.27144 108.51019 0.00000 51.01618 39.72040 DYNA EXTERN> -174.11038 -1193.37967 0.00000 -146.32160 0.00000 DYNA PRESS> 0.00000 -138.35101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172800 345.60000 -993.51387 237.77956 -1231.29343 287.98103 DYNA PROP> 21.36401 -988.26565 244.74413 5.24822 207.52652 DYNA INTERN> 83.27144 108.51019 0.00000 51.01618 39.72040 DYNA EXTERN> -174.11038 -1193.37967 0.00000 -146.32160 0.00000 DYNA PRESS> 0.00000 -138.35101 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 -993.63217 246.55531 -1240.18748 298.60957 DYNA PROP> 21.00418 -991.58849 253.38920 2.04367 54.84340 DYNA INTERN> 81.30242 102.30410 0.00000 37.02395 37.42748 DYNA EXTERN> -165.93818 -1182.92949 0.00000 -149.37775 0.00000 DYNA PRESS> 0.00000 -36.56227 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 -994.38166 255.02825 -1249.40991 308.87136 DYNA PROP> 20.32514 -991.56499 261.28423 2.81667 405.24174 DYNA INTERN> 77.41029 108.75465 0.00000 35.44818 31.47055 DYNA EXTERN> -173.26152 -1174.09041 0.00000 -155.14165 0.00000 DYNA PRESS> 0.00000 -270.16116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.77390 245.08275 -1238.85665 296.82612 AVER PROP> 20.70037 -991.54822 251.75447 2.22568 248.55977 AVER INTERN> 76.93224 111.36094 0.00000 43.91168 36.59320 AVER EXTERN> -177.20102 -1180.03789 0.00000 -150.41580 0.00000 AVER PRESS> 0.00000 -165.70651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 346.00000 0.36616 8.35892 8.58780 10.12370 FLUC PROP> 0.61948 0.07080 8.14683 0.39561 275.00659 FLUC INTERN> 5.86697 6.96403 0.00000 4.63203 4.03066 FLUC EXTERN> 8.16035 8.22624 0.00000 2.53757 0.00000 FLUC PRESS> 0.00000 183.33773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13130830E-05 -1.13130830E-05 E AT STEP 0 : -991.54256 -991.54256 CORR. COEFFICIENT : -4.61290383E-02 -4.61290383E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38166 255.02825 -1249.40991 308.87136 DYNA PROP> 20.32514 -988.07935 261.28423 6.30231 405.24174 DYNA INTERN> 77.41029 108.75465 0.00000 35.44818 31.47055 DYNA EXTERN> -173.26152 -1174.09041 0.00000 -155.14165 0.00000 DYNA PRESS> 0.00000 -270.16116 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 -993.60995 249.39766 -1243.00761 302.05202 DYNA PROP> 20.88379 -991.62105 256.12487 1.98891 836.74297 DYNA INTERN> 78.91919 108.98830 0.00000 41.00146 35.15208 DYNA EXTERN> -184.65158 -1168.48480 0.00000 -153.93226 0.00000 DYNA PRESS> 0.00000 -557.82865 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 -994.08040 241.39088 -1235.47127 292.35479 DYNA PROP> 20.12218 -991.57536 247.77020 2.50504 412.04690 DYNA INTERN> 66.15375 118.36261 0.00000 36.10848 40.66311 DYNA EXTERN> -164.20992 -1180.38645 0.00000 -152.16284 0.00000 DYNA PRESS> 0.00000 -274.69793 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> 173200 346.40000 -994.08040 241.39088 -1235.47127 292.35479 DYNA PROP> 20.12218 -992.40159 247.77020 1.67881 412.04690 DYNA INTERN> 66.15375 118.36261 0.00000 36.10848 40.66311 DYNA EXTERN> -164.20992 -1180.38645 0.00000 -152.16284 0.00000 DYNA PRESS> 0.00000 -274.69793 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 -993.92248 244.34483 -1238.26731 295.93240 DYNA PROP> 19.93269 -991.43025 250.71962 2.49223 -44.74401 DYNA INTERN> 73.38536 108.68401 0.00000 47.29660 35.50532 DYNA EXTERN> -176.14356 -1174.82317 0.00000 -152.17188 0.00000 DYNA PRESS> 0.00000 29.82934 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 -993.26218 229.04935 -1222.31153 277.40765 DYNA PROP> 21.38608 -991.67939 236.26144 1.58279 510.08237 DYNA INTERN> 79.11725 139.00061 0.00000 39.21002 37.30736 DYNA EXTERN> -183.11830 -1176.30714 0.00000 -157.52133 0.00000 DYNA PRESS> 0.00000 -340.05491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26218 229.04935 -1222.31153 277.40765 DYNA PROP> 21.38608 -990.90670 236.26144 2.35548 510.08237 DYNA INTERN> 79.11725 139.00061 0.00000 39.21002 37.30736 DYNA EXTERN> -183.11830 -1176.30714 0.00000 -157.52133 0.00000 DYNA PRESS> 0.00000 -340.05491 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 -993.43105 244.66227 -1238.09333 296.31686 DYNA PROP> 20.95589 -991.44058 251.63659 1.99047 195.68402 DYNA INTERN> 74.92764 122.60661 0.00000 39.87826 37.55484 DYNA EXTERN> -177.48534 -1181.81930 0.00000 -153.75603 0.00000 DYNA PRESS> 0.00000 -130.45601 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 -993.49683 259.63690 -1253.13373 314.45302 DYNA PROP> 20.65064 -991.49399 266.74776 2.00284 165.76383 DYNA INTERN> 67.00421 111.12148 0.00000 46.59070 35.45553 DYNA EXTERN> -165.72315 -1196.44988 0.00000 -151.13261 0.00000 DYNA PRESS> 0.00000 -110.50922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.49683 259.63690 -1253.13373 314.45302 DYNA PROP> 20.65064 -991.41522 266.74776 2.08161 165.76383 DYNA INTERN> 67.00421 111.12148 0.00000 46.59070 35.45553 DYNA EXTERN> -165.72315 -1196.44988 0.00000 -151.13261 0.00000 DYNA PRESS> 0.00000 -110.50922 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 -994.14198 246.41922 -1240.56120 298.44475 DYNA PROP> 20.02752 -991.43248 252.83499 2.70950 250.55176 DYNA INTERN> 71.12478 113.90558 0.00000 49.48842 33.34151 DYNA EXTERN> -173.21542 -1181.98118 0.00000 -153.22489 0.00000 DYNA PRESS> 0.00000 -167.03451 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 -994.43012 261.81660 -1256.24672 317.09292 DYNA PROP> 19.85555 -991.44022 267.92210 2.98990 -249.36780 DYNA INTERN> 67.11957 112.08428 0.00000 37.93300 30.03031 DYNA EXTERN> -166.48795 -1186.72010 0.00000 -150.20583 0.00000 DYNA PRESS> 0.00000 166.24520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.43012 261.81660 -1256.24672 317.09292 DYNA PROP> 19.85555 -993.15772 267.92210 1.27240 -249.36780 DYNA INTERN> 67.11957 112.08428 0.00000 37.93300 30.03031 DYNA EXTERN> -166.48795 -1186.72010 0.00000 -150.20583 0.00000 DYNA PRESS> 0.00000 166.24520 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 -994.04284 243.23031 -1237.27315 294.58257 DYNA PROP> 19.84855 -991.51677 249.58664 2.52606 489.01315 DYNA INTERN> 74.85130 106.92362 0.00000 40.26906 40.35053 DYNA EXTERN> -175.45114 -1171.28678 0.00000 -152.92974 0.00000 DYNA PRESS> 0.00000 -326.00877 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 -993.84725 232.80712 -1226.65438 281.95878 DYNA PROP> 20.15067 -991.46120 239.37450 2.38606 410.23644 DYNA INTERN> 79.39106 119.06919 0.00000 31.55709 43.90283 DYNA EXTERN> -187.53847 -1158.33333 0.00000 -154.70275 0.00000 DYNA PRESS> 0.00000 -273.49096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.75942 245.03774 -1238.79716 296.77160 AVER PROP> 20.73495 -991.53238 251.72282 2.22705 263.13604 AVER INTERN> 75.59531 113.34332 0.00000 42.59193 36.60702 AVER EXTERN> -175.04308 -1178.68605 0.00000 -153.20562 0.00000 AVER PRESS> 0.00000 -175.42403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 348.00000 0.37557 8.41971 8.65300 10.19733 FLUC PROP> 0.62626 0.07268 8.20682 0.40741 273.89144 FLUC INTERN> 5.82466 7.29956 0.00000 4.57420 4.43910 FLUC EXTERN> 7.09636 7.78296 0.00000 1.63425 0.00000 FLUC PRESS> 0.00000 182.59429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04515992E-04 1.04515992E-04 E AT STEP 0 : -991.58469 -991.58469 CORR. COEFFICIENT : 0.41512540 0.41512540 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84725 232.80712 -1226.65438 281.95878 DYNA PROP> 20.15067 -990.53495 239.37450 3.31230 410.23644 DYNA INTERN> 79.39106 119.06919 0.00000 31.55709 43.90283 DYNA EXTERN> -187.53847 -1158.33333 0.00000 -154.70275 0.00000 DYNA PRESS> 0.00000 -273.49096 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 -993.78535 253.73815 -1247.52350 307.30889 DYNA PROP> 20.27787 -991.29754 260.28874 2.48782 332.45218 DYNA INTERN> 74.92385 114.72520 0.00000 42.68607 31.91203 DYNA EXTERN> -188.39359 -1172.66478 0.00000 -150.71228 0.00000 DYNA PRESS> 0.00000 -221.63479 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 -993.50170 246.75293 -1240.25463 298.84891 DYNA PROP> 20.47391 -991.14271 253.41958 2.35899 -413.30443 DYNA INTERN> 69.15567 119.08723 0.00000 39.09896 40.96831 DYNA EXTERN> -192.88646 -1170.06694 0.00000 -145.61140 0.00000 DYNA PRESS> 0.00000 275.53629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.50170 246.75293 -1240.25463 298.84891 DYNA PROP> 20.47391 -990.77634 253.41958 2.72536 -413.30443 DYNA INTERN> 69.15567 119.08723 0.00000 39.09896 40.96831 DYNA EXTERN> -192.88646 -1170.06694 0.00000 -145.61140 0.00000 DYNA PRESS> 0.00000 275.53629 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 -993.97231 246.75870 -1240.73101 298.85591 DYNA PROP> 20.92220 -991.29035 253.37554 2.68196 244.69606 DYNA INTERN> 82.42462 109.99312 0.00000 42.96394 29.16738 DYNA EXTERN> -179.11171 -1178.34499 0.00000 -147.82338 0.00000 DYNA PRESS> 0.00000 -163.13071 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 -993.43483 230.80156 -1224.23639 279.52979 DYNA PROP> 21.15847 -991.32450 237.71070 2.11032 403.50793 DYNA INTERN> 77.44720 123.16151 0.00000 46.32709 34.95047 DYNA EXTERN> -185.93953 -1171.63120 0.00000 -148.55193 0.00000 DYNA PRESS> 0.00000 -269.00529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.43483 230.80156 -1224.23639 279.52979 DYNA PROP> 21.15847 -992.07025 237.71070 1.36458 403.50793 DYNA INTERN> 77.44720 123.16151 0.00000 46.32709 34.95047 DYNA EXTERN> -185.93953 -1171.63120 0.00000 -148.55193 0.00000 DYNA PRESS> 0.00000 -269.00529 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 -993.80217 250.12087 -1243.92305 302.92792 DYNA PROP> 20.48565 -991.29361 256.62372 2.50857 205.95718 DYNA INTERN> 73.55837 109.41141 0.00000 42.35566 44.80900 DYNA EXTERN> -183.16891 -1183.65843 0.00000 -147.23014 0.00000 DYNA PRESS> 0.00000 -137.30479 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 -993.95751 251.28118 -1245.23868 304.33319 DYNA PROP> 20.21163 -991.33138 257.59370 2.62613 85.61382 DYNA INTERN> 76.21751 114.84927 0.00000 40.36896 38.18695 DYNA EXTERN> -175.90914 -1191.78307 0.00000 -147.16917 0.00000 DYNA PRESS> 0.00000 -57.07588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.95751 251.28118 -1245.23868 304.33319 DYNA PROP> 20.21163 -994.26899 257.59370 -0.31148 85.61382 DYNA INTERN> 76.21751 114.84927 0.00000 40.36896 38.18695 DYNA EXTERN> -175.90914 -1191.78307 0.00000 -147.16917 0.00000 DYNA PRESS> 0.00000 -57.07588 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 -993.70706 239.65428 -1233.36134 290.25155 DYNA PROP> 21.09446 -991.41500 246.43561 2.29206 395.04428 DYNA INTERN> 79.93596 116.64976 0.00000 42.20225 36.97104 DYNA EXTERN> -175.75613 -1182.09714 0.00000 -151.26709 0.00000 DYNA PRESS> 0.00000 -263.36285 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 -993.83525 247.85894 -1241.69418 300.18842 DYNA PROP> 21.06881 -991.58211 254.67328 2.25314 46.93914 DYNA INTERN> 71.06937 113.89860 0.00000 46.13636 29.62342 DYNA EXTERN> -174.29303 -1173.09322 0.00000 -155.03568 0.00000 DYNA PRESS> 0.00000 -31.29276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174800 349.60000 -993.83525 247.85894 -1241.69418 300.18842 DYNA PROP> 21.06881 -991.56923 254.67328 2.26602 46.93914 DYNA INTERN> 71.06937 113.89860 0.00000 46.13636 29.62342 DYNA EXTERN> -174.29303 -1173.09322 0.00000 -155.03568 0.00000 DYNA PRESS> 0.00000 -31.29276 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 -994.25523 252.39508 -1246.65031 305.68226 DYNA PROP> 19.94681 -991.53549 258.62995 2.71974 325.19877 DYNA INTERN> 70.73696 121.18315 0.00000 38.67915 32.59382 DYNA EXTERN> -180.75103 -1172.81535 0.00000 -156.27701 0.00000 DYNA PRESS> 0.00000 -216.79918 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 -993.43877 232.51399 -1225.95276 281.60376 DYNA PROP> 21.59751 -991.52185 239.55179 1.91692 -344.88996 DYNA INTERN> 82.45760 122.41789 0.00000 40.05243 33.51452 DYNA EXTERN> -167.45681 -1182.71936 0.00000 -154.21903 0.00000 DYNA PRESS> 0.00000 229.92664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.64612 244.24812 -1237.89424 295.81527 AVER PROP> 20.91177 -991.39576 251.00011 2.25036 247.17162 AVER INTERN> 77.54652 114.59757 0.00000 42.19708 36.47484 AVER EXTERN> -179.57271 -1178.74681 0.00000 -150.39073 0.00000 AVER PRESS> 0.00000 -164.78108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 350.00000 0.39715 9.14391 9.34018 11.07443 FLUC PROP> 0.65775 0.13303 8.92702 0.41431 252.02635 FLUC INTERN> 6.18634 6.80576 0.00000 4.40896 4.21630 FLUC EXTERN> 7.62864 8.15932 0.00000 3.41356 0.00000 FLUC PRESS> 0.00000 168.01757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.29446269E-04 -3.29446269E-04 E AT STEP 0 : -991.23087 -991.23087 CORR. COEFFICIENT : -0.71487507 -0.71487507 VELOCITIES HAVE BEEN SCALED - 1.03821 OLD TEMPERATURE - 281.6038 NEW TEMPERATURE - 303.5332 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -2.2532477 VELOCITY : -3.97011214E-14 1.34335400E-14 -1.81384897E-02 ANGULAR MOMENTUM : -253.97344 -344.23448 2.75150263E-10 KINETIC ENERGY : 0.57858218 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -976.24563 249.70714 -1225.95276 302.42683 DYNA PROP> 21.59751 -973.89156 256.74949 2.35407 -342.80619 DYNA INTERN> 82.45760 122.41789 0.00000 40.05243 33.51452 DYNA EXTERN> -167.45681 -1182.71936 0.00000 -154.21903 0.00000 DYNA PRESS> 0.00000 228.53746 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 -976.34551 244.15424 -1220.49975 295.70157 DYNA PROP> 20.98566 -973.93950 250.94020 2.40601 306.43685 DYNA INTERN> 80.49676 122.43114 0.00000 41.06493 44.68233 DYNA EXTERN> -176.63111 -1179.44353 0.00000 -153.10026 0.00000 DYNA PRESS> 0.00000 -204.29124 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 -976.30578 259.68241 -1235.98819 314.50814 DYNA PROP> 21.35079 -973.86124 266.60708 2.44454 384.51104 DYNA INTERN> 80.19888 112.69250 0.00000 40.57163 36.83751 DYNA EXTERN> -173.14233 -1183.70264 0.00000 -149.44374 0.00000 DYNA PRESS> 0.00000 -256.34070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98476 OLD TEMPERATURE - 314.5081 NEW TEMPERATURE - 304.9923 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -2.2334906 VELOCITY : 1.38340790E-14 1.22728007E-16 4.75834240E-03 ANGULAR MOMENTUM : -51.534513 34.611806 -1.78047717E-10 KINETIC ENERGY : 3.98175182E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.21706 251.77113 -1235.98819 304.92659 DYNA PROP> 21.35079 -981.91122 258.69317 2.30584 383.48115 DYNA INTERN> 80.19888 112.69250 0.00000 40.57163 36.83751 DYNA EXTERN> -173.14233 -1183.70264 0.00000 -149.44374 0.00000 DYNA PRESS> 0.00000 -255.65410 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 -983.89564 233.25959 -1217.15523 282.50677 DYNA PROP> 21.69774 -981.85113 240.40527 2.04451 -285.74205 DYNA INTERN> 76.43573 126.57957 0.00000 44.54651 45.00376 DYNA EXTERN> -172.91494 -1190.51756 0.00000 -146.28830 0.00000 DYNA PRESS> 0.00000 190.49470 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 -984.04457 254.29802 -1238.34259 307.98697 DYNA PROP> 20.85978 -981.77574 261.17195 2.26884 353.28347 DYNA INTERN> 76.88830 108.37086 0.00000 42.54293 31.91380 DYNA EXTERN> -178.04044 -1172.98007 0.00000 -147.03798 0.00000 DYNA PRESS> 0.00000 -235.52231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98631 OLD TEMPERATURE - 307.9870 NEW TEMPERATURE - 299.6126 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -2.2001692 VELOCITY : 1.34199035E-14 -1.68119693E-15 8.32186954E-03 ANGULAR MOMENTUM : -34.309236 87.791606 -3.32374319E-11 KINETIC ENERGY : 0.12178803 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.10760 247.23500 -1238.34259 299.43275 DYNA PROP> 20.85978 -988.81617 254.10725 2.29143 352.43834 DYNA INTERN> 76.88830 108.37086 0.00000 42.54293 31.91380 DYNA EXTERN> -178.04044 -1172.98007 0.00000 -147.03798 0.00000 DYNA PRESS> 0.00000 -234.95889 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 -991.18072 242.54181 -1233.72253 293.74872 DYNA PROP> 21.29880 -989.06104 249.60596 2.11968 226.57061 DYNA INTERN> 80.21974 107.17767 0.00000 44.47066 32.93089 DYNA EXTERN> -165.38176 -1182.53613 0.00000 -150.60359 0.00000 DYNA PRESS> 0.00000 -151.04708 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 -990.63226 226.47915 -1217.11141 274.29481 DYNA PROP> 21.80136 -989.03098 234.15374 1.60127 378.76253 DYNA INTERN> 86.18108 118.92668 0.00000 38.02534 34.17800 DYNA EXTERN> -167.35203 -1176.33725 0.00000 -150.73324 0.00000 DYNA PRESS> 0.00000 -252.50835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.63226 226.47915 -1217.11141 274.29481 DYNA PROP> 21.80136 -986.37062 234.15374 4.26164 378.76253 DYNA INTERN> 86.18108 118.92668 0.00000 38.02534 34.17800 DYNA EXTERN> -167.35203 -1176.33725 0.00000 -150.73324 0.00000 DYNA PRESS> 0.00000 -252.50835 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 -991.89255 243.84272 -1235.73527 295.32428 DYNA PROP> 20.53941 -988.89748 250.40643 2.99507 465.46616 DYNA INTERN> 77.40618 121.87219 0.00000 40.64964 36.41802 DYNA EXTERN> -188.93951 -1175.36796 0.00000 -147.77382 0.00000 DYNA PRESS> 0.00000 -310.31077 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 -991.49006 241.85124 -1233.34130 292.91235 DYNA PROP> 21.50150 -989.00666 248.88158 2.48340 -520.99180 DYNA INTERN> 74.27872 116.03856 0.00000 39.98603 34.77748 DYNA EXTERN> -166.73448 -1184.62212 0.00000 -147.06548 0.00000 DYNA PRESS> 0.00000 347.32787 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> 175800 351.60000 -991.49006 241.85124 -1233.34130 292.91235 DYNA PROP> 21.50150 -992.44098 248.88158 -0.95092 -520.99180 DYNA INTERN> 74.27872 116.03856 0.00000 39.98603 34.77748 DYNA EXTERN> -166.73448 -1184.62212 0.00000 -147.06548 0.00000 DYNA PRESS> 0.00000 347.32787 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 -990.95891 230.37026 -1221.32917 279.00743 DYNA PROP> 22.11662 -989.06808 238.26161 1.89083 528.99376 DYNA INTERN> 85.34211 127.28816 0.00000 36.35594 37.22049 DYNA EXTERN> -180.22687 -1177.19915 0.00000 -150.10985 0.00000 DYNA PRESS> 0.00000 -352.66251 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 -991.89480 235.40970 -1227.30450 285.11083 DYNA PROP> 20.96754 -988.94944 242.37562 2.94535 100.76318 DYNA INTERN> 75.94143 124.56086 0.00000 41.18230 33.52973 DYNA EXTERN> -178.96413 -1175.28939 0.00000 -148.26530 0.00000 DYNA PRESS> 0.00000 -67.17545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.91215 247.33687 -1234.24902 299.55614 AVER PROP> 21.22252 -984.57349 254.35252 2.33865 257.32747 AVER INTERN> 79.10076 114.29600 0.00000 41.97045 36.56705 AVER EXTERN> -177.68199 -1178.94600 0.00000 -149.55529 0.00000 AVER PRESS> 0.00000 -171.55165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 352.00000 6.01961 9.16991 9.43453 11.10592 FLUC PROP> 0.66308 5.99343 8.90994 0.44364 288.36848 FLUC INTERN> 6.39173 7.73100 0.00000 4.18667 4.39760 FLUC EXTERN> 8.00498 7.77336 0.00000 2.45410 0.00000 FLUC PRESS> 0.00000 192.24565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.78891986E-02 -1.78891986E-02 E AT STEP 0 : -975.61995 -975.61995 CORR. COEFFICIENT : -0.86163800 -0.86163800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.89480 235.40970 -1227.30450 285.11083 DYNA PROP> 20.96754 -988.87830 242.37562 3.01650 100.76318 DYNA INTERN> 75.94143 124.56086 0.00000 41.18230 33.52973 DYNA EXTERN> -178.96413 -1175.28939 0.00000 -148.26530 0.00000 DYNA PRESS> 0.00000 -67.17545 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 -991.63960 246.33834 -1237.97793 298.34679 DYNA PROP> 21.55961 -989.02186 253.37402 2.61774 258.82508 DYNA INTERN> 86.09166 104.44774 0.00000 38.83940 35.24998 DYNA EXTERN> -186.41200 -1169.68183 0.00000 -146.51290 0.00000 DYNA PRESS> 0.00000 -172.55005 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 -991.19963 248.65198 -1239.85161 301.14890 DYNA PROP> 21.22617 -989.09538 255.89125 2.10425 430.39792 DYNA INTERN> 85.20069 112.15509 0.00000 33.26954 35.34387 DYNA EXTERN> -183.68786 -1172.36259 0.00000 -149.77037 0.00000 DYNA PRESS> 0.00000 -286.93195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.19963 248.65198 -1239.85161 301.14890 DYNA PROP> 21.22617 -990.08624 255.89125 1.11339 430.39792 DYNA INTERN> 85.20069 112.15509 0.00000 33.26954 35.34387 DYNA EXTERN> -183.68786 -1172.36259 0.00000 -149.77037 0.00000 DYNA PRESS> 0.00000 -286.93195 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 -991.61092 249.43050 -1241.04142 302.09179 DYNA PROP> 21.23341 -989.18424 256.36448 2.42667 498.31208 DYNA INTERN> 79.10659 115.08179 0.00000 33.92763 39.33674 DYNA EXTERN> -179.62705 -1176.82651 0.00000 -152.04060 0.00000 DYNA PRESS> 0.00000 -332.20805 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 -991.27521 241.06959 -1232.34481 291.96567 DYNA PROP> 21.66637 -989.20117 248.46565 2.07404 10.90078 DYNA INTERN> 72.39800 126.30646 0.00000 42.90031 33.16674 DYNA EXTERN> -172.98301 -1180.57253 0.00000 -153.56078 0.00000 DYNA PRESS> 0.00000 -7.26719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.27521 241.06959 -1232.34481 291.96567 DYNA PROP> 21.66637 -988.93102 248.46565 2.34419 10.90078 DYNA INTERN> 72.39800 126.30646 0.00000 42.90031 33.16674 DYNA EXTERN> -172.98301 -1180.57253 0.00000 -153.56078 0.00000 DYNA PRESS> 0.00000 -7.26719 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 -991.28824 237.58610 -1228.87433 287.74672 DYNA PROP> 21.66049 -989.15029 245.01920 2.13794 785.04075 DYNA INTERN> 90.35883 114.60927 0.00000 45.77907 29.27808 DYNA EXTERN> -178.74693 -1173.21674 0.00000 -156.93591 0.00000 DYNA PRESS> 0.00000 -523.36050 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 -991.90949 248.83138 -1240.74087 301.36618 DYNA PROP> 20.58012 -989.03679 255.58604 2.87270 41.98376 DYNA INTERN> 69.84364 115.10244 0.00000 41.86123 34.01987 DYNA EXTERN> -173.50524 -1177.39980 0.00000 -150.66300 0.00000 DYNA PRESS> 0.00000 -27.98917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.90949 248.83138 -1240.74087 301.36618 DYNA PROP> 20.58012 -991.79247 255.58604 0.11701 41.98376 DYNA INTERN> 69.84364 115.10244 0.00000 41.86123 34.01987 DYNA EXTERN> -173.50524 -1177.39980 0.00000 -150.66300 0.00000 DYNA PRESS> 0.00000 -27.98917 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 -991.14598 247.96019 -1239.10618 300.31106 DYNA PROP> 20.73395 -989.00730 255.16591 2.13868 -24.40732 DYNA INTERN> 72.99888 124.14528 0.00000 30.47062 39.84346 DYNA EXTERN> -175.16215 -1186.33770 0.00000 -145.06456 0.00000 DYNA PRESS> 0.00000 16.27155 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 -991.84457 246.73790 -1238.58247 298.83071 DYNA PROP> 20.85546 -988.92499 253.38962 2.91957 381.75534 DYNA INTERN> 79.26806 116.80371 0.00000 41.38524 35.36335 DYNA EXTERN> -169.43472 -1195.81913 0.00000 -146.14897 0.00000 DYNA PRESS> 0.00000 -254.50356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.84457 246.73790 -1238.58247 298.83071 DYNA PROP> 20.85546 -990.48415 253.38962 1.36042 381.75534 DYNA INTERN> 79.26806 116.80371 0.00000 41.38524 35.36335 DYNA EXTERN> -169.43472 -1195.81913 0.00000 -146.14897 0.00000 DYNA PRESS> 0.00000 -254.50356 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 -991.82051 252.69056 -1244.51107 306.04013 DYNA PROP> 20.65691 -989.07633 259.50715 2.74418 215.57637 DYNA INTERN> 68.48568 111.50202 0.00000 46.46363 28.21432 DYNA EXTERN> -173.50521 -1176.06521 0.00000 -149.60629 0.00000 DYNA PRESS> 0.00000 -143.71758 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 -991.72407 256.15698 -1247.88105 310.23840 DYNA PROP> 21.38363 -989.13817 263.15393 2.58590 -174.99387 DYNA INTERN> 80.49792 109.39255 0.00000 31.79700 31.02480 DYNA EXTERN> -175.80117 -1174.12092 0.00000 -150.67123 0.00000 DYNA PRESS> 0.00000 116.66258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.43226 245.76563 -1237.19789 297.65317 AVER PROP> 21.34975 -989.06294 252.87363 2.36932 250.96925 AVER INTERN> 79.62834 112.31447 0.00000 39.76256 35.41962 AVER EXTERN> -175.06740 -1179.37411 0.00000 -149.88137 0.00000 AVER PRESS> 0.00000 -167.31283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 354.00000 0.37601 8.40910 8.64961 10.18448 FLUC PROP> 0.61913 0.08619 8.17193 0.40087 252.05728 FLUC INTERN> 5.99474 7.00241 0.00000 5.04291 3.63033 FLUC EXTERN> 6.95770 6.96156 0.00000 3.19750 0.00000 FLUC PRESS> 0.00000 168.03819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.59015238E-05 -1.59015238E-05 E AT STEP 0 : -989.05499 -989.05499 CORR. COEFFICIENT : -5.32571265E-02 -5.32571265E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.72407 256.15698 -1247.88105 310.23840 DYNA PROP> 21.38363 -988.54515 263.15393 3.17892 -174.99387 DYNA INTERN> 80.49792 109.39255 0.00000 31.79700 31.02480 DYNA EXTERN> -175.80117 -1174.12092 0.00000 -150.67123 0.00000 DYNA PRESS> 0.00000 116.66258 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 -991.65998 253.54615 -1245.20613 307.07636 DYNA PROP> 20.70418 -989.04303 260.44276 2.61695 -113.54724 DYNA INTERN> 76.79726 114.74527 0.00000 34.97975 32.16957 DYNA EXTERN> -172.82966 -1181.81730 0.00000 -149.25103 0.00000 DYNA PRESS> 0.00000 75.69816 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 -991.18297 249.22329 -1240.40626 301.84083 DYNA PROP> 21.35036 -989.09871 256.46316 2.08426 380.63602 DYNA INTERN> 76.19071 123.90579 0.00000 38.00385 35.12620 DYNA EXTERN> -176.76776 -1188.06294 0.00000 -148.80211 0.00000 DYNA PRESS> 0.00000 -253.75734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.18297 249.22329 -1240.40626 301.84083 DYNA PROP> 21.35036 -988.32624 256.46316 2.85672 380.63602 DYNA INTERN> 76.19071 123.90579 0.00000 38.00385 35.12620 DYNA EXTERN> -176.76776 -1188.06294 0.00000 -148.80211 0.00000 DYNA PRESS> 0.00000 -253.75734 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 -991.55766 254.10562 -1245.66328 307.75395 DYNA PROP> 21.42726 -989.08091 261.07802 2.47675 111.57482 DYNA INTERN> 75.24107 110.79437 0.00000 41.50790 28.36324 DYNA EXTERN> -170.68862 -1180.90412 0.00000 -149.97713 0.00000 DYNA PRESS> 0.00000 -74.38322 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 -991.33105 246.90869 -1238.23974 299.03756 DYNA PROP> 21.54633 -989.08885 254.07778 2.24220 -222.96424 DYNA INTERN> 79.07915 109.45859 0.00000 34.19700 36.83113 DYNA EXTERN> -166.98021 -1182.11964 0.00000 -148.70576 0.00000 DYNA PRESS> 0.00000 148.64282 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> 177400 354.80000 -991.33105 246.90869 -1238.23974 299.03756 DYNA PROP> 21.54633 -989.79704 254.07778 1.53402 -222.96424 DYNA INTERN> 79.07915 109.45859 0.00000 34.19700 36.83113 DYNA EXTERN> -166.98021 -1182.11964 0.00000 -148.70576 0.00000 DYNA PRESS> 0.00000 148.64282 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 -991.42878 247.42748 -1238.85627 299.66588 DYNA PROP> 21.69902 -989.11039 254.70696 2.31840 155.79089 DYNA INTERN> 75.46579 106.44990 0.00000 35.20579 33.13551 DYNA EXTERN> -168.13395 -1172.89612 0.00000 -148.08320 0.00000 DYNA PRESS> 0.00000 -103.86059 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 -992.06057 253.02046 -1245.08103 306.43968 DYNA PROP> 20.76720 -989.07067 259.57083 2.98989 776.03472 DYNA INTERN> 79.63944 108.17300 0.00000 39.94557 31.01063 DYNA EXTERN> -182.52762 -1172.81627 0.00000 -148.50578 0.00000 DYNA PRESS> 0.00000 -517.35648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.06057 253.02046 -1245.08103 306.43968 DYNA PROP> 20.76720 -989.45075 259.57083 2.60982 776.03472 DYNA INTERN> 79.63944 108.17300 0.00000 39.94557 31.01063 DYNA EXTERN> -182.52762 -1172.81627 0.00000 -148.50578 0.00000 DYNA PRESS> 0.00000 -517.35648 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 -991.77782 250.67074 -1242.44856 303.59387 DYNA PROP> 21.41651 -989.15569 257.48084 2.62214 357.94850 DYNA INTERN> 76.12060 102.59267 0.00000 36.73080 44.50599 DYNA EXTERN> -171.68587 -1182.17873 0.00000 -148.53403 0.00000 DYNA PRESS> 0.00000 -238.63234 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 -991.42841 244.84185 -1236.27025 296.53435 DYNA PROP> 20.92769 -989.14146 251.96509 2.28694 416.00768 DYNA INTERN> 77.34456 112.48654 0.00000 45.88054 37.02241 DYNA EXTERN> -183.26638 -1176.40869 0.00000 -149.32924 0.00000 DYNA PRESS> 0.00000 -277.33845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.42841 244.84185 -1236.27025 296.53435 DYNA PROP> 20.92769 -989.06180 251.96509 2.36661 416.00768 DYNA INTERN> 77.34456 112.48654 0.00000 45.88054 37.02241 DYNA EXTERN> -183.26638 -1176.40869 0.00000 -149.32924 0.00000 DYNA PRESS> 0.00000 -277.33845 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 -991.75964 241.48351 -1233.24316 292.46698 DYNA PROP> 21.49266 -989.10092 248.31646 2.65872 354.16582 DYNA INTERN> 85.48159 107.79629 0.00000 39.90364 39.19664 DYNA EXTERN> -168.07866 -1191.21099 0.00000 -146.33167 0.00000 DYNA PRESS> 0.00000 -236.11054 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 -991.78748 256.21472 -1248.00220 310.30833 DYNA PROP> 20.85214 -988.99209 262.76639 2.79539 202.51549 DYNA INTERN> 76.59424 112.83838 0.00000 38.45863 34.24997 DYNA EXTERN> -178.06589 -1186.05651 0.00000 -146.02102 0.00000 DYNA PRESS> 0.00000 -135.01033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.48339 245.16726 -1236.65065 296.92847 AVER PROP> 21.42547 -989.11748 252.26521 2.36592 255.44885 AVER INTERN> 80.84356 113.89300 0.00000 37.51669 34.71715 AVER EXTERN> -174.43076 -1180.35327 0.00000 -148.83703 0.00000 AVER PRESS> 0.00000 -170.29923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 356.00000 0.35061 8.70314 8.91546 10.54060 FLUC PROP> 0.55348 0.06140 8.49146 0.37592 251.36214 FLUC INTERN> 6.02896 6.62214 0.00000 4.41479 3.80765 FLUC EXTERN> 6.36770 6.95028 0.00000 1.37224 0.00000 FLUC PRESS> 0.00000 167.57476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.53908813E-05 -3.53908813E-05 E AT STEP 0 : -989.09977 -989.09977 CORR. COEFFICIENT : -0.16638672 -0.16638672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.78748 256.21472 -1248.00220 310.30833 DYNA PROP> 20.85214 -989.46823 262.76639 2.31925 202.51549 DYNA INTERN> 76.59424 112.83838 0.00000 38.45863 34.24997 DYNA EXTERN> -178.06589 -1186.05651 0.00000 -146.02102 0.00000 DYNA PRESS> 0.00000 -135.01033 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 -991.77791 255.10526 -1246.88317 308.96464 DYNA PROP> 19.81751 -989.02982 261.61345 2.74809 173.58040 DYNA INTERN> 68.41295 104.73315 0.00000 40.71648 46.69798 DYNA EXTERN> -167.73618 -1194.21539 0.00000 -145.49215 0.00000 DYNA PRESS> 0.00000 -115.72027 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 -991.36130 239.50165 -1230.86296 290.06670 DYNA PROP> 21.40178 -989.15835 246.56775 2.20295 153.04066 DYNA INTERN> 82.02446 113.20196 0.00000 36.22379 44.83588 DYNA EXTERN> -172.63411 -1187.18215 0.00000 -147.33279 0.00000 DYNA PRESS> 0.00000 -102.02710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.36130 239.50165 -1230.86296 290.06670 DYNA PROP> 21.40178 -988.91656 246.56775 2.44475 153.04066 DYNA INTERN> 82.02446 113.20196 0.00000 36.22379 44.83588 DYNA EXTERN> -172.63411 -1187.18215 0.00000 -147.33279 0.00000 DYNA PRESS> 0.00000 -102.02710 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 -992.04390 256.74930 -1248.79321 310.95578 DYNA PROP> 20.59705 -989.17840 263.26647 2.86550 779.32456 DYNA INTERN> 84.69526 104.92844 0.00000 35.71776 33.29315 DYNA EXTERN> -182.85145 -1172.40935 0.00000 -152.16702 0.00000 DYNA PRESS> 0.00000 -519.54970 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 -992.15162 244.31362 -1236.46523 295.89459 DYNA PROP> 20.38101 -989.07081 250.59946 3.08080 233.38130 DYNA INTERN> 69.12057 107.61286 0.00000 41.98282 44.88700 DYNA EXTERN> -171.29405 -1177.84539 0.00000 -150.92904 0.00000 DYNA PRESS> 0.00000 -155.58753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.15162 244.31362 -1236.46523 295.89459 DYNA PROP> 20.38101 -990.80446 250.59946 1.34716 233.38130 DYNA INTERN> 69.12057 107.61286 0.00000 41.98282 44.88700 DYNA EXTERN> -171.29405 -1177.84539 0.00000 -150.92904 0.00000 DYNA PRESS> 0.00000 -155.58753 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 -991.40910 242.93669 -1234.34579 294.22696 DYNA PROP> 21.26140 -989.19957 249.88444 2.20953 419.55279 DYNA INTERN> 84.61995 109.80218 0.00000 40.90732 32.89106 DYNA EXTERN> -180.05710 -1170.75275 0.00000 -151.75644 0.00000 DYNA PRESS> 0.00000 -279.70186 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 -991.11177 242.58872 -1233.70049 293.80553 DYNA PROP> 21.65644 -989.15818 249.73366 1.95359 307.28607 DYNA INTERN> 78.44210 105.34437 0.00000 43.63385 44.48905 DYNA EXTERN> -181.27721 -1171.21250 0.00000 -153.12014 0.00000 DYNA PRESS> 0.00000 -204.85738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.11177 242.58872 -1233.70049 293.80553 DYNA PROP> 21.65644 -990.82185 249.73366 0.28992 307.28607 DYNA INTERN> 78.44210 105.34437 0.00000 43.63385 44.48905 DYNA EXTERN> -181.27721 -1171.21250 0.00000 -153.12014 0.00000 DYNA PRESS> 0.00000 -204.85738 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 -991.74476 268.68282 -1260.42757 325.40877 DYNA PROP> 20.49640 -989.07382 275.01794 2.67094 517.86460 DYNA INTERN> 78.00824 96.75401 0.00000 35.58983 34.89705 DYNA EXTERN> -173.30161 -1181.70310 0.00000 -150.67199 0.00000 DYNA PRESS> 0.00000 -345.24306 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 -990.96465 248.12562 -1239.09027 300.51141 DYNA PROP> 21.59695 -989.01307 255.20860 1.95158 -129.43131 DYNA INTERN> 80.99155 114.91712 0.00000 36.21089 35.35876 DYNA EXTERN> -169.27826 -1189.33430 0.00000 -147.95603 0.00000 DYNA PRESS> 0.00000 86.28754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.96465 248.12562 -1239.09027 300.51141 DYNA PROP> 21.59695 -988.79511 255.20860 2.16955 -129.43131 DYNA INTERN> 80.99155 114.91712 0.00000 36.21089 35.35876 DYNA EXTERN> -169.27826 -1189.33430 0.00000 -147.95603 0.00000 DYNA PRESS> 0.00000 86.28754 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 -990.76241 240.58520 -1231.34761 291.37901 DYNA PROP> 21.63488 -988.91711 247.75747 1.84530 161.90179 DYNA INTERN> 83.53613 114.52495 0.00000 35.40764 39.07126 DYNA EXTERN> -188.87647 -1164.33237 0.00000 -150.67875 0.00000 DYNA PRESS> 0.00000 -107.93453 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 -991.65621 252.15828 -1243.81449 305.39548 DYNA PROP> 20.14299 -988.80534 258.30343 2.85086 284.70697 DYNA INTERN> 80.17330 109.00933 0.00000 36.06502 38.81182 DYNA EXTERN> -176.75559 -1185.77645 0.00000 -145.34193 0.00000 DYNA PRESS> 0.00000 -189.80465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.35785 245.67163 -1237.02949 297.53932 AVER PROP> 21.07155 -989.07306 252.52526 2.28479 257.36055 AVER INTERN> 78.34682 112.40425 0.00000 37.83270 37.97686 AVER EXTERN> -176.68964 -1177.49931 0.00000 -149.40118 0.00000 AVER PRESS> 0.00000 -171.57370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 358.00000 0.35113 8.20266 8.40269 9.93446 FLUC PROP> 0.58353 0.10921 8.00606 0.35786 249.57684 FLUC INTERN> 5.98873 6.46849 0.00000 3.74515 4.24087 FLUC EXTERN> 7.21616 6.76876 0.00000 2.44588 0.00000 FLUC PRESS> 0.00000 166.38456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.87379449E-04 1.87379449E-04 E AT STEP 0 : -989.16684 -989.16684 CORR. COEFFICIENT : 0.49530278 0.49530278 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.65621 252.15828 -1243.81449 305.39548 DYNA PROP> 20.14299 -988.99440 258.30343 2.66180 284.70697 DYNA INTERN> 80.17330 109.00933 0.00000 36.06502 38.81182 DYNA EXTERN> -176.75559 -1185.77645 0.00000 -145.34193 0.00000 DYNA PRESS> 0.00000 -189.80465 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 -991.56157 245.37073 -1236.93229 297.17489 DYNA PROP> 20.47950 -988.85254 251.71713 2.70903 592.65522 DYNA INTERN> 79.43516 108.86184 0.00000 44.54935 37.22857 DYNA EXTERN> -177.88968 -1184.47296 0.00000 -144.64457 0.00000 DYNA PRESS> 0.00000 -395.10348 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 -990.88287 244.79477 -1235.67764 296.47733 DYNA PROP> 22.03205 -988.96195 252.03756 1.92093 156.75713 DYNA INTERN> 80.46563 108.30707 0.00000 41.04134 37.92744 DYNA EXTERN> -169.75550 -1186.71419 0.00000 -146.94943 0.00000 DYNA PRESS> 0.00000 -104.50475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99199 OLD TEMPERATURE - 296.4773 NEW TEMPERATURE - 291.7449 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9024662 VELOCITY : 2.15582098E-15 -8.86160605E-15 2.64873576E-03 ANGULAR MOMENTUM : 49.531252 374.03424 1.03209355E-09 KINETIC ENERGY : 1.23378668E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.11143 240.56621 -1235.67764 291.35602 DYNA PROP> 22.03205 -992.69896 247.80814 2.41247 156.29674 DYNA INTERN> 80.46563 108.30707 0.00000 41.04134 37.92744 DYNA EXTERN> -169.75550 -1186.71419 0.00000 -146.94943 0.00000 DYNA PRESS> 0.00000 -104.19783 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 -996.54729 273.29578 -1269.84307 330.99565 DYNA PROP> 19.50911 -993.16276 279.16888 3.38453 239.41264 DYNA INTERN> 65.38623 99.76768 0.00000 42.11385 36.16103 DYNA EXTERN> -186.56194 -1176.03113 0.00000 -150.67877 0.00000 DYNA PRESS> 0.00000 -159.60843 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 -995.67535 252.21001 -1247.88536 305.45812 DYNA PROP> 20.60081 -993.24964 258.82359 2.42571 575.68954 DYNA INTERN> 79.09323 109.97579 0.00000 34.37285 39.21972 DYNA EXTERN> -178.79716 -1180.06480 0.00000 -151.68500 0.00000 DYNA PRESS> 0.00000 -383.79303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179400 358.80000 -995.67535 252.21001 -1247.88536 305.45812 DYNA PROP> 20.60081 -991.68279 258.82359 3.99256 575.68954 DYNA INTERN> 79.09323 109.97579 0.00000 34.37285 39.21972 DYNA EXTERN> -178.79716 -1180.06480 0.00000 -151.68500 0.00000 DYNA PRESS> 0.00000 -383.79303 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 -995.99205 246.68949 -1242.68154 298.77207 DYNA PROP> 20.91657 -993.19099 253.06614 2.80107 533.31421 DYNA INTERN> 81.63567 110.81963 0.00000 37.58789 30.39670 DYNA EXTERN> -170.62465 -1181.65620 0.00000 -150.84058 0.00000 DYNA PRESS> 0.00000 -355.54281 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 -995.54087 243.91841 -1239.45929 295.41595 DYNA PROP> 20.48723 -993.11519 250.50374 2.42569 77.95361 DYNA INTERN> 77.48319 109.63274 0.00000 39.23324 34.80120 DYNA EXTERN> -166.96904 -1182.82770 0.00000 -150.81292 0.00000 DYNA PRESS> 0.00000 -51.96907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54087 243.91841 -1239.45929 295.41595 DYNA PROP> 20.48723 -994.49271 250.50374 1.04817 77.95361 DYNA INTERN> 77.48319 109.63274 0.00000 39.23324 34.80120 DYNA EXTERN> -166.96904 -1182.82770 0.00000 -150.81292 0.00000 DYNA PRESS> 0.00000 -51.96907 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 -995.21419 247.80501 -1243.01920 300.12311 DYNA PROP> 21.45389 -993.12711 254.70350 2.08708 86.20823 DYNA INTERN> 70.68915 120.91173 0.00000 33.73814 38.49910 DYNA EXTERN> -172.76438 -1183.57900 0.00000 -150.51394 0.00000 DYNA PRESS> 0.00000 -57.47215 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 -995.65269 246.73089 -1242.38358 298.82222 DYNA PROP> 20.85851 -993.08394 253.46124 2.56875 455.57227 DYNA INTERN> 88.98819 106.27852 0.00000 37.52316 32.20582 DYNA EXTERN> -169.63143 -1187.55629 0.00000 -150.19156 0.00000 DYNA PRESS> 0.00000 -303.71484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.65269 246.73089 -1242.38358 298.82222 DYNA PROP> 20.85851 -993.62714 253.46124 2.02555 455.57227 DYNA INTERN> 88.98819 106.27852 0.00000 37.52316 32.20582 DYNA EXTERN> -169.63143 -1187.55629 0.00000 -150.19156 0.00000 DYNA PRESS> 0.00000 -303.71484 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 -995.21432 229.68015 -1224.89447 278.17162 DYNA PROP> 21.37090 -993.10697 236.64055 2.10735 5.65862 DYNA INTERN> 88.35100 102.10875 0.00000 44.92540 39.85656 DYNA EXTERN> -162.99998 -1189.39421 0.00000 -147.74198 0.00000 DYNA PRESS> 0.00000 -3.77242 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 -996.32135 248.72870 -1245.05005 301.24181 DYNA PROP> 19.64434 -993.04973 254.74364 3.27163 361.86457 DYNA INTERN> 71.91427 108.36694 0.00000 36.07594 39.04899 DYNA EXTERN> -166.23902 -1188.23643 0.00000 -145.98074 0.00000 DYNA PRESS> 0.00000 -241.24305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.58510 245.24506 -1239.83016 297.02269 AVER PROP> 20.98415 -992.31888 252.04326 2.26622 243.85907 AVER INTERN> 79.37563 111.17675 0.00000 38.92465 36.19251 AVER EXTERN> -176.02059 -1180.32508 0.00000 -149.15404 0.00000 AVER PRESS> 0.00000 -162.57271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 360.00000 1.76812 8.48074 8.44129 10.27124 FLUC PROP> 0.65992 1.71636 8.25111 0.40416 263.49644 FLUC INTERN> 6.47326 6.79926 0.00000 3.86730 4.49223 FLUC EXTERN> 7.92141 6.66778 0.00000 2.41045 0.00000 FLUC PRESS> 0.00000 175.66429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.02991506E-03 -4.02991506E-03 E AT STEP 0 : -990.30191 -990.30191 CORR. COEFFICIENT : -0.67779150 -0.67779150 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.32135 248.72870 -1245.05005 301.24181 DYNA PROP> 19.64434 -993.81773 254.74364 2.50362 361.86457 DYNA INTERN> 71.91427 108.36694 0.00000 36.07594 39.04899 DYNA EXTERN> -166.23902 -1188.23643 0.00000 -145.98074 0.00000 DYNA PRESS> 0.00000 -241.24305 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 -995.87825 259.99928 -1255.87754 314.89192 DYNA PROP> 20.78357 -993.30347 266.39869 2.57478 396.23134 DYNA INTERN> 77.16099 95.34571 0.00000 34.97765 37.25715 DYNA EXTERN> -174.21478 -1178.06112 0.00000 -148.34314 0.00000 DYNA PRESS> 0.00000 -264.15423 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 -994.85540 250.26028 -1245.11568 303.09676 DYNA PROP> 22.25807 -993.30228 257.73437 1.55312 538.71938 DYNA INTERN> 85.77582 102.73366 0.00000 40.38070 25.94440 DYNA EXTERN> -176.94126 -1174.71420 0.00000 -148.29481 0.00000 DYNA PRESS> 0.00000 -359.14626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.85540 250.26028 -1245.11568 303.09676 DYNA PROP> 22.25807 -990.50416 257.73437 4.35124 538.71938 DYNA INTERN> 85.77582 102.73366 0.00000 40.38070 25.94440 DYNA EXTERN> -176.94126 -1174.71420 0.00000 -148.29481 0.00000 DYNA PRESS> 0.00000 -359.14626 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 -996.22214 246.91254 -1243.13468 299.04222 DYNA PROP> 19.84846 -993.21792 253.14456 3.00422 45.91841 DYNA INTERN> 67.58687 108.81916 0.00000 30.79906 34.15431 DYNA EXTERN> -158.94442 -1176.71300 0.00000 -148.83666 0.00000 DYNA PRESS> 0.00000 -30.61227 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 -995.29607 245.06303 -1240.35909 296.80223 DYNA PROP> 21.45520 -993.24843 252.09992 2.04764 -84.71343 DYNA INTERN> 84.58286 104.03063 0.00000 38.29831 34.73268 DYNA EXTERN> -167.64007 -1185.43254 0.00000 -148.93098 0.00000 DYNA PRESS> 0.00000 56.47562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.29607 245.06303 -1240.35909 296.80223 DYNA PROP> 21.45520 -993.16262 252.09992 2.13345 -84.71343 DYNA INTERN> 84.58286 104.03063 0.00000 38.29831 34.73268 DYNA EXTERN> -167.64007 -1185.43254 0.00000 -148.93098 0.00000 DYNA PRESS> 0.00000 56.47562 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 -994.85196 230.35088 -1225.20284 278.98396 DYNA PROP> 22.43838 -993.27609 237.92630 1.57587 265.93301 DYNA INTERN> 84.58124 113.17371 0.00000 31.48322 38.48270 DYNA EXTERN> -173.33025 -1167.86405 0.00000 -151.72942 0.00000 DYNA PRESS> 0.00000 -177.28867 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 -995.54965 250.86352 -1246.41317 303.82736 DYNA PROP> 21.45746 -993.20608 257.84945 2.34357 489.72951 DYNA INTERN> 84.58334 106.15492 0.00000 28.96023 28.22154 DYNA EXTERN> -162.74881 -1183.00234 0.00000 -148.58206 0.00000 DYNA PRESS> 0.00000 -326.48634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54965 250.86352 -1246.41317 303.82736 DYNA PROP> 21.45746 -994.44553 257.84945 1.10411 489.72951 DYNA INTERN> 84.58334 106.15492 0.00000 28.96023 28.22154 DYNA EXTERN> -162.74881 -1183.00234 0.00000 -148.58206 0.00000 DYNA PRESS> 0.00000 -326.48634 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 -995.02608 226.63142 -1221.65750 274.47922 DYNA PROP> 22.22165 -993.29357 234.01255 1.73251 730.42879 DYNA INTERN> 90.65695 107.77683 0.00000 38.09668 35.90875 DYNA EXTERN> -170.83235 -1171.53875 0.00000 -151.72561 0.00000 DYNA PRESS> 0.00000 -486.95253 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 -995.85655 248.59028 -1244.44683 301.07417 DYNA PROP> 20.27531 -993.22911 255.19014 2.62744 83.83895 DYNA INTERN> 66.85055 103.04922 0.00000 43.86623 42.30827 DYNA EXTERN> -173.88636 -1178.05765 0.00000 -148.57708 0.00000 DYNA PRESS> 0.00000 -55.89263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03418 OLD TEMPERATURE - 301.0742 NEW TEMPERATURE - 322.0062 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9598350 VELOCITY : -7.72396509E-15 2.99927970E-14 2.09931560E-03 ANGULAR MOMENTUM : -158.96656 -41.325031 -2.84166206E-10 KINETIC ENERGY : 7.75029574E-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> 180800 361.60000 -978.65733 265.78950 -1244.44683 321.90459 DYNA PROP> 20.27531 -976.45688 272.39355 2.20045 85.82912 DYNA INTERN> 66.85055 103.04922 0.00000 43.86623 42.30827 DYNA EXTERN> -173.88636 -1178.05765 0.00000 -148.57708 0.00000 DYNA PRESS> 0.00000 -57.21941 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 -977.66204 255.97677 -1233.63880 310.02014 DYNA PROP> 22.62689 -975.77122 263.73782 1.89082 258.59361 DYNA INTERN> 84.23900 121.24855 0.00000 38.76070 33.97539 DYNA EXTERN> -182.89819 -1183.63060 0.00000 -145.33364 0.00000 DYNA PRESS> 0.00000 -172.39574 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 -977.53997 251.58482 -1229.12479 304.70094 DYNA PROP> 22.72161 -975.67386 259.37546 1.86611 -49.62168 DYNA INTERN> 87.23395 112.70797 0.00000 43.94902 45.00925 DYNA EXTERN> -185.13930 -1190.46563 0.00000 -142.42005 0.00000 DYNA PRESS> 0.00000 33.08112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.04869 243.66416 -1235.71285 295.10803 AVER PROP> 21.29128 -989.72710 250.63185 2.32159 253.60715 AVER INTERN> 80.68453 109.01989 0.00000 37.47065 36.55509 AVER EXTERN> -170.06299 -1180.87810 0.00000 -148.50192 0.00000 AVER PRESS> 0.00000 -169.07143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 362.00000 6.98067 9.56648 9.26617 11.58622 FLUC PROP> 0.74951 7.02598 9.40286 0.45773 272.90974 FLUC INTERN> 6.34875 7.19339 0.00000 4.57828 4.35076 FLUC EXTERN> 8.41902 8.22153 0.00000 2.58062 0.00000 FLUC PRESS> 0.00000 181.93983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68580051E-02 1.68580051E-02 E AT STEP 0 : -998.16453 -998.16453 CORR. COEFFICIENT : 0.69264149 0.69264149 VELOCITIES HAVE BEEN SCALED - 0.98224 OLD TEMPERATURE - 304.7009 NEW TEMPERATURE - 293.9713 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9531002 VELOCITY : -2.57616756E-15 3.16251892E-15 1.92907529E-03 ANGULAR MOMENTUM : 53.011143 107.96746 -2.77364244E-10 KINETIC ENERGY : 6.54426933E-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> 181000 362.00000 -986.43240 242.69239 -1229.12479 293.93109 DYNA PROP> 22.72161 -983.83637 250.48140 2.59604 -50.61581 DYNA INTERN> 87.23395 112.70797 0.00000 43.94902 45.00925 DYNA EXTERN> -185.13930 -1190.46563 0.00000 -142.42005 0.00000 DYNA PRESS> 0.00000 33.74387 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 -987.75281 259.36127 -1247.11408 314.11920 DYNA PROP> 20.58914 -984.72319 265.88585 3.02962 454.40319 DYNA INTERN> 78.72067 112.96090 0.00000 46.91528 32.81455 DYNA EXTERN> -181.09592 -1189.40184 0.00000 -148.02772 0.00000 DYNA PRESS> 0.00000 -302.93546 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 -986.41882 240.14240 -1226.56121 290.84272 DYNA PROP> 22.39555 -984.89196 248.04307 1.52686 13.02783 DYNA INTERN> 82.28829 96.02536 0.00000 43.45473 40.87935 DYNA EXTERN> -163.98177 -1174.36057 0.00000 -150.86660 0.00000 DYNA PRESS> 0.00000 -8.68522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99328 OLD TEMPERATURE - 290.8427 NEW TEMPERATURE - 286.9486 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9478985 VELOCITY : -3.27527212E-15 -6.52832188E-15 1.86764242E-03 ANGULAR MOMENTUM : 68.666950 63.173560 -6.55438503E-11 KINETIC ENERGY : 6.13409173E-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> 181200 362.40000 -989.65777 236.90344 -1226.56121 286.91994 DYNA PROP> 22.39555 -987.02178 244.80343 2.63599 12.68387 DYNA INTERN> 82.28829 96.02536 0.00000 43.45473 40.87935 DYNA EXTERN> -163.98177 -1174.36057 0.00000 -150.86660 0.00000 DYNA PRESS> 0.00000 -8.45592 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 -991.00237 238.23306 -1229.23543 288.53028 DYNA PROP> 20.23782 -988.01311 244.70588 2.98925 633.00299 DYNA INTERN> 78.17866 111.89269 0.00000 45.25793 36.40848 DYNA EXTERN> -170.10533 -1178.79215 0.00000 -152.07571 0.00000 DYNA PRESS> 0.00000 -422.00200 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 -990.79781 248.10829 -1238.90610 300.49042 DYNA PROP> 21.40546 -988.24631 255.10804 2.55149 -31.10088 DYNA INTERN> 76.29609 112.14562 0.00000 45.84896 41.15935 DYNA EXTERN> -167.47992 -1195.25837 0.00000 -151.61783 0.00000 DYNA PRESS> 0.00000 20.73392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.79781 248.10829 -1238.90610 300.49042 DYNA PROP> 21.40546 -986.84064 255.10804 3.95717 -31.10088 DYNA INTERN> 76.29609 112.14562 0.00000 45.84896 41.15935 DYNA EXTERN> -167.47992 -1195.25837 0.00000 -151.61783 0.00000 DYNA PRESS> 0.00000 20.73392 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 -990.06534 241.53475 -1231.60009 292.52904 DYNA PROP> 22.55370 -988.27754 249.23781 1.78780 294.12936 DYNA INTERN> 91.14547 105.73952 0.00000 40.87747 42.31091 DYNA EXTERN> -175.53574 -1187.16825 0.00000 -148.96947 0.00000 DYNA PRESS> 0.00000 -196.08624 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 -990.36011 247.16066 -1237.52077 299.34272 DYNA PROP> 22.03429 -988.00034 254.56587 2.35978 95.35003 DYNA INTERN> 83.04255 109.36678 0.00000 41.51699 36.71978 DYNA EXTERN> -173.82477 -1188.11448 0.00000 -146.22763 0.00000 DYNA PRESS> 0.00000 -63.56669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181600 363.20000 -990.36011 247.16066 -1237.52077 299.34272 DYNA PROP> 22.03429 -987.67064 254.56587 2.68947 95.35003 DYNA INTERN> 83.04255 109.36678 0.00000 41.51699 36.71978 DYNA EXTERN> -173.82477 -1188.11448 0.00000 -146.22763 0.00000 DYNA PRESS> 0.00000 -63.56669 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 -990.42944 244.00056 -1234.42999 295.51544 DYNA PROP> 21.75185 -988.03256 251.16583 2.39688 269.55029 DYNA INTERN> 80.80187 100.20136 0.00000 40.13044 46.03686 DYNA EXTERN> -171.35469 -1184.31723 0.00000 -145.92860 0.00000 DYNA PRESS> 0.00000 -179.70019 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 -989.83690 250.59992 -1240.43682 303.50811 DYNA PROP> 22.27440 -988.00449 258.05586 1.83242 260.78500 DYNA INTERN> 88.09229 123.17699 0.00000 40.01254 28.64007 DYNA EXTERN> -185.76292 -1192.40486 0.00000 -142.19093 0.00000 DYNA PRESS> 0.00000 -173.85667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.83690 250.59992 -1240.43682 303.50811 DYNA PROP> 22.27440 -989.59133 258.05586 0.24557 260.78500 DYNA INTERN> 88.09229 123.17699 0.00000 40.01254 28.64007 DYNA EXTERN> -185.76292 -1192.40486 0.00000 -142.19093 0.00000 DYNA PRESS> 0.00000 -173.85667 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 -989.80061 246.72725 -1236.52786 298.81781 DYNA PROP> 21.36242 -987.90604 253.97611 1.89457 241.38423 DYNA INTERN> 80.99576 106.99798 0.00000 42.90763 41.73534 DYNA EXTERN> -176.01273 -1188.72615 0.00000 -144.42569 0.00000 DYNA PRESS> 0.00000 -160.92282 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 -990.59416 263.58626 -1254.18042 319.23619 DYNA PROP> 20.15173 -987.90165 270.00836 2.69251 -1.93068 DYNA INTERN> 73.67029 107.78214 0.00000 42.91211 28.26921 DYNA EXTERN> -179.55215 -1176.37556 0.00000 -150.88646 0.00000 DYNA PRESS> 0.00000 1.28712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.76342 247.24654 -1237.00996 299.44674 AVER PROP> 21.48156 -987.39342 254.35483 2.37000 246.11197 AVER INTERN> 81.98685 110.84199 0.00000 40.22874 36.53858 AVER EXTERN> -176.05615 -1182.64060 0.00000 -147.90937 0.00000 AVER PRESS> 0.00000 -164.07465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 364.00000 1.37949 8.91478 9.10229 10.79692 FLUC PROP> 0.69243 1.32278 8.65480 0.42677 256.46595 FLUC INTERN> 6.67011 8.15111 0.00000 4.06150 4.19575 FLUC EXTERN> 7.35604 7.45182 0.00000 3.55219 0.00000 FLUC PRESS> 0.00000 170.97730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.98172311E-03 -2.98172311E-03 E AT STEP 0 : -985.90107 -985.90107 CORR. COEFFICIENT : -0.65070988 -0.65070988 VELOCITIES HAVE BEEN SCALED - 0.99295 OLD TEMPERATURE - 319.2362 NEW TEMPERATURE - 314.7503 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.6584753 VELOCITY : -1.43635960E-14 -5.80180239E-16 1.56617383E-02 ANGULAR MOMENTUM : 274.05698 359.59712 4.71691166E-10 KINETIC ENERGY : 0.43136284 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.11741 259.06301 -1254.18042 313.75797 DYNA PROP> 20.15173 -992.97711 265.48419 2.14030 -2.38061 DYNA INTERN> 73.67029 107.78214 0.00000 42.91211 28.26921 DYNA EXTERN> -179.55215 -1176.37556 0.00000 -150.88646 0.00000 DYNA PRESS> 0.00000 1.58708 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 -994.51581 248.07415 -1242.58996 300.44908 DYNA PROP> 21.66073 -992.57916 254.99186 1.93665 415.37642 DYNA INTERN> 83.85750 114.63925 0.00000 32.22456 35.98765 DYNA EXTERN> -188.93117 -1166.60879 0.00000 -153.75897 0.00000 DYNA PRESS> 0.00000 -276.91761 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 -995.27124 244.13197 -1239.40321 295.67460 DYNA PROP> 20.29930 -992.63144 250.46292 2.63980 291.09379 DYNA INTERN> 72.81479 107.24290 0.00000 38.30324 41.49143 DYNA EXTERN> -160.31578 -1188.19881 0.00000 -150.74097 0.00000 DYNA PRESS> 0.00000 -194.06253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.27124 244.13197 -1239.40321 295.67460 DYNA PROP> 20.29930 -993.55209 250.46292 1.71915 291.09379 DYNA INTERN> 72.81479 107.24290 0.00000 38.30324 41.49143 DYNA EXTERN> -160.31578 -1188.19881 0.00000 -150.74097 0.00000 DYNA PRESS> 0.00000 -194.06253 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 -995.25162 240.53323 -1235.78485 291.31608 DYNA PROP> 20.82978 -992.61674 246.90212 2.63488 563.21314 DYNA INTERN> 85.95242 109.99862 0.00000 37.15422 39.22159 DYNA EXTERN> -176.37235 -1180.83963 0.00000 -150.89973 0.00000 DYNA PRESS> 0.00000 -375.47543 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 -995.55949 253.62141 -1249.18089 307.16750 DYNA PROP> 20.06310 -992.59967 259.60420 2.95981 274.62444 DYNA INTERN> 74.96152 97.06181 0.00000 41.89922 45.35689 DYNA EXTERN> -181.91178 -1177.49007 0.00000 -149.05848 0.00000 DYNA PRESS> 0.00000 -183.08296 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> 182400 364.80000 -995.55949 253.62141 -1249.18089 307.16750 DYNA PROP> 20.06310 -994.09347 259.60420 1.46601 274.62444 DYNA INTERN> 74.96152 97.06181 0.00000 41.89922 45.35689 DYNA EXTERN> -181.91178 -1177.49007 0.00000 -149.05848 0.00000 DYNA PRESS> 0.00000 -183.08296 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 -995.74565 253.54270 -1249.28834 307.07218 DYNA PROP> 20.09167 -992.50249 259.87300 3.24316 -243.58904 DYNA INTERN> 66.39450 110.43149 0.00000 38.62131 43.80255 DYNA EXTERN> -173.80410 -1186.05276 0.00000 -148.68134 0.00000 DYNA PRESS> 0.00000 162.39269 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 -994.48836 245.74456 -1240.23292 297.62765 DYNA PROP> 21.66307 -992.47340 253.05341 2.01497 417.51919 DYNA INTERN> 79.71775 117.34330 0.00000 43.82088 35.22127 DYNA EXTERN> -182.53272 -1186.36126 0.00000 -147.44215 0.00000 DYNA PRESS> 0.00000 -278.34612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.48836 245.74456 -1240.23292 297.62765 DYNA PROP> 21.66307 -993.37170 253.05341 1.11667 417.51919 DYNA INTERN> 79.71775 117.34330 0.00000 43.82088 35.22127 DYNA EXTERN> -182.53272 -1186.36126 0.00000 -147.44215 0.00000 DYNA PRESS> 0.00000 -278.34612 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 -995.01888 246.84732 -1241.86620 298.96323 DYNA PROP> 20.94733 -992.41924 253.68689 2.59964 252.87160 DYNA INTERN> 80.27503 104.27901 0.00000 45.00438 29.08944 DYNA EXTERN> -182.69676 -1169.47317 0.00000 -148.34414 0.00000 DYNA PRESS> 0.00000 -168.58107 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 -994.51627 228.89074 -1223.40701 277.21555 DYNA PROP> 21.65852 -992.42917 236.25842 2.08710 429.79593 DYNA INTERN> 81.13303 120.17899 0.00000 44.61082 32.38154 DYNA EXTERN> -184.99988 -1169.18969 0.00000 -147.52183 0.00000 DYNA PRESS> 0.00000 -286.53062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.51627 228.89074 -1223.40701 277.21555 DYNA PROP> 21.65852 -990.91860 236.25842 3.59767 429.79593 DYNA INTERN> 81.13303 120.17899 0.00000 44.61082 32.38154 DYNA EXTERN> -184.99988 -1169.18969 0.00000 -147.52183 0.00000 DYNA PRESS> 0.00000 -286.53062 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 -995.04569 246.25122 -1241.29691 298.24127 DYNA PROP> 21.67724 -992.50598 253.42162 2.53971 565.41943 DYNA INTERN> 76.92288 122.66956 0.00000 35.62618 30.76384 DYNA EXTERN> -176.88813 -1182.44137 0.00000 -147.94988 0.00000 DYNA PRESS> 0.00000 -376.94629 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 -995.03778 242.10445 -1237.14223 293.21901 DYNA PROP> 22.12385 -992.68061 249.45564 2.35718 245.87651 DYNA INTERN> 85.37924 119.19777 0.00000 41.80545 34.86943 DYNA EXTERN> -183.04121 -1185.90797 0.00000 -149.44494 0.00000 DYNA PRESS> 0.00000 -163.91768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.86603 243.59553 -1238.46156 295.02490 AVER PROP> 21.04504 -992.55105 250.54189 2.31498 253.43394 AVER INTERN> 78.59642 114.68802 0.00000 40.24082 36.12577 AVER EXTERN> -177.95276 -1180.71904 0.00000 -149.44078 0.00000 AVER PRESS> 0.00000 -168.95596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 366.00000 0.34531 8.17858 8.39962 9.90529 FLUC PROP> 0.66199 0.10021 7.97496 0.37479 255.70129 FLUC INTERN> 6.13352 6.75250 0.00000 4.46676 4.47809 FLUC EXTERN> 5.81986 7.78430 0.00000 1.90194 0.00000 FLUC PRESS> 0.00000 170.46753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73524956E-04 1.73524956E-04 E AT STEP 0 : -992.63790 -992.63790 CORR. COEFFICIENT : 0.49986385 0.49986385 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.03778 242.10445 -1237.14223 293.21901 DYNA PROP> 22.12385 -992.70197 249.45564 2.33581 245.87651 DYNA INTERN> 85.37924 119.19777 0.00000 41.80545 34.86943 DYNA EXTERN> -183.04121 -1185.90797 0.00000 -149.44494 0.00000 DYNA PRESS> 0.00000 -163.91768 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 -995.94336 257.96179 -1253.90515 312.42425 DYNA PROP> 20.41320 -992.56918 264.44632 3.37417 146.79336 DYNA INTERN> 64.81789 113.17084 0.00000 40.83776 41.42841 DYNA EXTERN> -184.02675 -1182.58864 0.00000 -147.54466 0.00000 DYNA PRESS> 0.00000 -97.86224 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 -994.95054 256.92295 -1251.87350 311.16609 DYNA PROP> 21.87487 -992.70094 264.54134 2.24961 209.90290 DYNA INTERN> 75.74687 104.72733 0.00000 44.96967 35.04425 DYNA EXTERN> -175.60828 -1183.04807 0.00000 -153.70528 0.00000 DYNA PRESS> 0.00000 -139.93527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.95054 256.92295 -1251.87350 311.16609 DYNA PROP> 21.87487 -991.27826 264.54134 3.67229 209.90290 DYNA INTERN> 75.74687 104.72733 0.00000 44.96967 35.04425 DYNA EXTERN> -175.60828 -1183.04807 0.00000 -153.70528 0.00000 DYNA PRESS> 0.00000 -139.93527 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 -995.60413 245.86738 -1241.47152 297.77640 DYNA PROP> 21.32469 -992.64869 252.65076 2.95545 162.11275 DYNA INTERN> 89.78007 99.68581 0.00000 43.12929 32.86141 DYNA EXTERN> -168.38127 -1182.94788 0.00000 -155.59895 0.00000 DYNA PRESS> 0.00000 -108.07517 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 -995.46268 249.20529 -1244.66797 301.81903 DYNA PROP> 21.13779 -992.57313 255.96244 2.88954 442.39981 DYNA INTERN> 77.75373 103.14692 0.00000 40.94910 34.57995 DYNA EXTERN> -178.69774 -1169.45125 0.00000 -152.94868 0.00000 DYNA PRESS> 0.00000 -294.93321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.46268 249.20529 -1244.66797 301.81903 DYNA PROP> 21.13779 -993.09957 255.96244 2.36310 442.39981 DYNA INTERN> 77.75373 103.14692 0.00000 40.94910 34.57995 DYNA EXTERN> -178.69774 -1169.45125 0.00000 -152.94868 0.00000 DYNA PRESS> 0.00000 -294.93321 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 -995.11559 244.33311 -1239.44870 295.91821 DYNA PROP> 21.27734 -992.46220 251.27431 2.65339 541.58004 DYNA INTERN> 78.45451 109.85169 0.00000 47.00755 38.92425 DYNA EXTERN> -188.45301 -1175.58096 0.00000 -149.65274 0.00000 DYNA PRESS> 0.00000 -361.05336 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 -994.65026 234.07173 -1228.72199 283.49038 DYNA PROP> 22.00858 -992.60139 241.58344 2.04888 87.14971 DYNA INTERN> 87.78043 122.79986 0.00000 37.32519 37.65569 DYNA EXTERN> -178.15511 -1184.91787 0.00000 -151.21018 0.00000 DYNA PRESS> 0.00000 -58.09981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.65026 234.07173 -1228.72199 283.49038 DYNA PROP> 22.00858 -989.42380 241.58344 5.22646 87.14971 DYNA INTERN> 87.78043 122.79986 0.00000 37.32519 37.65569 DYNA EXTERN> -178.15511 -1184.91787 0.00000 -151.21018 0.00000 DYNA PRESS> 0.00000 -58.09981 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 -995.04771 240.22976 -1235.27747 290.94853 DYNA PROP> 21.40448 -992.50709 247.43398 2.54062 87.39944 DYNA INTERN> 74.32871 114.03040 0.00000 41.06737 38.73371 DYNA EXTERN> -169.01962 -1185.00408 0.00000 -149.41397 0.00000 DYNA PRESS> 0.00000 -58.26629 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 -994.78229 241.80227 -1236.58457 292.85304 DYNA PROP> 21.86440 -992.70553 249.43868 2.07676 573.71438 DYNA INTERN> 81.84945 113.64721 0.00000 38.24603 42.29622 DYNA EXTERN> -175.43151 -1182.13260 0.00000 -155.05936 0.00000 DYNA PRESS> 0.00000 -382.47625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.78229 241.80227 -1236.58457 292.85304 DYNA PROP> 21.86440 -993.20273 249.43868 1.57957 573.71438 DYNA INTERN> 81.84945 113.64721 0.00000 38.24603 42.29622 DYNA EXTERN> -175.43151 -1182.13260 0.00000 -155.05936 0.00000 DYNA PRESS> 0.00000 -382.47625 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 -995.59690 247.83948 -1243.43637 300.16486 DYNA PROP> 20.90894 -992.72233 254.60826 2.87457 -147.99172 DYNA INTERN> 81.44858 109.44593 0.00000 41.60911 33.79384 DYNA EXTERN> -182.78918 -1171.77430 0.00000 -155.17036 0.00000 DYNA PRESS> 0.00000 98.66114 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 -995.24723 249.73013 -1244.97736 302.45468 DYNA PROP> 21.92390 -992.64115 256.94245 2.60608 304.18688 DYNA INTERN> 87.55061 111.13219 0.00000 30.86764 37.70530 DYNA EXTERN> -173.95624 -1185.89815 0.00000 -152.37870 0.00000 DYNA PRESS> 0.00000 -202.79125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 368.00000 -995.05452 245.05272 -1240.10724 296.78974 AVER PROP> 21.64752 -992.62833 252.32989 2.42619 256.29873 AVER INTERN> 80.00529 113.28886 0.00000 40.37991 36.90338 AVER EXTERN> -176.69941 -1181.89073 0.00000 -152.09453 0.00000 AVER PRESS> 0.00000 -170.86582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 368.00000 0.40295 8.54867 8.80951 10.35352 FLUC PROP> 0.64446 0.09091 8.32011 0.42843 253.52875 FLUC INTERN> 6.37755 7.11556 0.00000 4.71207 4.78606 FLUC EXTERN> 6.38812 6.70584 0.00000 2.88406 0.00000 FLUC PRESS> 0.00000 169.01916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.77484142E-05 -1.77484142E-05 E AT STEP 0 : -992.61945 -992.61945 CORR. COEFFICIENT : -5.63571581E-02 -5.63571581E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.24723 249.73013 -1244.97736 302.45468 DYNA PROP> 21.92390 -991.89966 256.94245 3.34757 304.18688 DYNA INTERN> 87.55061 111.13219 0.00000 30.86764 37.70530 DYNA EXTERN> -173.95624 -1185.89815 0.00000 -152.37870 0.00000 DYNA PRESS> 0.00000 -202.79125 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 -995.28212 244.39952 -1239.68163 295.99863 DYNA PROP> 21.63513 -992.55561 251.41569 2.72651 701.22413 DYNA INTERN> 89.25828 94.59246 0.00000 51.31907 41.25491 DYNA EXTERN> -181.88561 -1182.59023 0.00000 -151.63052 0.00000 DYNA PRESS> 0.00000 -467.48275 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 -994.79822 231.30877 -1226.10698 280.14408 DYNA PROP> 22.02957 -992.54314 238.76225 2.25507 45.55223 DYNA INTERN> 86.54324 112.90177 0.00000 47.13847 41.76147 DYNA EXTERN> -172.87082 -1192.01554 0.00000 -149.56556 0.00000 DYNA PRESS> 0.00000 -30.36815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79822 231.30877 -1226.10698 280.14408 DYNA PROP> 22.02957 -993.47323 238.76225 1.32498 45.55223 DYNA INTERN> 86.54324 112.90177 0.00000 47.13847 41.76147 DYNA EXTERN> -172.87082 -1192.01554 0.00000 -149.56556 0.00000 DYNA PRESS> 0.00000 -30.36815 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 -995.10903 245.46316 -1240.57219 297.28684 DYNA PROP> 21.72800 -992.41518 252.55693 2.69386 221.94378 DYNA INTERN> 89.25800 99.09906 0.00000 46.26934 37.41560 DYNA EXTERN> -178.33715 -1183.47510 0.00000 -150.80195 0.00000 DYNA PRESS> 0.00000 -147.96252 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 -994.80132 243.47702 -1238.27833 294.88137 DYNA PROP> 21.68625 -992.40928 250.60574 2.39204 82.40610 DYNA INTERN> 76.15520 110.55588 0.00000 34.05261 47.90316 DYNA EXTERN> -162.93057 -1195.52732 0.00000 -148.48730 0.00000 DYNA PRESS> 0.00000 -54.93740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.80132 243.47702 -1238.27833 294.88137 DYNA PROP> 21.68625 -991.71703 250.60574 3.08429 82.40610 DYNA INTERN> 76.15520 110.55588 0.00000 34.05261 47.90316 DYNA EXTERN> -162.93057 -1195.52732 0.00000 -148.48730 0.00000 DYNA PRESS> 0.00000 -54.93740 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 -995.38357 251.73953 -1247.12310 304.88831 DYNA PROP> 21.29069 -992.44272 258.62740 2.94085 257.10205 DYNA INTERN> 87.81394 110.52970 0.00000 34.29039 36.18339 DYNA EXTERN> -177.05896 -1187.24579 0.00000 -151.63577 0.00000 DYNA PRESS> 0.00000 -171.40136 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 -994.73294 245.04813 -1239.78107 296.78419 DYNA PROP> 22.44833 -992.50246 252.65517 2.23048 221.69167 DYNA INTERN> 81.45167 121.28716 0.00000 39.20048 35.89620 DYNA EXTERN> -175.99272 -1189.72178 0.00000 -151.90209 0.00000 DYNA PRESS> 0.00000 -147.79445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73294 245.04813 -1239.78107 296.78419 DYNA PROP> 22.44833 -994.36768 252.65517 0.36526 221.69167 DYNA INTERN> 81.45167 121.28716 0.00000 39.20048 35.89620 DYNA EXTERN> -175.99272 -1189.72178 0.00000 -151.90209 0.00000 DYNA PRESS> 0.00000 -147.79445 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 -995.14796 249.13824 -1244.28621 301.73783 DYNA PROP> 22.11531 -992.36385 256.51540 2.78411 727.72566 DYNA INTERN> 87.51959 115.67730 0.00000 34.62167 36.91816 DYNA EXTERN> -190.75514 -1174.68157 0.00000 -153.58621 0.00000 DYNA PRESS> 0.00000 -485.15044 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 -995.50206 248.01823 -1243.52028 300.38134 DYNA PROP> 21.08551 -992.54683 254.75127 2.95522 220.56430 DYNA INTERN> 77.79019 126.14649 0.00000 29.78231 36.87857 DYNA EXTERN> -179.07179 -1181.99379 0.00000 -153.05226 0.00000 DYNA PRESS> 0.00000 -147.04287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.50206 248.01823 -1243.52028 300.38134 DYNA PROP> 21.08551 -995.87108 254.75127 -0.36902 220.56430 DYNA INTERN> 77.79019 126.14649 0.00000 29.78231 36.87857 DYNA EXTERN> -179.07179 -1181.99379 0.00000 -153.05226 0.00000 DYNA PRESS> 0.00000 -147.04287 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 -994.95845 240.98424 -1235.94268 291.86229 DYNA PROP> 21.88209 -992.44035 248.26990 2.51809 308.13388 DYNA INTERN> 81.75181 115.63158 0.00000 33.44685 39.80336 DYNA EXTERN> -176.42892 -1175.76051 0.00000 -154.38686 0.00000 DYNA PRESS> 0.00000 -205.42258 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 -994.37496 235.46129 -1229.83625 285.17331 DYNA PROP> 22.31731 -992.43437 243.30243 1.94059 335.14656 DYNA INTERN> 85.52458 116.35188 0.00000 42.85023 37.88126 DYNA EXTERN> -184.30275 -1178.05115 0.00000 -150.09031 0.00000 DYNA PRESS> 0.00000 -223.43104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.92344 246.51719 -1241.44063 298.56341 AVER PROP> 21.81347 -992.48316 253.84259 2.44028 261.55784 AVER INTERN> 82.17518 112.69126 0.00000 38.08930 37.47563 AVER EXTERN> -176.83750 -1183.63258 0.00000 -151.40193 0.00000 AVER PRESS> 0.00000 -174.37190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 370.00000 0.44101 7.97278 8.27622 9.65605 FLUC PROP> 0.70787 0.08435 7.67326 0.47743 226.11852 FLUC INTERN> 6.27457 6.86417 0.00000 5.47436 4.77187 FLUC EXTERN> 6.18251 6.48869 0.00000 1.41698 0.00000 FLUC PRESS> 0.00000 150.74568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22977105E-04 1.22977105E-04 E AT STEP 0 : -992.54471 -992.54471 CORR. COEFFICIENT : 0.42086406 0.42086406 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.37496 235.46129 -1229.83625 285.17331 DYNA PROP> 22.31731 -993.87724 243.30243 0.49771 335.14656 DYNA INTERN> 85.52458 116.35188 0.00000 42.85023 37.88126 DYNA EXTERN> -184.30275 -1178.05115 0.00000 -150.09031 0.00000 DYNA PRESS> 0.00000 -223.43104 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 -995.36595 247.73400 -1243.09995 300.03711 DYNA PROP> 21.05893 -992.27983 254.58236 3.08612 208.76134 DYNA INTERN> 87.27810 113.36140 0.00000 37.80382 35.11549 DYNA EXTERN> -174.06979 -1192.86626 0.00000 -149.72271 0.00000 DYNA PRESS> 0.00000 -139.17423 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 -994.32185 239.12693 -1233.44878 289.61286 DYNA PROP> 23.16857 -992.40354 247.13194 1.91831 -63.96859 DYNA INTERN> 90.87573 111.30033 0.00000 35.78082 35.60507 DYNA EXTERN> -173.59686 -1187.77278 0.00000 -145.64109 0.00000 DYNA PRESS> 0.00000 42.64573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.32185 239.12693 -1233.44878 289.61286 DYNA PROP> 23.16857 -991.68666 247.13194 2.63519 -63.96859 DYNA INTERN> 90.87573 111.30033 0.00000 35.78082 35.60507 DYNA EXTERN> -173.59686 -1187.77278 0.00000 -145.64109 0.00000 DYNA PRESS> 0.00000 42.64573 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 -995.15772 246.42014 -1241.57786 298.44586 DYNA PROP> 21.76440 -992.36789 253.84872 2.78982 64.45062 DYNA INTERN> 81.59659 114.55718 0.00000 37.41689 37.82514 DYNA EXTERN> -184.50708 -1183.97779 0.00000 -144.48879 0.00000 DYNA PRESS> 0.00000 -42.96708 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 -995.42640 254.37999 -1249.80639 308.08625 DYNA PROP> 21.00435 -992.37984 261.50900 3.04656 347.64075 DYNA INTERN> 69.84065 124.45946 0.00000 33.23333 29.85266 DYNA EXTERN> -175.91895 -1184.43653 0.00000 -146.83701 0.00000 DYNA PRESS> 0.00000 -231.76050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99235 OLD TEMPERATURE - 308.0862 NEW TEMPERATURE - 303.3876 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.6073401 VELOCITY : 2.40112548E-14 1.45005287E-14 -4.73996572E-04 ANGULAR MOMENTUM : -111.91046 -466.66089 2.12110430E-10 KINETIC ENERGY : 3.95105622E-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> 185400 370.80000 -999.77432 250.03207 -1249.80639 302.82036 DYNA PROP> 21.00435 -997.39208 257.15926 2.38225 347.03902 DYNA INTERN> 69.84065 124.45946 0.00000 33.23333 29.85266 DYNA EXTERN> -175.91895 -1184.43653 0.00000 -146.83701 0.00000 DYNA PRESS> 0.00000 -231.35935 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 -999.76870 242.56773 -1242.33643 293.78011 DYNA PROP> 21.45471 -996.83912 249.65659 2.92958 140.66137 DYNA INTERN> 75.88000 113.20125 0.00000 37.40337 35.95888 DYNA EXTERN> -178.38017 -1179.45892 0.00000 -146.94084 0.00000 DYNA PRESS> 0.00000 -93.77425 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 -999.68719 243.90667 -1243.59386 295.40173 DYNA PROP> 20.96226 -996.77924 250.90289 2.90795 124.74693 DYNA INTERN> 75.54579 107.13956 0.00000 34.60511 46.76124 DYNA EXTERN> -175.74251 -1185.79609 0.00000 -146.10696 0.00000 DYNA PRESS> 0.00000 -83.16462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.68719 243.90667 -1243.59386 295.40173 DYNA PROP> 20.96226 -996.51477 250.90289 3.17241 124.74693 DYNA INTERN> 75.54579 107.13956 0.00000 34.60511 46.76124 DYNA EXTERN> -175.74251 -1185.79609 0.00000 -146.10696 0.00000 DYNA PRESS> 0.00000 -83.16462 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 -999.33739 246.00035 -1245.33774 297.93744 DYNA PROP> 22.17973 -996.97602 253.45792 2.36137 -15.30465 DYNA INTERN> 79.44543 113.24552 0.00000 38.59671 36.88740 DYNA EXTERN> -177.74583 -1182.61910 0.00000 -153.14787 0.00000 DYNA PRESS> 0.00000 10.20310 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 -999.10990 242.88645 -1241.99636 294.16612 DYNA PROP> 22.43667 -996.84563 250.58107 2.26427 210.58013 DYNA INTERN> 85.72139 101.92867 0.00000 39.05848 34.81800 DYNA EXTERN> -165.79675 -1187.52880 0.00000 -150.19736 0.00000 DYNA PRESS> 0.00000 -140.38675 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> 185800 371.60000 -999.10990 242.88645 -1241.99636 294.16612 DYNA PROP> 22.43667 -992.77083 250.58107 6.33907 210.58013 DYNA INTERN> 85.72139 101.92867 0.00000 39.05848 34.81800 DYNA EXTERN> -165.79675 -1187.52880 0.00000 -150.19736 0.00000 DYNA PRESS> 0.00000 -140.38675 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 -999.61545 244.43759 -1244.05304 296.04474 DYNA PROP> 21.00147 -996.79643 251.65529 2.81902 282.48147 DYNA INTERN> 76.14802 113.37242 0.00000 39.41222 41.40979 DYNA EXTERN> -164.52877 -1201.50893 0.00000 -148.35779 0.00000 DYNA PRESS> 0.00000 -188.32098 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 -998.64155 236.38502 -1235.02657 286.29206 DYNA PROP> 22.45142 -996.86142 244.30173 1.78013 242.83850 DYNA INTERN> 77.33899 110.68417 0.00000 34.02034 42.55888 DYNA EXTERN> -179.12111 -1168.29391 0.00000 -152.21393 0.00000 DYNA PRESS> 0.00000 -161.89233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.56194 245.47077 -1243.03271 297.29605 AVER PROP> 21.90477 -995.08633 252.89246 2.47561 240.77939 AVER INTERN> 82.85673 111.93859 0.00000 36.72643 37.57541 AVER EXTERN> -178.65003 -1185.08012 0.00000 -148.39973 0.00000 AVER PRESS> 0.00000 -160.51959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 372.00000 2.23040 9.13787 9.19158 11.06711 FLUC PROP> 0.68346 2.20240 8.87746 0.46076 241.08587 FLUC INTERN> 6.46426 7.53097 0.00000 3.95744 4.46447 FLUC EXTERN> 8.61220 7.72221 0.00000 2.74083 0.00000 FLUC PRESS> 0.00000 160.72391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.46902713E-03 -6.46902713E-03 E AT STEP 0 : -991.84858 -991.84858 CORR. COEFFICIENT : -0.84791338 -0.84791338 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64155 236.38502 -1235.02657 286.29206 DYNA PROP> 22.45142 -992.82464 244.30173 5.81691 242.83850 DYNA INTERN> 77.33899 110.68417 0.00000 34.02034 42.55888 DYNA EXTERN> -179.12111 -1168.29391 0.00000 -152.21393 0.00000 DYNA PRESS> 0.00000 -161.89233 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 -998.83012 231.11604 -1229.94616 279.91067 DYNA PROP> 22.43136 -996.88596 238.91554 1.94415 421.66611 DYNA INTERN> 90.02616 113.86759 0.00000 39.28234 36.54290 DYNA EXTERN> -177.96227 -1180.73929 0.00000 -150.96358 0.00000 DYNA PRESS> 0.00000 -281.11074 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 -999.66683 251.47944 -1251.14627 304.57331 DYNA PROP> 20.65440 -996.78442 258.33924 2.88241 391.25133 DYNA INTERN> 83.40311 106.92473 0.00000 37.29561 35.09891 DYNA EXTERN> -168.11345 -1192.29017 0.00000 -153.46501 0.00000 DYNA PRESS> 0.00000 -260.83422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.66683 251.47944 -1251.14627 304.57331 DYNA PROP> 20.65440 -995.91151 258.33924 3.75532 391.25133 DYNA INTERN> 83.40311 106.92473 0.00000 37.29561 35.09891 DYNA EXTERN> -168.11345 -1192.29017 0.00000 -153.46501 0.00000 DYNA PRESS> 0.00000 -260.83422 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 -999.10544 238.62251 -1237.72795 289.00194 DYNA PROP> 21.35452 -997.02661 246.06068 2.07883 0.72113 DYNA INTERN> 81.43117 116.87798 0.00000 36.44734 40.70929 DYNA EXTERN> -167.90179 -1195.28648 0.00000 -150.00547 0.00000 DYNA PRESS> 0.00000 -0.48075 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 -998.92884 236.02815 -1234.95698 285.85985 DYNA PROP> 21.50320 -996.89591 243.62959 2.03293 287.71071 DYNA INTERN> 79.19715 119.75430 0.00000 35.18773 43.49191 DYNA EXTERN> -169.61300 -1196.22611 0.00000 -146.74896 0.00000 DYNA PRESS> 0.00000 -191.80714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.92884 236.02815 -1234.95698 285.85985 DYNA PROP> 21.50320 -995.38140 243.62959 3.54744 287.71071 DYNA INTERN> 79.19715 119.75430 0.00000 35.18773 43.49191 DYNA EXTERN> -169.61300 -1196.22611 0.00000 -146.74896 0.00000 DYNA PRESS> 0.00000 -191.80714 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 -998.73283 242.38029 -1241.11312 293.55309 DYNA PROP> 21.79273 -996.90916 249.86422 1.82367 -125.67578 DYNA INTERN> 82.26525 105.03562 0.00000 28.98575 38.98006 DYNA EXTERN> -176.56254 -1172.56217 0.00000 -147.25507 0.00000 DYNA PRESS> 0.00000 83.78386 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 -999.11454 238.90506 -1238.01960 289.34415 DYNA PROP> 21.12887 -996.81323 245.80943 2.30131 454.70089 DYNA INTERN> 82.70006 105.65040 0.00000 40.55430 35.32265 DYNA EXTERN> -177.10004 -1175.28013 0.00000 -149.86684 0.00000 DYNA PRESS> 0.00000 -303.13392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.11454 238.90506 -1238.01960 289.34415 DYNA PROP> 21.12887 -995.73524 245.80943 3.37931 454.70089 DYNA INTERN> 82.70006 105.65040 0.00000 40.55430 35.32265 DYNA EXTERN> -177.10004 -1175.28013 0.00000 -149.86684 0.00000 DYNA PRESS> 0.00000 -303.13392 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 -999.17457 249.28996 -1248.46453 301.92158 DYNA PROP> 21.38674 -996.79964 256.08498 2.37493 663.78788 DYNA INTERN> 85.76078 94.64396 0.00000 33.78410 35.23457 DYNA EXTERN> -175.75756 -1169.57941 0.00000 -152.55096 0.00000 DYNA PRESS> 0.00000 -442.52525 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 -999.27241 251.11932 -1250.39173 304.13716 DYNA PROP> 21.25846 -996.92405 258.10077 2.34836 172.14964 DYNA INTERN> 83.02360 101.68978 0.00000 35.53531 39.32258 DYNA EXTERN> -159.69116 -1197.96275 0.00000 -152.30909 0.00000 DYNA PRESS> 0.00000 -114.76643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.27241 251.11932 -1250.39173 304.13716 DYNA PROP> 21.25846 -996.89071 258.10077 2.38170 172.14964 DYNA INTERN> 83.02360 101.68978 0.00000 35.53531 39.32258 DYNA EXTERN> -159.69116 -1197.96275 0.00000 -152.30909 0.00000 DYNA PRESS> 0.00000 -114.76643 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 -998.97770 235.52226 -1234.49996 285.24716 DYNA PROP> 21.19516 -996.81193 242.66381 2.16577 450.65713 DYNA INTERN> 86.37890 100.49087 0.00000 48.50916 40.40969 DYNA EXTERN> -164.72733 -1194.33653 0.00000 -151.22473 0.00000 DYNA PRESS> 0.00000 -300.43808 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 -999.08363 239.23183 -1238.31546 289.73992 DYNA PROP> 20.93775 -996.83102 246.04639 2.25261 125.43427 DYNA INTERN> 78.25914 111.51705 0.00000 41.69681 33.36648 DYNA EXTERN> -160.88599 -1193.86042 0.00000 -148.40852 0.00000 DYNA PRESS> 0.00000 -83.62285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.24275 244.67846 -1243.92121 296.33647 AVER PROP> 21.25455 -996.88101 251.76374 2.36174 253.25642 AVER INTERN> 79.55213 110.42695 0.00000 36.05287 38.05211 AVER EXTERN> -173.58919 -1183.73787 0.00000 -150.67821 0.00000 AVER PRESS> 0.00000 -168.83761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 374.00000 0.40532 8.81623 9.08230 10.67756 FLUC PROP> 0.64666 0.06111 8.57496 0.43618 237.92204 FLUC INTERN> 6.61855 7.44560 0.00000 4.65404 4.28702 FLUC EXTERN> 7.02254 7.98923 0.00000 2.07594 0.00000 FLUC PRESS> 0.00000 158.61470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.86242759E-05 4.86242759E-05 E AT STEP 0 : -996.90535 -996.90535 CORR. COEFFICIENT : 0.22969906 0.22969906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08363 239.23183 -1238.31546 289.73992 DYNA PROP> 20.93775 -995.24791 246.04639 3.83572 125.43427 DYNA INTERN> 78.25914 111.51705 0.00000 41.69681 33.36648 DYNA EXTERN> -160.88599 -1193.86042 0.00000 -148.40852 0.00000 DYNA PRESS> 0.00000 -83.62285 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 -998.88785 229.82576 -1228.71361 278.34797 DYNA PROP> 21.56482 -996.88276 236.98103 2.00509 500.05360 DYNA INTERN> 77.44265 108.98556 0.00000 44.18070 36.68365 DYNA EXTERN> -177.38685 -1168.32811 0.00000 -150.29120 0.00000 DYNA PRESS> 0.00000 -333.36906 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 -999.20174 236.93785 -1236.13959 286.96162 DYNA PROP> 21.12788 -996.78742 243.59274 2.41432 -90.82595 DYNA INTERN> 81.43437 114.68980 0.00000 38.89531 38.18601 DYNA EXTERN> -170.57631 -1189.40038 0.00000 -149.36840 0.00000 DYNA PRESS> 0.00000 60.55063 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> 187200 374.40000 -999.20174 236.93785 -1236.13959 286.96162 DYNA PROP> 21.12788 -996.62387 243.59274 2.57787 -90.82595 DYNA INTERN> 81.43437 114.68980 0.00000 38.89531 38.18601 DYNA EXTERN> -170.57631 -1189.40038 0.00000 -149.36840 0.00000 DYNA PRESS> 0.00000 60.55063 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 -998.62902 245.13448 -1243.76350 296.88877 DYNA PROP> 21.56582 -996.90525 252.40861 1.72377 176.99587 DYNA INTERN> 81.13223 107.99956 0.00000 37.04028 43.23383 DYNA EXTERN> -169.84937 -1194.93268 0.00000 -148.38736 0.00000 DYNA PRESS> 0.00000 -117.99724 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 -999.00201 235.50958 -1234.51159 285.23179 DYNA PROP> 20.59915 -996.62615 242.41283 2.37585 -195.11325 DYNA INTERN> 72.14422 117.25128 0.00000 52.48939 32.89923 DYNA EXTERN> -181.89900 -1179.46946 0.00000 -147.92724 0.00000 DYNA PRESS> 0.00000 130.07550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00201 235.50958 -1234.51159 285.23179 DYNA PROP> 20.59915 -993.61074 242.41283 5.39127 -195.11325 DYNA INTERN> 72.14422 117.25128 0.00000 52.48939 32.89923 DYNA EXTERN> -181.89900 -1179.46946 0.00000 -147.92724 0.00000 DYNA PRESS> 0.00000 130.07550 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 -999.04502 247.86204 -1246.90707 300.19219 DYNA PROP> 21.12806 -996.71024 254.71985 2.33479 328.43014 DYNA INTERN> 81.78669 102.63770 0.00000 37.15884 31.52532 DYNA EXTERN> -185.20554 -1162.52785 0.00000 -152.28223 0.00000 DYNA PRESS> 0.00000 -218.95343 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 -999.40169 240.30278 -1239.70446 291.03696 DYNA PROP> 20.66430 -996.95838 247.02386 2.44330 628.42133 DYNA INTERN> 71.47461 123.25082 0.00000 41.74403 34.86718 DYNA EXTERN> -187.47544 -1168.65082 0.00000 -154.91484 0.00000 DYNA PRESS> 0.00000 -418.94755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.40169 240.30278 -1239.70446 291.03696 DYNA PROP> 20.66430 -999.70836 247.02386 -0.30667 628.42133 DYNA INTERN> 71.47461 123.25082 0.00000 41.74403 34.86718 DYNA EXTERN> -187.47544 -1168.65082 0.00000 -154.91484 0.00000 DYNA PRESS> 0.00000 -418.94755 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 -999.02813 241.11318 -1240.14132 292.01847 DYNA PROP> 21.15400 -996.80697 248.23254 2.22116 768.37771 DYNA INTERN> 79.77848 120.82572 0.00000 32.87680 37.46277 DYNA EXTERN> -184.13862 -1175.07889 0.00000 -151.86757 0.00000 DYNA PRESS> 0.00000 -512.25181 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 -998.88134 247.44766 -1246.32900 299.69032 DYNA PROP> 21.25465 -996.75232 254.60642 2.12903 -250.15614 DYNA INTERN> 77.87523 103.67555 0.00000 46.04748 27.05412 DYNA EXTERN> -164.16171 -1192.04128 0.00000 -144.77840 0.00000 DYNA PRESS> 0.00000 166.77076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.88134 247.44766 -1246.32900 299.69032 DYNA PROP> 21.25465 -997.25469 254.60642 1.62665 -250.15614 DYNA INTERN> 77.87523 103.67555 0.00000 46.04748 27.05412 DYNA EXTERN> -164.16171 -1192.04128 0.00000 -144.77840 0.00000 DYNA PRESS> 0.00000 166.77076 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 -999.04507 257.83598 -1256.88104 312.27188 DYNA PROP> 21.07083 -996.74368 264.64803 2.30139 -261.82755 DYNA INTERN> 71.63477 104.03343 0.00000 39.05075 37.21491 DYNA EXTERN> -175.61404 -1187.64168 0.00000 -145.55920 0.00000 DYNA PRESS> 0.00000 174.55170 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 -998.44480 231.95155 -1230.39636 280.92258 DYNA PROP> 22.05914 -996.77156 239.40417 1.67324 621.69463 DYNA INTERN> 88.26734 110.66935 0.00000 37.00468 44.71191 DYNA EXTERN> -179.37778 -1179.34997 0.00000 -152.32190 0.00000 DYNA PRESS> 0.00000 -414.46309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.07832 243.32282 -1242.40115 294.69462 AVER PROP> 20.97379 -996.78670 250.20138 2.29162 248.93642 AVER INTERN> 77.89963 111.25048 0.00000 40.56705 36.39629 AVER EXTERN> -178.59173 -1180.19629 0.00000 -149.72658 0.00000 AVER PRESS> 0.00000 -165.95761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 376.00000 0.38482 8.63640 8.87014 10.45977 FLUC PROP> 0.63236 0.09200 8.40560 0.41110 272.81810 FLUC INTERN> 5.69406 7.42921 0.00000 4.72988 4.49923 FLUC EXTERN> 7.27279 8.67010 0.00000 2.56042 0.00000 FLUC PRESS> 0.00000 181.87873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.88769823E-05 7.88769823E-05 E AT STEP 0 : -996.82618 -996.82618 CORR. COEFFICIENT : 0.24750737 0.24750737 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44480 231.95155 -1230.39636 280.92258 DYNA PROP> 22.05914 -996.80174 239.40417 1.64306 621.69463 DYNA INTERN> 88.26734 110.66935 0.00000 37.00468 44.71191 DYNA EXTERN> -179.37778 -1179.34997 0.00000 -152.32190 0.00000 DYNA PRESS> 0.00000 -414.46309 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 -999.37230 246.87320 -1246.24549 298.99457 DYNA PROP> 20.74657 -996.78931 253.43304 2.58299 -310.28097 DYNA INTERN> 77.05856 107.97785 0.00000 46.42833 37.99145 DYNA EXTERN> -174.95896 -1185.90978 0.00000 -154.83294 0.00000 DYNA PRESS> 0.00000 206.85398 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 -999.21499 243.70554 -1242.92052 295.15814 DYNA PROP> 20.78305 -996.72595 250.53713 2.48904 79.57732 DYNA INTERN> 73.72335 104.62906 0.00000 46.09213 39.81811 DYNA EXTERN> -175.51481 -1178.93427 0.00000 -152.73409 0.00000 DYNA PRESS> 0.00000 -53.05154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.21499 243.70554 -1242.92052 295.15814 DYNA PROP> 20.78305 -997.27408 250.53713 1.94090 79.57732 DYNA INTERN> 73.72335 104.62906 0.00000 46.09213 39.81811 DYNA EXTERN> -175.51481 -1178.93427 0.00000 -152.73409 0.00000 DYNA PRESS> 0.00000 -53.05154 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 -998.95507 236.68116 -1235.63623 286.65073 DYNA PROP> 21.15059 -996.67278 243.81895 2.28229 600.05493 DYNA INTERN> 76.93495 117.65934 0.00000 33.02271 36.72789 DYNA EXTERN> -169.33107 -1181.33988 0.00000 -149.31016 0.00000 DYNA PRESS> 0.00000 -400.03662 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 -999.31476 239.49392 -1238.80869 290.05734 DYNA PROP> 20.90173 -996.93627 246.49156 2.37849 974.68643 DYNA INTERN> 86.04393 105.01307 0.00000 36.94022 33.12987 DYNA EXTERN> -183.68722 -1161.41049 0.00000 -154.83808 0.00000 DYNA PRESS> 0.00000 -649.79095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.31476 239.49392 -1238.80869 290.05734 DYNA PROP> 20.90173 -998.09805 246.49156 1.21671 974.68643 DYNA INTERN> 86.04393 105.01307 0.00000 36.94022 33.12987 DYNA EXTERN> -183.68722 -1161.41049 0.00000 -154.83808 0.00000 DYNA PRESS> 0.00000 -649.79095 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 -998.92368 243.90063 -1242.82431 295.39442 DYNA PROP> 21.69017 -996.80002 251.19982 2.12366 36.02628 DYNA INTERN> 80.01794 112.70354 0.00000 34.22291 38.53323 DYNA EXTERN> -180.12089 -1177.38737 0.00000 -150.79368 0.00000 DYNA PRESS> 0.00000 -24.01752 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 -998.75555 247.70944 -1246.46499 300.00737 DYNA PROP> 21.62065 -996.72968 254.88611 2.02587 100.01174 DYNA INTERN> 83.10186 117.35483 0.00000 42.12443 28.61957 DYNA EXTERN> -182.55688 -1186.92637 0.00000 -148.18243 0.00000 DYNA PRESS> 0.00000 -66.67449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75555 247.70944 -1246.46499 300.00737 DYNA PROP> 21.62065 -993.09398 254.88611 5.66157 100.01174 DYNA INTERN> 83.10186 117.35483 0.00000 42.12443 28.61957 DYNA EXTERN> -182.55688 -1186.92637 0.00000 -148.18243 0.00000 DYNA PRESS> 0.00000 -66.67449 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 -999.20136 251.31334 -1250.51470 304.37214 DYNA PROP> 20.17921 -996.64836 257.88876 2.55300 408.18730 DYNA INTERN> 77.81272 107.79541 0.00000 35.91436 36.62114 DYNA EXTERN> -184.54333 -1177.24150 0.00000 -146.87350 0.00000 DYNA PRESS> 0.00000 -272.12487 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 -999.14726 240.94687 -1240.09412 291.81704 DYNA PROP> 21.76364 -996.77051 247.84165 2.37675 211.56727 DYNA INTERN> 78.23382 108.94346 0.00000 39.57918 32.51958 DYNA EXTERN> -172.70711 -1179.40656 0.00000 -147.25650 0.00000 DYNA PRESS> 0.00000 -141.04485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14726 240.94687 -1240.09412 291.81704 DYNA PROP> 21.76364 -996.71396 247.84165 2.43330 211.56727 DYNA INTERN> 78.23382 108.94346 0.00000 39.57918 32.51958 DYNA EXTERN> -172.70711 -1179.40656 0.00000 -147.25650 0.00000 DYNA PRESS> 0.00000 -141.04485 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 -998.37436 234.22253 -1232.59689 283.67302 DYNA PROP> 22.41046 -996.82087 241.93939 1.55349 43.84433 DYNA INTERN> 81.48165 111.34811 0.00000 40.95425 34.65919 DYNA EXTERN> -179.58012 -1172.70655 0.00000 -148.75343 0.00000 DYNA PRESS> 0.00000 -29.22956 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 -999.00311 233.74977 -1232.75289 283.10045 DYNA PROP> 21.45273 -996.83725 240.91513 2.16587 149.36484 DYNA INTERN> 80.39708 115.86674 0.00000 41.58273 35.21815 DYNA EXTERN> -172.67483 -1187.98959 0.00000 -145.15317 0.00000 DYNA PRESS> 0.00000 -99.57656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.08237 242.39136 -1241.47373 293.56650 AVER PROP> 21.17688 -996.76530 249.33968 2.31707 246.19361 AVER INTERN> 79.55447 110.91198 0.00000 38.45616 35.35525 AVER EXTERN> -178.07681 -1177.37129 0.00000 -150.30347 0.00000 AVER PRESS> 0.00000 -164.12907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 378.00000 0.34527 8.52691 8.72119 10.32716 FLUC PROP> 0.60323 0.07455 8.32337 0.36718 283.45036 FLUC INTERN> 6.06606 7.30290 0.00000 5.62573 4.30573 FLUC EXTERN> 7.39147 7.06615 0.00000 3.12262 0.00000 FLUC PRESS> 0.00000 188.96691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.45028538E-05 4.45028538E-05 E AT STEP 0 : -996.78757 -996.78757 CORR. COEFFICIENT : 0.17232536 0.17232536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00311 233.74977 -1232.75289 283.10045 DYNA PROP> 21.45273 -995.40037 240.91513 3.60274 149.36484 DYNA INTERN> 80.39708 115.86674 0.00000 41.58273 35.21815 DYNA EXTERN> -172.67483 -1187.98959 0.00000 -145.15317 0.00000 DYNA PRESS> 0.00000 -99.57656 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 -1000.24819 264.40394 -1264.65213 320.22651 DYNA PROP> 19.19322 -996.69201 270.27118 3.55618 -17.65174 DYNA INTERN> 64.98622 102.59503 0.00000 31.81834 33.21983 DYNA EXTERN> -181.52842 -1170.92971 0.00000 -144.81340 0.00000 DYNA PRESS> 0.00000 11.76783 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 -999.10703 243.39428 -1242.50131 294.78116 DYNA PROP> 21.11728 -996.86728 250.11760 2.23975 533.30284 DYNA INTERN> 82.83444 111.75975 0.00000 36.23353 34.02303 DYNA EXTERN> -180.40752 -1182.88040 0.00000 -144.06414 0.00000 DYNA PRESS> 0.00000 -355.53522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.10703 243.39428 -1242.50131 294.78116 DYNA PROP> 21.11728 -997.96242 250.11760 1.14461 533.30284 DYNA INTERN> 82.83444 111.75975 0.00000 36.23353 34.02303 DYNA EXTERN> -180.40752 -1182.88040 0.00000 -144.06414 0.00000 DYNA PRESS> 0.00000 -355.53522 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 -998.82886 233.34593 -1232.17479 282.61134 DYNA PROP> 20.88303 -996.72058 240.41474 2.10828 453.21564 DYNA INTERN> 83.78954 122.74177 0.00000 39.11034 29.42542 DYNA EXTERN> -184.65133 -1179.01499 0.00000 -143.57554 0.00000 DYNA PRESS> 0.00000 -302.14376 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 -999.13274 237.34217 -1236.47490 287.45129 DYNA PROP> 20.32374 -996.79659 244.25548 2.33615 475.04420 DYNA INTERN> 78.73388 117.14706 0.00000 34.09206 35.47376 DYNA EXTERN> -179.79884 -1177.83137 0.00000 -144.29146 0.00000 DYNA PRESS> 0.00000 -316.69613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.13274 237.34217 -1236.47490 287.45129 DYNA PROP> 20.32374 -997.23246 244.25548 1.90027 475.04420 DYNA INTERN> 78.73388 117.14706 0.00000 34.09206 35.47376 DYNA EXTERN> -179.79884 -1177.83137 0.00000 -144.29146 0.00000 DYNA PRESS> 0.00000 -316.69613 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 -998.75135 243.23042 -1241.98177 294.58270 DYNA PROP> 21.18519 -996.79706 250.44184 1.95429 463.59953 DYNA INTERN> 83.49628 107.41975 0.00000 33.87788 43.00999 DYNA EXTERN> -186.26865 -1178.21826 0.00000 -145.29875 0.00000 DYNA PRESS> 0.00000 -309.06635 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 -999.19679 242.71373 -1241.91052 293.95693 DYNA PROP> 20.31388 -996.77022 249.45964 2.42657 -121.00379 DYNA INTERN> 73.15197 116.02550 0.00000 35.61922 28.92671 DYNA EXTERN> -181.75394 -1165.75948 0.00000 -148.12051 0.00000 DYNA PRESS> 0.00000 80.66919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03584 OLD TEMPERATURE - 293.9569 NEW TEMPERATURE - 315.4033 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9901596 VELOCITY : -9.89361980E-15 -1.69615914E-14 -2.42240531E-03 ANGULAR MOMENTUM : -267.20585 -40.877288 4.38945777E-10 KINETIC ENERGY : 1.03194470E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.72236 260.18816 -1241.91052 315.12067 DYNA PROP> 20.31388 -979.46857 266.93963 2.25379 -118.71701 DYNA INTERN> 73.15197 116.02550 0.00000 35.61922 28.92671 DYNA EXTERN> -181.75394 -1165.75948 0.00000 -148.12051 0.00000 DYNA PRESS> 0.00000 79.14467 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 -980.89444 242.46627 -1223.36071 293.65723 DYNA PROP> 21.93995 -978.96736 250.11322 1.92708 422.26009 DYNA INTERN> 87.77875 114.78349 0.00000 41.72215 35.22880 DYNA EXTERN> -176.00098 -1177.16456 0.00000 -149.70836 0.00000 DYNA PRESS> 0.00000 -281.50673 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 -981.82926 256.94218 -1238.77144 311.18938 DYNA PROP> 20.48666 -978.94788 263.54194 2.88138 318.20272 DYNA INTERN> 79.54340 111.83066 0.00000 43.58387 34.31733 DYNA EXTERN> -177.70827 -1182.16779 0.00000 -148.17064 0.00000 DYNA PRESS> 0.00000 -212.13514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99045 OLD TEMPERATURE - 311.1894 NEW TEMPERATURE - 305.2720 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -1.9940185 VELOCITY : 4.34993133E-15 -1.94407729E-15 -1.31200323E-03 ANGULAR MOMENTUM : 48.064079 94.857091 -3.03420050E-11 KINETIC ENERGY : 3.02714075E-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> 189800 379.60000 -986.73850 252.03294 -1238.77144 305.24367 DYNA PROP> 20.48666 -984.53871 258.63080 2.19979 317.49236 DYNA INTERN> 79.54340 111.83066 0.00000 43.58387 34.31733 DYNA EXTERN> -177.70827 -1182.16779 0.00000 -148.17064 0.00000 DYNA PRESS> 0.00000 -211.66157 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 -986.52225 258.04840 -1244.57065 312.52915 DYNA PROP> 20.66246 -983.98695 264.84860 2.53530 336.95333 DYNA INTERN> 74.25482 105.60188 0.00000 44.63127 40.80217 DYNA EXTERN> -185.71957 -1179.27194 0.00000 -144.86928 0.00000 DYNA PRESS> 0.00000 -224.63555 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 -986.51759 249.22995 -1235.74755 301.84890 DYNA PROP> 20.91954 -984.02670 256.27587 2.49089 233.00318 DYNA INTERN> 77.25838 114.21609 0.00000 34.61726 40.08583 DYNA EXTERN> -178.17764 -1179.37474 0.00000 -144.37273 0.00000 DYNA PRESS> 0.00000 -155.33545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.99801 243.92780 -1236.92581 295.42732 AVER PROP> 21.08016 -990.66886 250.91468 2.32916 264.11638 AVER INTERN> 78.73404 113.37607 0.00000 38.60741 35.06512 AVER EXTERN> -178.43211 -1178.67946 0.00000 -145.59688 0.00000 AVER PRESS> 0.00000 -176.07758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 380.00000 7.62624 9.36211 9.75606 11.33869 FLUC PROP> 0.68297 7.65841 9.17537 0.43171 260.67060 FLUC INTERN> 6.19537 7.29825 0.00000 4.04124 4.22794 FLUC EXTERN> 7.57178 6.52768 0.00000 2.18834 0.00000 FLUC PRESS> 0.00000 173.78040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08447408E-02 2.08447408E-02 E AT STEP 0 : -1001.1017 -1001.1017 CORR. COEFFICIENT : 0.78571840 0.78571840 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.51759 249.22995 -1235.74755 301.84890 DYNA PROP> 20.91954 -982.58977 256.27587 3.92782 233.00318 DYNA INTERN> 77.25838 114.21609 0.00000 34.61726 40.08583 DYNA EXTERN> -178.17764 -1179.37474 0.00000 -144.37273 0.00000 DYNA PRESS> 0.00000 -155.33545 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 -986.64159 251.26450 -1237.90609 304.31299 DYNA PROP> 20.93437 -983.86907 258.16665 2.77251 203.27988 DYNA INTERN> 76.91524 112.17045 0.00000 37.62112 42.11773 DYNA EXTERN> -168.64626 -1195.41043 0.00000 -142.67394 0.00000 DYNA PRESS> 0.00000 -135.51992 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 -987.17913 257.32197 -1244.50110 311.64935 DYNA PROP> 19.73679 -983.95337 263.57258 3.22576 349.89414 DYNA INTERN> 71.57969 107.82868 0.00000 37.75303 37.99092 DYNA EXTERN> -162.92769 -1191.97462 0.00000 -144.75112 0.00000 DYNA PRESS> 0.00000 -233.26276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.17913 257.32197 -1244.50110 311.64935 DYNA PROP> 19.73679 -987.16798 263.57258 0.01115 349.89414 DYNA INTERN> 71.57969 107.82868 0.00000 37.75303 37.99092 DYNA EXTERN> -162.92769 -1191.97462 0.00000 -144.75112 0.00000 DYNA PRESS> 0.00000 -233.26276 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 -985.82959 248.21111 -1234.04070 300.61495 DYNA PROP> 21.46046 -983.85036 255.32239 1.97923 16.89484 DYNA INTERN> 85.17268 112.80704 0.00000 39.18395 29.10919 DYNA EXTERN> -187.66869 -1168.69561 0.00000 -143.94925 0.00000 DYNA PRESS> 0.00000 -11.26323 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 -985.94465 249.32614 -1235.27078 301.96539 DYNA PROP> 21.48688 -984.04127 256.53403 1.90338 659.94633 DYNA INTERN> 86.42753 113.06167 0.00000 37.24603 29.25963 DYNA EXTERN> -166.87265 -1185.56386 0.00000 -148.82913 0.00000 DYNA PRESS> 0.00000 -439.96422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.94465 249.32614 -1235.27078 301.96539 DYNA PROP> 21.48688 -982.59210 256.53403 3.35254 659.94633 DYNA INTERN> 86.42753 113.06167 0.00000 37.24603 29.25963 DYNA EXTERN> -166.87265 -1185.56386 0.00000 -148.82913 0.00000 DYNA PRESS> 0.00000 -439.96422 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 -985.78632 238.16054 -1223.94686 288.44245 DYNA PROP> 21.13978 -984.01094 245.35669 1.77538 456.13755 DYNA INTERN> 83.61347 122.25954 0.00000 37.81117 32.33574 DYNA EXTERN> -169.72266 -1181.10812 0.00000 -149.13601 0.00000 DYNA PRESS> 0.00000 -304.09170 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 -985.68453 237.44528 -1223.12981 287.57617 DYNA PROP> 20.85098 -984.04461 244.61796 1.63992 296.17779 DYNA INTERN> 73.60741 130.48335 0.00000 38.03541 33.35598 DYNA EXTERN> -172.28941 -1177.03165 0.00000 -149.29091 0.00000 DYNA PRESS> 0.00000 -197.45186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.68453 237.44528 -1223.12981 287.57617 DYNA PROP> 20.85098 -983.68264 244.61796 2.00189 296.17779 DYNA INTERN> 73.60741 130.48335 0.00000 38.03541 33.35598 DYNA EXTERN> -172.28941 -1177.03165 0.00000 -149.29091 0.00000 DYNA PRESS> 0.00000 -197.45186 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 -986.73652 256.56937 -1243.30590 310.73786 DYNA PROP> 19.36765 -983.92094 262.66414 2.81558 253.28091 DYNA INTERN> 68.97775 123.67379 0.00000 40.75408 32.32725 DYNA EXTERN> -186.40939 -1169.71047 0.00000 -152.91891 0.00000 DYNA PRESS> 0.00000 -168.85394 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 -986.31557 263.62746 -1249.94303 319.28609 DYNA PROP> 20.10988 -983.94578 270.28632 2.36978 -175.86591 DYNA INTERN> 70.92985 109.18758 0.00000 38.43929 36.39478 DYNA EXTERN> -174.80423 -1179.99576 0.00000 -150.09453 0.00000 DYNA PRESS> 0.00000 117.24394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.31557 263.62746 -1249.94303 319.28609 DYNA PROP> 20.10988 -983.43661 270.28632 2.87896 -175.86591 DYNA INTERN> 70.92985 109.18758 0.00000 38.43929 36.39478 DYNA EXTERN> -174.80423 -1179.99576 0.00000 -150.09453 0.00000 DYNA PRESS> 0.00000 117.24394 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 -986.39058 261.28237 -1247.67295 316.44590 DYNA PROP> 19.97601 -983.88925 267.63365 2.50133 155.10342 DYNA INTERN> 72.50155 98.15943 0.00000 41.60573 35.65210 DYNA EXTERN> -174.15186 -1173.86576 0.00000 -147.57415 0.00000 DYNA PRESS> 0.00000 -103.40228 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 -986.26803 242.48809 -1228.75612 293.68365 DYNA PROP> 20.61292 -983.77177 249.13807 2.49626 794.91531 DYNA INTERN> 81.81232 106.89317 0.00000 50.87216 35.98328 DYNA EXTERN> -187.41326 -1170.38353 0.00000 -146.52025 0.00000 DYNA PRESS> 0.00000 -529.94354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.22701 249.21034 -1235.43734 301.82514 AVER PROP> 20.86794 -983.95116 256.03605 2.27585 250.73430 AVER INTERN> 79.67769 113.60392 0.00000 38.77164 35.77682 AVER EXTERN> -174.83463 -1180.81523 0.00000 -147.61756 0.00000 AVER PRESS> 0.00000 -167.15620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 382.00000 0.38533 8.18656 8.44221 9.91496 FLUC PROP> 0.62909 0.07404 7.94148 0.41295 270.77269 FLUC INTERN> 6.30177 6.44989 0.00000 3.77748 4.08290 FLUC EXTERN> 7.48923 7.19822 0.00000 2.81284 0.00000 FLUC PRESS> 0.00000 180.51513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.80496172E-05 4.80496172E-05 E AT STEP 0 : -983.97521 -983.97521 CORR. COEFFICIENT : 0.18734578 0.18734578 VELOCITIES HAVE BEEN SCALED - 0.98539 OLD TEMPERATURE - 293.6836 NEW TEMPERATURE - 285.1637 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667917E-02 -1.36533821E-02 -2.0665902 VELOCITY : 1.28912387E-14 3.93209423E-15 -2.82949984E-03 ANGULAR MOMENTUM : 261.58123 373.94953 -2.72455410E-10 KINETIC ENERGY : 1.40793354E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.71266 235.04345 -1228.75612 284.66726 DYNA PROP> 20.61292 -991.49550 241.69116 2.21716 793.88039 DYNA INTERN> 81.81232 106.89317 0.00000 50.87216 35.98328 DYNA EXTERN> -187.41326 -1170.38353 0.00000 -146.52025 0.00000 DYNA PRESS> 0.00000 -529.25360 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 -993.93920 264.27146 -1258.21066 320.06606 DYNA PROP> 20.76346 -991.42219 270.89423 2.51701 133.12861 DYNA INTERN> 73.19843 108.88994 0.00000 38.63383 29.49167 DYNA EXTERN> -178.05964 -1183.03456 0.00000 -147.33033 0.00000 DYNA PRESS> 0.00000 -88.75241 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 -994.28038 266.84553 -1261.12591 323.18358 DYNA PROP> 19.81827 -991.38138 273.07462 2.89900 -419.99489 DYNA INTERN> 65.94174 105.27924 0.00000 33.79676 31.43971 DYNA EXTERN> -157.93447 -1191.54199 0.00000 -148.10689 0.00000 DYNA PRESS> 0.00000 279.99659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28038 266.84553 -1261.12591 323.18358 DYNA PROP> 19.81827 -991.26821 273.07462 3.01218 -419.99489 DYNA INTERN> 65.94174 105.27924 0.00000 33.79676 31.43971 DYNA EXTERN> -157.93447 -1191.54199 0.00000 -148.10689 0.00000 DYNA PRESS> 0.00000 279.99659 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 -994.12319 257.95019 -1252.07337 312.41020 DYNA PROP> 20.24373 -991.32959 264.26166 2.79360 516.70285 DYNA INTERN> 73.37891 100.94486 0.00000 43.85925 37.14073 DYNA EXTERN> -189.81689 -1169.97430 0.00000 -147.60593 0.00000 DYNA PRESS> 0.00000 -344.46857 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 -993.55466 233.62563 -1227.18029 282.95010 DYNA PROP> 21.12143 -991.38063 240.32790 2.17402 2.53988 DYNA INTERN> 84.11585 110.35965 0.00000 37.92801 34.42469 DYNA EXTERN> -179.09550 -1167.54864 0.00000 -147.36434 0.00000 DYNA PRESS> 0.00000 -1.69326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.55466 233.62563 -1227.18029 282.95010 DYNA PROP> 21.12143 -989.79857 240.32790 3.75608 2.53988 DYNA INTERN> 84.11585 110.35965 0.00000 37.92801 34.42469 DYNA EXTERN> -179.09550 -1167.54864 0.00000 -147.36434 0.00000 DYNA PRESS> 0.00000 -1.69326 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 -993.61715 240.44645 -1234.06359 291.21096 DYNA PROP> 20.92933 -991.34473 247.14418 2.27242 398.04443 DYNA INTERN> 79.67278 105.25253 0.00000 37.37010 35.33195 DYNA EXTERN> -183.03245 -1162.04317 0.00000 -146.61534 0.00000 DYNA PRESS> 0.00000 -265.36296 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 -994.02910 256.65548 -1250.68457 310.84214 DYNA PROP> 20.00904 -991.31053 262.88547 2.71857 103.37534 DYNA INTERN> 74.02692 108.52090 0.00000 41.36656 38.83073 DYNA EXTERN> -185.77680 -1178.77412 0.00000 -148.87877 0.00000 DYNA PRESS> 0.00000 -68.91689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02910 256.65548 -1250.68457 310.84214 DYNA PROP> 20.00904 -993.65812 262.88547 0.37098 103.37534 DYNA INTERN> 74.02692 108.52090 0.00000 41.36656 38.83073 DYNA EXTERN> -185.77680 -1178.77412 0.00000 -148.87877 0.00000 DYNA PRESS> 0.00000 -68.91689 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 -993.77095 257.99322 -1251.76417 312.46232 DYNA PROP> 20.14127 -991.37380 264.35026 2.39714 -24.94184 DYNA INTERN> 68.76959 115.66196 0.00000 40.82560 43.31008 DYNA EXTERN> -185.11804 -1188.50856 0.00000 -146.70478 0.00000 DYNA PRESS> 0.00000 16.62789 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 -993.52376 244.94795 -1238.47171 296.66286 DYNA PROP> 20.93195 -991.44366 251.65914 2.08009 309.17083 DYNA INTERN> 77.59730 105.99685 0.00000 41.17500 37.87999 DYNA EXTERN> -180.67729 -1171.89615 0.00000 -148.54741 0.00000 DYNA PRESS> 0.00000 -206.11389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.52376 244.94795 -1238.47171 296.66286 DYNA PROP> 20.93195 -991.72798 251.65914 1.79578 309.17083 DYNA INTERN> 77.59730 105.99685 0.00000 41.17500 37.87999 DYNA EXTERN> -180.67729 -1171.89615 0.00000 -148.54741 0.00000 DYNA PRESS> 0.00000 -206.11389 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 -993.84038 253.53741 -1247.37779 307.06577 DYNA PROP> 20.40690 -991.38312 259.78882 2.45726 669.94499 DYNA INTERN> 89.82759 98.67602 0.00000 43.93381 34.05042 DYNA EXTERN> -183.76390 -1181.28126 0.00000 -148.82047 0.00000 DYNA PRESS> 0.00000 -446.62999 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 -993.11504 244.50041 -1237.61545 296.12083 DYNA PROP> 20.74394 -991.33448 251.38060 1.78055 490.31675 DYNA INTERN> 80.92728 107.02959 0.00000 43.20746 34.93994 DYNA EXTERN> -179.57738 -1178.45846 0.00000 -145.68386 0.00000 DYNA PRESS> 0.00000 -326.87783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.63254 245.76125 -1239.39378 297.64786 AVER PROP> 20.71879 -991.40223 252.45619 2.23031 261.25250 AVER INTERN> 77.88460 111.55826 0.00000 39.53727 36.12741 AVER EXTERN> -179.51443 -1176.80386 0.00000 -148.18303 0.00000 AVER PRESS> 0.00000 -174.16833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 384.00000 0.32335 8.32621 8.51819 10.08409 FLUC PROP> 0.55114 0.05863 8.14562 0.34444 281.89079 FLUC INTERN> 5.72624 6.77163 0.00000 4.62364 4.36788 FLUC EXTERN> 7.43496 7.55691 0.00000 1.41159 0.00000 FLUC PRESS> 0.00000 187.92719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03895904E-04 1.03895904E-04 E AT STEP 0 : -991.45423 -991.45423 CORR. COEFFICIENT : 0.51156905 0.51156905 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.11504 244.50041 -1237.61545 296.12083 DYNA PROP> 20.74394 -990.80079 251.38060 2.31425 490.31675 DYNA INTERN> 80.92728 107.02959 0.00000 43.20746 34.93994 DYNA EXTERN> -179.57738 -1178.45846 0.00000 -145.68386 0.00000 DYNA PRESS> 0.00000 -326.87783 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 -993.31492 234.66326 -1227.97818 284.20680 DYNA PROP> 20.49556 -991.26504 241.42341 2.04988 -22.85461 DYNA INTERN> 77.60461 123.99224 0.00000 43.77605 45.30035 DYNA EXTERN> -181.20786 -1193.22271 0.00000 -144.22086 0.00000 DYNA PRESS> 0.00000 15.23641 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 -993.28965 237.79616 -1231.08581 288.00114 DYNA PROP> 20.51926 -991.37309 244.75584 1.91655 1.22548 DYNA INTERN> 67.68887 124.27530 0.00000 49.36232 38.31536 DYNA EXTERN> -183.70985 -1176.63223 0.00000 -150.38559 0.00000 DYNA PRESS> 0.00000 -0.81698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28965 237.79616 -1231.08581 288.00114 DYNA PROP> 20.51926 -989.37436 244.75584 3.91529 1.22548 DYNA INTERN> 67.68887 124.27530 0.00000 49.36232 38.31536 DYNA EXTERN> -183.70985 -1176.63223 0.00000 -150.38559 0.00000 DYNA PRESS> 0.00000 -0.81698 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 -993.73373 243.53151 -1237.26524 294.94736 DYNA PROP> 19.75568 -991.40115 249.95144 2.33258 175.87829 DYNA INTERN> 72.45669 118.32108 0.00000 39.16819 38.96118 DYNA EXTERN> -180.36522 -1174.28886 0.00000 -151.51830 0.00000 DYNA PRESS> 0.00000 -117.25219 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 -993.39930 240.58143 -1233.98074 291.37445 DYNA PROP> 20.76440 -991.43871 247.57142 1.96059 243.23647 DYNA INTERN> 71.90426 117.75433 0.00000 37.81274 34.40730 DYNA EXTERN> -183.05366 -1163.92809 0.00000 -148.87763 0.00000 DYNA PRESS> 0.00000 -162.15765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.39930 240.58143 -1233.98074 291.37445 DYNA PROP> 20.76440 -991.08146 247.57142 2.31784 243.23647 DYNA INTERN> 71.90426 117.75433 0.00000 37.81274 34.40730 DYNA EXTERN> -183.05366 -1163.92809 0.00000 -148.87763 0.00000 DYNA PRESS> 0.00000 -162.15765 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 -994.02592 245.19649 -1239.22241 296.96387 DYNA PROP> 20.44562 -991.47553 251.66336 2.55039 95.56765 DYNA INTERN> 83.83274 122.07591 0.00000 32.87135 28.04242 DYNA EXTERN> -174.45785 -1184.69536 0.00000 -146.89162 0.00000 DYNA PRESS> 0.00000 -63.71176 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 -993.37496 242.53130 -1235.90626 293.73598 DYNA PROP> 21.01780 -991.48360 249.50349 1.89136 661.82885 DYNA INTERN> 86.38051 114.21140 0.00000 34.64262 36.61660 DYNA EXTERN> -181.82759 -1180.51700 0.00000 -145.41281 0.00000 DYNA PRESS> 0.00000 -441.21923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.37496 242.53130 -1235.90626 293.73598 DYNA PROP> 21.01780 -992.25276 249.50349 1.12221 661.82885 DYNA INTERN> 86.38051 114.21140 0.00000 34.64262 36.61660 DYNA EXTERN> -181.82759 -1180.51700 0.00000 -145.41281 0.00000 DYNA PRESS> 0.00000 -441.21923 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 -994.12227 261.32096 -1255.44324 316.49263 DYNA PROP> 19.99372 -991.35271 267.59196 2.76956 357.50017 DYNA INTERN> 74.31033 108.00375 0.00000 46.29896 33.57249 DYNA EXTERN> -174.42625 -1200.09344 0.00000 -143.10907 0.00000 DYNA PRESS> 0.00000 -238.33345 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 -993.26527 241.01934 -1234.28460 291.90481 DYNA PROP> 20.52101 -991.38983 247.92525 1.87543 461.53747 DYNA INTERN> 79.02056 121.03830 0.00000 34.45733 35.93200 DYNA EXTERN> -181.50962 -1177.90813 0.00000 -145.31504 0.00000 DYNA PRESS> 0.00000 -307.69165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26527 241.01934 -1234.28460 291.90481 DYNA PROP> 20.52101 -991.84356 247.92525 1.42170 461.53747 DYNA INTERN> 79.02056 121.03830 0.00000 34.45733 35.93200 DYNA EXTERN> -181.50962 -1177.90813 0.00000 -145.31504 0.00000 DYNA PRESS> 0.00000 -307.69165 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 -993.90424 248.02830 -1241.93254 300.39354 DYNA PROP> 20.55504 -991.33441 254.53213 2.56982 370.96215 DYNA INTERN> 75.28118 119.97833 0.00000 43.21613 34.50984 DYNA EXTERN> -177.89771 -1188.98477 0.00000 -148.03553 0.00000 DYNA PRESS> 0.00000 -247.30810 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 -993.70149 244.70062 -1238.40211 296.36330 DYNA PROP> 21.64143 -991.36790 251.76196 2.33360 9.64431 DYNA INTERN> 80.78939 118.00543 0.00000 41.82694 27.74258 DYNA EXTERN> -162.54400 -1195.97814 0.00000 -148.24430 0.00000 DYNA PRESS> 0.00000 -6.42954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.61610 245.87641 -1239.49251 297.78733 AVER PROP> 20.59964 -991.38722 252.56232 2.22888 235.33410 AVER INTERN> 77.56663 114.73459 0.00000 39.46771 36.03070 AVER EXTERN> -176.23030 -1184.27963 0.00000 -146.78221 0.00000 AVER PRESS> 0.00000 -156.88940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 386.00000 0.37887 8.40187 8.64169 10.17572 FLUC PROP> 0.64436 0.08820 8.17492 0.40282 251.49967 FLUC INTERN> 5.88922 7.50666 0.00000 5.19639 4.13306 FLUC EXTERN> 6.34121 7.10638 0.00000 2.66418 0.00000 FLUC PRESS> 0.00000 167.66644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.06862914E-05 -6.06862914E-05 E AT STEP 0 : -991.35685 -991.35685 CORR. COEFFICIENT : -0.19863436 -0.19863436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70149 244.70062 -1238.40211 296.36330 DYNA PROP> 21.64143 -991.01227 251.76196 2.68922 9.64431 DYNA INTERN> 80.78939 118.00543 0.00000 41.82694 27.74258 DYNA EXTERN> -162.54400 -1195.97814 0.00000 -148.24430 0.00000 DYNA PRESS> 0.00000 -6.42954 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 -994.63206 251.21808 -1245.85014 304.25677 DYNA PROP> 20.36980 -991.43339 257.84039 3.19867 677.34524 DYNA INTERN> 78.30973 110.37827 0.00000 40.30111 37.50902 DYNA EXTERN> -178.03070 -1180.86426 0.00000 -153.45331 0.00000 DYNA PRESS> 0.00000 -451.56349 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 -994.27079 265.42178 -1259.69256 321.45924 DYNA PROP> 20.54069 -991.47409 272.17459 2.79670 504.67738 DYNA INTERN> 74.09316 113.21982 0.00000 35.56445 27.50863 DYNA EXTERN> -180.69700 -1179.70731 0.00000 -149.67431 0.00000 DYNA PRESS> 0.00000 -336.45158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27079 265.42178 -1259.69256 321.45924 DYNA PROP> 20.54069 -993.44214 272.17459 0.82864 504.67738 DYNA INTERN> 74.09316 113.21982 0.00000 35.56445 27.50863 DYNA EXTERN> -180.69700 -1179.70731 0.00000 -149.67431 0.00000 DYNA PRESS> 0.00000 -336.45158 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 -994.02958 248.29043 -1242.32001 300.71102 DYNA PROP> 21.26182 -991.42803 255.34006 2.60155 -117.64868 DYNA INTERN> 72.40880 118.13684 0.00000 41.58240 32.41802 DYNA EXTERN> -169.33480 -1190.05805 0.00000 -147.47323 0.00000 DYNA PRESS> 0.00000 78.43246 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 -993.77114 237.22921 -1231.00035 287.31449 DYNA PROP> 20.88475 -991.62086 244.41959 2.15028 24.01692 DYNA INTERN> 77.07509 124.32991 0.00000 39.34249 37.27863 DYNA EXTERN> -176.01550 -1180.88822 0.00000 -152.12274 0.00000 DYNA PRESS> 0.00000 -16.01128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77114 237.22921 -1231.00035 287.31449 DYNA PROP> 20.88475 -991.76714 244.41959 2.00400 24.01692 DYNA INTERN> 77.07509 124.32991 0.00000 39.34249 37.27863 DYNA EXTERN> -176.01550 -1180.88822 0.00000 -152.12274 0.00000 DYNA PRESS> 0.00000 -16.01128 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 -994.00306 251.12466 -1245.12772 304.14362 DYNA PROP> 20.96125 -991.55210 258.24108 2.45096 200.01957 DYNA INTERN> 78.09641 118.28873 0.00000 32.58594 31.19984 DYNA EXTERN> -156.46225 -1195.26414 0.00000 -153.57225 0.00000 DYNA PRESS> 0.00000 -133.34638 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 -993.26642 237.24516 -1230.51158 287.33380 DYNA PROP> 21.79939 -991.46857 244.82459 1.79785 325.57646 DYNA INTERN> 88.96747 107.21757 0.00000 42.97846 39.36352 DYNA EXTERN> -161.79221 -1196.00260 0.00000 -151.24379 0.00000 DYNA PRESS> 0.00000 -217.05097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26642 237.24516 -1230.51158 287.33380 DYNA PROP> 21.79939 -990.91914 244.82459 2.34729 325.57646 DYNA INTERN> 88.96747 107.21757 0.00000 42.97846 39.36352 DYNA EXTERN> -161.79221 -1196.00260 0.00000 -151.24379 0.00000 DYNA PRESS> 0.00000 -217.05097 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 -993.02128 238.72769 -1231.74897 289.12933 DYNA PROP> 22.14337 -991.51479 246.72687 1.50650 77.67938 DYNA INTERN> 80.38409 120.17434 0.00000 38.41864 31.40718 DYNA EXTERN> -160.82446 -1194.19369 0.00000 -147.11508 0.00000 DYNA PRESS> 0.00000 -51.78625 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 -992.80315 227.40977 -1220.21292 275.42191 DYNA PROP> 22.78787 -991.44100 235.59459 1.36214 -134.26415 DYNA INTERN> 80.96644 123.42255 0.00000 39.53742 37.81124 DYNA EXTERN> -169.68386 -1185.94329 0.00000 -146.32342 0.00000 DYNA PRESS> 0.00000 89.50944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.80315 227.40977 -1220.21292 275.42191 DYNA PROP> 22.78787 -991.40090 235.59459 1.40225 -134.26415 DYNA INTERN> 80.96644 123.42255 0.00000 39.53742 37.81124 DYNA EXTERN> -169.68386 -1185.94329 0.00000 -146.32342 0.00000 DYNA PRESS> 0.00000 89.50944 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 -993.31682 248.02892 -1241.34574 300.39430 DYNA PROP> 22.47238 -991.45923 255.73949 1.85759 426.60034 DYNA INTERN> 89.48756 113.66718 0.00000 40.37712 29.93649 DYNA EXTERN> -185.42886 -1180.01069 0.00000 -149.37454 0.00000 DYNA PRESS> 0.00000 -284.40023 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 -993.84730 258.38278 -1252.23008 312.93413 DYNA PROP> 21.06720 -991.42476 265.50231 2.42254 389.76934 DYNA INTERN> 78.03562 104.90177 0.00000 39.05872 33.49112 DYNA EXTERN> -177.19123 -1182.78206 0.00000 -147.74401 0.00000 DYNA PRESS> 0.00000 -259.84623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.85388 246.41696 -1240.27084 298.44201 AVER PROP> 21.36975 -991.46654 253.58141 2.38734 259.72867 AVER INTERN> 80.72456 112.88915 0.00000 39.06416 34.12040 AVER EXTERN> -172.86269 -1184.21541 0.00000 -149.99101 0.00000 AVER PRESS> 0.00000 -173.15245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 388.00000 0.39257 8.54976 8.80798 10.35484 FLUC PROP> 0.60924 0.08125 8.31265 0.42145 282.16609 FLUC INTERN> 6.39425 6.85909 0.00000 3.95328 4.22313 FLUC EXTERN> 8.34398 7.49505 0.00000 2.23807 0.00000 FLUC PRESS> 0.00000 188.11072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24007268E-04 1.24007268E-04 E AT STEP 0 : -991.52860 -991.52860 CORR. COEFFICIENT : 0.44057315 0.44057315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84730 258.38278 -1252.23008 312.93413 DYNA PROP> 21.06720 -993.64110 265.50231 0.20620 389.76934 DYNA INTERN> 78.03562 104.90177 0.00000 39.05872 33.49112 DYNA EXTERN> -177.19123 -1182.78206 0.00000 -147.74401 0.00000 DYNA PRESS> 0.00000 -259.84623 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 -993.64546 244.49950 -1238.14496 296.11973 DYNA PROP> 21.25931 -991.38748 251.81877 2.25798 414.90484 DYNA INTERN> 79.79259 114.08916 0.00000 42.71025 24.34753 DYNA EXTERN> -176.86327 -1172.82442 0.00000 -149.39681 0.00000 DYNA PRESS> 0.00000 -276.60323 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 -993.14879 231.54308 -1224.69186 280.42786 DYNA PROP> 22.10233 -991.48209 239.44055 1.66670 52.83102 DYNA INTERN> 83.71167 117.77012 0.00000 42.31827 38.62639 DYNA EXTERN> -178.05852 -1178.84052 0.00000 -150.21926 0.00000 DYNA PRESS> 0.00000 -35.22068 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> 194200 388.40000 -993.14879 231.54308 -1224.69186 280.42786 DYNA PROP> 22.10233 -990.23060 239.44055 2.91818 52.83102 DYNA INTERN> 83.71167 117.77012 0.00000 42.31827 38.62639 DYNA EXTERN> -178.05852 -1178.84052 0.00000 -150.21926 0.00000 DYNA PRESS> 0.00000 -35.22068 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 -993.41310 235.90427 -1229.31737 285.70982 DYNA PROP> 22.32584 -991.41992 243.57381 1.99317 119.86875 DYNA INTERN> 83.25253 113.60252 0.00000 44.76353 36.13780 DYNA EXTERN> -189.74427 -1166.81129 0.00000 -150.51820 0.00000 DYNA PRESS> 0.00000 -79.91250 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 -993.82547 246.85700 -1240.68248 298.97496 DYNA PROP> 21.67463 -991.33332 254.11954 2.49215 770.32977 DYNA INTERN> 81.09430 115.01424 0.00000 30.68848 38.22093 DYNA EXTERN> -179.42252 -1177.90787 0.00000 -148.37004 0.00000 DYNA PRESS> 0.00000 -513.55318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.82547 246.85700 -1240.68248 298.97496 DYNA PROP> 21.67463 -990.50451 254.11954 3.32096 770.32977 DYNA INTERN> 81.09430 115.01424 0.00000 30.68848 38.22093 DYNA EXTERN> -179.42252 -1177.90787 0.00000 -148.37004 0.00000 DYNA PRESS> 0.00000 -513.55318 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 -993.39050 245.33558 -1238.72608 297.13232 DYNA PROP> 22.37677 -991.37305 252.92259 2.01745 319.67554 DYNA INTERN> 84.37620 113.95957 0.00000 37.08725 43.51571 DYNA EXTERN> -184.84812 -1185.79447 0.00000 -147.02221 0.00000 DYNA PRESS> 0.00000 -213.11703 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 -992.54471 227.76490 -1220.30962 275.85202 DYNA PROP> 23.29922 -991.44555 236.12336 1.09916 -47.54469 DYNA INTERN> 91.19314 108.37148 0.00000 42.36475 41.04038 DYNA EXTERN> -172.36348 -1185.73969 0.00000 -145.17620 0.00000 DYNA PRESS> 0.00000 31.69646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.54471 227.76490 -1220.30962 275.85202 DYNA PROP> 23.29922 -992.33097 236.12336 0.21374 -47.54469 DYNA INTERN> 91.19314 108.37148 0.00000 42.36475 41.04038 DYNA EXTERN> -172.36348 -1185.73969 0.00000 -145.17620 0.00000 DYNA PRESS> 0.00000 31.69646 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 -993.05708 233.61110 -1226.66817 282.93249 DYNA PROP> 22.25340 -991.39375 241.53919 1.66333 272.22892 DYNA INTERN> 85.82231 124.60904 0.00000 42.26247 33.13095 DYNA EXTERN> -168.40647 -1198.36339 0.00000 -145.72309 0.00000 DYNA PRESS> 0.00000 -181.48595 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 -994.02600 246.95624 -1240.98224 299.09515 DYNA PROP> 21.63377 -991.21182 253.96342 2.81418 338.54129 DYNA INTERN> 79.82910 117.24931 0.00000 36.59222 41.32188 DYNA EXTERN> -174.25557 -1195.00060 0.00000 -146.71859 0.00000 DYNA PRESS> 0.00000 -225.69419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02600 246.95624 -1240.98224 299.09515 DYNA PROP> 21.63377 -989.50261 253.96342 4.52339 338.54129 DYNA INTERN> 79.82910 117.24931 0.00000 36.59222 41.32188 DYNA EXTERN> -174.25557 -1195.00060 0.00000 -146.71859 0.00000 DYNA PRESS> 0.00000 -225.69419 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 -993.35125 225.86304 -1219.21429 273.54862 DYNA PROP> 22.42735 -991.39217 233.62168 1.95908 -406.16987 DYNA INTERN> 87.12945 110.95738 0.00000 35.17729 38.68966 DYNA EXTERN> -152.20231 -1191.49610 0.00000 -147.46966 0.00000 DYNA PRESS> 0.00000 270.77991 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 -992.76300 231.35443 -1224.11743 280.19939 DYNA PROP> 23.45948 -991.45863 239.80390 1.30437 841.98938 DYNA INTERN> 100.67645 114.93049 0.00000 40.77727 40.60963 DYNA EXTERN> -169.76088 -1201.55452 0.00000 -149.79587 0.00000 DYNA PRESS> 0.00000 -561.32625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.79051 245.58514 -1239.37564 297.43457 AVER PROP> 21.48010 -991.37258 252.83685 2.41793 253.10446 AVER INTERN> 80.31659 114.75791 0.00000 39.95751 34.57566 AVER EXTERN> -177.73067 -1182.96472 0.00000 -148.28791 0.00000 AVER PRESS> 0.00000 -168.73630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 390.00000 0.38565 8.31725 8.57142 10.07324 FLUC PROP> 0.64635 0.06612 8.06900 0.41800 251.28145 FLUC INTERN> 6.12277 7.46029 0.00000 4.45713 4.36396 FLUC EXTERN> 8.07859 8.48645 0.00000 1.65420 0.00000 FLUC PRESS> 0.00000 167.52097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13603342E-04 1.13603342E-04 E AT STEP 0 : -991.42944 -991.42944 CORR. COEFFICIENT : 0.49597905 0.49597905 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.76300 231.35443 -1224.11743 280.19939 DYNA PROP> 23.45948 -987.62743 239.80390 5.13557 841.98938 DYNA INTERN> 100.67645 114.93049 0.00000 40.77727 40.60963 DYNA EXTERN> -169.76088 -1201.55452 0.00000 -149.79587 0.00000 DYNA PRESS> 0.00000 -561.32625 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 -993.24891 234.80930 -1228.05820 284.38367 DYNA PROP> 22.63745 -991.43930 242.73455 1.80960 -6.84003 DYNA INTERN> 93.60751 109.41736 0.00000 32.02860 32.59367 DYNA EXTERN> -161.94678 -1184.99888 0.00000 -148.75969 0.00000 DYNA PRESS> 0.00000 4.56002 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 -993.48700 230.40248 -1223.88947 279.04645 DYNA PROP> 22.01318 -991.46095 238.03889 2.02604 168.74792 DYNA INTERN> 75.74602 123.40565 0.00000 38.34322 33.37680 DYNA EXTERN> -173.43294 -1169.80768 0.00000 -151.52055 0.00000 DYNA PRESS> 0.00000 -112.49861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48700 230.40248 -1223.88947 279.04645 DYNA PROP> 22.01318 -991.19835 238.03889 2.28864 168.74792 DYNA INTERN> 75.74602 123.40565 0.00000 38.34322 33.37680 DYNA EXTERN> -173.43294 -1169.80768 0.00000 -151.52055 0.00000 DYNA PRESS> 0.00000 -112.49861 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 -994.05030 241.25607 -1235.30638 292.19153 DYNA PROP> 21.50105 -991.39898 248.46090 2.65133 227.12613 DYNA INTERN> 83.20060 106.58890 0.00000 40.40556 37.69697 DYNA EXTERN> -176.72523 -1174.55997 0.00000 -151.91321 0.00000 DYNA PRESS> 0.00000 -151.41742 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 -994.06154 253.45246 -1247.51400 306.96289 DYNA PROP> 21.28876 -991.29368 260.48490 2.76786 497.48528 DYNA INTERN> 78.58570 101.83908 0.00000 44.45060 36.84473 DYNA EXTERN> -174.44819 -1184.74681 0.00000 -150.03912 0.00000 DYNA PRESS> 0.00000 -331.65685 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> 195400 390.80000 -994.06154 253.45246 -1247.51400 306.96289 DYNA PROP> 21.28876 -991.25316 260.48490 2.80838 497.48528 DYNA INTERN> 78.58570 101.83908 0.00000 44.45060 36.84473 DYNA EXTERN> -174.44819 -1184.74681 0.00000 -150.03912 0.00000 DYNA PRESS> 0.00000 -331.65685 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 -994.33719 250.03552 -1244.37271 302.82454 DYNA PROP> 20.22617 -991.33495 256.75327 3.00224 601.23043 DYNA INTERN> 73.50781 115.79804 0.00000 37.75409 39.16957 DYNA EXTERN> -170.26528 -1192.42323 0.00000 -147.91371 0.00000 DYNA PRESS> 0.00000 -400.82028 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 -993.65068 246.34860 -1239.99928 298.35922 DYNA PROP> 21.55886 -991.27801 253.62948 2.37267 120.50928 DYNA INTERN> 79.48369 119.11738 0.00000 28.29027 37.43199 DYNA EXTERN> -178.69659 -1180.53778 0.00000 -145.08823 0.00000 DYNA PRESS> 0.00000 -80.33952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.65068 246.34860 -1239.99928 298.35922 DYNA PROP> 21.55886 -990.79403 253.62948 2.85665 120.50928 DYNA INTERN> 79.48369 119.11738 0.00000 28.29027 37.43199 DYNA EXTERN> -178.69659 -1180.53778 0.00000 -145.08823 0.00000 DYNA PRESS> 0.00000 -80.33952 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 -993.17198 239.96139 -1233.13337 290.62349 DYNA PROP> 22.55017 -991.40923 247.68974 1.76275 363.80772 DYNA INTERN> 96.84180 112.51385 0.00000 37.79030 26.54710 DYNA EXTERN> -181.60535 -1177.22636 0.00000 -147.99470 0.00000 DYNA PRESS> 0.00000 -242.53848 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 -993.35103 232.77906 -1226.13009 281.92479 DYNA PROP> 21.72370 -991.36709 240.28096 1.98394 395.63154 DYNA INTERN> 79.83884 114.71354 0.00000 45.49571 43.12793 DYNA EXTERN> -179.64326 -1181.57907 0.00000 -148.08376 0.00000 DYNA PRESS> 0.00000 -263.75436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.35103 232.77906 -1226.13009 281.92479 DYNA PROP> 21.72370 -991.68610 240.28096 1.66493 395.63154 DYNA INTERN> 79.83884 114.71354 0.00000 45.49571 43.12793 DYNA EXTERN> -179.64326 -1181.57907 0.00000 -148.08376 0.00000 DYNA PRESS> 0.00000 -263.75436 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 -993.67116 234.13854 -1227.80969 283.57129 DYNA PROP> 21.11648 -991.38432 241.34318 2.28684 -62.41592 DYNA INTERN> 78.98551 126.21872 0.00000 50.47061 34.23554 DYNA EXTERN> -175.72387 -1194.67534 0.00000 -147.32087 0.00000 DYNA PRESS> 0.00000 41.61061 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 -993.70954 244.67951 -1238.38905 296.33774 DYNA PROP> 20.81910 -991.29956 251.56781 2.40997 343.50610 DYNA INTERN> 81.38504 117.58064 0.00000 42.06715 34.55573 DYNA EXTERN> -183.23922 -1180.54284 0.00000 -150.19556 0.00000 DYNA PRESS> 0.00000 -229.00406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 392.00000 -993.76883 244.71186 -1238.48068 296.37692 AVER PROP> 21.45765 -991.35163 251.96251 2.41719 252.48610 AVER INTERN> 81.39392 114.12924 0.00000 38.85746 33.59177 AVER EXTERN> -176.77757 -1181.10002 0.00000 -148.57549 0.00000 AVER PRESS> 0.00000 -168.32406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 392.00000 0.38253 8.11180 8.36282 9.82442 FLUC PROP> 0.64287 0.06048 7.87573 0.41242 301.99189 FLUC INTERN> 6.08986 6.95685 0.00000 4.84605 4.05727 FLUC EXTERN> 6.78522 7.71314 0.00000 2.02534 0.00000 FLUC PRESS> 0.00000 201.32793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.24117064E-05 6.24117064E-05 E AT STEP 0 : -991.38287 -991.38287 CORR. COEFFICIENT : 0.29787927 0.29787927 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70954 244.67951 -1238.38905 296.33774 DYNA PROP> 20.81910 -990.66663 251.56781 3.04290 343.50610 DYNA INTERN> 81.38504 117.58064 0.00000 42.06715 34.55573 DYNA EXTERN> -183.23922 -1180.54284 0.00000 -150.19556 0.00000 DYNA PRESS> 0.00000 -229.00406 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 -993.65521 250.70468 -1244.35989 303.63498 DYNA PROP> 21.21119 -991.33783 257.68780 2.31738 472.50232 DYNA INTERN> 75.81704 111.55063 0.00000 41.32115 35.91947 DYNA EXTERN> -181.05282 -1176.87023 0.00000 -151.04513 0.00000 DYNA PRESS> 0.00000 -315.00155 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 -993.68785 236.28590 -1229.97375 286.17202 DYNA PROP> 20.92307 -991.42406 243.31760 2.26379 18.73214 DYNA INTERN> 78.57502 129.27083 0.00000 39.82941 30.97764 DYNA EXTERN> -177.68186 -1180.99439 0.00000 -149.95041 0.00000 DYNA PRESS> 0.00000 -12.48810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.68785 236.28590 -1229.97375 286.17202 DYNA PROP> 20.92307 -993.82446 243.31760 -0.13661 18.73214 DYNA INTERN> 78.57502 129.27083 0.00000 39.82941 30.97764 DYNA EXTERN> -177.68186 -1180.99439 0.00000 -149.95041 0.00000 DYNA PRESS> 0.00000 -12.48810 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 -993.76652 243.30914 -1237.07566 294.67805 DYNA PROP> 21.21877 -991.46786 250.47559 2.29866 -141.25165 DYNA INTERN> 76.70380 133.92458 0.00000 37.50355 28.81431 DYNA EXTERN> -178.48874 -1185.82898 0.00000 -149.70418 0.00000 DYNA PRESS> 0.00000 94.16777 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 -993.97322 239.01407 -1232.98729 289.47618 DYNA PROP> 21.36597 -991.53220 246.25989 2.44101 1064.43836 DYNA INTERN> 89.22370 123.08176 0.00000 39.07803 30.20567 DYNA EXTERN> -184.23961 -1176.92032 0.00000 -153.41651 0.00000 DYNA PRESS> 0.00000 -709.62557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.97322 239.01407 -1232.98729 289.47618 DYNA PROP> 21.36597 -994.59503 246.25989 -0.62182 1064.43836 DYNA INTERN> 89.22370 123.08176 0.00000 39.07803 30.20567 DYNA EXTERN> -184.23961 -1176.92032 0.00000 -153.41651 0.00000 DYNA PRESS> 0.00000 -709.62557 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 -993.74129 251.75204 -1245.49333 304.90347 DYNA PROP> 22.09013 -991.56944 259.38680 2.17185 17.11254 DYNA INTERN> 83.68262 113.44072 0.00000 36.21736 34.39707 DYNA EXTERN> -176.60593 -1183.60132 0.00000 -153.02386 0.00000 DYNA PRESS> 0.00000 -11.40836 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 -994.23443 262.95419 -1257.18862 318.47068 DYNA PROP> 20.85975 -991.48972 270.05377 2.74471 262.67780 DYNA INTERN> 75.38046 114.94202 0.00000 36.09592 30.31918 DYNA EXTERN> -185.72599 -1175.25557 0.00000 -152.94465 0.00000 DYNA PRESS> 0.00000 -175.11854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.23443 262.95419 -1257.18862 318.47068 DYNA PROP> 20.85975 -991.61753 270.05377 2.61690 262.67780 DYNA INTERN> 75.38046 114.94202 0.00000 36.09592 30.31918 DYNA EXTERN> -185.72599 -1175.25557 0.00000 -152.94465 0.00000 DYNA PRESS> 0.00000 -175.11854 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 -993.43194 229.83201 -1223.26395 278.35555 DYNA PROP> 22.85045 -991.31089 237.73127 2.12106 485.59163 DYNA INTERN> 90.75461 96.78604 0.00000 48.56398 36.79697 DYNA EXTERN> -156.70642 -1191.58750 0.00000 -147.87163 0.00000 DYNA PRESS> 0.00000 -323.72776 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 -994.40621 257.47951 -1251.88572 311.84015 DYNA PROP> 20.91741 -991.25421 264.47707 3.15200 213.82925 DYNA INTERN> 80.88477 110.31329 0.00000 38.02366 28.33088 DYNA EXTERN> -181.56486 -1179.32312 0.00000 -148.55035 0.00000 DYNA PRESS> 0.00000 -142.55283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.40621 257.47951 -1251.88572 311.84015 DYNA PROP> 20.91741 -992.58524 264.47707 1.82097 213.82925 DYNA INTERN> 80.88477 110.31329 0.00000 38.02366 28.33088 DYNA EXTERN> -181.56486 -1179.32312 0.00000 -148.55035 0.00000 DYNA PRESS> 0.00000 -142.55283 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 -993.91301 235.03162 -1228.94463 284.65293 DYNA PROP> 22.04171 -991.23313 242.68272 2.67987 400.57420 DYNA INTERN> 86.96487 107.75842 0.00000 43.47025 31.54591 DYNA EXTERN> -175.12685 -1174.57899 0.00000 -148.97824 0.00000 DYNA PRESS> 0.00000 -267.04947 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 -993.77499 239.58459 -1233.35959 290.16715 DYNA PROP> 21.61352 -991.29445 247.24259 2.48055 219.30945 DYNA INTERN> 81.42805 119.05189 0.00000 39.33031 36.90163 DYNA EXTERN> -168.76259 -1194.48655 0.00000 -146.82233 0.00000 DYNA PRESS> 0.00000 -146.20630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.83409 244.67179 -1238.50587 296.32838 AVER PROP> 21.51273 -991.38961 252.00957 2.44447 254.26826 AVER INTERN> 81.80132 115.43780 0.00000 39.30349 34.19941 AVER EXTERN> -176.81785 -1182.34396 0.00000 -150.08608 0.00000 AVER PRESS> 0.00000 -169.51218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 394.00000 0.38084 8.71946 8.95001 10.56037 FLUC PROP> 0.69308 0.10146 8.46147 0.40565 292.67370 FLUC INTERN> 6.49870 7.55188 0.00000 4.20887 4.13971 FLUC EXTERN> 7.57744 6.61804 0.00000 1.62200 0.00000 FLUC PRESS> 0.00000 195.11580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25597832E-04 1.25597832E-04 E AT STEP 0 : -991.45247 -991.45247 CORR. COEFFICIENT : 0.35733774 0.35733774 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77499 239.58459 -1233.35959 290.16715 DYNA PROP> 21.61352 -994.13584 247.24259 -0.36085 219.30945 DYNA INTERN> 81.42805 119.05189 0.00000 39.33031 36.90163 DYNA EXTERN> -168.76259 -1194.48655 0.00000 -146.82233 0.00000 DYNA PRESS> 0.00000 -146.20630 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 -994.30138 253.95998 -1248.26136 307.57755 DYNA PROP> 21.15866 -991.28731 261.13341 3.01407 -5.40727 DYNA INTERN> 81.40213 102.99703 0.00000 41.22121 33.38991 DYNA EXTERN> -182.91124 -1181.46591 0.00000 -142.89449 0.00000 DYNA PRESS> 0.00000 3.60485 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 -994.27006 255.95206 -1250.22212 309.99022 DYNA PROP> 21.44929 -991.30241 263.28767 2.96765 125.76612 DYNA INTERN> 79.94399 108.95617 0.00000 33.56530 28.51550 DYNA EXTERN> -178.06658 -1178.33219 0.00000 -144.80431 0.00000 DYNA PRESS> 0.00000 -83.84408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27006 255.95206 -1250.22212 309.99022 DYNA PROP> 21.44929 -990.82065 263.28767 3.44941 125.76612 DYNA INTERN> 79.94399 108.95617 0.00000 33.56530 28.51550 DYNA EXTERN> -178.06658 -1178.33219 0.00000 -144.80431 0.00000 DYNA PRESS> 0.00000 -83.84408 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 -994.25767 248.95088 -1243.20855 301.51090 DYNA PROP> 21.53131 -991.26921 256.19640 2.98846 395.67529 DYNA INTERN> 81.98629 125.06765 0.00000 36.56892 34.84044 DYNA EXTERN> -189.58154 -1186.67500 0.00000 -145.41531 0.00000 DYNA PRESS> 0.00000 -263.78353 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 -994.51755 252.34929 -1246.86684 305.62681 DYNA PROP> 20.93758 -991.29023 259.28305 3.22733 342.56771 DYNA INTERN> 79.68666 115.21638 0.00000 36.56237 34.64636 DYNA EXTERN> -181.00613 -1185.34825 0.00000 -146.62423 0.00000 DYNA PRESS> 0.00000 -228.37848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.51755 252.34929 -1246.86684 305.62681 DYNA PROP> 20.93758 -992.67599 259.28305 1.84156 342.56771 DYNA INTERN> 79.68666 115.21638 0.00000 36.56237 34.64636 DYNA EXTERN> -181.00613 -1185.34825 0.00000 -146.62423 0.00000 DYNA PRESS> 0.00000 -228.37848 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 -994.13169 242.10210 -1236.23379 293.21617 DYNA PROP> 21.71792 -991.34107 249.35319 2.79062 -83.64917 DYNA INTERN> 84.15915 126.36675 0.00000 34.59782 29.49908 DYNA EXTERN> -180.76379 -1186.74227 0.00000 -143.35054 0.00000 DYNA PRESS> 0.00000 55.76611 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 -993.57661 232.78767 -1226.36428 281.93522 DYNA PROP> 22.03057 -991.35210 240.52186 2.22451 548.27824 DYNA INTERN> 89.24445 111.18437 0.00000 39.41825 44.10922 DYNA EXTERN> -178.91515 -1182.82756 0.00000 -148.57786 0.00000 DYNA PRESS> 0.00000 -365.51882 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> 197600 395.20000 -993.57661 232.78767 -1226.36428 281.93522 DYNA PROP> 22.03057 -989.81781 240.52186 3.75880 548.27824 DYNA INTERN> 89.24445 111.18437 0.00000 39.41825 44.10922 DYNA EXTERN> -178.91515 -1182.82756 0.00000 -148.57786 0.00000 DYNA PRESS> 0.00000 -365.51882 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 -993.88875 245.67726 -1239.56601 297.54614 DYNA PROP> 21.20691 -991.40509 253.11393 2.48366 205.37927 DYNA INTERN> 77.67235 109.60543 0.00000 35.41123 33.03288 DYNA EXTERN> -177.82384 -1166.29942 0.00000 -151.16464 0.00000 DYNA PRESS> 0.00000 -136.91951 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 -994.14661 247.30256 -1241.44917 299.51458 DYNA PROP> 21.86056 -991.30047 254.56278 2.84614 339.47805 DYNA INTERN> 86.02416 119.97985 0.00000 36.09885 34.76843 DYNA EXTERN> -183.13804 -1184.47061 0.00000 -150.71181 0.00000 DYNA PRESS> 0.00000 -226.31870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.14661 247.30256 -1241.44917 299.51458 DYNA PROP> 21.86056 -992.30103 254.56278 1.84558 339.47805 DYNA INTERN> 86.02416 119.97985 0.00000 36.09885 34.76843 DYNA EXTERN> -183.13804 -1184.47061 0.00000 -150.71181 0.00000 DYNA PRESS> 0.00000 -226.31870 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 -993.63744 249.81801 -1243.45545 302.56110 DYNA PROP> 21.72490 -991.33366 257.52779 2.30378 536.42231 DYNA INTERN> 81.41668 115.03602 0.00000 32.76436 34.28806 DYNA EXTERN> -180.22184 -1173.06010 0.00000 -153.67861 0.00000 DYNA PRESS> 0.00000 -357.61488 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 -993.38791 233.68834 -1227.07624 283.02604 DYNA PROP> 22.49204 -991.28815 241.64118 2.09976 666.97883 DYNA INTERN> 90.13695 110.91141 0.00000 38.03215 36.83214 DYNA EXTERN> -171.36763 -1176.92321 0.00000 -154.69805 0.00000 DYNA PRESS> 0.00000 -444.65255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.84310 246.32697 -1240.17007 298.33302 AVER PROP> 21.84701 -991.32403 253.88029 2.51907 250.21727 AVER INTERN> 83.71467 113.42660 0.00000 36.91387 34.25282 AVER EXTERN> -177.84304 -1183.03378 0.00000 -147.60121 0.00000 AVER PRESS> 0.00000 -166.81151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 396.00000 0.40267 8.85286 9.12928 10.72193 FLUC PROP> 0.61576 0.06044 8.58292 0.43536 263.14129 FLUC INTERN> 5.87444 7.12090 0.00000 3.38415 3.98341 FLUC EXTERN> 6.33741 6.06038 0.00000 3.80729 0.00000 FLUC PRESS> 0.00000 175.42753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.99399593E-05 -2.99399593E-05 E AT STEP 0 : -991.30905 -991.30905 CORR. COEFFICIENT : -0.14300217 -0.14300217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.38791 233.68834 -1227.07624 283.02604 DYNA PROP> 22.49204 -989.07761 241.64118 4.31030 666.97883 DYNA INTERN> 90.13695 110.91141 0.00000 38.03215 36.83214 DYNA EXTERN> -171.36763 -1176.92321 0.00000 -154.69805 0.00000 DYNA PRESS> 0.00000 -444.65255 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 -993.69652 250.62956 -1244.32608 303.54400 DYNA PROP> 22.64639 -991.35466 258.39591 2.34186 129.61429 DYNA INTERN> 85.89430 104.05808 0.00000 33.72849 34.77154 DYNA EXTERN> -167.76728 -1179.63105 0.00000 -155.38015 0.00000 DYNA PRESS> 0.00000 -86.40953 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 -993.60851 235.12063 -1228.72914 284.76072 DYNA PROP> 21.75430 -991.34340 242.76028 2.26512 237.86253 DYNA INTERN> 85.69542 126.86822 0.00000 30.86810 41.12610 DYNA EXTERN> -185.11661 -1173.47064 0.00000 -154.69972 0.00000 DYNA PRESS> 0.00000 -158.57502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.60851 235.12063 -1228.72914 284.76072 DYNA PROP> 21.75430 -990.26405 242.76028 3.34446 237.86253 DYNA INTERN> 85.69542 126.86822 0.00000 30.86810 41.12610 DYNA EXTERN> -185.11661 -1173.47064 0.00000 -154.69972 0.00000 DYNA PRESS> 0.00000 -158.57502 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 -994.02800 264.78344 -1258.81144 320.68613 DYNA PROP> 21.96301 -991.28035 272.15239 2.74765 161.85521 DYNA INTERN> 83.51411 97.43829 0.00000 36.41643 31.45012 DYNA EXTERN> -175.73756 -1180.64858 0.00000 -151.24426 0.00000 DYNA PRESS> 0.00000 -107.90347 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 -993.28418 240.78630 -1234.07048 291.62256 DYNA PROP> 22.87782 -991.25004 248.88898 2.03414 279.94163 DYNA INTERN> 98.30117 107.50860 0.00000 40.39490 39.32788 DYNA EXTERN> -178.14811 -1196.44183 0.00000 -145.01309 0.00000 DYNA PRESS> 0.00000 -186.62775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28418 240.78630 -1234.07048 291.62256 DYNA PROP> 22.87782 -991.06202 248.88898 2.22216 279.94163 DYNA INTERN> 98.30117 107.50860 0.00000 40.39490 39.32788 DYNA EXTERN> -178.14811 -1196.44183 0.00000 -145.01309 0.00000 DYNA PRESS> 0.00000 -186.62775 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 -993.71621 243.05252 -1236.76873 294.36725 DYNA PROP> 22.17658 -991.32840 250.81170 2.38781 -3.95497 DYNA INTERN> 87.97587 119.81836 0.00000 31.92323 37.02174 DYNA EXTERN> -178.36150 -1183.92735 0.00000 -151.21908 0.00000 DYNA PRESS> 0.00000 2.63664 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 -994.02809 242.27836 -1236.30645 293.42965 DYNA PROP> 21.60669 -991.29167 249.67675 2.73642 230.45012 DYNA INTERN> 75.10868 115.05552 0.00000 33.63696 36.16177 DYNA EXTERN> -168.41298 -1179.14184 0.00000 -148.71456 0.00000 DYNA PRESS> 0.00000 -153.63341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02809 242.27836 -1236.30645 293.42965 DYNA PROP> 21.60669 -991.04632 249.67675 2.98178 230.45012 DYNA INTERN> 75.10868 115.05552 0.00000 33.63696 36.16177 DYNA EXTERN> -168.41298 -1179.14184 0.00000 -148.71456 0.00000 DYNA PRESS> 0.00000 -153.63341 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 -994.31088 251.04101 -1245.35189 304.04231 DYNA PROP> 21.53262 -991.21302 258.31633 3.09787 -154.43573 DYNA INTERN> 73.29310 113.50658 0.00000 39.97257 37.73339 DYNA EXTERN> -169.57945 -1193.04581 0.00000 -147.23226 0.00000 DYNA PRESS> 0.00000 102.95715 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 -993.99837 243.68126 -1237.67963 295.12874 DYNA PROP> 21.61309 -991.32505 251.27340 2.67332 468.29279 DYNA INTERN> 87.94036 108.40834 0.00000 34.10950 40.55420 DYNA EXTERN> -178.85966 -1180.33689 0.00000 -149.49548 0.00000 DYNA PRESS> 0.00000 -312.19519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.99837 243.68126 -1237.67963 295.12874 DYNA PROP> 21.61309 -991.22774 251.27340 2.77063 468.29279 DYNA INTERN> 87.94036 108.40834 0.00000 34.10950 40.55420 DYNA EXTERN> -178.85966 -1180.33689 0.00000 -149.49548 0.00000 DYNA PRESS> 0.00000 -312.19519 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 -993.47320 244.25123 -1237.72443 295.81904 DYNA PROP> 22.43178 -991.43108 252.26548 2.04213 687.08138 DYNA INTERN> 91.37950 106.73871 0.00000 38.84151 34.33062 DYNA EXTERN> -168.91574 -1188.94876 0.00000 -151.15027 0.00000 DYNA PRESS> 0.00000 -458.05425 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 -994.07413 247.72993 -1241.80406 300.03218 DYNA PROP> 21.38167 -991.28848 255.16423 2.78565 300.03733 DYNA INTERN> 83.62799 113.89741 0.00000 33.14574 32.79691 DYNA EXTERN> -177.57274 -1174.59671 0.00000 -153.10266 0.00000 DYNA PRESS> 0.00000 -200.02489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.84358 246.11731 -1239.96089 298.07910 AVER PROP> 21.94682 -991.30046 253.74500 2.54312 253.33154 AVER INTERN> 84.57461 111.31773 0.00000 36.04436 36.24155 AVER EXTERN> -175.24815 -1182.21390 0.00000 -150.67709 0.00000 AVER PRESS> 0.00000 -168.88769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 398.00000 0.36822 8.57994 8.82685 10.39139 FLUC PROP> 0.59215 0.05553 8.33898 0.39730 251.54632 FLUC INTERN> 6.30697 6.94835 0.00000 3.57087 4.36249 FLUC EXTERN> 6.91363 6.42769 0.00000 3.07608 0.00000 FLUC PRESS> 0.00000 167.69754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95578133E-05 -1.95578133E-05 E AT STEP 0 : -991.29067 -991.29067 CORR. COEFFICIENT : -0.10166933 -0.10166933 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.07413 247.72993 -1241.80406 300.03218 DYNA PROP> 21.38167 -989.48772 255.16423 4.58641 300.03733 DYNA INTERN> 83.62799 113.89741 0.00000 33.14574 32.79691 DYNA EXTERN> -177.57274 -1174.59671 0.00000 -153.10266 0.00000 DYNA PRESS> 0.00000 -200.02489 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 -994.24529 247.21805 -1241.46334 299.41224 DYNA PROP> 21.48714 -991.35171 254.52565 2.89358 470.19111 DYNA INTERN> 82.52739 112.17785 0.00000 38.75953 34.53963 DYNA EXTERN> -170.23994 -1183.02606 0.00000 -156.20173 0.00000 DYNA PRESS> 0.00000 -313.46074 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 -993.42590 228.86743 -1222.29333 277.18731 DYNA PROP> 22.34488 -991.31222 236.84334 2.11368 194.50015 DYNA INTERN> 79.41202 120.24025 0.00000 42.16949 40.56610 DYNA EXTERN> -170.41108 -1178.80335 0.00000 -155.46675 0.00000 DYNA PRESS> 0.00000 -129.66677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42590 228.86743 -1222.29333 277.18731 DYNA PROP> 22.34488 -990.93437 236.84334 2.49153 194.50015 DYNA INTERN> 79.41202 120.24025 0.00000 42.16949 40.56610 DYNA EXTERN> -170.41108 -1178.80335 0.00000 -155.46675 0.00000 DYNA PRESS> 0.00000 -129.66677 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 -993.13203 224.41983 -1217.55186 271.80071 DYNA PROP> 22.72725 -991.27191 232.71475 1.86012 491.13039 DYNA INTERN> 85.45039 114.01113 0.00000 53.93565 36.31535 DYNA EXTERN> -171.45365 -1184.06751 0.00000 -151.74321 0.00000 DYNA PRESS> 0.00000 -327.42026 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 -994.54190 256.06878 -1250.61068 310.13158 DYNA PROP> 20.99951 -991.09221 262.99079 3.44969 -132.35035 DYNA INTERN> 77.05084 108.36116 0.00000 38.20349 40.54273 DYNA EXTERN> -187.55595 -1176.42232 0.00000 -150.79063 0.00000 DYNA PRESS> 0.00000 88.23357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54190 256.06878 -1250.61068 310.13158 DYNA PROP> 20.99951 -988.89295 262.99079 5.64895 -132.35035 DYNA INTERN> 77.05084 108.36116 0.00000 38.20349 40.54273 DYNA EXTERN> -187.55595 -1176.42232 0.00000 -150.79063 0.00000 DYNA PRESS> 0.00000 88.23357 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 -993.06507 239.49171 -1232.55677 290.05465 DYNA PROP> 22.84566 -991.31503 247.72653 1.75004 255.83066 DYNA INTERN> 79.10656 123.30294 0.00000 37.10972 41.12168 DYNA EXTERN> -179.12304 -1181.53165 0.00000 -152.54298 0.00000 DYNA PRESS> 0.00000 -170.55377 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 -992.90205 230.74553 -1223.64758 279.46193 DYNA PROP> 23.62333 -991.25222 239.18791 1.64982 -120.60749 DYNA INTERN> 95.72233 98.68862 0.00000 46.49147 33.43967 DYNA EXTERN> -161.52907 -1185.40671 0.00000 -151.05388 0.00000 DYNA PRESS> 0.00000 80.40499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90205 230.74553 -1223.64758 279.46193 DYNA PROP> 23.62333 -990.74211 239.18791 2.15994 -120.60749 DYNA INTERN> 95.72233 98.68862 0.00000 46.49147 33.43967 DYNA EXTERN> -161.52907 -1185.40671 0.00000 -151.05388 0.00000 DYNA PRESS> 0.00000 80.40499 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 -993.94079 246.68822 -1240.62901 298.77054 DYNA PROP> 21.78969 -991.19290 254.17707 2.74789 111.38795 DYNA INTERN> 79.96703 110.48263 0.00000 49.74613 29.71717 DYNA EXTERN> -176.84556 -1180.63172 0.00000 -153.06468 0.00000 DYNA PRESS> 0.00000 -74.25864 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 -994.12414 251.45628 -1245.58042 304.54526 DYNA PROP> 22.04864 -991.35289 258.95970 2.77125 236.15732 DYNA INTERN> 81.68268 111.76075 0.00000 44.64030 32.29651 DYNA EXTERN> -187.90483 -1176.87443 0.00000 -151.18139 0.00000 DYNA PRESS> 0.00000 -157.43821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.12414 251.45628 -1245.58042 304.54526 DYNA PROP> 22.04864 -993.68578 258.95970 0.43835 236.15732 DYNA INTERN> 81.68268 111.76075 0.00000 44.64030 32.29651 DYNA EXTERN> -187.90483 -1176.87443 0.00000 -151.18139 0.00000 DYNA PRESS> 0.00000 -157.43821 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 -993.45413 248.29333 -1241.74746 300.71453 DYNA PROP> 22.87707 -991.37799 256.28905 2.07614 327.39654 DYNA INTERN> 89.42748 120.72172 0.00000 36.16194 31.58071 DYNA EXTERN> -178.12946 -1192.02814 0.00000 -149.48172 0.00000 DYNA PRESS> 0.00000 -218.26436 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 -993.15301 238.09253 -1231.24554 288.36008 DYNA PROP> 23.29852 -991.37808 246.48738 1.77493 265.00345 DYNA INTERN> 89.07861 121.65434 0.00000 36.23000 35.67816 DYNA EXTERN> -162.46494 -1201.13860 0.00000 -150.28310 0.00000 DYNA PRESS> 0.00000 -176.66897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.81215 244.55883 -1238.37099 296.19158 AVER PROP> 22.10347 -991.26337 252.20767 2.54878 244.96756 AVER INTERN> 84.85925 110.75608 0.00000 43.19663 34.72113 AVER EXTERN> -177.33150 -1182.32337 0.00000 -152.24920 0.00000 AVER PRESS> 0.00000 -163.31170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 400.00000 0.45651 8.42085 8.73269 10.19871 FLUC PROP> 0.73801 0.08081 8.12331 0.49565 270.55620 FLUC INTERN> 6.64793 6.92446 0.00000 4.93505 3.95074 FLUC EXTERN> 7.42802 5.88422 0.00000 2.19132 0.00000 FLUC PRESS> 0.00000 180.37080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.66284975E-05 3.66284975E-05 E AT STEP 0 : -991.28171 -991.28171 CORR. COEFFICIENT : 0.13084368 0.13084368 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15301 238.09253 -1231.24554 288.36008 DYNA PROP> 23.29852 -988.87148 246.48738 4.28153 265.00345 DYNA INTERN> 89.07861 121.65434 0.00000 36.23000 35.67816 DYNA EXTERN> -162.46494 -1201.13860 0.00000 -150.28310 0.00000 DYNA PRESS> 0.00000 -176.66897 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 -994.14359 243.52791 -1237.67150 294.94300 DYNA PROP> 21.29246 -991.32357 250.82102 2.82002 70.15987 DYNA INTERN> 74.32851 123.51837 0.00000 46.55503 35.87457 DYNA EXTERN> -178.07271 -1187.68086 0.00000 -152.19440 0.00000 DYNA PRESS> 0.00000 -46.77324 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 -993.73259 243.12126 -1236.85385 294.45050 DYNA PROP> 21.80948 -991.26702 250.76022 2.46557 84.00967 DYNA INTERN> 80.16144 113.37692 0.00000 50.60463 30.41223 DYNA EXTERN> -179.32556 -1183.49758 0.00000 -148.58593 0.00000 DYNA PRESS> 0.00000 -56.00645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73259 243.12126 -1236.85385 294.45050 DYNA PROP> 21.80948 -990.96643 250.76022 2.76616 84.00967 DYNA INTERN> 80.16144 113.37692 0.00000 50.60463 30.41223 DYNA EXTERN> -179.32556 -1183.49758 0.00000 -148.58593 0.00000 DYNA PRESS> 0.00000 -56.00645 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 -993.55414 233.29674 -1226.85088 282.55177 DYNA PROP> 22.51214 -991.23735 241.30843 2.31679 65.30935 DYNA INTERN> 87.28092 107.72103 0.00000 43.70663 32.74441 DYNA EXTERN> -169.15415 -1178.00070 0.00000 -151.14901 0.00000 DYNA PRESS> 0.00000 -43.53957 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 -993.96286 248.70474 -1242.66761 301.21280 DYNA PROP> 22.40582 -991.30548 256.27187 2.65739 404.29042 DYNA INTERN> 85.91237 110.68626 0.00000 39.82235 38.52178 DYNA EXTERN> -177.21988 -1189.50396 0.00000 -150.88652 0.00000 DYNA PRESS> 0.00000 -269.52695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.96286 248.70474 -1242.66761 301.21280 DYNA PROP> 22.40582 -988.30504 256.27187 5.65782 404.29042 DYNA INTERN> 85.91237 110.68626 0.00000 39.82235 38.52178 DYNA EXTERN> -177.21988 -1189.50396 0.00000 -150.88652 0.00000 DYNA PRESS> 0.00000 -269.52695 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 -994.33332 255.08140 -1249.41472 308.93574 DYNA PROP> 21.18478 -991.30339 261.83345 3.02993 514.27441 DYNA INTERN> 82.27829 112.92422 0.00000 36.02976 34.98019 DYNA EXTERN> -175.91169 -1188.79371 0.00000 -150.92178 0.00000 DYNA PRESS> 0.00000 -342.84961 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 -993.46260 237.98838 -1231.45098 288.23394 DYNA PROP> 22.43685 -991.44207 245.44870 2.02053 402.38337 DYNA INTERN> 82.29556 119.10747 0.00000 43.45527 34.43898 DYNA EXTERN> -175.65184 -1181.93762 0.00000 -153.15879 0.00000 DYNA PRESS> 0.00000 -268.25558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.46260 237.98838 -1231.45098 288.23394 DYNA PROP> 22.43685 -990.08917 245.44870 3.37343 402.38337 DYNA INTERN> 82.29556 119.10747 0.00000 43.45527 34.43898 DYNA EXTERN> -175.65184 -1181.93762 0.00000 -153.15879 0.00000 DYNA PRESS> 0.00000 -268.25558 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 -994.03064 243.91378 -1237.94442 295.41034 DYNA PROP> 21.24873 -991.30092 250.68428 2.72972 369.66872 DYNA INTERN> 86.82166 107.64879 0.00000 37.43245 40.60339 DYNA EXTERN> -176.74995 -1181.61733 0.00000 -152.08344 0.00000 DYNA PRESS> 0.00000 -246.44582 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 -992.97406 223.59589 -1216.56995 270.80281 DYNA PROP> 22.26409 -991.34059 231.11743 1.63347 35.03092 DYNA INTERN> 82.59035 113.89561 0.00000 44.25219 42.65676 DYNA EXTERN> -169.36684 -1180.58956 0.00000 -150.00845 0.00000 DYNA PRESS> 0.00000 -23.35395 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> 200800 401.60000 -992.97406 223.59589 -1216.56995 270.80281 DYNA PROP> 22.26409 -990.65761 231.11743 2.31644 35.03092 DYNA INTERN> 82.59035 113.89561 0.00000 44.25219 42.65676 DYNA EXTERN> -169.36684 -1180.58956 0.00000 -150.00845 0.00000 DYNA PRESS> 0.00000 -23.35395 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 -993.47093 245.78738 -1239.25831 297.67951 DYNA PROP> 21.69828 -991.35044 252.89359 2.12049 477.26993 DYNA INTERN> 85.86078 109.26257 0.00000 48.44823 29.05149 DYNA EXTERN> -177.34019 -1181.96942 0.00000 -152.57178 0.00000 DYNA PRESS> 0.00000 -318.17995 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 -994.36528 259.04216 -1253.40744 313.73272 DYNA PROP> 20.36147 -991.25502 265.36689 3.11026 678.21367 DYNA INTERN> 76.34743 106.96707 0.00000 38.12441 41.48989 DYNA EXTERN> -180.11103 -1186.57009 0.00000 -149.65512 0.00000 DYNA PRESS> 0.00000 -452.14245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.76920 244.50333 -1238.27253 296.12436 AVER PROP> 21.78593 -991.33169 251.81174 2.43751 265.42446 AVER INTERN> 83.08809 111.51044 0.00000 40.45313 35.78929 AVER EXTERN> -175.65306 -1182.44200 0.00000 -151.01841 0.00000 AVER PRESS> 0.00000 -176.94964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 402.00000 0.38169 8.31229 8.55305 10.06723 FLUC PROP> 0.70977 0.05964 8.09160 0.41289 264.22083 FLUC INTERN> 6.60391 7.36537 0.00000 4.66313 4.64154 FLUC EXTERN> 6.84220 6.52141 0.00000 1.49878 0.00000 FLUC PRESS> 0.00000 176.14722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.49288660E-06 -4.49288660E-06 E AT STEP 0 : -991.32944 -991.32944 CORR. COEFFICIENT : -2.17463430E-02 -2.17463430E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36528 259.04216 -1253.40744 313.73272 DYNA PROP> 20.36147 -989.92731 265.36689 4.43797 678.21367 DYNA INTERN> 76.34743 106.96707 0.00000 38.12441 41.48989 DYNA EXTERN> -180.11103 -1186.57009 0.00000 -149.65512 0.00000 DYNA PRESS> 0.00000 -452.14245 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 -994.04528 247.41507 -1241.46034 299.65084 DYNA PROP> 20.72266 -991.36097 254.10641 2.68431 131.06568 DYNA INTERN> 81.07492 118.39876 0.00000 31.56019 28.17913 DYNA EXTERN> -166.82443 -1183.72669 0.00000 -150.12221 0.00000 DYNA PRESS> 0.00000 -87.37712 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 -993.58983 250.78617 -1244.37599 303.73367 DYNA PROP> 21.70676 -991.44744 258.02804 2.14238 366.55521 DYNA INTERN> 82.84227 110.86122 0.00000 34.28152 34.76830 DYNA EXTERN> -169.30449 -1186.95298 0.00000 -150.87183 0.00000 DYNA PRESS> 0.00000 -244.37014 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> 201200 402.40000 -993.58983 250.78617 -1244.37599 303.73367 DYNA PROP> 21.70676 -991.48040 258.02804 2.10942 366.55521 DYNA INTERN> 82.84227 110.86122 0.00000 34.28152 34.76830 DYNA EXTERN> -169.30449 -1186.95298 0.00000 -150.87183 0.00000 DYNA PRESS> 0.00000 -244.37014 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 -993.54690 235.85700 -1229.40391 285.65257 DYNA PROP> 21.35570 -991.40307 242.96442 2.14383 361.77613 DYNA INTERN> 81.36634 116.01560 0.00000 45.07677 33.00157 DYNA EXTERN> -173.75515 -1181.05461 0.00000 -150.05442 0.00000 DYNA PRESS> 0.00000 -241.18409 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 -993.43750 246.23873 -1239.67622 298.22614 DYNA PROP> 21.45119 -991.33880 253.32390 2.09869 -238.42339 DYNA INTERN> 74.54162 116.01054 0.00000 41.76211 31.64276 DYNA EXTERN> -168.70064 -1185.32028 0.00000 -149.61233 0.00000 DYNA PRESS> 0.00000 158.94893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.43750 246.23873 -1239.67622 298.22614 DYNA PROP> 21.45119 -990.96775 253.32390 2.46975 -238.42339 DYNA INTERN> 74.54162 116.01054 0.00000 41.76211 31.64276 DYNA EXTERN> -168.70064 -1185.32028 0.00000 -149.61233 0.00000 DYNA PRESS> 0.00000 158.94893 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 -993.05844 235.09143 -1228.14986 284.72536 DYNA PROP> 21.80198 -991.35357 242.29459 1.70486 385.40551 DYNA INTERN> 88.00259 122.76133 0.00000 37.89096 35.69838 DYNA EXTERN> -186.43692 -1178.16078 0.00000 -147.90543 0.00000 DYNA PRESS> 0.00000 -256.93701 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 -993.33775 232.92033 -1226.25808 282.09589 DYNA PROP> 21.26669 -991.26375 239.78716 2.07400 -92.19649 DYNA INTERN> 74.20442 122.05192 0.00000 39.92401 38.91370 DYNA EXTERN> -174.39111 -1178.77828 0.00000 -148.18274 0.00000 DYNA PRESS> 0.00000 61.46433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.33775 232.92033 -1226.25808 282.09589 DYNA PROP> 21.26669 -992.25568 239.78716 1.08207 -92.19649 DYNA INTERN> 74.20442 122.05192 0.00000 39.92401 38.91370 DYNA EXTERN> -174.39111 -1178.77828 0.00000 -148.18274 0.00000 DYNA PRESS> 0.00000 61.46433 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 -993.49881 244.91407 -1238.41287 296.62182 DYNA PROP> 21.41633 -991.31512 251.83714 2.18369 417.57949 DYNA INTERN> 91.38996 95.93201 0.00000 41.68320 43.22299 DYNA EXTERN> -172.76622 -1186.94030 0.00000 -150.93450 0.00000 DYNA PRESS> 0.00000 -278.38633 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 -993.48556 259.38347 -1252.86903 314.14609 DYNA PROP> 21.08835 -991.20827 266.29291 2.27729 96.20252 DYNA INTERN> 73.18289 100.86572 0.00000 43.92878 42.51480 DYNA EXTERN> -175.10671 -1186.69795 0.00000 -151.55657 0.00000 DYNA PRESS> 0.00000 -64.13501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48556 259.38347 -1252.86903 314.14609 DYNA PROP> 21.08835 -989.90498 266.29291 3.58058 96.20252 DYNA INTERN> 73.18289 100.86572 0.00000 43.92878 42.51480 DYNA EXTERN> -175.10671 -1186.69795 0.00000 -151.55657 0.00000 DYNA PRESS> 0.00000 -64.13501 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 -993.95722 245.10350 -1239.06072 296.85125 DYNA PROP> 20.17347 -991.27700 251.54158 2.68022 591.88257 DYNA INTERN> 75.25174 113.56270 0.00000 44.90309 29.43132 DYNA EXTERN> -180.06723 -1167.31518 0.00000 -154.82716 0.00000 DYNA PRESS> 0.00000 -394.58838 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 -993.31768 248.91437 -1242.23205 301.46669 DYNA PROP> 20.91372 -991.29906 255.88261 2.01862 138.95730 DYNA INTERN> 78.46737 107.95073 0.00000 37.08106 35.50123 DYNA EXTERN> -169.70055 -1178.55170 0.00000 -152.98020 0.00000 DYNA PRESS> 0.00000 -92.63820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.61117 245.46067 -1239.07184 297.28382 AVER PROP> 21.11555 -991.31444 252.35481 2.29673 247.68783 AVER INTERN> 79.41054 113.07091 0.00000 40.67377 35.98206 AVER EXTERN> -174.59407 -1183.05188 0.00000 -150.56317 0.00000 AVER PRESS> 0.00000 -165.12522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 404.00000 0.37500 8.92904 9.15144 10.81420 FLUC PROP> 0.64107 0.07875 8.72016 0.39900 239.32111 FLUC INTERN> 6.12601 6.67237 0.00000 4.32816 4.35040 FLUC EXTERN> 6.22148 6.93847 0.00000 2.07185 0.00000 FLUC PRESS> 0.00000 159.54741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73736540E-04 1.73736540E-04 E AT STEP 0 : -991.40140 -991.40140 CORR. COEFFICIENT : 0.63683566 0.63683566 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.31768 248.91437 -1242.23205 301.46669 DYNA PROP> 20.91372 -990.93890 255.88261 2.37878 138.95730 DYNA INTERN> 78.46737 107.95073 0.00000 37.08106 35.50123 DYNA EXTERN> -169.70055 -1178.55170 0.00000 -152.98020 0.00000 DYNA PRESS> 0.00000 -92.63820 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 -993.74271 246.14648 -1239.88919 298.11443 DYNA PROP> 20.28038 -991.23414 252.70258 2.50857 -121.38943 DYNA INTERN> 76.52472 105.16443 0.00000 42.89584 35.52731 DYNA EXTERN> -167.89893 -1182.45210 0.00000 -149.65045 0.00000 DYNA PRESS> 0.00000 80.92629 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 -993.16943 241.83484 -1235.00426 292.89248 DYNA PROP> 21.84913 -991.39525 249.13658 1.77418 111.53340 DYNA INTERN> 81.92892 114.56049 0.00000 50.56007 30.23510 DYNA EXTERN> -177.87486 -1180.31149 0.00000 -154.10249 0.00000 DYNA PRESS> 0.00000 -74.35560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16943 241.83484 -1235.00426 292.89248 DYNA PROP> 21.84913 -991.23941 249.13658 1.93002 111.53340 DYNA INTERN> 81.92892 114.56049 0.00000 50.56007 30.23510 DYNA EXTERN> -177.87486 -1180.31149 0.00000 -154.10249 0.00000 DYNA PRESS> 0.00000 -74.35560 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 -993.94923 238.86047 -1232.80970 289.29014 DYNA PROP> 21.02711 -991.33620 245.67294 2.61303 455.29085 DYNA INTERN> 83.13452 121.23237 0.00000 36.84469 34.19951 DYNA EXTERN> -176.29455 -1177.83761 0.00000 -154.08863 0.00000 DYNA PRESS> 0.00000 -303.52723 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 -993.85846 254.72358 -1248.58205 308.50238 DYNA PROP> 21.06739 -991.29030 261.48835 2.56816 58.29167 DYNA INTERN> 79.45913 104.34830 0.00000 36.35371 30.59015 DYNA EXTERN> -169.21060 -1176.08043 0.00000 -154.04231 0.00000 DYNA PRESS> 0.00000 -38.86112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.85846 254.72358 -1248.58205 308.50238 DYNA PROP> 21.06739 -993.07175 261.48835 0.78671 58.29167 DYNA INTERN> 79.45913 104.34830 0.00000 36.35371 30.59015 DYNA EXTERN> -169.21060 -1176.08043 0.00000 -154.04231 0.00000 DYNA PRESS> 0.00000 -38.86112 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 -993.73018 255.44541 -1249.17559 309.37660 DYNA PROP> 21.21198 -991.33348 262.46226 2.39670 349.64027 DYNA INTERN> 82.71220 108.02306 0.00000 35.87354 33.97192 DYNA EXTERN> -180.55768 -1175.67267 0.00000 -153.52596 0.00000 DYNA PRESS> 0.00000 -233.09351 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 -993.44358 223.57165 -1217.01523 270.77346 DYNA PROP> 21.48336 -991.32690 230.84884 2.11668 -83.96596 DYNA INTERN> 79.58280 125.27461 0.00000 40.47310 43.58668 DYNA EXTERN> -181.78872 -1170.96290 0.00000 -153.18080 0.00000 DYNA PRESS> 0.00000 55.97730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.44358 223.57165 -1217.01523 270.77346 DYNA PROP> 21.48336 -990.64783 230.84884 2.79575 -83.96596 DYNA INTERN> 79.58280 125.27461 0.00000 40.47310 43.58668 DYNA EXTERN> -181.78872 -1170.96290 0.00000 -153.18080 0.00000 DYNA PRESS> 0.00000 55.97730 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 -994.10911 260.92663 -1255.03574 316.01505 DYNA PROP> 20.64137 -991.23582 267.60665 2.87329 221.52468 DYNA INTERN> 77.44168 106.89321 0.00000 40.35531 29.66199 DYNA EXTERN> -173.83544 -1186.32371 0.00000 -149.22878 0.00000 DYNA PRESS> 0.00000 -147.68312 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 -994.05051 246.30684 -1240.35735 298.30864 DYNA PROP> 21.44925 -991.22245 253.26896 2.82806 272.94676 DYNA INTERN> 75.91588 103.34001 0.00000 38.16021 37.17753 DYNA EXTERN> -161.46928 -1186.83470 0.00000 -146.64700 0.00000 DYNA PRESS> 0.00000 -181.96450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05051 246.30684 -1240.35735 298.30864 DYNA PROP> 21.44925 -992.40453 253.26896 1.64597 272.94676 DYNA INTERN> 75.91588 103.34001 0.00000 38.16021 37.17753 DYNA EXTERN> -161.46928 -1186.83470 0.00000 -146.64700 0.00000 DYNA PRESS> 0.00000 -181.96450 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 -993.95569 244.59808 -1238.55378 296.23912 DYNA PROP> 20.50872 -991.19349 251.27760 2.76221 -147.78660 DYNA INTERN> 75.54756 110.72973 0.00000 40.03204 41.62425 DYNA EXTERN> -174.70424 -1184.67597 0.00000 -147.10715 0.00000 DYNA PRESS> 0.00000 98.52440 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 -993.41469 244.26355 -1237.67825 295.83396 DYNA PROP> 21.70496 -991.33772 251.59459 2.07697 323.82320 DYNA INTERN> 78.09550 121.05257 0.00000 39.76289 35.35479 DYNA EXTERN> -193.44294 -1168.11677 0.00000 -150.38428 0.00000 DYNA PRESS> 0.00000 -215.88214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.64214 244.61234 -1238.25448 296.25639 AVER PROP> 21.20632 -991.29800 251.64675 2.34414 247.79827 AVER INTERN> 80.56366 112.09389 0.00000 40.56719 34.59545 AVER EXTERN> -174.42585 -1180.20338 0.00000 -151.44544 0.00000 AVER PRESS> 0.00000 -165.19885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 406.00000 0.32793 8.30456 8.51300 10.05787 FLUC PROP> 0.58126 0.05002 8.10016 0.35127 262.18451 FLUC INTERN> 5.70445 6.38893 0.00000 3.79139 4.04334 FLUC EXTERN> 7.19235 7.11687 0.00000 2.50783 0.00000 FLUC PRESS> 0.00000 174.78968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.94943942E-05 4.94943942E-05 E AT STEP 0 : -991.32277 -991.32277 CORR. COEFFICIENT : 0.28561913 0.28561913 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41469 244.26355 -1237.67825 295.83396 DYNA PROP> 21.70496 -992.63196 251.59459 0.78273 323.82320 DYNA INTERN> 78.09550 121.05257 0.00000 39.76289 35.35479 DYNA EXTERN> -193.44294 -1168.11677 0.00000 -150.38428 0.00000 DYNA PRESS> 0.00000 -215.88214 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 -994.14559 258.35014 -1252.49573 312.89460 DYNA PROP> 20.91500 -991.13340 264.86154 3.01219 382.33647 DYNA INTERN> 75.79757 101.50361 0.00000 36.98511 37.35758 DYNA EXTERN> -177.93186 -1177.49806 0.00000 -148.70968 0.00000 DYNA PRESS> 0.00000 -254.89098 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 -993.96293 257.01198 -1250.97491 311.27392 DYNA PROP> 20.40622 -991.19541 263.75877 2.76752 275.16264 DYNA INTERN> 69.17363 107.78921 0.00000 38.82551 42.50956 DYNA EXTERN> -172.29891 -1186.44321 0.00000 -150.53069 0.00000 DYNA PRESS> 0.00000 -183.44176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203200 406.40000 -993.96293 257.01198 -1250.97491 311.27392 DYNA PROP> 20.40622 -994.08719 263.75877 -0.12426 275.16264 DYNA INTERN> 69.17363 107.78921 0.00000 38.82551 42.50956 DYNA EXTERN> -172.29891 -1186.44321 0.00000 -150.53069 0.00000 DYNA PRESS> 0.00000 -183.44176 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 -993.96954 244.69386 -1238.66340 296.35512 DYNA PROP> 21.19643 -991.10722 251.64356 2.86232 242.29917 DYNA INTERN> 84.02882 103.63995 0.00000 41.84270 36.80966 DYNA EXTERN> -177.76824 -1177.38204 0.00000 -149.83426 0.00000 DYNA PRESS> 0.00000 -161.53278 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 -993.38901 238.19089 -1231.57990 288.47921 DYNA PROP> 22.46372 -991.32052 245.87292 2.06849 477.81795 DYNA INTERN> 96.89066 104.86047 0.00000 35.20342 31.57121 DYNA EXTERN> -171.69006 -1176.25009 0.00000 -152.16552 0.00000 DYNA PRESS> 0.00000 -318.54530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.38901 238.19089 -1231.57990 288.47921 DYNA PROP> 22.46372 -991.03813 245.87292 2.35087 477.81795 DYNA INTERN> 96.89066 104.86047 0.00000 35.20342 31.57121 DYNA EXTERN> -171.69006 -1176.25009 0.00000 -152.16552 0.00000 DYNA PRESS> 0.00000 -318.54530 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 -993.72431 248.27658 -1242.00089 300.69424 DYNA PROP> 21.97030 -991.35256 255.71065 2.37175 49.98757 DYNA INTERN> 83.87326 101.05793 0.00000 37.90474 33.91125 DYNA EXTERN> -172.23086 -1172.83250 0.00000 -153.68470 0.00000 DYNA PRESS> 0.00000 -33.32504 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 -993.64667 260.39085 -1254.03752 315.36615 DYNA PROP> 20.95762 -991.31087 267.74605 2.33581 111.68577 DYNA INTERN> 73.37439 117.84503 0.00000 35.38944 32.61925 DYNA EXTERN> -172.70247 -1187.79320 0.00000 -152.76996 0.00000 DYNA PRESS> 0.00000 -74.45718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.64667 260.39085 -1254.03752 315.36615 DYNA PROP> 20.95762 -990.61177 267.74605 3.03490 111.68577 DYNA INTERN> 73.37439 117.84503 0.00000 35.38944 32.61925 DYNA EXTERN> -172.70247 -1187.79320 0.00000 -152.76996 0.00000 DYNA PRESS> 0.00000 -74.45718 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 -993.18294 233.49262 -1226.67556 282.78901 DYNA PROP> 22.16327 -991.16118 241.13421 2.02176 -24.48819 DYNA INTERN> 83.71356 118.21968 0.00000 42.13241 39.58051 DYNA EXTERN> -174.10337 -1185.67346 0.00000 -150.54489 0.00000 DYNA PRESS> 0.00000 16.32546 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 -993.36344 258.38227 -1251.74571 312.93351 DYNA PROP> 21.94524 -991.14786 265.77529 2.21558 -151.05793 DYNA INTERN> 84.47209 104.25084 0.00000 36.66339 31.47729 DYNA EXTERN> -182.17421 -1173.30114 0.00000 -153.13397 0.00000 DYNA PRESS> 0.00000 100.70529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203800 407.60000 -993.36344 258.38227 -1251.74571 312.93351 DYNA PROP> 21.94524 -988.52340 265.77529 4.84003 -151.05793 DYNA INTERN> 84.47209 104.25084 0.00000 36.66339 31.47729 DYNA EXTERN> -182.17421 -1173.30114 0.00000 -153.13397 0.00000 DYNA PRESS> 0.00000 100.70529 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 -992.85058 237.90135 -1230.75192 288.12853 DYNA PROP> 22.55187 -991.23763 245.90230 1.61295 224.14264 DYNA INTERN> 92.08324 111.14149 0.00000 36.96541 36.58004 DYNA EXTERN> -174.52136 -1179.55388 0.00000 -153.44688 0.00000 DYNA PRESS> 0.00000 -149.42843 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 -993.44343 231.09836 -1224.54180 279.88926 DYNA PROP> 22.05389 -991.27423 238.44656 2.16921 548.82791 DYNA INTERN> 96.61318 104.74038 0.00000 35.22972 38.25595 DYNA EXTERN> -170.35386 -1175.36781 0.00000 -153.65936 0.00000 DYNA PRESS> 0.00000 -365.88527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.64131 244.48517 -1238.12647 296.10236 AVER PROP> 21.57857 -991.21959 251.74822 2.42171 255.37667 AVER INTERN> 81.75079 112.06699 0.00000 38.02402 34.85610 AVER EXTERN> -174.57510 -1178.42979 0.00000 -151.81948 0.00000 AVER PRESS> 0.00000 -170.25111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 408.00000 0.37432 8.41877 8.66061 10.19619 FLUC PROP> 0.58876 0.08040 8.19272 0.39551 236.21638 FLUC INTERN> 5.89349 7.37891 0.00000 3.43568 4.23100 FLUC EXTERN> 6.26719 7.64139 0.00000 1.95572 0.00000 FLUC PRESS> 0.00000 157.47759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33479675E-05 -1.33479675E-05 E AT STEP 0 : -991.21291 -991.21291 CORR. COEFFICIENT : -4.79255291E-02 -4.79255291E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.44343 231.09836 -1224.54180 279.88926 DYNA PROP> 22.05389 -990.57472 238.44656 2.86871 548.82791 DYNA INTERN> 96.61318 104.74038 0.00000 35.22972 38.25595 DYNA EXTERN> -170.35386 -1175.36781 0.00000 -153.65936 0.00000 DYNA PRESS> 0.00000 -365.88527 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 -993.31702 246.99584 -1240.31287 299.14311 DYNA PROP> 22.01410 -991.30872 254.55615 2.00830 617.12421 DYNA INTERN> 85.85656 110.78523 0.00000 32.55243 31.50768 DYNA EXTERN> -159.14077 -1189.13885 0.00000 -152.73515 0.00000 DYNA PRESS> 0.00000 -411.41614 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 -994.19280 246.11481 -1240.30761 298.07607 DYNA PROP> 20.78485 -991.18678 252.89480 3.00603 -95.63140 DYNA INTERN> 77.43808 102.93688 0.00000 47.23391 33.38949 DYNA EXTERN> -166.86978 -1185.34948 0.00000 -149.08671 0.00000 DYNA PRESS> 0.00000 63.75426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.19280 246.11481 -1240.30761 298.07607 DYNA PROP> 20.78485 -991.45264 252.89480 2.74016 -95.63140 DYNA INTERN> 77.43808 102.93688 0.00000 47.23391 33.38949 DYNA EXTERN> -166.86978 -1185.34948 0.00000 -149.08671 0.00000 DYNA PRESS> 0.00000 63.75426 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 -994.06070 253.64210 -1247.70280 307.19256 DYNA PROP> 20.92812 -991.17313 260.47048 2.88756 212.82218 DYNA INTERN> 82.37741 105.84935 0.00000 32.24178 40.76964 DYNA EXTERN> -170.20659 -1194.07693 0.00000 -144.65746 0.00000 DYNA PRESS> 0.00000 -141.88145 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 -993.78732 251.56374 -1245.35107 304.67542 DYNA PROP> 21.70937 -991.18763 258.66544 2.59969 -64.59324 DYNA INTERN> 87.57231 111.41094 0.00000 32.85599 27.57228 DYNA EXTERN> -179.41634 -1178.74343 0.00000 -146.60282 0.00000 DYNA PRESS> 0.00000 43.06216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78732 251.56374 -1245.35107 304.67542 DYNA PROP> 21.70937 -993.58696 258.66544 0.20036 -64.59324 DYNA INTERN> 87.57231 111.41094 0.00000 32.85599 27.57228 DYNA EXTERN> -179.41634 -1178.74343 0.00000 -146.60282 0.00000 DYNA PRESS> 0.00000 43.06216 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 -994.12949 254.24787 -1248.37735 307.92622 DYNA PROP> 21.51860 -991.24823 261.27998 2.88125 -11.32326 DYNA INTERN> 76.94367 102.80987 0.00000 35.73069 33.60119 DYNA EXTERN> -172.60855 -1179.93953 0.00000 -144.91469 0.00000 DYNA PRESS> 0.00000 7.54884 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 -993.73717 236.77202 -1230.50919 286.76077 DYNA PROP> 21.87636 -991.21989 244.18296 2.51729 504.44664 DYNA INTERN> 86.16965 113.75178 0.00000 34.49261 33.62037 DYNA EXTERN> -185.90807 -1168.34766 0.00000 -144.28787 0.00000 DYNA PRESS> 0.00000 -336.29776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73717 236.77202 -1230.50919 286.76077 DYNA PROP> 21.87636 -991.07369 244.18296 2.66349 504.44664 DYNA INTERN> 86.16965 113.75178 0.00000 34.49261 33.62037 DYNA EXTERN> -185.90807 -1168.34766 0.00000 -144.28787 0.00000 DYNA PRESS> 0.00000 -336.29776 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 -993.59843 239.61326 -1233.21169 290.20187 DYNA PROP> 21.75442 -991.18140 247.16866 2.41703 74.60477 DYNA INTERN> 84.36917 113.72185 0.00000 36.86630 31.05464 DYNA EXTERN> -171.23859 -1183.80904 0.00000 -144.17602 0.00000 DYNA PRESS> 0.00000 -49.73651 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 -993.41634 239.69537 -1233.11171 290.30132 DYNA PROP> 21.54885 -991.16080 247.41026 2.25554 437.91779 DYNA INTERN> 87.66556 108.24314 0.00000 39.37887 36.27148 DYNA EXTERN> -181.69232 -1176.95638 0.00000 -146.02206 0.00000 DYNA PRESS> 0.00000 -291.94519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41634 239.69537 -1233.11171 290.30132 DYNA PROP> 21.54885 -989.98643 247.41026 3.42991 437.91779 DYNA INTERN> 87.66556 108.24314 0.00000 39.37887 36.27148 DYNA EXTERN> -181.69232 -1176.95638 0.00000 -146.02206 0.00000 DYNA PRESS> 0.00000 -291.94519 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 -993.71843 243.45763 -1237.17606 294.85788 DYNA PROP> 21.25094 -991.17661 250.91364 2.54182 21.54056 DYNA INTERN> 83.17379 103.74356 0.00000 44.34673 37.82698 DYNA EXTERN> -167.55041 -1191.68885 0.00000 -147.02785 0.00000 DYNA PRESS> 0.00000 -14.36037 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 -993.28056 232.18710 -1225.46766 281.20785 DYNA PROP> 21.85924 -991.19896 239.98634 2.08160 400.97490 DYNA INTERN> 82.09009 118.05734 0.00000 43.09425 40.56708 DYNA EXTERN> -172.76018 -1188.54275 0.00000 -147.97350 0.00000 DYNA PRESS> 0.00000 -267.31660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.66862 244.54796 -1238.21658 296.17841 AVER PROP> 21.61618 -991.21007 251.92642 2.45855 244.75590 AVER INTERN> 83.50988 112.19474 0.00000 36.81401 34.19689 AVER EXTERN> -175.43139 -1182.46857 0.00000 -147.03215 0.00000 AVER PRESS> 0.00000 -163.17060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 410.00000 0.36764 8.40881 8.65807 10.18413 FLUC PROP> 0.62978 0.06015 8.16917 0.39768 259.36023 FLUC INTERN> 6.51815 6.77875 0.00000 4.57063 3.88727 FLUC EXTERN> 6.71812 7.38150 0.00000 3.04587 0.00000 FLUC PRESS> 0.00000 172.90682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.37740912E-05 7.37740912E-05 E AT STEP 0 : -991.24700 -991.24700 CORR. COEFFICIENT : 0.35406121 0.35406121 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28056 232.18710 -1225.46766 281.20785 DYNA PROP> 21.85924 -992.45658 239.98634 0.82398 400.97490 DYNA INTERN> 82.09009 118.05734 0.00000 43.09425 40.56708 DYNA EXTERN> -172.76018 -1188.54275 0.00000 -147.97350 0.00000 DYNA PRESS> 0.00000 -267.31660 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 -992.90497 244.86410 -1237.76907 296.56129 DYNA PROP> 22.90518 -991.18831 252.91808 1.71666 643.36707 DYNA INTERN> 90.97760 113.71339 0.00000 29.42001 31.28037 DYNA EXTERN> -178.56782 -1172.68038 0.00000 -151.91223 0.00000 DYNA PRESS> 0.00000 -428.91138 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 -993.46500 237.26533 -1230.73033 287.35823 DYNA PROP> 21.99245 -991.22218 244.92096 2.24282 -78.67015 DYNA INTERN> 81.72514 128.02371 0.00000 31.66420 29.69896 DYNA EXTERN> -171.85279 -1179.63894 0.00000 -150.35060 0.00000 DYNA PRESS> 0.00000 52.44677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.46500 237.26533 -1230.73033 287.35823 DYNA PROP> 21.99245 -992.31115 244.92096 1.15385 -78.67015 DYNA INTERN> 81.72514 128.02371 0.00000 31.66420 29.69896 DYNA EXTERN> -171.85279 -1179.63894 0.00000 -150.35060 0.00000 DYNA PRESS> 0.00000 52.44677 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 -993.35944 245.54164 -1238.90109 297.38189 DYNA PROP> 21.90931 -991.18555 253.29747 2.17389 132.58506 DYNA INTERN> 87.39756 114.82659 0.00000 35.03685 36.19981 DYNA EXTERN> -174.86210 -1187.24354 0.00000 -150.25626 0.00000 DYNA PRESS> 0.00000 -88.39004 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 -994.10621 244.42739 -1238.53359 296.03238 DYNA PROP> 21.51724 -991.22046 251.61319 2.88575 236.63211 DYNA INTERN> 93.86000 109.14427 0.00000 34.00132 34.94029 DYNA EXTERN> -178.54341 -1178.04112 0.00000 -153.89495 0.00000 DYNA PRESS> 0.00000 -157.75474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.10621 244.42739 -1238.53359 296.03238 DYNA PROP> 21.51724 -992.04007 251.61319 2.06614 236.63211 DYNA INTERN> 93.86000 109.14427 0.00000 34.00132 34.94029 DYNA EXTERN> -178.54341 -1178.04112 0.00000 -153.89495 0.00000 DYNA PRESS> 0.00000 -157.75474 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 -993.79672 250.41525 -1244.21197 303.28445 DYNA PROP> 21.80934 -991.17889 257.89154 2.61783 505.45456 DYNA INTERN> 77.49641 113.84533 0.00000 32.02459 34.87259 DYNA EXTERN> -171.27758 -1175.05648 0.00000 -156.11683 0.00000 DYNA PRESS> 0.00000 -336.96971 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 -993.64048 240.29356 -1233.93405 291.02580 DYNA PROP> 22.24954 -991.05088 247.88044 2.58961 427.64409 DYNA INTERN> 91.16684 109.72104 0.00000 33.73178 28.22754 DYNA EXTERN> -165.24764 -1176.86492 0.00000 -154.66868 0.00000 DYNA PRESS> 0.00000 -285.09606 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> 205600 411.20000 -993.64048 240.29356 -1233.93405 291.02580 DYNA PROP> 22.24954 -987.34939 247.88044 6.29109 427.64409 DYNA INTERN> 91.16684 109.72104 0.00000 33.73178 28.22754 DYNA EXTERN> -165.24764 -1176.86492 0.00000 -154.66868 0.00000 DYNA PRESS> 0.00000 -285.09606 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 -993.82675 243.54975 -1237.37650 294.96945 DYNA PROP> 22.29266 -991.21384 251.05879 2.61292 452.31538 DYNA INTERN> 95.53465 100.87170 0.00000 33.97169 37.60685 DYNA EXTERN> -170.85168 -1178.13180 0.00000 -156.37792 0.00000 DYNA PRESS> 0.00000 -301.54358 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 -993.39111 235.30598 -1228.69709 284.98521 DYNA PROP> 23.14985 -991.18109 243.35310 2.21002 513.36545 DYNA INTERN> 95.51928 119.06361 0.00000 33.45573 39.16473 DYNA EXTERN> -180.92951 -1181.50000 0.00000 -153.47094 0.00000 DYNA PRESS> 0.00000 -342.24364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.39111 235.30598 -1228.69709 284.98521 DYNA PROP> 23.14985 -989.69829 243.35310 3.69282 513.36545 DYNA INTERN> 95.51928 119.06361 0.00000 33.45573 39.16473 DYNA EXTERN> -180.92951 -1181.50000 0.00000 -153.47094 0.00000 DYNA PRESS> 0.00000 -342.24364 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 -993.71765 254.00021 -1247.71786 307.62628 DYNA PROP> 22.50982 -991.16744 261.79734 2.55021 411.69992 DYNA INTERN> 82.55056 110.10538 0.00000 35.27677 30.87642 DYNA EXTERN> -165.73678 -1188.67711 0.00000 -152.11309 0.00000 DYNA PRESS> 0.00000 -274.46661 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 -994.13721 250.94011 -1245.07732 303.92012 DYNA PROP> 21.75264 -990.97348 258.25326 3.16373 355.77992 DYNA INTERN> 87.48014 106.57835 0.00000 29.19699 32.87622 DYNA EXTERN> -172.06530 -1179.54525 0.00000 -149.59847 0.00000 DYNA PRESS> 0.00000 -237.18661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.67853 245.39460 -1239.07313 297.20380 AVER PROP> 21.99922 -991.15009 252.97616 2.52844 259.03225 AVER INTERN> 85.90807 112.66542 0.00000 36.21808 34.52914 AVER EXTERN> -174.14618 -1181.55202 0.00000 -152.69563 0.00000 AVER PRESS> 0.00000 -172.68817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 412.00000 0.42683 8.13720 8.44391 9.85517 FLUC PROP> 0.70951 0.06384 7.84843 0.46309 252.66487 FLUC INTERN> 6.56033 7.20572 0.00000 4.47743 4.06788 FLUC EXTERN> 6.29665 6.19448 0.00000 2.17143 0.00000 FLUC PRESS> 0.00000 168.44325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61473523E-05 1.61473523E-05 E AT STEP 0 : -991.15818 -991.15818 CORR. COEFFICIENT : 7.30127111E-02 7.30127111E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.13721 250.94011 -1245.07732 303.92012 DYNA PROP> 21.75264 -991.06663 258.25326 3.07058 355.77992 DYNA INTERN> 87.48014 106.57835 0.00000 29.19699 32.87622 DYNA EXTERN> -172.06530 -1179.54525 0.00000 -149.59847 0.00000 DYNA PRESS> 0.00000 -237.18661 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 -993.18411 243.34493 -1236.52904 294.72139 DYNA PROP> 22.43099 -991.03734 251.50159 2.14676 8.61197 DYNA INTERN> 91.96249 117.54959 0.00000 31.15724 33.41785 DYNA EXTERN> -172.94885 -1188.59497 0.00000 -149.07238 0.00000 DYNA PRESS> 0.00000 -5.74131 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 -993.19513 248.23244 -1241.42756 300.64078 DYNA PROP> 22.88456 -991.11406 256.45026 2.08107 10.00964 DYNA INTERN> 84.74161 113.96390 0.00000 29.58672 32.62749 DYNA EXTERN> -172.01666 -1181.01548 0.00000 -149.31515 0.00000 DYNA PRESS> 0.00000 -6.67310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.19513 248.23244 -1241.42756 300.64078 DYNA PROP> 22.88456 -992.02816 256.45026 1.16697 10.00964 DYNA INTERN> 84.74161 113.96390 0.00000 29.58672 32.62749 DYNA EXTERN> -172.01666 -1181.01548 0.00000 -149.31515 0.00000 DYNA PRESS> 0.00000 -6.67310 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 -994.13234 244.62271 -1238.75505 296.26895 DYNA PROP> 21.31834 -991.04780 251.92895 3.08454 -38.57383 DYNA INTERN> 78.15939 105.97780 0.00000 38.78085 39.32922 DYNA EXTERN> -167.20027 -1183.12253 0.00000 -150.67951 0.00000 DYNA PRESS> 0.00000 25.71589 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 -993.59287 251.23848 -1244.83134 304.28147 DYNA PROP> 22.14991 -991.20121 259.05697 2.39166 329.04508 DYNA INTERN> 80.83579 117.81679 0.00000 36.14457 32.83336 DYNA EXTERN> -173.39999 -1186.63166 0.00000 -152.43020 0.00000 DYNA PRESS> 0.00000 -219.36339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.59287 251.23848 -1244.83134 304.28147 DYNA PROP> 22.14991 -992.65012 259.05697 0.94275 329.04508 DYNA INTERN> 80.83579 117.81679 0.00000 36.14457 32.83336 DYNA EXTERN> -173.39999 -1186.63166 0.00000 -152.43020 0.00000 DYNA PRESS> 0.00000 -219.36339 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 -993.66520 253.07954 -1246.74474 306.51124 DYNA PROP> 21.77344 -991.24210 260.75546 2.42310 413.92276 DYNA INTERN> 82.33464 105.44843 0.00000 34.45736 36.20556 DYNA EXTERN> -170.62004 -1178.13398 0.00000 -156.43671 0.00000 DYNA PRESS> 0.00000 -275.94851 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 -993.81713 250.09856 -1243.91569 302.90089 DYNA PROP> 21.62587 -991.20477 257.51000 2.61236 521.95679 DYNA INTERN> 86.36269 109.27067 0.00000 32.23830 32.99313 DYNA EXTERN> -174.76398 -1174.44275 0.00000 -155.57375 0.00000 DYNA PRESS> 0.00000 -347.97119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81713 250.09856 -1243.91569 302.90089 DYNA PROP> 21.62587 -992.53149 257.51000 1.28564 521.95679 DYNA INTERN> 86.36269 109.27067 0.00000 32.23830 32.99313 DYNA EXTERN> -174.76398 -1174.44275 0.00000 -155.57375 0.00000 DYNA PRESS> 0.00000 -347.97119 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 -992.97389 248.60742 -1241.58131 301.09493 DYNA PROP> 23.35590 -991.22300 257.14245 1.75089 133.61920 DYNA INTERN> 82.07380 120.12589 0.00000 35.45327 38.58566 DYNA EXTERN> -172.77582 -1194.24361 0.00000 -150.80049 0.00000 DYNA PRESS> 0.00000 -89.07946 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 -994.04381 256.43055 -1250.47436 310.56973 DYNA PROP> 21.76941 -991.01574 263.57009 3.02807 227.59968 DYNA INTERN> 84.80058 109.44036 0.00000 33.03181 35.86617 DYNA EXTERN> -191.31084 -1170.95757 0.00000 -151.34488 0.00000 DYNA PRESS> 0.00000 -151.73312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.04381 256.43055 -1250.47436 310.56973 DYNA PROP> 21.76941 -991.18747 263.57009 2.85634 227.59968 DYNA INTERN> 84.80058 109.44036 0.00000 33.03181 35.86617 DYNA EXTERN> -191.31084 -1170.95757 0.00000 -151.34488 0.00000 DYNA PRESS> 0.00000 -151.73312 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 -992.73285 234.53121 -1227.26406 284.04687 DYNA PROP> 23.43848 -991.17182 242.88392 1.56103 289.95597 DYNA INTERN> 92.11493 128.29715 0.00000 33.96555 39.19123 DYNA EXTERN> -183.58057 -1185.12837 0.00000 -152.12399 0.00000 DYNA PRESS> 0.00000 -193.30398 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 -993.38418 237.83203 -1231.21621 288.04458 DYNA PROP> 21.71081 -991.11298 245.46745 2.27120 316.19727 DYNA INTERN> 83.65922 119.36546 0.00000 31.83123 46.81060 DYNA EXTERN> -177.09378 -1184.70630 0.00000 -151.08264 0.00000 DYNA PRESS> 0.00000 -210.79818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.65513 246.20001 -1239.85515 298.17926 AVER PROP> 22.03217 -991.10803 253.84273 2.54710 259.32845 AVER INTERN> 85.12316 116.74673 0.00000 34.31971 34.91619 AVER EXTERN> -176.61716 -1182.44939 0.00000 -151.89439 0.00000 AVER PRESS> 0.00000 -172.88564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 414.00000 0.41700 8.36275 8.64155 10.12835 FLUC PROP> 0.69578 0.09379 8.09507 0.44808 246.60489 FLUC INTERN> 6.49946 7.08842 0.00000 3.69176 4.33152 FLUC EXTERN> 7.24473 7.34931 0.00000 2.42322 0.00000 FLUC PRESS> 0.00000 164.40326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.94548944E-05 -8.94548944E-05 E AT STEP 0 : -991.06326 -991.06326 CORR. COEFFICIENT : -0.27533520 -0.27533520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.38418 237.83203 -1231.21621 288.04458 DYNA PROP> 21.71081 -990.54152 245.46745 2.84266 316.19727 DYNA INTERN> 83.65922 119.36546 0.00000 31.83123 46.81060 DYNA EXTERN> -177.09378 -1184.70630 0.00000 -151.08264 0.00000 DYNA PRESS> 0.00000 -210.79818 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 -994.00713 241.58643 -1235.59356 292.59163 DYNA PROP> 21.18510 -991.08834 248.53891 2.91879 497.23850 DYNA INTERN> 81.86833 106.34932 0.00000 36.94216 45.20782 DYNA EXTERN> -178.63066 -1175.04485 0.00000 -152.28568 0.00000 DYNA PRESS> 0.00000 -331.49233 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 -993.78039 252.44568 -1246.22606 305.74355 DYNA PROP> 21.57120 -991.16579 259.71600 2.61460 334.40654 DYNA INTERN> 79.82932 113.08903 0.00000 39.45805 30.00482 DYNA EXTERN> -175.63505 -1181.45021 0.00000 -151.52203 0.00000 DYNA PRESS> 0.00000 -222.93769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78039 252.44568 -1246.22606 305.74355 DYNA PROP> 21.57120 -990.23269 259.71600 3.54770 334.40654 DYNA INTERN> 79.82932 113.08903 0.00000 39.45805 30.00482 DYNA EXTERN> -175.63505 -1181.45021 0.00000 -151.52203 0.00000 DYNA PRESS> 0.00000 -222.93769 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 -993.77996 243.02631 -1236.80627 294.33550 DYNA PROP> 22.30443 -991.18736 250.46372 2.59260 353.77818 DYNA INTERN> 84.17874 111.88685 0.00000 39.38706 36.42597 DYNA EXTERN> -172.64257 -1184.43982 0.00000 -151.60251 0.00000 DYNA PRESS> 0.00000 -235.85212 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 -994.33789 252.58996 -1246.92785 305.91829 DYNA PROP> 21.17294 -990.98059 259.47467 3.35731 310.35403 DYNA INTERN> 85.27059 100.16702 0.00000 39.23595 37.94185 DYNA EXTERN> -172.72549 -1185.97712 0.00000 -150.84066 0.00000 DYNA PRESS> 0.00000 -206.90269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.33789 252.58996 -1246.92785 305.91829 DYNA PROP> 21.17294 -988.49733 259.47467 5.84057 310.35403 DYNA INTERN> 85.27059 100.16702 0.00000 39.23595 37.94185 DYNA EXTERN> -172.72549 -1185.97712 0.00000 -150.84066 0.00000 DYNA PRESS> 0.00000 -206.90269 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 -993.60760 248.09827 -1241.70587 300.47829 DYNA PROP> 21.83064 -991.13691 255.64103 2.47069 315.75730 DYNA INTERN> 80.07873 112.62037 0.00000 41.00491 36.96056 DYNA EXTERN> -175.27554 -1187.43898 0.00000 -149.65592 0.00000 DYNA PRESS> 0.00000 -210.50487 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 -993.90994 236.19231 -1230.10225 286.05867 DYNA PROP> 20.65382 -990.90437 243.26133 3.00556 -107.51434 DYNA INTERN> 79.02894 126.15846 0.00000 37.60670 30.33190 DYNA EXTERN> -173.25067 -1183.64734 0.00000 -146.33024 0.00000 DYNA PRESS> 0.00000 71.67623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.90994 236.19231 -1230.10225 286.05867 DYNA PROP> 20.65382 -991.34498 243.26133 2.56496 -107.51434 DYNA INTERN> 79.02894 126.15846 0.00000 37.60670 30.33190 DYNA EXTERN> -173.25067 -1183.64734 0.00000 -146.33024 0.00000 DYNA PRESS> 0.00000 71.67623 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 -992.72378 243.19878 -1235.92256 294.54439 DYNA PROP> 23.28817 -991.20908 251.86513 1.51470 179.81721 DYNA INTERN> 84.36231 109.19196 0.00000 28.30354 33.09773 DYNA EXTERN> -168.33088 -1172.82561 0.00000 -149.72159 0.00000 DYNA PRESS> 0.00000 -119.87814 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 -993.50976 241.87649 -1235.38625 292.94293 DYNA PROP> 23.20542 -991.18042 249.96404 2.32934 498.84505 DYNA INTERN> 86.88791 116.00310 0.00000 32.40649 31.69702 DYNA EXTERN> -177.01691 -1172.01090 0.00000 -153.35297 0.00000 DYNA PRESS> 0.00000 -332.56337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.50976 241.87649 -1235.38625 292.94293 DYNA PROP> 23.20542 -991.39667 249.96404 2.11309 498.84505 DYNA INTERN> 86.88791 116.00310 0.00000 32.40649 31.69702 DYNA EXTERN> -177.01691 -1172.01090 0.00000 -153.35297 0.00000 DYNA PRESS> 0.00000 -332.56337 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 -993.34890 244.34140 -1237.69030 295.92825 DYNA PROP> 22.86977 -991.16521 252.49350 2.18368 652.11161 DYNA INTERN> 84.90748 105.32654 0.00000 41.86863 40.31131 DYNA EXTERN> -178.16638 -1180.53856 0.00000 -151.39931 0.00000 DYNA PRESS> 0.00000 -434.74107 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 -994.28782 259.97451 -1254.26233 314.86192 DYNA PROP> 21.55504 -991.10228 267.12664 3.18554 146.76880 DYNA INTERN> 83.76558 101.07696 0.00000 39.31784 35.58902 DYNA EXTERN> -173.61059 -1191.11481 0.00000 -149.28633 0.00000 DYNA PRESS> 0.00000 -97.84587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.64530 243.86451 -1237.50980 295.35067 AVER PROP> 21.97021 -991.12276 251.43304 2.52253 242.25358 AVER INTERN> 83.57378 113.23735 0.00000 37.32770 37.27053 AVER EXTERN> -173.13335 -1185.20207 0.00000 -150.58375 0.00000 AVER PRESS> 0.00000 -161.50238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 416.00000 0.48042 9.04200 9.38437 10.95100 FLUC PROP> 0.82019 0.07743 8.72715 0.52387 249.64517 FLUC INTERN> 6.82418 8.07145 0.00000 4.73082 4.63123 FLUC EXTERN> 6.95435 7.29249 0.00000 1.83369 0.00000 FLUC PRESS> 0.00000 166.43011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.22101461E-05 7.22101461E-05 E AT STEP 0 : -991.15890 -991.15890 CORR. COEFFICIENT : 0.26922231 0.26922231 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28782 259.97451 -1254.26233 314.86192 DYNA PROP> 21.55504 -993.91945 267.12664 0.36836 146.76880 DYNA INTERN> 83.76558 101.07696 0.00000 39.31784 35.58902 DYNA EXTERN> -173.61059 -1191.11481 0.00000 -149.28633 0.00000 DYNA PRESS> 0.00000 -97.84587 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 -993.24577 238.89772 -1232.14349 289.33527 DYNA PROP> 22.39354 -991.09406 246.87452 2.15171 -164.61966 DYNA INTERN> 94.61765 116.80720 0.00000 44.01333 34.34519 DYNA EXTERN> -173.74058 -1198.76971 0.00000 -149.41657 0.00000 DYNA PRESS> 0.00000 109.74644 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 -993.70185 237.67487 -1231.37672 287.85423 DYNA PROP> 22.44359 -991.13273 245.50554 2.56912 31.43288 DYNA INTERN> 87.35820 123.53124 0.00000 42.33526 38.29138 DYNA EXTERN> -187.64307 -1187.13385 0.00000 -148.11587 0.00000 DYNA PRESS> 0.00000 -20.95525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70185 237.67487 -1231.37672 287.85423 DYNA PROP> 22.44359 -992.10589 245.50554 1.59597 31.43288 DYNA INTERN> 87.35820 123.53124 0.00000 42.33526 38.29138 DYNA EXTERN> -187.64307 -1187.13385 0.00000 -148.11587 0.00000 DYNA PRESS> 0.00000 -20.95525 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 -993.54101 244.83254 -1238.37355 296.52308 DYNA PROP> 22.87691 -991.07571 252.83274 2.46530 448.53644 DYNA INTERN> 90.13773 111.92056 0.00000 35.35898 42.18203 DYNA EXTERN> -176.02734 -1195.18079 0.00000 -146.76471 0.00000 DYNA PRESS> 0.00000 -299.02429 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 -993.17928 230.13314 -1223.31242 278.72025 DYNA PROP> 23.26423 -991.22030 238.48554 1.95898 -22.22054 DYNA INTERN> 89.11671 112.58342 0.00000 44.61580 37.88959 DYNA EXTERN> -170.55700 -1186.64186 0.00000 -150.31908 0.00000 DYNA PRESS> 0.00000 14.81369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17928 230.13314 -1223.31242 278.72025 DYNA PROP> 23.26423 -991.15412 238.48554 2.02516 -22.22054 DYNA INTERN> 89.11671 112.58342 0.00000 44.61580 37.88959 DYNA EXTERN> -170.55700 -1186.64186 0.00000 -150.31908 0.00000 DYNA PRESS> 0.00000 14.81369 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 -993.34250 231.69459 -1225.03709 280.61136 DYNA PROP> 22.80255 -991.15437 239.91762 2.18812 319.52590 DYNA INTERN> 90.95797 110.42138 0.00000 46.10404 36.59324 DYNA EXTERN> -176.53019 -1181.69139 0.00000 -150.89215 0.00000 DYNA PRESS> 0.00000 -213.01727 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 -993.42184 237.52499 -1230.94684 287.67272 DYNA PROP> 22.39474 -991.23569 245.48455 2.18616 -67.60947 DYNA INTERN> 82.30062 120.76613 0.00000 42.19269 33.93642 DYNA EXTERN> -176.07240 -1184.81179 0.00000 -149.25851 0.00000 DYNA PRESS> 0.00000 45.07298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208600 417.20000 -993.42184 237.52499 -1230.94684 287.67272 DYNA PROP> 22.39474 -991.82125 245.48455 1.60060 -67.60947 DYNA INTERN> 82.30062 120.76613 0.00000 42.19269 33.93642 DYNA EXTERN> -176.07240 -1184.81179 0.00000 -149.25851 0.00000 DYNA PRESS> 0.00000 45.07298 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 -994.31442 252.74320 -1247.05761 306.10388 DYNA PROP> 21.14869 -991.11376 259.80944 3.20065 19.73143 DYNA INTERN> 80.61015 112.27728 0.00000 40.80457 32.12660 DYNA EXTERN> -178.11719 -1188.33528 0.00000 -146.42374 0.00000 DYNA PRESS> 0.00000 -13.15429 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 -993.58061 240.58732 -1234.16793 291.38159 DYNA PROP> 22.16469 -991.17372 248.53183 2.40689 696.23138 DYNA INTERN> 83.49822 116.43565 0.00000 43.78491 29.72726 DYNA EXTERN> -180.67492 -1179.13310 0.00000 -147.80595 0.00000 DYNA PRESS> 0.00000 -464.15425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.58061 240.58732 -1234.16793 291.38159 DYNA PROP> 22.16469 -992.06447 248.53183 1.51614 696.23138 DYNA INTERN> 83.49822 116.43565 0.00000 43.78491 29.72726 DYNA EXTERN> -180.67492 -1179.13310 0.00000 -147.80595 0.00000 DYNA PRESS> 0.00000 -464.15425 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 -993.30722 236.30879 -1229.61601 286.19974 DYNA PROP> 22.74190 -991.03605 244.33272 2.27117 -155.18315 DYNA INTERN> 88.58298 114.72868 0.00000 34.52536 36.19545 DYNA EXTERN> -171.39213 -1187.04232 0.00000 -145.21404 0.00000 DYNA PRESS> 0.00000 103.45543 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 -993.93880 249.94647 -1243.88526 302.71669 DYNA PROP> 21.87073 -990.92826 257.30256 3.01053 155.40914 DYNA INTERN> 79.57436 118.76198 0.00000 48.80012 33.52912 DYNA EXTERN> -182.61180 -1195.67830 0.00000 -146.26073 0.00000 DYNA PRESS> 0.00000 -103.60610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.69923 244.09331 -1237.79254 295.62777 AVER PROP> 22.32205 -991.11785 251.83704 2.58138 254.24907 AVER INTERN> 86.41863 111.84618 0.00000 39.47268 34.33974 AVER EXTERN> -175.57689 -1185.84677 0.00000 -148.44612 0.00000 AVER PRESS> 0.00000 -169.49938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 418.00000 0.49038 8.77354 9.10743 10.62586 FLUC PROP> 0.78747 0.08882 8.45203 0.53430 282.32689 FLUC INTERN> 6.43719 7.27554 0.00000 4.02421 4.25578 FLUC EXTERN> 6.77821 6.11371 0.00000 1.98723 0.00000 FLUC PRESS> 0.00000 188.21793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.66134315E-05 4.66134315E-05 E AT STEP 0 : -991.14118 -991.14118 CORR. COEFFICIENT : 0.15150608 0.15150608 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.93880 249.94647 -1243.88526 302.71669 DYNA PROP> 21.87073 -992.56003 257.30256 1.37876 155.40914 DYNA INTERN> 79.57436 118.76198 0.00000 48.80012 33.52912 DYNA EXTERN> -182.61180 -1195.67830 0.00000 -146.26073 0.00000 DYNA PRESS> 0.00000 -103.60610 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 -993.48524 246.19939 -1239.68463 298.17851 DYNA PROP> 22.31881 -990.91988 253.81163 2.56536 292.52187 DYNA INTERN> 81.65441 114.95697 0.00000 39.98913 32.99534 DYNA EXTERN> -175.29576 -1183.47800 0.00000 -150.50673 0.00000 DYNA PRESS> 0.00000 -195.01458 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 -993.25162 235.78957 -1229.04118 285.57089 DYNA PROP> 22.73259 -991.12170 243.74120 2.12992 160.16066 DYNA INTERN> 83.25923 124.67053 0.00000 32.18828 31.21816 DYNA EXTERN> -170.39819 -1176.62405 0.00000 -153.35515 0.00000 DYNA PRESS> 0.00000 -106.77377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.25162 235.78957 -1229.04118 285.57089 DYNA PROP> 22.73259 -990.18973 243.74120 3.06188 160.16066 DYNA INTERN> 83.25923 124.67053 0.00000 32.18828 31.21816 DYNA EXTERN> -170.39819 -1176.62405 0.00000 -153.35515 0.00000 DYNA PRESS> 0.00000 -106.77377 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 -993.78603 241.78800 -1235.57403 292.83576 DYNA PROP> 22.02465 -991.04169 249.30410 2.74434 138.27713 DYNA INTERN> 78.04628 121.02944 0.00000 43.12385 37.45390 DYNA EXTERN> -172.53687 -1191.55476 0.00000 -151.13588 0.00000 DYNA PRESS> 0.00000 -92.18475 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 -993.16841 242.12067 -1235.28908 293.23865 DYNA PROP> 22.87362 -991.20445 250.43227 1.96396 425.01975 DYNA INTERN> 88.51007 118.94229 0.00000 26.25106 40.26380 DYNA EXTERN> -176.35243 -1179.83323 0.00000 -153.07064 0.00000 DYNA PRESS> 0.00000 -283.34650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16841 242.12067 -1235.28908 293.23865 DYNA PROP> 22.87362 -992.07412 250.43227 1.09429 425.01975 DYNA INTERN> 88.51007 118.94229 0.00000 26.25106 40.26380 DYNA EXTERN> -176.35243 -1179.83323 0.00000 -153.07064 0.00000 DYNA PRESS> 0.00000 -283.34650 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 -993.14066 234.78347 -1227.92413 284.35238 DYNA PROP> 22.75788 -991.09545 242.98041 2.04521 105.92688 DYNA INTERN> 89.91217 113.87786 0.00000 41.10378 39.18839 DYNA EXTERN> -176.53509 -1183.72171 0.00000 -151.74953 0.00000 DYNA PRESS> 0.00000 -70.61792 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 -993.03980 243.20889 -1236.24870 294.55663 DYNA PROP> 22.51432 -990.99694 251.24616 2.04287 44.42096 DYNA INTERN> 87.14430 120.45264 0.00000 45.89863 37.38347 DYNA EXTERN> -180.12940 -1200.35595 0.00000 -146.64237 0.00000 DYNA PRESS> 0.00000 -29.61397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.03980 243.20889 -1236.24870 294.55663 DYNA PROP> 22.51432 -992.54165 251.24616 0.49815 44.42096 DYNA INTERN> 87.14430 120.45264 0.00000 45.89863 37.38347 DYNA EXTERN> -180.12940 -1200.35595 0.00000 -146.64237 0.00000 DYNA PRESS> 0.00000 -29.61397 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 -993.73350 248.65833 -1242.39183 301.15659 DYNA PROP> 21.57102 -990.85517 255.96266 2.87833 124.75626 DYNA INTERN> 87.26451 111.25243 0.00000 45.28760 38.21903 DYNA EXTERN> -182.78614 -1193.35460 0.00000 -148.27466 0.00000 DYNA PRESS> 0.00000 -83.17084 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 -993.18711 230.16889 -1223.35600 278.76355 DYNA PROP> 22.55006 -990.89007 237.95138 2.29704 262.13044 DYNA INTERN> 90.25333 107.50297 0.00000 46.05180 40.97541 DYNA EXTERN> -178.51414 -1177.78631 0.00000 -151.83906 0.00000 DYNA PRESS> 0.00000 -174.75363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18711 230.16889 -1223.35600 278.76355 DYNA PROP> 22.55006 -992.96815 237.95138 0.21895 262.13044 DYNA INTERN> 90.25333 107.50297 0.00000 46.05180 40.97541 DYNA EXTERN> -178.51414 -1177.78631 0.00000 -151.83906 0.00000 DYNA PRESS> 0.00000 -174.75363 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 -993.87234 245.23038 -1239.10272 297.00491 DYNA PROP> 20.91663 -990.77205 252.30350 3.10029 215.81499 DYNA INTERN> 84.46398 109.69717 0.00000 32.86598 31.66788 DYNA EXTERN> -164.74557 -1182.01302 0.00000 -151.03914 0.00000 DYNA PRESS> 0.00000 -143.87666 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 -993.93131 245.38343 -1239.31474 297.19028 DYNA PROP> 20.96056 -990.79930 252.40107 3.13201 145.86292 DYNA INTERN> 73.48040 115.69837 0.00000 46.96038 35.28501 DYNA EXTERN> -167.03194 -1193.82188 0.00000 -149.88508 0.00000 DYNA PRESS> 0.00000 -97.24195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.49612 245.69991 -1239.19603 297.57358 AVER PROP> 22.05138 -990.95817 253.31132 2.53794 250.69234 AVER INTERN> 85.66088 114.27352 0.00000 39.33969 36.23828 AVER EXTERN> -179.68567 -1184.53730 0.00000 -150.48542 0.00000 AVER PRESS> 0.00000 -167.12823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 420.00000 0.36437 8.61417 8.84848 10.43285 FLUC PROP> 0.60752 0.10689 8.41445 0.37447 252.50869 FLUC INTERN> 6.14941 7.03837 0.00000 5.51818 3.96480 FLUC EXTERN> 6.92715 8.99926 0.00000 2.69514 0.00000 FLUC PRESS> 0.00000 168.33913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09955864E-04 2.09955864E-04 E AT STEP 0 : -991.06326 -991.06326 CORR. COEFFICIENT : 0.56700088 0.56700088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.93131 245.38343 -1239.31474 297.19028 DYNA PROP> 20.96056 -990.57537 252.40107 3.35593 145.86292 DYNA INTERN> 73.48040 115.69837 0.00000 46.96038 35.28501 DYNA EXTERN> -167.03194 -1193.82188 0.00000 -149.88508 0.00000 DYNA PRESS> 0.00000 -97.24195 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 -993.51199 242.20697 -1235.71896 293.34318 DYNA PROP> 22.32739 -991.11467 249.98163 2.39732 137.31882 DYNA INTERN> 82.92458 117.26839 0.00000 39.52917 36.33254 DYNA EXTERN> -176.72080 -1181.55617 0.00000 -153.49668 0.00000 DYNA PRESS> 0.00000 -91.54588 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 -993.58801 256.22977 -1249.81777 310.32655 DYNA PROP> 22.00891 -991.00771 263.92774 2.58030 450.93733 DYNA INTERN> 83.09583 107.40472 0.00000 32.52992 35.94818 DYNA EXTERN> -172.82857 -1182.18452 0.00000 -153.78335 0.00000 DYNA PRESS> 0.00000 -300.62488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.58801 256.22977 -1249.81777 310.32655 DYNA PROP> 22.00891 -990.22095 263.92774 3.36706 450.93733 DYNA INTERN> 83.09583 107.40472 0.00000 32.52992 35.94818 DYNA EXTERN> -172.82857 -1182.18452 0.00000 -153.78335 0.00000 DYNA PRESS> 0.00000 -300.62488 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 -993.69634 237.97498 -1231.67133 288.21771 DYNA PROP> 21.53651 -990.91964 245.41115 2.77670 -78.26676 DYNA INTERN> 91.61580 103.62652 0.00000 39.71105 40.39148 DYNA EXTERN> -186.97845 -1166.19467 0.00000 -153.84307 0.00000 DYNA PRESS> 0.00000 52.17784 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 -993.15358 246.02849 -1239.18207 297.97152 DYNA PROP> 22.35260 -990.96502 253.92967 2.18856 -15.79636 DYNA INTERN> 77.41043 112.71757 0.00000 38.56931 37.27055 DYNA EXTERN> -176.57507 -1178.10591 0.00000 -150.46895 0.00000 DYNA PRESS> 0.00000 10.53090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15358 246.02849 -1239.18207 297.97152 DYNA PROP> 22.35260 -989.11920 253.92967 4.03438 -15.79636 DYNA INTERN> 77.41043 112.71757 0.00000 38.56931 37.27055 DYNA EXTERN> -176.57507 -1178.10591 0.00000 -150.46895 0.00000 DYNA PRESS> 0.00000 10.53090 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 -993.38422 236.10891 -1229.49313 285.95767 DYNA PROP> 22.46640 -991.03724 243.97305 2.34697 216.44130 DYNA INTERN> 83.83941 122.62374 0.00000 40.65223 36.01522 DYNA EXTERN> -172.54921 -1188.78938 0.00000 -151.28514 0.00000 DYNA PRESS> 0.00000 -144.29420 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 -993.50002 240.01233 -1233.51235 290.68520 DYNA PROP> 22.73423 -991.09963 247.79891 2.40039 685.98206 DYNA INTERN> 89.87402 124.02854 0.00000 36.56401 35.93990 DYNA EXTERN> -183.74439 -1185.69776 0.00000 -150.47666 0.00000 DYNA PRESS> 0.00000 -457.32137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.50002 240.01233 -1233.51235 290.68520 DYNA PROP> 22.73423 -990.23722 247.79891 3.26279 685.98206 DYNA INTERN> 89.87402 124.02854 0.00000 36.56401 35.93990 DYNA EXTERN> -183.74439 -1185.69776 0.00000 -150.47666 0.00000 DYNA PRESS> 0.00000 -457.32137 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 -993.31752 241.07661 -1234.39412 291.97417 DYNA PROP> 22.33648 -991.13038 248.89236 2.18714 378.29127 DYNA INTERN> 82.97037 118.44104 0.00000 40.28088 39.05152 DYNA EXTERN> -184.00810 -1182.02103 0.00000 -149.10880 0.00000 DYNA PRESS> 0.00000 -252.19418 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 -993.56435 250.96189 -1244.52624 303.94649 DYNA PROP> 21.69862 -991.15109 258.64324 2.41326 74.04313 DYNA INTERN> 77.52888 111.20388 0.00000 37.69004 35.93550 DYNA EXTERN> -175.24598 -1182.56056 0.00000 -149.07799 0.00000 DYNA PRESS> 0.00000 -49.36209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210800 421.60000 -993.56435 250.96189 -1244.52624 303.94649 DYNA PROP> 21.69862 -989.15830 258.64324 4.40605 74.04313 DYNA INTERN> 77.52888 111.20388 0.00000 37.69004 35.93550 DYNA EXTERN> -175.24598 -1182.56056 0.00000 -149.07799 0.00000 DYNA PRESS> 0.00000 -49.36209 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 -993.58363 255.61598 -1249.19961 309.58319 DYNA PROP> 22.03524 -991.20854 263.16828 2.37509 210.72463 DYNA INTERN> 89.77853 99.77499 0.00000 39.67772 38.29728 DYNA EXTERN> -179.61821 -1185.04901 0.00000 -152.06091 0.00000 DYNA PRESS> 0.00000 -140.48309 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 -992.90185 222.12647 -1215.02831 269.02316 DYNA PROP> 22.12730 -991.07158 230.18329 1.83027 308.45486 DYNA INTERN> 78.09433 125.83412 0.00000 53.60942 41.92159 DYNA EXTERN> -184.21154 -1181.97922 0.00000 -148.29702 0.00000 DYNA PRESS> 0.00000 -205.63657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.56543 245.68299 -1239.24843 297.55308 AVER PROP> 21.91902 -991.04570 253.24306 2.51973 258.35521 AVER INTERN> 82.64747 113.67271 0.00000 40.86553 36.21955 AVER EXTERN> -179.51714 -1181.71371 0.00000 -151.42283 0.00000 AVER PRESS> 0.00000 -172.23681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 422.00000 0.34795 8.75583 8.96717 10.60442 FLUC PROP> 0.56168 0.08948 8.55078 0.37162 251.37176 FLUC INTERN> 5.94609 7.22394 0.00000 4.56856 3.98547 FLUC EXTERN> 6.33207 7.02419 0.00000 1.84299 0.00000 FLUC PRESS> 0.00000 167.58118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.79499266E-04 -1.79499266E-04 E AT STEP 0 : -990.95586 -990.95586 CORR. COEFFICIENT : -0.57911605 -0.57911605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90185 222.12647 -1215.02831 269.02316 DYNA PROP> 22.12730 -988.01245 230.18329 4.88940 308.45486 DYNA INTERN> 78.09433 125.83412 0.00000 53.60942 41.92159 DYNA EXTERN> -184.21154 -1181.97922 0.00000 -148.29702 0.00000 DYNA PRESS> 0.00000 -205.63657 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 -993.94823 256.60913 -1250.55736 310.78601 DYNA PROP> 20.75029 -990.86897 263.33674 3.07926 253.76991 DYNA INTERN> 75.87742 101.69402 0.00000 44.27193 35.01776 DYNA EXTERN> -181.67391 -1175.80591 0.00000 -149.93868 0.00000 DYNA PRESS> 0.00000 -169.17994 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 -993.92889 249.27158 -1243.20046 301.89931 DYNA PROP> 21.30176 -990.95660 256.27586 2.97229 403.86138 DYNA INTERN> 90.64154 107.41037 0.00000 39.27677 29.37142 DYNA EXTERN> -177.44341 -1181.76715 0.00000 -150.69001 0.00000 DYNA PRESS> 0.00000 -269.24092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92889 249.27158 -1243.20046 301.89931 DYNA PROP> 21.30176 -990.16468 256.27586 3.76421 403.86138 DYNA INTERN> 90.64154 107.41037 0.00000 39.27677 29.37142 DYNA EXTERN> -177.44341 -1181.76715 0.00000 -150.69001 0.00000 DYNA PRESS> 0.00000 -269.24092 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 -993.44936 241.07662 -1234.52597 291.97418 DYNA PROP> 21.76250 -991.07583 248.41619 2.37353 409.26300 DYNA INTERN> 83.81822 108.22807 0.00000 40.64624 30.11385 DYNA EXTERN> -157.84368 -1189.99157 0.00000 -149.49710 0.00000 DYNA PRESS> 0.00000 -272.84200 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 -993.63227 239.07368 -1232.70595 289.54837 DYNA PROP> 21.87471 -991.13643 246.50037 2.49584 192.57474 DYNA INTERN> 82.68737 114.96959 0.00000 35.01726 35.55074 DYNA EXTERN> -175.45601 -1172.77960 0.00000 -152.69530 0.00000 DYNA PRESS> 0.00000 -128.38316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.63227 239.07368 -1232.70595 289.54837 DYNA PROP> 21.87471 -990.46777 246.50037 3.16450 192.57474 DYNA INTERN> 82.68737 114.96959 0.00000 35.01726 35.55074 DYNA EXTERN> -175.45601 -1172.77960 0.00000 -152.69530 0.00000 DYNA PRESS> 0.00000 -128.38316 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 -994.51314 255.74094 -1250.25408 309.73452 DYNA PROP> 20.17208 -991.01774 262.15673 3.49540 477.87728 DYNA INTERN> 78.17599 115.25881 0.00000 30.02270 30.67800 DYNA EXTERN> -174.66978 -1176.74648 0.00000 -152.97331 0.00000 DYNA PRESS> 0.00000 -318.58485 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 -993.60730 248.58702 -1242.19432 301.07023 DYNA PROP> 21.78577 -991.13777 255.91519 2.46953 773.54837 DYNA INTERN> 80.91272 117.59993 0.00000 36.12790 36.30138 DYNA EXTERN> -174.73366 -1188.36862 0.00000 -150.03397 0.00000 DYNA PRESS> 0.00000 -515.69892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.60730 248.58702 -1242.19432 301.07023 DYNA PROP> 21.78577 -991.98300 255.91519 1.62430 773.54837 DYNA INTERN> 80.91272 117.59993 0.00000 36.12790 36.30138 DYNA EXTERN> -174.73366 -1188.36862 0.00000 -150.03397 0.00000 DYNA PRESS> 0.00000 -515.69892 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 -993.70083 247.75311 -1241.45394 300.06026 DYNA PROP> 21.91061 -990.96719 254.83307 2.73364 304.29095 DYNA INTERN> 90.03115 102.39739 0.00000 38.73941 40.16035 DYNA EXTERN> -167.19399 -1197.41527 0.00000 -148.17298 0.00000 DYNA PRESS> 0.00000 -202.86064 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 -993.92566 250.93972 -1244.86538 303.91964 DYNA PROP> 20.72747 -990.92301 257.69525 3.00265 799.88345 DYNA INTERN> 85.58889 105.30726 0.00000 40.78427 39.91259 DYNA EXTERN> -192.97108 -1174.34699 0.00000 -149.14032 0.00000 DYNA PRESS> 0.00000 -533.25563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92566 250.93972 -1244.86538 303.91964 DYNA PROP> 20.72747 -992.42024 257.69525 1.50542 799.88345 DYNA INTERN> 85.58889 105.30726 0.00000 40.78427 39.91259 DYNA EXTERN> -192.97108 -1174.34699 0.00000 -149.14032 0.00000 DYNA PRESS> 0.00000 -533.25563 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 -993.35610 239.64276 -1232.99886 290.23760 DYNA PROP> 22.18333 -990.94334 246.93078 2.41276 762.74250 DYNA INTERN> 91.68256 120.89743 0.00000 35.38605 32.72893 DYNA EXTERN> -187.63594 -1176.66594 0.00000 -149.39195 0.00000 DYNA PRESS> 0.00000 -508.49500 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 -993.62807 248.34568 -1241.97375 300.77793 DYNA PROP> 21.08822 -990.95560 255.25767 2.67247 47.47784 DYNA INTERN> 78.73357 117.40158 0.00000 45.64404 33.04974 DYNA EXTERN> -183.76455 -1186.49257 0.00000 -146.54556 0.00000 DYNA PRESS> 0.00000 -31.65189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.46951 245.06538 -1238.53489 296.80508 AVER PROP> 21.67449 -991.02562 252.39809 2.44390 243.98590 AVER INTERN> 82.79599 115.26007 0.00000 38.52843 35.40540 AVER EXTERN> -176.18690 -1184.56435 0.00000 -149.77354 0.00000 AVER PRESS> 0.00000 -162.65727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 424.00000 0.39191 8.78681 9.02161 10.64193 FLUC PROP> 0.63365 0.09530 8.54890 0.41547 291.84150 FLUC INTERN> 6.30944 7.59746 0.00000 4.28101 4.11698 FLUC EXTERN> 7.08193 6.24784 0.00000 1.95945 0.00000 FLUC PRESS> 0.00000 194.56100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.83471044E-05 7.83471044E-05 E AT STEP 0 : -991.06483 -991.06483 CORR. COEFFICIENT : 0.23731511 0.23731511 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.62807 248.34568 -1241.97375 300.77793 DYNA PROP> 21.08822 -992.01722 255.25767 1.61085 47.47784 DYNA INTERN> 78.73357 117.40158 0.00000 45.64404 33.04974 DYNA EXTERN> -183.76455 -1186.49257 0.00000 -146.54556 0.00000 DYNA PRESS> 0.00000 -31.65189 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 -993.18385 246.70463 -1239.88848 298.79042 DYNA PROP> 21.15839 -991.00144 253.96507 2.18241 -58.86506 DYNA INTERN> 81.79245 113.86784 0.00000 41.81797 36.59445 DYNA EXTERN> -180.96991 -1186.88622 0.00000 -146.10507 0.00000 DYNA PRESS> 0.00000 39.24337 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 -993.60464 251.06023 -1244.66487 304.06560 DYNA PROP> 21.25960 -991.07761 258.08233 2.52702 42.57791 DYNA INTERN> 80.80449 104.58768 0.00000 44.68791 42.11126 DYNA EXTERN> -175.00294 -1192.42376 0.00000 -149.42950 0.00000 DYNA PRESS> 0.00000 -28.38528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.60464 251.06023 -1244.66487 304.06560 DYNA PROP> 21.25960 -992.02060 258.08233 1.58404 42.57791 DYNA INTERN> 80.80449 104.58768 0.00000 44.68791 42.11126 DYNA EXTERN> -175.00294 -1192.42376 0.00000 -149.42950 0.00000 DYNA PRESS> 0.00000 -28.38528 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 -993.51499 254.07435 -1247.58934 307.71607 DYNA PROP> 21.01565 -991.00326 261.08410 2.51173 284.96856 DYNA INTERN> 73.29241 110.68276 0.00000 38.97977 38.15927 DYNA EXTERN> -172.34645 -1186.12381 0.00000 -150.23328 0.00000 DYNA PRESS> 0.00000 -189.97904 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 -992.84656 236.68948 -1229.53604 286.66080 DYNA PROP> 22.26330 -991.10499 244.28944 1.74157 486.87916 DYNA INTERN> 89.49464 113.45763 0.00000 43.28106 35.10451 DYNA EXTERN> -178.35476 -1180.15813 0.00000 -152.36100 0.00000 DYNA PRESS> 0.00000 -324.58611 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> 212400 424.80000 -992.84656 236.68948 -1229.53604 286.66080 DYNA PROP> 22.26330 -991.28312 244.28944 1.56344 486.87916 DYNA INTERN> 89.49464 113.45763 0.00000 43.28106 35.10451 DYNA EXTERN> -178.35476 -1180.15813 0.00000 -152.36100 0.00000 DYNA PRESS> 0.00000 -324.58611 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 -993.42538 248.96916 -1242.39454 301.53305 DYNA PROP> 21.16603 -990.93968 255.84385 2.48570 168.71487 DYNA INTERN> 79.24588 115.07236 0.00000 33.75758 35.82697 DYNA EXTERN> -172.53242 -1183.10528 0.00000 -150.65962 0.00000 DYNA PRESS> 0.00000 -112.47658 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 -993.39442 242.83264 -1236.22705 294.10094 DYNA PROP> 21.17873 -990.93482 249.84435 2.45960 464.05617 DYNA INTERN> 80.95654 125.85965 0.00000 35.20964 35.26904 DYNA EXTERN> -172.63965 -1191.70873 0.00000 -149.17355 0.00000 DYNA PRESS> 0.00000 -309.37078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.39442 242.83264 -1236.22705 294.10094 DYNA PROP> 21.17873 -991.18142 249.84435 2.21300 464.05617 DYNA INTERN> 80.95654 125.85965 0.00000 35.20964 35.26904 DYNA EXTERN> -172.63965 -1191.70873 0.00000 -149.17355 0.00000 DYNA PRESS> 0.00000 -309.37078 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 -992.97077 239.25179 -1232.22256 289.76409 DYNA PROP> 22.19969 -990.98892 246.76813 1.98185 262.68226 DYNA INTERN> 82.77566 111.51909 0.00000 41.99932 33.53195 DYNA EXTERN> -169.00683 -1182.24626 0.00000 -150.79551 0.00000 DYNA PRESS> 0.00000 -175.12150 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 -993.91710 254.72232 -1248.63942 308.50084 DYNA PROP> 20.62913 -990.97608 261.20426 2.94103 -353.37234 DYNA INTERN> 70.51387 112.91053 0.00000 42.30203 33.75654 DYNA EXTERN> -169.09805 -1187.74852 0.00000 -151.27581 0.00000 DYNA PRESS> 0.00000 235.58156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91710 254.72232 -1248.63942 308.50084 DYNA PROP> 20.62913 -990.37159 261.20426 3.54552 -353.37234 DYNA INTERN> 70.51387 112.91053 0.00000 42.30203 33.75654 DYNA EXTERN> -169.09805 -1187.74852 0.00000 -151.27581 0.00000 DYNA PRESS> 0.00000 235.58156 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 -993.49798 253.13243 -1246.63041 306.57529 DYNA PROP> 20.87653 -990.97030 259.93370 2.52768 367.52190 DYNA INTERN> 79.62550 107.14679 0.00000 37.58272 36.74144 DYNA EXTERN> -172.46990 -1183.82723 0.00000 -151.42975 0.00000 DYNA PRESS> 0.00000 -245.01460 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 -992.93475 243.79889 -1236.73364 295.27120 DYNA PROP> 22.04314 -991.08246 251.19598 1.85228 309.45647 DYNA INTERN> 91.14722 104.44472 0.00000 42.00603 36.80023 DYNA EXTERN> -175.63340 -1184.40394 0.00000 -151.09451 0.00000 DYNA PRESS> 0.00000 -206.30431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.35893 244.83819 -1238.19712 296.52993 AVER PROP> 21.36600 -990.99016 251.94516 2.36877 259.77501 AVER INTERN> 80.87246 112.71983 0.00000 40.35916 36.91565 AVER EXTERN> -175.03854 -1183.97995 0.00000 -150.04573 0.00000 AVER PRESS> 0.00000 -173.18334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 426.00000 0.36712 8.87352 9.09638 10.74695 FLUC PROP> 0.60420 0.05696 8.66268 0.39783 267.21992 FLUC INTERN> 6.17898 7.40834 0.00000 4.81972 4.82833 FLUC EXTERN> 6.73922 6.16934 0.00000 1.57547 0.00000 FLUC PRESS> 0.00000 178.14662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98012006E-05 1.98012006E-05 E AT STEP 0 : -991.00007 -991.00007 CORR. COEFFICIENT : 0.10035410 0.10035410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.93475 243.79889 -1236.73364 295.27120 DYNA PROP> 22.04314 -990.64052 251.19598 2.29423 309.45647 DYNA INTERN> 91.14722 104.44472 0.00000 42.00603 36.80023 DYNA EXTERN> -175.63340 -1184.40394 0.00000 -151.09451 0.00000 DYNA PRESS> 0.00000 -206.30431 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 -993.48874 250.96140 -1244.45014 303.94590 DYNA PROP> 20.85157 -991.04190 257.83669 2.44684 -18.71206 DYNA INTERN> 77.03114 108.87662 0.00000 38.06216 37.62160 DYNA EXTERN> -179.95077 -1172.49134 0.00000 -153.59954 0.00000 DYNA PRESS> 0.00000 12.47471 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 -993.10209 238.91241 -1232.01451 289.35306 DYNA PROP> 21.54693 -991.10249 246.00567 1.99960 25.72096 DYNA INTERN> 81.38470 119.17670 0.00000 42.07007 36.81193 DYNA EXTERN> -171.01021 -1189.75873 0.00000 -150.68896 0.00000 DYNA PRESS> 0.00000 -17.14731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.10209 238.91241 -1232.01451 289.35306 DYNA PROP> 21.54693 -990.73206 246.00567 2.37003 25.72096 DYNA INTERN> 81.38470 119.17670 0.00000 42.07007 36.81193 DYNA EXTERN> -171.01021 -1189.75873 0.00000 -150.68896 0.00000 DYNA PRESS> 0.00000 -17.14731 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 -993.58463 256.71594 -1250.30056 310.91537 DYNA PROP> 20.85702 -991.07528 263.33453 2.50934 208.40811 DYNA INTERN> 75.48959 105.03941 0.00000 46.26661 39.72591 DYNA EXTERN> -171.22692 -1194.84353 0.00000 -150.75162 0.00000 DYNA PRESS> 0.00000 -138.93874 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 -993.20563 245.43001 -1238.63564 297.24669 DYNA PROP> 21.15987 -991.05055 252.53084 2.15508 94.71986 DYNA INTERN> 77.51457 122.46562 0.00000 39.78834 33.54782 DYNA EXTERN> -170.94719 -1187.74649 0.00000 -153.25831 0.00000 DYNA PRESS> 0.00000 -63.14658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213400 426.80000 -993.20563 245.43001 -1238.63564 297.24669 DYNA PROP> 21.15987 -988.68051 252.53084 4.52512 94.71986 DYNA INTERN> 77.51457 122.46562 0.00000 39.78834 33.54782 DYNA EXTERN> -170.94719 -1187.74649 0.00000 -153.25831 0.00000 DYNA PRESS> 0.00000 -63.14658 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 -993.70732 247.46590 -1241.17322 299.71241 DYNA PROP> 20.30231 -991.03465 254.02236 2.67267 664.72773 DYNA INTERN> 77.16070 116.04525 0.00000 31.92358 40.71718 DYNA EXTERN> -178.16668 -1174.72750 0.00000 -154.12575 0.00000 DYNA PRESS> 0.00000 -443.15182 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 -992.81399 233.24318 -1226.05717 282.48690 DYNA PROP> 21.51879 -991.02767 240.75799 1.78632 200.51559 DYNA INTERN> 79.19742 124.90881 0.00000 39.76748 35.48756 DYNA EXTERN> -176.19700 -1178.26078 0.00000 -150.96066 0.00000 DYNA PRESS> 0.00000 -133.67706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.81399 233.24318 -1226.05717 282.48690 DYNA PROP> 21.51879 -989.71862 240.75799 3.09537 200.51559 DYNA INTERN> 79.19742 124.90881 0.00000 39.76748 35.48756 DYNA EXTERN> -176.19700 -1178.26078 0.00000 -150.96066 0.00000 DYNA PRESS> 0.00000 -133.67706 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 -993.41507 246.69308 -1240.10815 298.77643 DYNA PROP> 20.58350 -990.83533 253.16299 2.57974 38.08950 DYNA INTERN> 79.87326 108.94467 0.00000 45.20253 35.70547 DYNA EXTERN> -175.63397 -1185.48641 0.00000 -148.71370 0.00000 DYNA PRESS> 0.00000 -25.39300 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 -993.48295 252.85995 -1246.34290 306.24528 DYNA PROP> 20.04345 -990.92842 259.50640 2.55454 717.96626 DYNA INTERN> 81.64747 124.09921 0.00000 44.89786 29.16279 DYNA EXTERN> -184.75605 -1185.95107 0.00000 -155.44312 0.00000 DYNA PRESS> 0.00000 -478.64418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48295 252.85995 -1246.34290 306.24528 DYNA PROP> 20.04345 -990.34264 259.50640 3.14032 717.96626 DYNA INTERN> 81.64747 124.09921 0.00000 44.89786 29.16279 DYNA EXTERN> -184.75605 -1185.95107 0.00000 -155.44312 0.00000 DYNA PRESS> 0.00000 -478.64418 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 -993.70746 255.55820 -1249.26566 309.51320 DYNA PROP> 20.02047 -990.98972 261.93955 2.71774 534.32846 DYNA INTERN> 78.51009 110.48788 0.00000 43.16506 31.09629 DYNA EXTERN> -172.73954 -1183.33406 0.00000 -156.45137 0.00000 DYNA PRESS> 0.00000 -356.21897 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 -993.17940 241.28371 -1234.46311 292.22499 DYNA PROP> 21.30367 -990.96323 248.48693 2.21618 220.07961 DYNA INTERN> 83.61565 108.63662 0.00000 47.02150 32.79530 DYNA EXTERN> -173.65814 -1177.62702 0.00000 -155.24702 0.00000 DYNA PRESS> 0.00000 -146.71974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.31805 244.62838 -1237.94644 296.27582 AVER PROP> 21.08401 -991.01556 251.53502 2.30249 252.49052 AVER INTERN> 80.01746 113.41427 0.00000 42.23568 35.07512 AVER EXTERN> -176.48585 -1179.50566 0.00000 -152.69746 0.00000 AVER PRESS> 0.00000 -168.32701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 428.00000 0.39970 9.00863 9.25265 10.91059 FLUC PROP> 0.66957 0.08663 8.77902 0.42919 253.88571 FLUC INTERN> 6.06056 6.95500 0.00000 4.64781 4.71266 FLUC EXTERN> 5.64596 6.38610 0.00000 1.95491 0.00000 FLUC PRESS> 0.00000 169.25714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74113336E-04 1.74113336E-04 E AT STEP 0 : -991.10271 -991.10271 CORR. COEFFICIENT : 0.58016406 0.58016406 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17940 241.28371 -1234.46311 292.22499 DYNA PROP> 21.30367 -990.55513 248.48693 2.62427 220.07961 DYNA INTERN> 83.61565 108.63662 0.00000 47.02150 32.79530 DYNA EXTERN> -173.65814 -1177.62702 0.00000 -155.24702 0.00000 DYNA PRESS> 0.00000 -146.71974 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 -993.30387 249.23471 -1242.53858 301.85466 DYNA PROP> 22.01689 -991.04909 256.43098 2.25478 139.28464 DYNA INTERN> 76.92816 117.96219 0.00000 39.87565 31.93957 DYNA EXTERN> -188.05583 -1168.42661 0.00000 -152.76171 0.00000 DYNA PRESS> 0.00000 -92.85643 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 -992.83027 228.32899 -1221.15926 276.53520 DYNA PROP> 22.05039 -991.03633 235.97977 1.79394 -151.86738 DYNA INTERN> 82.43664 120.95513 0.00000 39.83066 34.03484 DYNA EXTERN> -168.81227 -1177.82267 0.00000 -151.78158 0.00000 DYNA PRESS> 0.00000 101.24492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.83027 228.32899 -1221.15926 276.53520 DYNA PROP> 22.05039 -988.68999 235.97977 4.14028 -151.86738 DYNA INTERN> 82.43664 120.95513 0.00000 39.83066 34.03484 DYNA EXTERN> -168.81227 -1177.82267 0.00000 -151.78158 0.00000 DYNA PRESS> 0.00000 101.24492 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 -993.40955 254.04438 -1247.45393 307.67978 DYNA PROP> 20.97911 -991.01541 261.11515 2.39414 140.23818 DYNA INTERN> 72.61580 112.50338 0.00000 34.93944 37.21729 DYNA EXTERN> -170.59565 -1184.51851 0.00000 -149.61568 0.00000 DYNA PRESS> 0.00000 -93.49212 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 -993.02139 250.64286 -1243.66425 303.56010 DYNA PROP> 21.37153 -990.94468 257.99741 2.07672 361.92381 DYNA INTERN> 86.24464 100.61838 0.00000 40.99908 34.42700 DYNA EXTERN> -177.78942 -1178.78319 0.00000 -149.38075 0.00000 DYNA PRESS> 0.00000 -241.28254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.02139 250.64286 -1243.66425 303.56010 DYNA PROP> 21.37153 -989.84261 257.99741 3.17878 361.92381 DYNA INTERN> 86.24464 100.61838 0.00000 40.99908 34.42700 DYNA EXTERN> -177.78942 -1178.78319 0.00000 -149.38075 0.00000 DYNA PRESS> 0.00000 -241.28254 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 -993.08075 236.31849 -1229.39924 286.21149 DYNA PROP> 21.10901 -990.84059 243.56127 2.24016 222.18351 DYNA INTERN> 73.83192 126.09411 0.00000 41.94540 29.56705 DYNA EXTERN> -181.42241 -1171.86141 0.00000 -147.55391 0.00000 DYNA PRESS> 0.00000 -148.12234 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 -993.35651 253.38115 -1246.73766 306.87652 DYNA PROP> 21.25767 -990.86680 260.27733 2.48971 48.17837 DYNA INTERN> 85.90814 105.25516 0.00000 41.80918 34.02447 DYNA EXTERN> -186.05870 -1179.03757 0.00000 -148.63834 0.00000 DYNA PRESS> 0.00000 -32.11891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.35651 253.38115 -1246.73766 306.87652 DYNA PROP> 21.25767 -991.93274 260.27733 1.42377 48.17837 DYNA INTERN> 85.90814 105.25516 0.00000 41.80918 34.02447 DYNA EXTERN> -186.05870 -1179.03757 0.00000 -148.63834 0.00000 DYNA PRESS> 0.00000 -32.11891 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 -993.10526 242.00189 -1235.10715 293.09480 DYNA PROP> 21.71421 -990.85653 249.36384 2.24874 -149.97126 DYNA INTERN> 79.70175 124.12849 0.00000 37.88881 36.62254 DYNA EXTERN> -172.34607 -1191.55655 0.00000 -149.54613 0.00000 DYNA PRESS> 0.00000 99.98084 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 -993.24167 247.38470 -1240.62637 299.61406 DYNA PROP> 21.19360 -990.83716 254.50110 2.40450 182.04255 DYNA INTERN> 74.73930 127.74708 0.00000 34.59024 37.39768 DYNA EXTERN> -183.35259 -1180.91143 0.00000 -150.83665 0.00000 DYNA PRESS> 0.00000 -121.36170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.24167 247.38470 -1240.62637 299.61406 DYNA PROP> 21.19360 -990.48094 254.50110 2.76073 182.04255 DYNA INTERN> 74.73930 127.74708 0.00000 34.59024 37.39768 DYNA EXTERN> -183.35259 -1180.91143 0.00000 -150.83665 0.00000 DYNA PRESS> 0.00000 -121.36170 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 -992.93238 257.87740 -1250.80978 312.32205 DYNA PROP> 21.89411 -990.97759 265.36528 1.95479 535.45080 DYNA INTERN> 78.49141 109.37894 0.00000 44.00660 30.84443 DYNA EXTERN> -179.84928 -1183.49803 0.00000 -150.18385 0.00000 DYNA PRESS> 0.00000 -356.96720 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 -993.67598 259.05398 -1252.72997 313.74704 DYNA PROP> 20.47680 -991.06564 265.75220 2.61034 289.42629 DYNA INTERN> 71.70920 115.25792 0.00000 45.25568 35.33906 DYNA EXTERN> -182.44134 -1184.41038 0.00000 -153.44010 0.00000 DYNA PRESS> 0.00000 -192.95086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.31666 244.85498 -1238.17164 296.55026 AVER PROP> 21.47427 -990.93258 252.00463 2.38407 246.17386 AVER INTERN> 81.01590 116.03924 0.00000 41.01705 33.42034 AVER EXTERN> -177.34909 -1181.66008 0.00000 -150.65502 0.00000 AVER PRESS> 0.00000 -164.11591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 430.00000 0.38370 8.43017 8.65651 10.21000 FLUC PROP> 0.62273 0.08451 8.21268 0.41302 260.19581 FLUC INTERN> 6.31893 7.80675 0.00000 3.99332 3.69022 FLUC EXTERN> 6.37797 7.11958 0.00000 1.92023 0.00000 FLUC PRESS> 0.00000 173.46387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20017232E-04 1.20017232E-04 E AT STEP 0 : -990.99265 -990.99265 CORR. COEFFICIENT : 0.40998485 0.40998485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.67598 259.05398 -1252.72997 313.74704 DYNA PROP> 20.47680 -989.64612 265.75220 4.02986 289.42629 DYNA INTERN> 71.70920 115.25792 0.00000 45.25568 35.33906 DYNA EXTERN> -182.44134 -1184.41038 0.00000 -153.44010 0.00000 DYNA PRESS> 0.00000 -192.95086 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 -993.55125 237.90184 -1231.45309 288.12912 DYNA PROP> 21.45750 -991.18858 244.86214 2.36267 676.21755 DYNA INTERN> 83.13740 118.11943 0.00000 42.49506 32.58663 DYNA EXTERN> -167.86155 -1185.63201 0.00000 -154.29805 0.00000 DYNA PRESS> 0.00000 -450.81170 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 -994.02831 246.35732 -1240.38563 298.36977 DYNA PROP> 20.34552 -991.11106 252.89967 2.91725 576.99200 DYNA INTERN> 73.25313 116.90213 0.00000 43.27829 33.82223 DYNA EXTERN> -176.34078 -1177.37818 0.00000 -153.92244 0.00000 DYNA PRESS> 0.00000 -384.66133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02831 246.35732 -1240.38563 298.36977 DYNA PROP> 20.34552 -992.72342 252.89967 1.30489 576.99200 DYNA INTERN> 73.25313 116.90213 0.00000 43.27829 33.82223 DYNA EXTERN> -176.34078 -1177.37818 0.00000 -153.92244 0.00000 DYNA PRESS> 0.00000 -384.66133 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 -992.93708 246.61998 -1239.55706 298.68789 DYNA PROP> 21.41268 -990.89309 254.01881 2.04399 305.93784 DYNA INTERN> 75.82820 123.00220 0.00000 43.39151 37.97313 DYNA EXTERN> -179.00781 -1192.94161 0.00000 -147.80268 0.00000 DYNA PRESS> 0.00000 -203.95856 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 -993.97085 254.03452 -1248.00537 307.66783 DYNA PROP> 20.32193 -990.82420 260.54680 3.14666 223.01669 DYNA INTERN> 76.44731 112.50167 0.00000 41.78962 35.63224 DYNA EXTERN> -179.84373 -1186.75988 0.00000 -147.77260 0.00000 DYNA PRESS> 0.00000 -148.67780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215400 430.80000 -993.97085 254.03452 -1248.00537 307.66783 DYNA PROP> 20.32193 -989.98309 260.54680 3.98776 223.01669 DYNA INTERN> 76.44731 112.50167 0.00000 41.78962 35.63224 DYNA EXTERN> -179.84373 -1186.75988 0.00000 -147.77260 0.00000 DYNA PRESS> 0.00000 -148.67780 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 -993.52519 260.99191 -1254.51710 316.09411 DYNA PROP> 21.11376 -990.80139 268.04981 2.72380 15.98381 DYNA INTERN> 86.03717 101.43412 0.00000 35.81598 30.82550 DYNA EXTERN> -177.41782 -1182.64976 0.00000 -148.56229 0.00000 DYNA PRESS> 0.00000 -10.65588 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 -993.12459 237.67849 -1230.80307 287.85862 DYNA PROP> 21.48858 -990.85703 244.91164 2.26755 632.24611 DYNA INTERN> 90.50417 110.05835 0.00000 41.11079 36.81932 DYNA EXTERN> -174.28156 -1184.34210 0.00000 -150.67204 0.00000 DYNA PRESS> 0.00000 -421.49740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.12459 237.67849 -1230.80307 287.85862 DYNA PROP> 21.48858 -988.77410 244.91164 4.35048 632.24611 DYNA INTERN> 90.50417 110.05835 0.00000 41.11079 36.81932 DYNA EXTERN> -174.28156 -1184.34210 0.00000 -150.67204 0.00000 DYNA PRESS> 0.00000 -421.49740 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 -993.21495 255.51747 -1248.73242 309.46387 DYNA PROP> 21.22999 -990.89130 262.32374 2.32365 -150.65772 DYNA INTERN> 75.99587 113.18622 0.00000 37.74105 30.21776 DYNA EXTERN> -169.06704 -1188.10956 0.00000 -148.69670 0.00000 DYNA PRESS> 0.00000 100.43848 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 -993.16195 250.57609 -1243.73804 303.47924 DYNA PROP> 20.78354 -990.83969 257.42457 2.32226 -179.37997 DYNA INTERN> 76.53211 111.17807 0.00000 39.88058 35.63611 DYNA EXTERN> -175.45681 -1183.13883 0.00000 -148.36928 0.00000 DYNA PRESS> 0.00000 119.58665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215800 431.60000 -993.16195 250.57609 -1243.73804 303.47924 DYNA PROP> 20.78354 -991.76766 257.42457 1.39429 -179.37997 DYNA INTERN> 76.53211 111.17807 0.00000 39.88058 35.63611 DYNA EXTERN> -175.45681 -1183.13883 0.00000 -148.36928 0.00000 DYNA PRESS> 0.00000 119.58665 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 -993.26632 244.66241 -1237.92873 296.31702 DYNA PROP> 20.82540 -990.87895 251.55054 2.38737 480.90769 DYNA INTERN> 83.38433 114.82899 0.00000 35.16738 33.36735 DYNA EXTERN> -182.69512 -1168.53809 0.00000 -153.44356 0.00000 DYNA PRESS> 0.00000 -320.60513 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 -993.29801 252.26418 -1245.56219 305.52373 DYNA PROP> 20.43801 -991.02630 259.11540 2.27171 266.19330 DYNA INTERN> 72.64983 124.40543 0.00000 33.54683 36.03353 DYNA EXTERN> -177.39473 -1182.50275 0.00000 -152.30033 0.00000 DYNA PRESS> 0.00000 -177.46220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.29673 245.34335 -1238.64008 297.14174 AVER PROP> 21.23884 -990.95192 252.37850 2.34481 258.57138 AVER INTERN> 80.01170 114.97899 0.00000 41.25597 33.97940 AVER EXTERN> -175.49249 -1182.75492 0.00000 -150.61874 0.00000 AVER PRESS> 0.00000 -172.38092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 432.00000 0.35359 8.60645 8.79974 10.42350 FLUC PROP> 0.55554 0.12714 8.41920 0.36585 248.94496 FLUC INTERN> 6.15923 7.42616 0.00000 3.79507 4.19496 FLUC EXTERN> 7.44768 7.87451 0.00000 2.61563 0.00000 FLUC PRESS> 0.00000 165.96331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10409110E-04 2.10409110E-04 E AT STEP 0 : -991.05723 -991.05723 CORR. COEFFICIENT : 0.47772765 0.47772765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.29801 252.26418 -1245.56219 305.52373 DYNA PROP> 20.43801 -989.40875 259.11540 3.88926 266.19330 DYNA INTERN> 72.64983 124.40543 0.00000 33.54683 36.03353 DYNA EXTERN> -177.39473 -1182.50275 0.00000 -152.30033 0.00000 DYNA PRESS> 0.00000 -177.46220 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 -993.01040 241.79929 -1234.80969 292.84942 DYNA PROP> 21.45442 -991.09122 249.05377 1.91918 593.34364 DYNA INTERN> 84.29659 122.66170 0.00000 38.13609 36.34193 DYNA EXTERN> -176.09371 -1188.02952 0.00000 -152.12276 0.00000 DYNA PRESS> 0.00000 -395.56242 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 -993.28846 254.89464 -1248.18310 308.70955 DYNA PROP> 20.24947 -991.05570 261.78837 2.23276 497.20150 DYNA INTERN> 73.14556 111.19730 0.00000 39.62434 37.49353 DYNA EXTERN> -183.47443 -1176.52049 0.00000 -149.64890 0.00000 DYNA PRESS> 0.00000 -331.46767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28846 254.89464 -1248.18310 308.70955 DYNA PROP> 20.24947 -992.10965 261.78837 1.17881 497.20150 DYNA INTERN> 73.14556 111.19730 0.00000 39.62434 37.49353 DYNA EXTERN> -183.47443 -1176.52049 0.00000 -149.64890 0.00000 DYNA PRESS> 0.00000 -331.46767 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 -993.30889 239.32646 -1232.63535 289.85452 DYNA PROP> 21.03908 -990.91848 245.97066 2.39041 490.37152 DYNA INTERN> 73.76514 123.99751 0.00000 44.34686 33.94933 DYNA EXTERN> -176.04179 -1181.40903 0.00000 -151.24338 0.00000 DYNA PRESS> 0.00000 -326.91435 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 -993.33414 240.23292 -1233.56706 290.95236 DYNA PROP> 20.75266 -990.99621 246.90519 2.33793 542.82804 DYNA INTERN> 86.65052 103.53836 0.00000 47.83806 32.74416 DYNA EXTERN> -173.61493 -1179.48895 0.00000 -151.23428 0.00000 DYNA PRESS> 0.00000 -361.88536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.33414 240.23292 -1233.56706 290.95236 DYNA PROP> 20.75266 -991.30346 246.90519 2.03068 542.82804 DYNA INTERN> 86.65052 103.53836 0.00000 47.83806 32.74416 DYNA EXTERN> -173.61493 -1179.48895 0.00000 -151.23428 0.00000 DYNA PRESS> 0.00000 -361.88536 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 -992.79826 246.73907 -1239.53734 298.83213 DYNA PROP> 22.11509 -991.07239 254.18613 1.72587 532.20549 DYNA INTERN> 77.54641 107.61756 0.00000 46.46160 36.58400 DYNA EXTERN> -177.44206 -1181.84728 0.00000 -148.45756 0.00000 DYNA PRESS> 0.00000 -354.80366 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 -993.14484 248.81864 -1241.96348 301.35075 DYNA PROP> 21.02635 -991.13259 255.84747 2.01224 302.21835 DYNA INTERN> 78.39966 113.29578 0.00000 38.34466 36.51766 DYNA EXTERN> -175.78040 -1184.80563 0.00000 -147.93520 0.00000 DYNA PRESS> 0.00000 -201.47890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.14484 248.81864 -1241.96348 301.35075 DYNA PROP> 21.02635 -989.42295 255.84747 3.72189 302.21835 DYNA INTERN> 78.39966 113.29578 0.00000 38.34466 36.51766 DYNA EXTERN> -175.78040 -1184.80563 0.00000 -147.93520 0.00000 DYNA PRESS> 0.00000 -201.47890 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 -993.38175 239.60729 -1232.98904 290.19464 DYNA PROP> 20.78740 -991.03961 246.27331 2.34213 -85.16667 DYNA INTERN> 69.84700 125.11622 0.00000 34.60731 41.94120 DYNA EXTERN> -178.82472 -1176.39543 0.00000 -149.28061 0.00000 DYNA PRESS> 0.00000 56.77778 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 -993.51353 253.90463 -1247.41816 307.51052 DYNA PROP> 20.51153 -991.07299 260.49754 2.44054 79.89829 DYNA INTERN> 69.67204 114.67341 0.00000 41.28679 34.03233 DYNA EXTERN> -165.76179 -1190.11738 0.00000 -151.20356 0.00000 DYNA PRESS> 0.00000 -53.26552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.51353 253.90463 -1247.41816 307.51052 DYNA PROP> 20.51153 -993.16135 260.49754 0.35219 79.89829 DYNA INTERN> 69.67204 114.67341 0.00000 41.28679 34.03233 DYNA EXTERN> -165.76179 -1190.11738 0.00000 -151.20356 0.00000 DYNA PRESS> 0.00000 -53.26552 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 -993.14842 253.46764 -1246.61606 306.98127 DYNA PROP> 21.49292 -991.04299 260.37960 2.10543 517.00385 DYNA INTERN> 82.71266 107.81289 0.00000 37.08386 30.78951 DYNA EXTERN> -165.77232 -1186.46968 0.00000 -152.77298 0.00000 DYNA PRESS> 0.00000 -344.66923 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 -993.27719 243.83938 -1237.11658 295.32024 DYNA PROP> 20.90283 -990.92830 250.50838 2.34890 166.73797 DYNA INTERN> 75.01141 120.14246 0.00000 38.95033 34.05052 DYNA EXTERN> -176.40319 -1176.12027 0.00000 -152.74783 0.00000 DYNA PRESS> 0.00000 -111.15865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.27156 245.32112 -1238.59268 297.11481 AVER PROP> 20.97104 -991.00699 252.11606 2.26458 255.84240 AVER INTERN> 77.26404 115.16370 0.00000 40.34340 34.84752 AVER EXTERN> -173.36172 -1182.42826 0.00000 -150.42138 0.00000 AVER PRESS> 0.00000 -170.56160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 434.00000 0.35283 9.28032 9.49608 11.23964 FLUC PROP> 0.60989 0.06468 9.08932 0.37951 233.14342 FLUC INTERN> 6.02252 7.53082 0.00000 4.25945 4.54141 FLUC EXTERN> 6.11022 7.49214 0.00000 1.75897 0.00000 FLUC PRESS> 0.00000 155.42895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.43923946E-05 -3.43923946E-05 E AT STEP 0 : -990.98977 -990.98977 CORR. COEFFICIENT : -0.15349692 -0.15349692 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.27719 243.83938 -1237.11658 295.32024 DYNA PROP> 20.90283 -990.82066 250.50838 2.45654 166.73797 DYNA INTERN> 75.01141 120.14246 0.00000 38.95033 34.05052 DYNA EXTERN> -176.40319 -1176.12027 0.00000 -152.74783 0.00000 DYNA PRESS> 0.00000 -111.15865 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 -993.16023 245.26504 -1238.42527 297.04689 DYNA PROP> 20.56483 -990.98551 251.71870 2.17472 274.60614 DYNA INTERN> 74.54701 105.75746 0.00000 40.01997 43.25361 DYNA EXTERN> -172.00040 -1175.92074 0.00000 -154.08217 0.00000 DYNA PRESS> 0.00000 -183.07076 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 -992.96527 245.98006 -1238.94533 297.91287 DYNA PROP> 21.57312 -990.95539 252.77155 2.00988 -12.69239 DYNA INTERN> 74.99805 116.91051 0.00000 39.56718 36.10226 DYNA EXTERN> -176.95389 -1175.59357 0.00000 -153.97587 0.00000 DYNA PRESS> 0.00000 8.46160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.96527 245.98006 -1238.94533 297.91287 DYNA PROP> 21.57312 -993.42880 252.77155 -0.46354 -12.69239 DYNA INTERN> 74.99805 116.91051 0.00000 39.56718 36.10226 DYNA EXTERN> -176.95389 -1175.59357 0.00000 -153.97587 0.00000 DYNA PRESS> 0.00000 8.46160 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 -993.02168 242.44097 -1235.46266 293.62659 DYNA PROP> 20.91809 -990.94345 249.41869 2.07824 -205.89616 DYNA INTERN> 79.49374 109.35878 0.00000 38.18800 38.17267 DYNA EXTERN> -172.17265 -1176.07742 0.00000 -152.42577 0.00000 DYNA PRESS> 0.00000 137.26411 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 -993.20960 249.11873 -1242.32833 301.71420 DYNA PROP> 20.57908 -990.89598 255.85266 2.31362 16.00819 DYNA INTERN> 80.76024 122.96750 0.00000 31.95926 33.46817 DYNA EXTERN> -178.87289 -1184.19162 0.00000 -148.41898 0.00000 DYNA PRESS> 0.00000 -10.67213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.20960 249.11873 -1242.32833 301.71420 DYNA PROP> 20.57908 -991.57847 255.85266 1.63113 16.00819 DYNA INTERN> 80.76024 122.96750 0.00000 31.95926 33.46817 DYNA EXTERN> -178.87289 -1184.19162 0.00000 -148.41898 0.00000 DYNA PRESS> 0.00000 -10.67213 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 -993.16702 245.56690 -1238.73392 297.41248 DYNA PROP> 20.82749 -991.07570 252.56175 2.09132 332.85893 DYNA INTERN> 73.68660 122.39423 0.00000 44.82296 31.64264 DYNA EXTERN> -179.55572 -1180.21686 0.00000 -151.50777 0.00000 DYNA PRESS> 0.00000 -221.90595 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 -992.60275 243.98971 -1236.59246 295.50231 DYNA PROP> 21.99941 -991.13435 251.50230 1.46839 683.43622 DYNA INTERN> 78.14193 120.99142 0.00000 42.79639 34.27883 DYNA EXTERN> -182.22652 -1175.78689 0.00000 -154.78761 0.00000 DYNA PRESS> 0.00000 -455.62414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.60275 243.98971 -1236.59246 295.50231 DYNA PROP> 21.99941 -989.67835 251.50230 2.92439 683.43622 DYNA INTERN> 78.14193 120.99142 0.00000 42.79639 34.27883 DYNA EXTERN> -182.22652 -1175.78689 0.00000 -154.78761 0.00000 DYNA PRESS> 0.00000 -455.62414 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 -993.65234 249.41444 -1243.06678 302.07234 DYNA PROP> 20.44891 -990.87453 255.93312 2.77781 682.58226 DYNA INTERN> 73.57506 114.24350 0.00000 31.72409 41.66740 DYNA EXTERN> -172.18469 -1179.34375 0.00000 -152.74839 0.00000 DYNA PRESS> 0.00000 -455.05484 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 -993.57448 254.48561 -1248.06009 308.21416 DYNA PROP> 20.36976 -990.83927 261.00019 2.73521 436.97947 DYNA INTERN> 78.37137 101.04335 0.00000 44.56113 33.39602 DYNA EXTERN> -179.22435 -1173.89460 0.00000 -152.31303 0.00000 DYNA PRESS> 0.00000 -291.31965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.57448 254.48561 -1248.06009 308.21416 DYNA PROP> 20.36976 -990.81681 261.00019 2.75767 436.97947 DYNA INTERN> 78.37137 101.04335 0.00000 44.56113 33.39602 DYNA EXTERN> -179.22435 -1173.89460 0.00000 -152.31303 0.00000 DYNA PRESS> 0.00000 -291.31965 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 -993.09849 245.69986 -1238.79835 297.57351 DYNA PROP> 21.24416 -990.77665 252.69223 2.32185 341.60280 DYNA INTERN> 80.47481 118.07970 0.00000 44.19065 33.48636 DYNA EXTERN> -191.76277 -1173.60520 0.00000 -149.66190 0.00000 DYNA PRESS> 0.00000 -227.73520 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 -992.72175 244.51737 -1237.23911 296.14136 DYNA PROP> 22.18257 -990.88258 251.80033 1.83916 190.86069 DYNA INTERN> 92.29007 106.85936 0.00000 36.61896 39.20961 DYNA EXTERN> -162.86597 -1199.42429 0.00000 -149.92686 0.00000 DYNA PRESS> 0.00000 -127.24046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.19030 245.01729 -1238.20759 296.74683 AVER PROP> 20.97670 -990.92794 251.80485 2.26235 244.75870 AVER INTERN> 79.52887 113.32375 0.00000 39.51972 35.69945 AVER EXTERN> -174.88231 -1179.30944 0.00000 -152.08763 0.00000 AVER PRESS> 0.00000 -163.17247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 436.00000 0.36292 8.15925 8.38290 9.88188 FLUC PROP> 0.62402 0.08998 7.94833 0.38815 261.93017 FLUC INTERN> 5.96854 7.07580 0.00000 4.63103 3.95168 FLUC EXTERN> 7.57328 7.92988 0.00000 2.42989 0.00000 FLUC PRESS> 0.00000 174.62011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04452940E-04 1.04452940E-04 E AT STEP 0 : -990.98022 -990.98022 CORR. COEFFICIENT : 0.33509330 0.33509330 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.72175 244.51737 -1237.23911 296.14136 DYNA PROP> 22.18257 -989.38505 251.80033 3.33670 190.86069 DYNA INTERN> 92.29007 106.85936 0.00000 36.61896 39.20961 DYNA EXTERN> -162.86597 -1199.42429 0.00000 -149.92686 0.00000 DYNA PRESS> 0.00000 -127.24046 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 -992.99221 242.90781 -1235.90002 294.19199 DYNA PROP> 20.81215 -990.82765 249.78315 2.16456 -421.92210 DYNA INTERN> 77.38329 124.32068 0.00000 40.43798 35.90837 DYNA EXTERN> -176.81241 -1186.50186 0.00000 -150.63606 0.00000 DYNA PRESS> 0.00000 281.28140 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 -992.73383 245.45649 -1238.19032 297.27876 DYNA PROP> 21.64534 -990.80005 252.68728 1.93378 225.84889 DYNA INTERN> 77.14909 121.87205 0.00000 34.67473 29.52696 DYNA EXTERN> -179.28181 -1169.01791 0.00000 -153.11344 0.00000 DYNA PRESS> 0.00000 -150.56593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.73383 245.45649 -1238.19032 297.27876 DYNA PROP> 21.64534 -989.46749 252.68728 3.26634 225.84889 DYNA INTERN> 77.14909 121.87205 0.00000 34.67473 29.52696 DYNA EXTERN> -179.28181 -1169.01791 0.00000 -153.11344 0.00000 DYNA PRESS> 0.00000 -150.56593 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 -993.19429 251.20416 -1244.39845 304.23991 DYNA PROP> 20.70255 -990.70035 257.89478 2.49394 556.04440 DYNA INTERN> 79.50598 107.62505 0.00000 36.31725 30.71360 DYNA EXTERN> -172.92445 -1171.20254 0.00000 -154.43334 0.00000 DYNA PRESS> 0.00000 -370.69627 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 -993.12278 238.86701 -1231.98978 289.29806 DYNA PROP> 21.33943 -990.92437 245.99612 2.19841 -65.77434 DYNA INTERN> 79.03445 108.21366 0.00000 50.68042 40.97538 DYNA EXTERN> -170.63126 -1187.11926 0.00000 -153.14316 0.00000 DYNA PRESS> 0.00000 43.84956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.12278 238.86701 -1231.98978 289.29806 DYNA PROP> 21.33943 -992.74249 245.99612 0.38028 -65.77434 DYNA INTERN> 79.03445 108.21366 0.00000 50.68042 40.97538 DYNA EXTERN> -170.63126 -1187.11926 0.00000 -153.14316 0.00000 DYNA PRESS> 0.00000 43.84956 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 -993.55989 244.78010 -1238.33999 296.45956 DYNA PROP> 20.53565 -990.88782 251.38609 2.67207 -16.98277 DYNA INTERN> 84.62089 110.04019 0.00000 41.01462 37.37675 DYNA EXTERN> -175.49334 -1181.19638 0.00000 -154.70271 0.00000 DYNA PRESS> 0.00000 11.32185 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 -993.05436 249.14568 -1242.20004 301.74683 DYNA PROP> 21.46859 -990.90266 256.29728 2.15170 449.93687 DYNA INTERN> 83.49180 102.73608 0.00000 43.90856 35.72737 DYNA EXTERN> -178.85521 -1177.87664 0.00000 -151.33199 0.00000 DYNA PRESS> 0.00000 -299.95792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.05436 249.14568 -1242.20004 301.74683 DYNA PROP> 21.46859 -991.53043 256.29728 1.52393 449.93687 DYNA INTERN> 83.49180 102.73608 0.00000 43.90856 35.72737 DYNA EXTERN> -178.85521 -1177.87664 0.00000 -151.33199 0.00000 DYNA PRESS> 0.00000 -299.95792 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 -992.91294 248.22932 -1241.14226 300.63701 DYNA PROP> 21.92208 -990.80969 255.38740 2.10325 -107.87069 DYNA INTERN> 87.05479 107.63190 0.00000 35.67769 35.67445 DYNA EXTERN> -158.67333 -1199.51041 0.00000 -148.99735 0.00000 DYNA PRESS> 0.00000 71.91379 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 -993.47546 254.41153 -1247.88698 308.12444 DYNA PROP> 21.20980 -990.68766 260.90679 2.78780 238.20389 DYNA INTERN> 86.47831 94.60686 0.00000 50.58768 32.12964 DYNA EXTERN> -175.27878 -1187.22142 0.00000 -149.18927 0.00000 DYNA PRESS> 0.00000 -158.80259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.47546 254.41153 -1247.88698 308.12444 DYNA PROP> 21.20980 -991.50895 260.90679 1.96651 238.20389 DYNA INTERN> 86.47831 94.60686 0.00000 50.58768 32.12964 DYNA EXTERN> -175.27878 -1187.22142 0.00000 -149.18927 0.00000 DYNA PRESS> 0.00000 -158.80259 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 -992.62576 238.69694 -1231.32270 289.09209 DYNA PROP> 22.47990 -990.81679 245.99670 1.80897 413.40803 DYNA INTERN> 86.52156 112.50476 0.00000 40.30170 37.24606 DYNA EXTERN> -171.81411 -1191.45008 0.00000 -144.63259 0.00000 DYNA PRESS> 0.00000 -275.60535 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 -993.12788 237.12107 -1230.24895 287.18352 DYNA PROP> 21.28175 -990.74363 243.93876 2.38425 -142.45125 DYNA INTERN> 80.52003 116.44662 0.00000 46.58538 37.34547 DYNA EXTERN> -178.00109 -1184.67687 0.00000 -148.46848 0.00000 DYNA PRESS> 0.00000 94.96750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.12970 244.96886 -1238.09855 296.68817 AVER PROP> 21.22315 -990.82335 251.88556 2.30635 246.96878 AVER INTERN> 82.71062 112.66555 0.00000 42.13400 35.31973 AVER EXTERN> -176.90501 -1182.93455 0.00000 -151.08888 0.00000 AVER PRESS> 0.00000 -164.64585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 438.00000 0.35777 8.25317 8.49539 9.99563 FLUC PROP> 0.60909 0.07713 8.02136 0.37891 282.45606 FLUC INTERN> 6.20647 7.32556 0.00000 4.74551 4.08752 FLUC EXTERN> 6.63198 7.29596 0.00000 2.96129 0.00000 FLUC PRESS> 0.00000 188.30404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.81033045E-05 3.81033045E-05 E AT STEP 0 : -990.84242 -990.84242 CORR. COEFFICIENT : 0.14261127 0.14261127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.12788 237.12107 -1230.24895 287.18352 DYNA PROP> 21.28175 -988.46741 243.93876 4.66047 -142.45125 DYNA INTERN> 80.52003 116.44662 0.00000 46.58538 37.34547 DYNA EXTERN> -178.00109 -1184.67687 0.00000 -148.46848 0.00000 DYNA PRESS> 0.00000 94.96750 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 -993.27182 256.17765 -1249.44947 310.26344 DYNA PROP> 20.33147 -990.86606 262.79911 2.40576 15.53137 DYNA INTERN> 74.30803 101.78602 0.00000 41.84895 46.02765 DYNA EXTERN> -176.74201 -1186.40728 0.00000 -150.27083 0.00000 DYNA PRESS> 0.00000 -10.35425 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 -992.41249 231.50198 -1223.91447 280.37809 DYNA PROP> 22.28614 -990.92013 239.14504 1.49236 -210.23210 DYNA INTERN> 78.51166 125.30468 0.00000 36.59536 43.36267 DYNA EXTERN> -164.94253 -1194.50789 0.00000 -148.23842 0.00000 DYNA PRESS> 0.00000 140.15474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.41249 231.50198 -1223.91447 280.37809 DYNA PROP> 22.28614 -989.84555 239.14504 2.56694 -210.23210 DYNA INTERN> 78.51166 125.30468 0.00000 36.59536 43.36267 DYNA EXTERN> -164.94253 -1194.50789 0.00000 -148.23842 0.00000 DYNA PRESS> 0.00000 140.15474 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 -992.57859 237.26506 -1229.84365 287.35790 DYNA PROP> 21.95268 -990.89613 244.83554 1.68246 102.17721 DYNA INTERN> 82.18280 109.11050 0.00000 48.74319 35.90182 DYNA EXTERN> -161.33885 -1193.06206 0.00000 -151.38103 0.00000 DYNA PRESS> 0.00000 -68.11814 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 -992.65393 236.46741 -1229.12133 286.39185 DYNA PROP> 22.99205 -991.00580 244.41298 1.64813 801.09841 DYNA INTERN> 91.92340 115.87163 0.00000 33.29458 43.74161 DYNA EXTERN> -177.89749 -1181.56854 0.00000 -154.48652 0.00000 DYNA PRESS> 0.00000 -534.06561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65393 236.46741 -1229.12133 286.39185 DYNA PROP> 22.99205 -992.17696 244.41298 0.47697 801.09841 DYNA INTERN> 91.92340 115.87163 0.00000 33.29458 43.74161 DYNA EXTERN> -177.89749 -1181.56854 0.00000 -154.48652 0.00000 DYNA PRESS> 0.00000 -534.06561 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 -992.65337 240.92543 -1233.57880 291.79107 DYNA PROP> 23.71479 -990.97111 248.98601 1.68226 154.76105 DYNA INTERN> 94.53691 113.38017 0.00000 43.65501 25.64216 DYNA EXTERN> -172.36175 -1187.08862 0.00000 -151.34267 0.00000 DYNA PRESS> 0.00000 -103.17403 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 -993.04450 247.49060 -1240.53510 299.74232 DYNA PROP> 22.16659 -990.76236 254.83033 2.28214 -309.60866 DYNA INTERN> 88.80806 111.17548 0.00000 45.20799 41.90111 DYNA EXTERN> -195.22809 -1179.76713 0.00000 -152.63253 0.00000 DYNA PRESS> 0.00000 206.40577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04450 247.49060 -1240.53510 299.74232 DYNA PROP> 22.16659 -989.71451 254.83033 3.32999 -309.60866 DYNA INTERN> 88.80806 111.17548 0.00000 45.20799 41.90111 DYNA EXTERN> -195.22809 -1179.76713 0.00000 -152.63253 0.00000 DYNA PRESS> 0.00000 206.40577 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 -993.25001 250.45292 -1243.70294 303.33007 DYNA PROP> 22.36911 -990.73167 257.73290 2.51835 62.19719 DYNA INTERN> 84.27542 109.02858 0.00000 50.92349 30.12617 DYNA EXTERN> -175.09330 -1191.42670 0.00000 -151.53659 0.00000 DYNA PRESS> 0.00000 -41.46479 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 -993.42573 232.20693 -1225.63266 281.23187 DYNA PROP> 21.45727 -990.70074 239.24102 2.72499 928.34992 DYNA INTERN> 79.50218 114.97686 0.00000 42.33065 34.87833 DYNA EXTERN> -179.19186 -1167.89638 0.00000 -150.23244 0.00000 DYNA PRESS> 0.00000 -618.89995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42573 232.20693 -1225.63266 281.23187 DYNA PROP> 21.45727 -990.63665 239.24102 2.78908 928.34992 DYNA INTERN> 79.50218 114.97686 0.00000 42.33065 34.87833 DYNA EXTERN> -179.19186 -1167.89638 0.00000 -150.23244 0.00000 DYNA PRESS> 0.00000 -618.89995 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 -993.20101 250.06995 -1243.27096 302.86624 DYNA PROP> 21.86281 -990.84043 257.30099 2.36058 -69.73792 DYNA INTERN> 83.00583 110.98637 0.00000 35.52721 31.13145 DYNA EXTERN> -168.72605 -1182.79273 0.00000 -152.40304 0.00000 DYNA PRESS> 0.00000 46.49195 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 -993.42576 241.11540 -1234.54116 292.02116 DYNA PROP> 21.87858 -990.94228 248.34373 2.48347 554.49656 DYNA INTERN> 85.64419 112.41889 0.00000 45.39850 35.15351 DYNA EXTERN> -175.71470 -1181.20792 0.00000 -156.23362 0.00000 DYNA PRESS> 0.00000 -369.66437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.20907 244.75763 -1237.96669 296.43235 AVER PROP> 21.74932 -990.83086 251.89344 2.37820 266.29705 AVER INTERN> 83.76442 111.30888 0.00000 43.69427 35.28555 AVER EXTERN> -176.16118 -1184.13116 0.00000 -151.72749 0.00000 AVER PRESS> 0.00000 -177.53137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 440.00000 0.39960 8.76890 9.01018 10.62025 FLUC PROP> 0.73791 0.08137 8.51490 0.43084 288.67113 FLUC INTERN> 6.21747 6.91316 0.00000 4.66609 4.78379 FLUC EXTERN> 6.49733 6.40655 0.00000 1.70618 0.00000 FLUC PRESS> 0.00000 192.44742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.80589997E-05 6.80589997E-05 E AT STEP 0 : -990.86493 -990.86493 CORR. COEFFICIENT : 0.24144389 0.24144389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42576 241.11540 -1234.54116 292.02116 DYNA PROP> 21.87858 -989.72104 248.34373 3.70472 554.49656 DYNA INTERN> 85.64419 112.41889 0.00000 45.39850 35.15351 DYNA EXTERN> -175.71470 -1181.20792 0.00000 -156.23362 0.00000 DYNA PRESS> 0.00000 -369.66437 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 -994.48478 267.60877 -1262.09355 324.10797 DYNA PROP> 20.35874 -990.95091 273.73695 3.53387 494.56546 DYNA INTERN> 85.00777 99.70688 0.00000 37.79655 34.62096 DYNA EXTERN> -182.77642 -1181.99628 0.00000 -154.45302 0.00000 DYNA PRESS> 0.00000 -329.71030 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 -993.57749 247.17267 -1240.75016 299.35727 DYNA PROP> 21.06187 -990.96761 254.02003 2.60988 160.15422 DYNA INTERN> 79.11527 109.96576 0.00000 34.92780 33.64934 DYNA EXTERN> -165.36696 -1181.78982 0.00000 -151.25155 0.00000 DYNA PRESS> 0.00000 -106.76948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.57749 247.17267 -1240.75016 299.35727 DYNA PROP> 21.06187 -989.42335 254.02003 4.15414 160.15422 DYNA INTERN> 79.11527 109.96576 0.00000 34.92780 33.64934 DYNA EXTERN> -165.36696 -1181.78982 0.00000 -151.25155 0.00000 DYNA PRESS> 0.00000 -106.76948 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 -993.53436 240.93044 -1234.46480 291.79714 DYNA PROP> 21.06255 -990.94699 247.79289 2.58737 196.40662 DYNA INTERN> 86.75113 104.12481 0.00000 49.86524 34.24812 DYNA EXTERN> -176.24362 -1183.72381 0.00000 -149.48667 0.00000 DYNA PRESS> 0.00000 -130.93774 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 -992.28165 218.96364 -1211.24529 265.19258 DYNA PROP> 22.58911 -991.01749 226.81162 1.26416 486.19998 DYNA INTERN> 86.99217 133.64457 0.00000 37.83764 43.80154 DYNA EXTERN> -178.43017 -1184.75859 0.00000 -150.33244 0.00000 DYNA PRESS> 0.00000 -324.13332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.28165 218.96364 -1211.24529 265.19258 DYNA PROP> 22.58911 -990.43816 226.81162 1.84349 486.19998 DYNA INTERN> 86.99217 133.64457 0.00000 37.83764 43.80154 DYNA EXTERN> -178.43017 -1184.75859 0.00000 -150.33244 0.00000 DYNA PRESS> 0.00000 -324.13332 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 -993.00673 243.55414 -1236.56087 294.97477 DYNA PROP> 21.69097 -990.92365 250.71500 2.08308 647.19882 DYNA INTERN> 82.54078 132.97396 0.00000 36.40793 26.79597 DYNA EXTERN> -184.16802 -1178.62159 0.00000 -152.48989 0.00000 DYNA PRESS> 0.00000 -431.46588 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 -992.99735 254.04255 -1247.03990 307.67756 DYNA PROP> 21.78467 -990.86888 261.23643 2.12847 332.53315 DYNA INTERN> 84.55620 109.22444 0.00000 31.52028 31.52533 DYNA EXTERN> -174.41147 -1179.88825 0.00000 -149.56643 0.00000 DYNA PRESS> 0.00000 -221.68876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.99735 254.04255 -1247.03990 307.67756 DYNA PROP> 21.78467 -990.75180 261.23643 2.24555 332.53315 DYNA INTERN> 84.55620 109.22444 0.00000 31.52028 31.52533 DYNA EXTERN> -174.41147 -1179.88825 0.00000 -149.56643 0.00000 DYNA PRESS> 0.00000 -221.68876 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 -993.36100 242.90660 -1236.26761 294.19052 DYNA PROP> 20.84787 -990.71102 249.74389 2.64999 377.75277 DYNA INTERN> 87.40064 116.77774 0.00000 41.56000 29.53587 DYNA EXTERN> -177.74814 -1185.33428 0.00000 -148.45944 0.00000 DYNA PRESS> 0.00000 -251.83518 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 -993.14206 242.32703 -1235.46909 293.48859 DYNA PROP> 20.63878 -990.75137 249.31725 2.39069 247.03007 DYNA INTERN> 85.93665 114.05478 0.00000 36.26132 33.08462 DYNA EXTERN> -171.34534 -1185.74016 0.00000 -147.72096 0.00000 DYNA PRESS> 0.00000 -164.68671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.14206 242.32703 -1235.46909 293.48859 DYNA PROP> 20.63878 -990.92287 249.31725 2.21919 247.03007 DYNA INTERN> 85.93665 114.05478 0.00000 36.26132 33.08462 DYNA EXTERN> -171.34534 -1185.74016 0.00000 -147.72096 0.00000 DYNA PRESS> 0.00000 -164.68671 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 -992.78280 250.03120 -1242.81400 302.81931 DYNA PROP> 22.62675 -990.97089 257.71298 1.81191 631.05733 DYNA INTERN> 98.38996 102.65038 0.00000 43.49323 30.39797 DYNA EXTERN> -175.88528 -1192.67043 0.00000 -149.18983 0.00000 DYNA PRESS> 0.00000 -420.70489 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 -992.56945 224.37324 -1216.94270 271.74429 DYNA PROP> 22.71214 -990.91395 232.21373 1.65550 482.88026 DYNA INTERN> 87.94029 127.12772 0.00000 35.21206 38.09608 DYNA EXTERN> -166.84417 -1187.49387 0.00000 -150.98081 0.00000 DYNA PRESS> 0.00000 -321.92017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.25702 245.11124 -1238.36826 296.86062 AVER PROP> 21.56069 -990.90370 252.17309 2.35333 247.75067 AVER INTERN> 83.00255 113.79360 0.00000 39.82557 34.55047 AVER EXTERN> -173.36218 -1185.88115 0.00000 -150.29711 0.00000 AVER PRESS> 0.00000 -165.16711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 442.00000 0.44136 8.46538 8.75564 10.25264 FLUC PROP> 0.72610 0.11032 8.19623 0.47048 248.37285 FLUC INTERN> 6.59266 7.27047 0.00000 4.88107 3.85597 FLUC EXTERN> 7.06607 6.35506 0.00000 2.30556 0.00000 FLUC PRESS> 0.00000 165.58190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65743465E-04 2.65743465E-04 E AT STEP 0 : -991.03670 -991.03670 CORR. COEFFICIENT : 0.69536524 0.69536524 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.56945 224.37324 -1216.94270 271.74429 DYNA PROP> 22.71214 -989.06387 232.21373 3.50558 482.88026 DYNA INTERN> 87.94029 127.12772 0.00000 35.21206 38.09608 DYNA EXTERN> -166.84417 -1187.49387 0.00000 -150.98081 0.00000 DYNA PRESS> 0.00000 -321.92017 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 -992.84945 229.07603 -1221.92548 277.43995 DYNA PROP> 21.96255 -990.95736 236.58048 1.89209 229.78946 DYNA INTERN> 85.60746 122.72114 0.00000 37.28969 45.35778 DYNA EXTERN> -165.99104 -1196.04775 0.00000 -150.86276 0.00000 DYNA PRESS> 0.00000 -153.19298 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 -992.60001 230.17834 -1222.77835 278.77499 DYNA PROP> 22.58074 -991.02606 238.14154 1.57394 175.59956 DYNA INTERN> 87.52643 115.93924 0.00000 42.84965 30.78351 DYNA EXTERN> -166.74238 -1179.21104 0.00000 -153.92376 0.00000 DYNA PRESS> 0.00000 -117.06637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.60001 230.17834 -1222.77835 278.77499 DYNA PROP> 22.58074 -988.73079 238.14154 3.86921 175.59956 DYNA INTERN> 87.52643 115.93924 0.00000 42.84965 30.78351 DYNA EXTERN> -166.74238 -1179.21104 0.00000 -153.92376 0.00000 DYNA PRESS> 0.00000 -117.06637 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 -993.27576 233.45545 -1226.73121 282.74399 DYNA PROP> 21.02558 -990.92889 240.47433 2.34687 797.02998 DYNA INTERN> 86.80682 121.62612 0.00000 41.80592 29.42025 DYNA EXTERN> -169.11466 -1185.70269 0.00000 -151.57297 0.00000 DYNA PRESS> 0.00000 -531.35332 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 -993.77302 247.09049 -1240.86351 299.25774 DYNA PROP> 20.59806 -990.79631 253.51361 2.97671 -343.91344 DYNA INTERN> 71.54421 117.40773 0.00000 38.52717 43.17392 DYNA EXTERN> -171.59780 -1188.38706 0.00000 -151.53169 0.00000 DYNA PRESS> 0.00000 229.27563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77302 247.09049 -1240.86351 299.25774 DYNA PROP> 20.59806 -991.74532 253.51361 2.02771 -343.91344 DYNA INTERN> 71.54421 117.40773 0.00000 38.52717 43.17392 DYNA EXTERN> -171.59780 -1188.38706 0.00000 -151.53169 0.00000 DYNA PRESS> 0.00000 229.27563 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 -992.77657 234.75570 -1227.53227 284.31875 DYNA PROP> 22.15820 -990.93275 242.26130 1.84383 686.98386 DYNA INTERN> 87.19072 131.14158 0.00000 35.54663 31.18603 DYNA EXTERN> -181.37480 -1177.82417 0.00000 -153.39826 0.00000 DYNA PRESS> 0.00000 -457.98924 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 -993.32672 245.24247 -1238.56919 297.01956 DYNA PROP> 20.71311 -990.72081 252.02574 2.60591 174.10335 DYNA INTERN> 78.58639 110.80516 0.00000 41.75783 33.66280 DYNA EXTERN> -187.14845 -1164.10678 0.00000 -152.12615 0.00000 DYNA PRESS> 0.00000 -116.06890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.32672 245.24247 -1238.56919 297.01956 DYNA PROP> 20.71311 -991.94078 252.02574 1.38594 174.10335 DYNA INTERN> 78.58639 110.80516 0.00000 41.75783 33.66280 DYNA EXTERN> -187.14845 -1164.10678 0.00000 -152.12615 0.00000 DYNA PRESS> 0.00000 -116.06890 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 -992.85980 247.23372 -1240.09352 299.43121 DYNA PROP> 21.92717 -990.64945 254.52722 2.21035 459.42166 DYNA INTERN> 91.33291 104.49389 0.00000 43.45883 39.83082 DYNA EXTERN> -177.12578 -1191.65238 0.00000 -150.43181 0.00000 DYNA PRESS> 0.00000 -306.28111 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 -993.07267 255.05443 -1248.12709 308.90307 DYNA PROP> 21.67176 -990.86061 262.28233 2.21206 491.59071 DYNA INTERN> 84.38478 91.11651 0.00000 40.87098 39.52541 DYNA EXTERN> -173.79824 -1178.23691 0.00000 -151.98962 0.00000 DYNA PRESS> 0.00000 -327.72714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.07267 255.05443 -1248.12709 308.90307 DYNA PROP> 21.67176 -992.56430 262.28233 0.50837 491.59071 DYNA INTERN> 84.38478 91.11651 0.00000 40.87098 39.52541 DYNA EXTERN> -173.79824 -1178.23691 0.00000 -151.98962 0.00000 DYNA PRESS> 0.00000 -327.72714 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 -993.27425 241.92403 -1235.19827 293.00050 DYNA PROP> 21.10107 -990.90068 248.68101 2.37357 -136.14356 DYNA INTERN> 74.84697 116.06610 0.00000 39.45930 43.36244 DYNA EXTERN> -179.23562 -1175.50989 0.00000 -154.18757 0.00000 DYNA PRESS> 0.00000 90.76237 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 -992.46695 244.30955 -1236.77650 295.88968 DYNA PROP> 22.30814 -990.96787 252.04181 1.49907 -10.61811 DYNA INTERN> 82.35422 113.91040 0.00000 48.77378 33.61383 DYNA EXTERN> -158.85956 -1206.34767 0.00000 -150.22150 0.00000 DYNA PRESS> 0.00000 7.07874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.20833 244.30165 -1237.50998 295.88011 AVER PROP> 21.40840 -990.85500 251.36188 2.35333 247.28203 AVER INTERN> 81.78098 113.36224 0.00000 40.96117 35.20860 AVER EXTERN> -173.88493 -1182.76655 0.00000 -152.17149 0.00000 AVER PRESS> 0.00000 -164.85469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 444.00000 0.41550 9.73003 9.97483 11.78429 FLUC PROP> 0.67266 0.10736 9.49565 0.43934 281.16345 FLUC INTERN> 6.63294 7.38765 0.00000 3.85451 4.82331 FLUC EXTERN> 6.90570 7.86634 0.00000 1.28155 0.00000 FLUC PRESS> 0.00000 187.44230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.49197076E-04 1.49197076E-04 E AT STEP 0 : -990.92967 -990.92967 CORR. COEFFICIENT : 0.40117945 0.40117945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.46695 244.30955 -1236.77650 295.88968 DYNA PROP> 22.30814 -989.25158 252.04181 3.21537 -10.61811 DYNA INTERN> 82.35422 113.91040 0.00000 48.77378 33.61383 DYNA EXTERN> -158.85956 -1206.34767 0.00000 -150.22150 0.00000 DYNA PRESS> 0.00000 7.07874 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 -993.20354 248.01837 -1241.22191 300.38152 DYNA PROP> 21.19272 -990.72146 254.98622 2.48208 -370.16824 DYNA INTERN> 87.51261 115.74174 0.00000 36.31640 36.15344 DYNA EXTERN> -175.76646 -1193.57264 0.00000 -147.60700 0.00000 DYNA PRESS> 0.00000 246.77883 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 -993.26968 244.24117 -1237.51085 295.80685 DYNA PROP> 21.31782 -990.80067 251.21784 2.46901 259.26576 DYNA INTERN> 73.94587 111.24196 0.00000 40.63164 41.43463 DYNA EXTERN> -167.88073 -1186.54850 0.00000 -150.33572 0.00000 DYNA PRESS> 0.00000 -172.84384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26968 244.24117 -1237.51085 295.80685 DYNA PROP> 21.31782 -991.41563 251.21784 1.85405 259.26576 DYNA INTERN> 73.94587 111.24196 0.00000 40.63164 41.43463 DYNA EXTERN> -167.88073 -1186.54850 0.00000 -150.33572 0.00000 DYNA PRESS> 0.00000 -172.84384 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 -993.72676 245.57488 -1239.30164 297.42215 DYNA PROP> 21.06311 -990.79139 252.18057 2.93537 351.03879 DYNA INTERN> 81.52012 104.03610 0.00000 38.57845 33.47221 DYNA EXTERN> -171.57489 -1171.65918 0.00000 -153.67446 0.00000 DYNA PRESS> 0.00000 -234.02586 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 -993.15133 247.90723 -1241.05856 300.24692 DYNA PROP> 21.86113 -990.87427 254.92027 2.27706 370.43623 DYNA INTERN> 87.29597 101.51652 0.00000 40.33959 33.51504 DYNA EXTERN> -172.43586 -1178.93338 0.00000 -152.35644 0.00000 DYNA PRESS> 0.00000 -246.95749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15133 247.90723 -1241.05856 300.24692 DYNA PROP> 21.86113 -994.43797 254.92027 -1.28665 370.43623 DYNA INTERN> 87.29597 101.51652 0.00000 40.33959 33.51504 DYNA EXTERN> -172.43586 -1178.93338 0.00000 -152.35644 0.00000 DYNA PRESS> 0.00000 -246.95749 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 -993.24488 251.52146 -1244.76635 304.62421 DYNA PROP> 21.79311 -990.74286 258.58665 2.50202 186.71239 DYNA INTERN> 83.95445 106.23802 0.00000 50.57131 34.65736 DYNA EXTERN> -170.23032 -1197.26643 0.00000 -152.69073 0.00000 DYNA PRESS> 0.00000 -124.47493 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 -993.25174 257.83642 -1251.08816 312.27242 DYNA PROP> 21.77789 -990.79998 264.86140 2.45176 584.20377 DYNA INTERN> 88.55823 105.39254 0.00000 35.20664 37.98863 DYNA EXTERN> -179.80963 -1183.96985 0.00000 -154.45473 0.00000 DYNA PRESS> 0.00000 -389.46918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.25174 257.83642 -1251.08816 312.27242 DYNA PROP> 21.77789 -989.50735 264.86140 3.74439 584.20377 DYNA INTERN> 88.55823 105.39254 0.00000 35.20664 37.98863 DYNA EXTERN> -179.80963 -1183.96985 0.00000 -154.45473 0.00000 DYNA PRESS> 0.00000 -389.46918 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 -993.85681 249.99715 -1243.85396 302.77808 DYNA PROP> 20.75196 -990.77467 256.54846 3.08214 254.14734 DYNA INTERN> 73.12561 112.81522 0.00000 43.48005 30.35214 DYNA EXTERN> -163.54445 -1188.28804 0.00000 -151.79450 0.00000 DYNA PRESS> 0.00000 -169.43156 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 -992.90696 246.28072 -1239.18768 298.27700 DYNA PROP> 22.13431 -990.79419 253.77549 2.11277 147.37451 DYNA INTERN> 80.88161 114.25825 0.00000 47.56227 31.34222 DYNA EXTERN> -177.65012 -1185.19989 0.00000 -150.38202 0.00000 DYNA PRESS> 0.00000 -98.24967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90696 246.28072 -1239.18768 298.27700 DYNA PROP> 22.13431 -993.31321 253.77549 -0.40625 147.37451 DYNA INTERN> 80.88161 114.25825 0.00000 47.56227 31.34222 DYNA EXTERN> -177.65012 -1185.19989 0.00000 -150.38202 0.00000 DYNA PRESS> 0.00000 -98.24967 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 -993.15481 244.18357 -1237.33839 295.73710 DYNA PROP> 21.33682 -990.63072 251.21086 2.52409 51.20377 DYNA INTERN> 80.00406 110.18216 0.00000 40.63850 32.38998 DYNA EXTERN> -174.62241 -1176.81945 0.00000 -149.11123 0.00000 DYNA PRESS> 0.00000 -34.13584 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 -993.61301 253.03342 -1246.64643 306.45538 DYNA PROP> 21.17242 -990.70088 259.73640 2.91212 285.59638 DYNA INTERN> 82.66157 102.47363 0.00000 38.67100 27.16576 DYNA EXTERN> -172.57387 -1172.52486 0.00000 -152.51965 0.00000 DYNA PRESS> 0.00000 -190.39759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.15524 243.91185 -1237.06709 295.40801 AVER PROP> 21.60573 -990.77941 251.03636 2.37584 242.62141 AVER INTERN> 82.62104 112.00449 0.00000 41.74964 35.47899 AVER EXTERN> -174.07113 -1183.58022 0.00000 -151.26991 0.00000 AVER PRESS> 0.00000 -161.74761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 446.00000 0.41846 8.79802 9.06664 10.65551 FLUC PROP> 0.70206 0.07085 8.55081 0.45590 256.32169 FLUC INTERN> 6.27595 6.82232 0.00000 4.61692 3.90741 FLUC EXTERN> 6.74388 8.23875 0.00000 1.79722 0.00000 FLUC PRESS> 0.00000 170.88113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.93677965E-05 9.93677965E-05 E AT STEP 0 : -990.82914 -990.82914 CORR. COEFFICIENT : 0.40486975 0.40486975 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.61301 253.03342 -1246.64643 306.45538 DYNA PROP> 21.17242 -989.92323 259.73640 3.68978 285.59638 DYNA INTERN> 82.66157 102.47363 0.00000 38.67100 27.16576 DYNA EXTERN> -172.57387 -1172.52486 0.00000 -152.51965 0.00000 DYNA PRESS> 0.00000 -190.39759 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 -992.79532 228.72811 -1221.52343 277.01858 DYNA PROP> 22.64139 -990.80761 236.17932 1.98771 326.55669 DYNA INTERN> 86.74769 129.19298 0.00000 39.80784 34.82734 DYNA EXTERN> -177.62515 -1180.93562 0.00000 -153.53850 0.00000 DYNA PRESS> 0.00000 -217.70446 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 -993.24594 252.46349 -1245.70943 305.76512 DYNA PROP> 21.54397 -990.64433 259.42998 2.60161 100.13346 DYNA INTERN> 77.00501 104.59032 0.00000 43.32245 36.00435 DYNA EXTERN> -177.32431 -1177.01016 0.00000 -152.29708 0.00000 DYNA PRESS> 0.00000 -66.75564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.24594 252.46349 -1245.70943 305.76512 DYNA PROP> 21.54397 -990.87859 259.42998 2.36735 100.13346 DYNA INTERN> 77.00501 104.59032 0.00000 43.32245 36.00435 DYNA EXTERN> -177.32431 -1177.01016 0.00000 -152.29708 0.00000 DYNA PRESS> 0.00000 -66.75564 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 -992.71363 241.69790 -1234.41153 292.72663 DYNA PROP> 22.20300 -990.78025 249.15071 1.93338 130.98055 DYNA INTERN> 78.19470 111.89838 0.00000 44.37226 43.15259 DYNA EXTERN> -167.19896 -1195.71227 0.00000 -149.11822 0.00000 DYNA PRESS> 0.00000 -87.32037 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 -993.04196 246.26031 -1239.30227 298.25228 DYNA PROP> 22.07702 -990.73031 253.55197 2.31166 -155.28759 DYNA INTERN> 85.73439 110.13315 0.00000 34.96024 30.97979 DYNA EXTERN> -165.90182 -1187.48225 0.00000 -147.72577 0.00000 DYNA PRESS> 0.00000 103.52506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04196 246.26031 -1239.30227 298.25228 DYNA PROP> 22.07702 -989.63418 253.55197 3.40778 -155.28759 DYNA INTERN> 85.73439 110.13315 0.00000 34.96024 30.97979 DYNA EXTERN> -165.90182 -1187.48225 0.00000 -147.72577 0.00000 DYNA PRESS> 0.00000 103.52506 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 -993.16879 248.09442 -1241.26321 300.47362 DYNA PROP> 22.11267 -990.75539 255.29076 2.41340 276.92005 DYNA INTERN> 86.70005 105.60647 0.00000 37.33043 32.67498 DYNA EXTERN> -165.28047 -1186.90635 0.00000 -151.38831 0.00000 DYNA PRESS> 0.00000 -184.61336 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 -993.21956 243.19626 -1236.41582 294.54133 DYNA PROP> 21.84412 -990.62180 250.37818 2.59776 162.60373 DYNA INTERN> 90.65781 118.80545 0.00000 30.66638 33.41118 DYNA EXTERN> -168.07210 -1192.87173 0.00000 -149.01282 0.00000 DYNA PRESS> 0.00000 -108.40249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.21956 243.19626 -1236.41582 294.54133 DYNA PROP> 21.84412 -989.19654 250.37818 4.02302 162.60373 DYNA INTERN> 90.65781 118.80545 0.00000 30.66638 33.41118 DYNA EXTERN> -168.07210 -1192.87173 0.00000 -149.01282 0.00000 DYNA PRESS> 0.00000 -108.40249 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 -992.94458 248.63287 -1241.57744 301.12575 DYNA PROP> 21.75971 -990.59338 255.91117 2.35120 -255.20333 DYNA INTERN> 79.67472 111.14433 0.00000 47.39110 46.16295 DYNA EXTERN> -175.40614 -1200.97027 0.00000 -149.57413 0.00000 DYNA PRESS> 0.00000 170.13555 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 -993.13048 243.26515 -1236.39563 294.62477 DYNA PROP> 21.70935 -990.51290 250.41039 2.61758 39.54547 DYNA INTERN> 82.20248 108.75065 0.00000 46.52816 34.69812 DYNA EXTERN> -184.59419 -1174.34342 0.00000 -149.63743 0.00000 DYNA PRESS> 0.00000 -26.36365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.13048 243.26515 -1236.39563 294.62477 DYNA PROP> 21.70935 -990.97064 250.41039 2.15984 39.54547 DYNA INTERN> 82.20248 108.75065 0.00000 46.52816 34.69812 DYNA EXTERN> -184.59419 -1174.34342 0.00000 -149.63743 0.00000 DYNA PRESS> 0.00000 -26.36365 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 -992.72724 236.97522 -1229.70247 287.00688 DYNA PROP> 21.81752 -990.53426 244.49484 2.19299 -296.51096 DYNA INTERN> 85.93600 115.70997 0.00000 35.56584 37.80430 DYNA EXTERN> -176.28670 -1181.56811 0.00000 -146.86377 0.00000 DYNA PRESS> 0.00000 197.67397 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 -993.27129 250.93408 -1244.20537 303.91281 DYNA PROP> 21.21645 -990.67003 257.94354 2.60126 267.32654 DYNA INTERN> 78.36750 122.52033 0.00000 40.02528 32.25069 DYNA EXTERN> -183.46614 -1183.21454 0.00000 -150.68849 0.00000 DYNA PRESS> 0.00000 -178.21769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.08183 245.43994 -1238.52177 297.25871 AVER PROP> 21.79226 -990.67288 252.66867 2.40895 269.06664 AVER INTERN> 83.57385 112.62592 0.00000 39.57980 34.24185 AVER EXTERN> -173.82933 -1184.14117 0.00000 -150.57269 0.00000 AVER PRESS> 0.00000 -179.37776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 448.00000 0.35600 7.95619 8.17712 9.63595 FLUC PROP> 0.61101 0.08683 7.74735 0.38366 269.70488 FLUC INTERN> 6.69991 6.83793 0.00000 4.94581 4.46878 FLUC EXTERN> 7.21512 6.87066 0.00000 1.86990 0.00000 FLUC PRESS> 0.00000 179.80326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93705610E-04 1.93705610E-04 E AT STEP 0 : -990.76983 -990.76983 CORR. COEFFICIENT : 0.64400963 0.64400963 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.27129 250.93408 -1244.20537 303.91281 DYNA PROP> 21.21645 -990.71139 257.94354 2.55990 267.32654 DYNA INTERN> 78.36750 122.52033 0.00000 40.02528 32.25069 DYNA EXTERN> -183.46614 -1183.21454 0.00000 -150.68849 0.00000 DYNA PRESS> 0.00000 -178.21769 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 -992.72971 238.36789 -1231.09759 288.69357 DYNA PROP> 22.60653 -990.68311 245.98012 2.04660 254.52666 DYNA INTERN> 89.14176 109.36788 0.00000 41.79397 34.70721 DYNA EXTERN> -181.02340 -1174.97115 0.00000 -150.11387 0.00000 DYNA PRESS> 0.00000 -169.68444 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 -992.25663 233.52684 -1225.78347 282.83044 DYNA PROP> 23.17086 -990.70108 241.70718 1.55555 15.39858 DYNA INTERN> 86.10187 121.28428 0.00000 37.09950 38.72376 DYNA EXTERN> -170.78816 -1186.63101 0.00000 -151.57371 0.00000 DYNA PRESS> 0.00000 -10.26572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.25663 233.52684 -1225.78347 282.83044 DYNA PROP> 23.17086 -991.37175 241.70718 0.88488 15.39858 DYNA INTERN> 86.10187 121.28428 0.00000 37.09950 38.72376 DYNA EXTERN> -170.78816 -1186.63101 0.00000 -151.57371 0.00000 DYNA PRESS> 0.00000 -10.26572 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 -992.87162 241.07096 -1233.94258 291.96733 DYNA PROP> 22.04434 -990.62228 248.74597 2.24934 243.45523 DYNA INTERN> 83.15705 124.98525 0.00000 40.61412 29.14798 DYNA EXTERN> -181.50787 -1179.89636 0.00000 -150.44275 0.00000 DYNA PRESS> 0.00000 -162.30349 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 -992.50577 237.94584 -1230.45161 288.18242 DYNA PROP> 22.73299 -990.62900 246.00064 1.87677 370.73263 DYNA INTERN> 89.74148 112.34270 0.00000 40.06180 31.53928 DYNA EXTERN> -179.68267 -1174.74633 0.00000 -149.70787 0.00000 DYNA PRESS> 0.00000 -247.15508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.50577 237.94584 -1230.45161 288.18242 DYNA PROP> 22.73299 -990.35509 246.00064 2.15068 370.73263 DYNA INTERN> 89.74148 112.34270 0.00000 40.06180 31.53928 DYNA EXTERN> -179.68267 -1174.74633 0.00000 -149.70787 0.00000 DYNA PRESS> 0.00000 -247.15508 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 -992.81266 242.08551 -1234.89818 293.19608 DYNA PROP> 22.92556 -990.60616 249.86348 2.20651 817.27754 DYNA INTERN> 100.35335 106.98253 0.00000 32.99910 32.60634 DYNA EXTERN> -170.39624 -1192.04571 0.00000 -145.39755 0.00000 DYNA PRESS> 0.00000 -544.85170 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 -992.84367 247.54821 -1240.39188 299.81209 DYNA PROP> 23.16342 -990.71305 255.47146 2.13062 133.83597 DYNA INTERN> 99.86589 97.43207 0.00000 32.98604 36.56046 DYNA EXTERN> -178.52625 -1181.03925 0.00000 -147.67083 0.00000 DYNA PRESS> 0.00000 -89.22398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.84367 247.54821 -1240.39188 299.81209 DYNA PROP> 23.16342 -988.77914 255.47146 4.06453 133.83597 DYNA INTERN> 99.86589 97.43207 0.00000 32.98604 36.56046 DYNA EXTERN> -178.52625 -1181.03925 0.00000 -147.67083 0.00000 DYNA PRESS> 0.00000 -89.22398 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 -993.36916 249.94573 -1243.31490 302.71580 DYNA PROP> 21.31637 -990.63378 256.83411 2.73538 352.99329 DYNA INTERN> 85.80385 107.55678 0.00000 45.89132 27.98085 DYNA EXTERN> -177.61682 -1185.49348 0.00000 -147.43739 0.00000 DYNA PRESS> 0.00000 -235.32886 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 -992.57094 246.91162 -1239.48256 299.04111 DYNA PROP> 22.14294 -990.72638 254.66210 1.84456 402.43401 DYNA INTERN> 89.52200 102.62269 0.00000 40.83995 39.88522 DYNA EXTERN> -180.87808 -1183.60113 0.00000 -147.87321 0.00000 DYNA PRESS> 0.00000 -268.28934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.57094 246.91162 -1239.48256 299.04111 DYNA PROP> 22.14294 -991.88849 254.66210 0.68245 402.43401 DYNA INTERN> 89.52200 102.62269 0.00000 40.83995 39.88522 DYNA EXTERN> -180.87808 -1183.60113 0.00000 -147.87321 0.00000 DYNA PRESS> 0.00000 -268.28934 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 -993.19877 256.49646 -1249.69524 310.64956 DYNA PROP> 21.23689 -990.56644 263.48328 2.63233 69.98854 DYNA INTERN> 76.42428 108.31644 0.00000 34.29108 34.00071 DYNA EXTERN> -182.02284 -1174.29369 0.00000 -146.41123 0.00000 DYNA PRESS> 0.00000 -46.65903 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 -993.26902 238.95733 -1232.22635 289.40746 DYNA PROP> 20.34379 -990.60645 245.73662 2.66257 146.64428 DYNA INTERN> 75.20573 115.72204 0.00000 37.57222 39.20151 DYNA EXTERN> -177.76222 -1173.91510 0.00000 -148.25052 0.00000 DYNA PRESS> 0.00000 -97.76286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.06808 245.22757 -1238.29565 297.00150 AVER PROP> 21.85313 -990.62341 252.56449 2.44467 239.94175 AVER INTERN> 83.69771 110.26610 0.00000 40.45543 35.99194 AVER EXTERN> -178.86664 -1181.40475 0.00000 -148.43543 0.00000 AVER PRESS> 0.00000 -159.96117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 450.00000 0.43192 8.25133 8.54599 9.99340 FLUC PROP> 0.71025 0.06648 7.98259 0.47127 272.21731 FLUC INTERN> 6.87763 7.53959 0.00000 4.66209 4.33575 FLUC EXTERN> 7.16493 6.01513 0.00000 1.88123 0.00000 FLUC PRESS> 0.00000 181.47820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.63256725E-06 -4.63256725E-06 E AT STEP 0 : -990.62109 -990.62109 CORR. COEFFICIENT : -2.01150408E-02 -2.01150408E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26902 238.95733 -1232.22635 289.40746 DYNA PROP> 20.34379 -993.93051 245.73662 -0.66149 146.64428 DYNA INTERN> 75.20573 115.72204 0.00000 37.57222 39.20151 DYNA EXTERN> -177.76222 -1173.91510 0.00000 -148.25052 0.00000 DYNA PRESS> 0.00000 -97.76286 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 -992.71209 248.58487 -1241.29696 301.06762 DYNA PROP> 21.71937 -990.71381 256.11651 1.99829 431.83815 DYNA INTERN> 80.84220 122.07922 0.00000 36.91914 35.09067 DYNA EXTERN> -178.45283 -1188.12894 0.00000 -149.64642 0.00000 DYNA PRESS> 0.00000 -287.89210 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 -992.92188 241.97685 -1234.89873 293.06447 DYNA PROP> 22.15865 -990.71645 249.52554 2.20544 56.86833 DYNA INTERN> 78.16178 116.04025 0.00000 30.88975 32.80930 DYNA EXTERN> -160.07569 -1183.05212 0.00000 -149.67199 0.00000 DYNA PRESS> 0.00000 -37.91222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.92188 241.97685 -1234.89873 293.06447 DYNA PROP> 22.15865 -990.35086 249.52554 2.57102 56.86833 DYNA INTERN> 78.16178 116.04025 0.00000 30.88975 32.80930 DYNA EXTERN> -160.07569 -1183.05212 0.00000 -149.67199 0.00000 DYNA PRESS> 0.00000 -37.91222 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 -992.89980 245.60780 -1238.50761 297.46202 DYNA PROP> 22.04039 -990.61502 252.93522 2.28478 -636.76585 DYNA INTERN> 86.44053 118.37372 0.00000 40.73375 34.33243 DYNA EXTERN> -180.17348 -1190.08596 0.00000 -148.12858 0.00000 DYNA PRESS> 0.00000 424.51057 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 -992.90292 241.07284 -1233.97575 291.96960 DYNA PROP> 21.68178 -990.67017 248.28612 2.23275 140.90358 DYNA INTERN> 75.58539 128.45089 0.00000 38.75921 43.31910 DYNA EXTERN> -190.17228 -1180.61608 0.00000 -149.30198 0.00000 DYNA PRESS> 0.00000 -93.93572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225400 450.80000 -992.90292 241.07284 -1233.97575 291.96960 DYNA PROP> 21.68178 -989.92363 248.28612 2.97929 140.90358 DYNA INTERN> 75.58539 128.45089 0.00000 38.75921 43.31910 DYNA EXTERN> -190.17228 -1180.61608 0.00000 -149.30198 0.00000 DYNA PRESS> 0.00000 -93.93572 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 -993.27025 250.05927 -1243.32952 302.85330 DYNA PROP> 21.98946 -990.63442 257.10743 2.63583 484.27351 DYNA INTERN> 83.46771 104.96658 0.00000 44.35288 35.40554 DYNA EXTERN> -182.15988 -1176.55381 0.00000 -152.80855 0.00000 DYNA PRESS> 0.00000 -322.84900 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 -992.78563 229.61059 -1222.39622 278.08738 DYNA PROP> 22.16153 -990.63547 237.15481 2.15016 279.57678 DYNA INTERN> 84.61785 120.05118 0.00000 40.30647 33.57285 DYNA EXTERN> -168.80764 -1180.07225 0.00000 -152.06469 0.00000 DYNA PRESS> 0.00000 -186.38452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.78563 229.61059 -1222.39622 278.08738 DYNA PROP> 22.16153 -988.65031 237.15481 4.13532 279.57678 DYNA INTERN> 84.61785 120.05118 0.00000 40.30647 33.57285 DYNA EXTERN> -168.80764 -1180.07225 0.00000 -152.06469 0.00000 DYNA PRESS> 0.00000 -186.38452 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 -993.23466 249.10221 -1242.33688 301.69419 DYNA PROP> 21.15290 -990.63425 256.20153 2.60042 94.91598 DYNA INTERN> 73.47480 115.07131 0.00000 48.38377 33.90802 DYNA EXTERN> -177.89515 -1181.47959 0.00000 -153.80004 0.00000 DYNA PRESS> 0.00000 -63.27732 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 -991.75676 230.24188 -1221.99864 278.85194 DYNA PROP> 23.36798 -990.54758 238.45964 1.20918 419.75617 DYNA INTERN> 96.72341 102.15830 0.00000 52.97350 41.07360 DYNA EXTERN> -179.77074 -1185.45991 0.00000 -149.69680 0.00000 DYNA PRESS> 0.00000 -279.83745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.75676 230.24188 -1221.99864 278.85194 DYNA PROP> 23.36798 -987.05367 238.45964 4.70309 419.75617 DYNA INTERN> 96.72341 102.15830 0.00000 52.97350 41.07360 DYNA EXTERN> -179.77074 -1185.45991 0.00000 -149.69680 0.00000 DYNA PRESS> 0.00000 -279.83745 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 -993.03897 264.99363 -1258.03260 320.94070 DYNA PROP> 21.06425 -990.35801 272.02476 2.68096 166.21107 DYNA INTERN> 78.48679 103.76138 0.00000 36.94375 27.19628 DYNA EXTERN> -181.58493 -1174.83514 0.00000 -148.00072 0.00000 DYNA PRESS> 0.00000 -110.80738 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 -992.95590 242.76928 -1235.72518 294.02421 DYNA PROP> 21.63338 -990.50664 250.04446 2.44926 163.71881 DYNA INTERN> 82.49332 106.40899 0.00000 45.44665 37.76635 DYNA EXTERN> -174.35064 -1183.23394 0.00000 -150.25591 0.00000 DYNA PRESS> 0.00000 -109.14587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.01136 244.78248 -1237.79384 296.46245 AVER PROP> 21.59906 -990.60431 252.00037 2.40705 263.11657 AVER INTERN> 81.20536 114.16127 0.00000 41.18562 35.63721 AVER EXTERN> -179.20903 -1180.30427 0.00000 -150.47000 0.00000 AVER PRESS> 0.00000 -175.41104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 452.00000 0.35429 8.80406 9.00410 10.66283 FLUC PROP> 0.59571 0.09792 8.61106 0.37177 254.91917 FLUC INTERN> 6.32418 7.33880 0.00000 4.49244 4.38966 FLUC EXTERN> 8.64769 6.06536 0.00000 1.91568 0.00000 FLUC PRESS> 0.00000 169.94611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37490017E-04 2.37490017E-04 E AT STEP 0 : -990.72317 -990.72317 CORR. COEFFICIENT : 0.70013413 0.70013413 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.95590 242.76928 -1235.72518 294.02421 DYNA PROP> 21.63338 -989.38562 250.04446 3.57028 163.71881 DYNA INTERN> 82.49332 106.40899 0.00000 45.44665 37.76635 DYNA EXTERN> -174.35064 -1183.23394 0.00000 -150.25591 0.00000 DYNA PRESS> 0.00000 -109.14587 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 -992.62153 241.13176 -1233.75329 292.04097 DYNA PROP> 22.39863 -990.54146 248.74189 2.08006 133.19626 DYNA INTERN> 91.00424 116.13448 0.00000 41.73557 29.52152 DYNA EXTERN> -189.49769 -1173.89377 0.00000 -148.75765 0.00000 DYNA PRESS> 0.00000 -88.79751 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 -992.71735 246.09039 -1238.80774 298.04650 DYNA PROP> 22.40379 -990.47616 253.67860 2.24119 143.11137 DYNA INTERN> 85.45604 116.88786 0.00000 34.25260 32.20600 DYNA EXTERN> -182.30121 -1175.94903 0.00000 -149.35999 0.00000 DYNA PRESS> 0.00000 -95.40758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.71735 246.09039 -1238.80774 298.04650 DYNA PROP> 22.40379 -988.04429 253.67860 4.67305 143.11137 DYNA INTERN> 85.45604 116.88786 0.00000 34.25260 32.20600 DYNA EXTERN> -182.30121 -1175.94903 0.00000 -149.35999 0.00000 DYNA PRESS> 0.00000 -95.40758 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 -993.95409 256.75780 -1250.71189 310.96607 DYNA PROP> 20.97652 -990.46755 263.16943 3.48655 49.61808 DYNA INTERN> 75.51836 104.15139 0.00000 38.50815 28.68497 DYNA EXTERN> -173.69011 -1173.08080 0.00000 -150.80386 0.00000 DYNA PRESS> 0.00000 -33.07872 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 -993.32490 253.02012 -1246.34502 306.43927 DYNA PROP> 21.41209 -990.49496 260.21488 2.82994 389.93013 DYNA INTERN> 75.34500 104.55135 0.00000 44.80987 31.28548 DYNA EXTERN> -179.94603 -1171.36478 0.00000 -151.02590 0.00000 DYNA PRESS> 0.00000 -259.95342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.32490 253.02012 -1246.34502 306.43927 DYNA PROP> 21.41209 -989.28842 260.21488 4.03648 389.93013 DYNA INTERN> 75.34500 104.55135 0.00000 44.80987 31.28548 DYNA EXTERN> -179.94603 -1171.36478 0.00000 -151.02590 0.00000 DYNA PRESS> 0.00000 -259.95342 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 -993.08133 247.68160 -1240.76292 299.97364 DYNA PROP> 21.75396 -990.41943 255.22648 2.66190 243.71005 DYNA INTERN> 83.37683 115.48723 0.00000 32.77126 27.18933 DYNA EXTERN> -179.96552 -1171.63008 0.00000 -147.99199 0.00000 DYNA PRESS> 0.00000 -162.47337 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 -993.81413 261.82197 -1255.63611 317.09942 DYNA PROP> 20.34901 -990.40795 268.50302 3.40619 352.89428 DYNA INTERN> 72.10945 103.30051 0.00000 50.47298 30.09021 DYNA EXTERN> -183.27943 -1179.52297 0.00000 -148.80686 0.00000 DYNA PRESS> 0.00000 -235.26285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81413 261.82197 -1255.63611 317.09942 DYNA PROP> 20.34901 -992.08506 268.50302 1.72907 352.89428 DYNA INTERN> 72.10945 103.30051 0.00000 50.47298 30.09021 DYNA EXTERN> -183.27943 -1179.52297 0.00000 -148.80686 0.00000 DYNA PRESS> 0.00000 -235.26285 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 -993.47727 252.48960 -1245.96687 305.79674 DYNA PROP> 21.03254 -990.46511 259.38766 3.01216 411.79828 DYNA INTERN> 76.00983 119.26864 0.00000 37.73390 36.33705 DYNA EXTERN> -185.37712 -1181.68135 0.00000 -148.25783 0.00000 DYNA PRESS> 0.00000 -274.53218 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 -993.45705 247.78020 -1241.23725 300.09306 DYNA PROP> 20.90258 -990.46370 254.72378 2.99335 197.83947 DYNA INTERN> 73.20396 124.00645 0.00000 41.41111 34.47854 DYNA EXTERN> -184.43780 -1180.62049 0.00000 -149.27902 0.00000 DYNA PRESS> 0.00000 -131.89298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.45705 247.78020 -1241.23725 300.09306 DYNA PROP> 20.90258 -990.97249 254.72378 2.48456 197.83947 DYNA INTERN> 73.20396 124.00645 0.00000 41.41111 34.47854 DYNA EXTERN> -184.43780 -1180.62049 0.00000 -149.27902 0.00000 DYNA PRESS> 0.00000 -131.89298 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 -993.20313 251.20864 -1244.41176 304.24534 DYNA PROP> 21.77796 -990.53802 258.45627 2.66510 71.16008 DYNA INTERN> 75.65136 117.21359 0.00000 42.03277 26.94157 DYNA EXTERN> -181.17752 -1174.24900 0.00000 -150.82453 0.00000 DYNA PRESS> 0.00000 -47.44005 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 -992.57397 238.17763 -1230.75160 288.46314 DYNA PROP> 22.17805 -990.57465 245.95669 1.99932 25.93810 DYNA INTERN> 73.21989 122.23564 0.00000 36.65395 45.25577 DYNA EXTERN> -171.87626 -1188.16988 0.00000 -148.07070 0.00000 DYNA PRESS> 0.00000 -17.29207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.97490 246.03091 -1239.00580 297.97445 AVER PROP> 21.88861 -990.50226 253.44932 2.47264 254.33923 AVER INTERN> 83.01536 113.51851 0.00000 40.65936 32.83933 AVER EXTERN> -180.29754 -1179.67744 0.00000 -149.06338 0.00000 AVER PRESS> 0.00000 -169.55948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 454.00000 0.45199 9.02959 9.32491 10.93598 FLUC PROP> 0.73523 0.06723 8.75692 0.49223 236.14897 FLUC INTERN> 6.53460 6.76380 0.00000 4.73045 3.87029 FLUC EXTERN> 6.36221 6.08663 0.00000 1.22616 0.00000 FLUC PRESS> 0.00000 157.43265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.46815114E-05 -4.46815114E-05 E AT STEP 0 : -990.47990 -990.47990 CORR. COEFFICIENT : -0.19185897 -0.19185897 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.57397 238.17763 -1230.75160 288.46314 DYNA PROP> 22.17805 -988.45785 245.95669 4.11612 25.93810 DYNA INTERN> 73.21989 122.23564 0.00000 36.65395 45.25577 DYNA EXTERN> -171.87626 -1188.16988 0.00000 -148.07070 0.00000 DYNA PRESS> 0.00000 -17.29207 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 -993.03293 251.80244 -1244.83537 304.96451 DYNA PROP> 21.73332 -990.36445 259.01016 2.66848 524.12367 DYNA INTERN> 74.84526 112.05974 0.00000 38.93039 41.93474 DYNA EXTERN> -182.86038 -1183.55864 0.00000 -146.18647 0.00000 DYNA PRESS> 0.00000 -349.41578 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 -992.97049 252.02157 -1244.99205 305.22990 DYNA PROP> 21.97438 -990.51672 259.25523 2.45377 82.31392 DYNA INTERN> 82.26014 111.47029 0.00000 38.41576 25.99774 DYNA EXTERN> -177.12313 -1177.80669 0.00000 -148.20617 0.00000 DYNA PRESS> 0.00000 -54.87594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.97049 252.02157 -1244.99205 305.22990 DYNA PROP> 21.97438 -992.71301 259.25523 0.25747 82.31392 DYNA INTERN> 82.26014 111.47029 0.00000 38.41576 25.99774 DYNA EXTERN> -177.12313 -1177.80669 0.00000 -148.20617 0.00000 DYNA PRESS> 0.00000 -54.87594 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 -992.83001 240.72561 -1233.55562 291.54907 DYNA PROP> 22.18257 -990.52770 248.24870 2.30231 283.30884 DYNA INTERN> 86.50706 104.59750 0.00000 42.39977 32.85458 DYNA EXTERN> -165.50448 -1181.31098 0.00000 -153.09907 0.00000 DYNA PRESS> 0.00000 -188.87256 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 -993.40652 255.16274 -1248.56926 309.03425 DYNA PROP> 21.25711 -990.56951 261.95641 2.83701 265.64573 DYNA INTERN> 81.22313 93.05106 0.00000 38.51624 32.92634 DYNA EXTERN> -162.57234 -1177.47732 0.00000 -154.23637 0.00000 DYNA PRESS> 0.00000 -177.09715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.40652 255.16274 -1248.56926 309.03425 DYNA PROP> 21.25711 -992.50227 261.95641 0.90425 265.64573 DYNA INTERN> 81.22313 93.05106 0.00000 38.51624 32.92634 DYNA EXTERN> -162.57234 -1177.47732 0.00000 -154.23637 0.00000 DYNA PRESS> 0.00000 -177.09715 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 -992.75524 238.37035 -1231.12560 288.69655 DYNA PROP> 22.22873 -990.43526 245.83725 2.31999 371.20850 DYNA INTERN> 80.68757 111.83030 0.00000 39.65140 34.79205 DYNA EXTERN> -177.55433 -1170.06948 0.00000 -150.46309 0.00000 DYNA PRESS> 0.00000 -247.47233 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 -992.91546 238.90355 -1231.81901 289.34232 DYNA PROP> 21.17404 -990.29609 246.04273 2.61937 439.03657 DYNA INTERN> 77.28877 112.11774 0.00000 44.53717 35.90530 DYNA EXTERN> -175.65365 -1178.99336 0.00000 -147.02098 0.00000 DYNA PRESS> 0.00000 -292.69105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.91546 238.90355 -1231.81901 289.34232 DYNA PROP> 21.17404 -988.08083 246.04273 4.83464 439.03657 DYNA INTERN> 77.28877 112.11774 0.00000 44.53717 35.90530 DYNA EXTERN> -175.65365 -1178.99336 0.00000 -147.02098 0.00000 DYNA PRESS> 0.00000 -292.69105 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 -993.11413 251.51771 -1244.63184 304.61966 DYNA PROP> 20.95786 -990.24583 258.27713 2.86830 302.47611 DYNA INTERN> 73.98328 111.22774 0.00000 36.40411 36.64991 DYNA EXTERN> -173.04943 -1184.44253 0.00000 -145.40491 0.00000 DYNA PRESS> 0.00000 -201.65074 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 -993.55344 241.01279 -1234.56623 291.89688 DYNA PROP> 20.83458 -990.42437 247.64822 3.12908 270.08166 DYNA INTERN> 79.76813 103.82728 0.00000 35.77476 33.53657 DYNA EXTERN> -168.95568 -1170.70087 0.00000 -147.81643 0.00000 DYNA PRESS> 0.00000 -180.05444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.55344 241.01279 -1234.56623 291.89688 DYNA PROP> 20.83458 -990.69950 247.64822 2.85394 270.08166 DYNA INTERN> 79.76813 103.82728 0.00000 35.77476 33.53657 DYNA EXTERN> -168.95568 -1170.70087 0.00000 -147.81643 0.00000 DYNA PRESS> 0.00000 -180.05444 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 -992.22353 242.84591 -1235.06944 294.11702 DYNA PROP> 23.16800 -990.59329 251.08356 1.63023 602.79025 DYNA INTERN> 95.83749 104.21975 0.00000 41.07018 35.21560 DYNA EXTERN> -170.82209 -1191.21733 0.00000 -149.37304 0.00000 DYNA PRESS> 0.00000 -401.86017 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 -993.17096 261.47808 -1254.64904 316.68292 DYNA PROP> 21.73104 -990.53358 268.77097 2.63738 112.45990 DYNA INTERN> 76.32012 105.33444 0.00000 36.75862 35.73669 DYNA EXTERN> -178.89937 -1181.14181 0.00000 -148.75774 0.00000 DYNA PRESS> 0.00000 -74.97327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.91436 244.40783 -1237.32219 296.00870 AVER PROP> 21.87589 -990.47197 251.73535 2.44239 241.23031 AVER INTERN> 82.64819 109.26099 0.00000 40.96677 33.76595 AVER EXTERN> -174.67661 -1180.25826 0.00000 -149.02921 0.00000 AVER PRESS> 0.00000 -160.82021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 456.00000 0.38409 7.85987 8.09026 9.51930 FLUC PROP> 0.63046 0.09909 7.63283 0.40650 267.88175 FLUC INTERN> 6.16358 6.42702 0.00000 3.67965 3.98384 FLUC EXTERN> 7.43719 6.96279 0.00000 3.13328 0.00000 FLUC PRESS> 0.00000 178.58784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.16319135E-05 3.16319135E-05 E AT STEP 0 : -990.48780 -990.48780 CORR. COEFFICIENT : 9.21555687E-02 9.21555687E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17096 261.47808 -1254.64904 316.68292 DYNA PROP> 21.73104 -990.65041 268.77097 2.52055 112.45990 DYNA INTERN> 76.32012 105.33444 0.00000 36.75862 35.73669 DYNA EXTERN> -178.89937 -1181.14181 0.00000 -148.75774 0.00000 DYNA PRESS> 0.00000 -74.97327 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 -992.88532 250.56362 -1243.44893 303.46413 DYNA PROP> 22.53938 -990.56793 258.20154 2.31738 373.19192 DYNA INTERN> 83.26929 107.55159 0.00000 42.84064 37.41229 DYNA EXTERN> -180.31071 -1183.53726 0.00000 -150.67478 0.00000 DYNA PRESS> 0.00000 -248.79461 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 -992.59900 238.79801 -1231.39700 289.21450 DYNA PROP> 22.88853 -990.58221 246.61738 2.01679 266.96915 DYNA INTERN> 92.34758 114.87318 0.00000 39.45162 26.53379 DYNA EXTERN> -173.52699 -1181.17344 0.00000 -149.90274 0.00000 DYNA PRESS> 0.00000 -177.97943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228200 456.40000 -992.59900 238.79801 -1231.39700 289.21450 DYNA PROP> 22.88853 -990.51572 246.61738 2.08328 266.96915 DYNA INTERN> 92.34758 114.87318 0.00000 39.45162 26.53379 DYNA EXTERN> -173.52699 -1181.17344 0.00000 -149.90274 0.00000 DYNA PRESS> 0.00000 -177.97943 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 -994.18238 269.34049 -1263.52287 326.20529 DYNA PROP> 20.09769 -990.44937 275.54762 3.73301 514.97761 DYNA INTERN> 76.30508 101.08064 0.00000 36.85462 33.16997 DYNA EXTERN> -186.20344 -1176.45954 0.00000 -148.27020 0.00000 DYNA PRESS> 0.00000 -343.31841 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 -992.69500 239.31854 -1232.01354 289.84493 DYNA PROP> 22.83699 -990.59516 247.12015 2.09984 634.78357 DYNA INTERN> 96.87053 104.42522 0.00000 39.65213 31.20118 DYNA EXTERN> -167.12303 -1191.26409 0.00000 -145.77550 0.00000 DYNA PRESS> 0.00000 -423.18904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69500 239.31854 -1232.01354 289.84493 DYNA PROP> 22.83699 -991.01066 247.12015 1.68434 634.78357 DYNA INTERN> 96.87053 104.42522 0.00000 39.65213 31.20118 DYNA EXTERN> -167.12303 -1191.26409 0.00000 -145.77550 0.00000 DYNA PRESS> 0.00000 -423.18904 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 -993.04669 229.34062 -1222.38731 277.76041 DYNA PROP> 22.15782 -990.68323 236.96126 2.36346 881.49800 DYNA INTERN> 90.18846 96.17486 0.00000 48.38942 36.54253 DYNA EXTERN> -175.40934 -1166.25246 0.00000 -152.02078 0.00000 DYNA PRESS> 0.00000 -587.66533 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 -992.88972 240.20858 -1233.09830 290.92288 DYNA PROP> 22.36685 -990.57679 248.06192 2.31293 -278.90536 DYNA INTERN> 82.70438 104.32470 0.00000 45.32263 26.28882 DYNA EXTERN> -159.44016 -1184.24295 0.00000 -148.05572 0.00000 DYNA PRESS> 0.00000 185.93691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.88972 240.20858 -1233.09830 290.92288 DYNA PROP> 22.36685 -988.36287 248.06192 4.52685 -278.90536 DYNA INTERN> 82.70438 104.32470 0.00000 45.32263 26.28882 DYNA EXTERN> -159.44016 -1184.24295 0.00000 -148.05572 0.00000 DYNA PRESS> 0.00000 185.93691 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 -994.23228 266.87701 -1261.10930 323.22171 DYNA PROP> 19.76784 -990.49339 273.08367 3.73889 313.91667 DYNA INTERN> 70.21792 120.70280 0.00000 31.49344 28.61828 DYNA EXTERN> -188.81222 -1175.68730 0.00000 -147.64221 0.00000 DYNA PRESS> 0.00000 -209.27778 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 -992.91625 231.90812 -1224.82438 280.86998 DYNA PROP> 21.73285 -990.57344 239.26877 2.34282 134.41864 DYNA INTERN> 80.29279 114.10953 0.00000 45.42057 33.89453 DYNA EXTERN> -162.43340 -1192.61112 0.00000 -143.49728 0.00000 DYNA PRESS> 0.00000 -89.61243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.91625 231.90812 -1224.82438 280.86998 DYNA PROP> 21.73285 -992.05789 239.26877 0.85837 134.41864 DYNA INTERN> 80.29279 114.10953 0.00000 45.42057 33.89453 DYNA EXTERN> -162.43340 -1192.61112 0.00000 -143.49728 0.00000 DYNA PRESS> 0.00000 -89.61243 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 -992.77972 233.77997 -1226.55969 283.13702 DYNA PROP> 21.68904 -990.63463 241.21297 2.14509 426.82742 DYNA INTERN> 88.91240 121.61875 0.00000 43.29128 31.00564 DYNA EXTERN> -185.85565 -1179.32827 0.00000 -146.20383 0.00000 DYNA PRESS> 0.00000 -284.55161 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 -993.25009 261.71496 -1254.96505 316.96981 DYNA PROP> 21.19251 -990.60171 268.65733 2.64838 88.02563 DYNA INTERN> 79.49985 104.82036 0.00000 40.47119 29.19274 DYNA EXTERN> -166.49644 -1192.98251 0.00000 -149.47023 0.00000 DYNA PRESS> 0.00000 -58.68376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.04173 243.55958 -1236.60130 294.98136 AVER PROP> 21.97262 -990.56811 250.97883 2.47362 259.72423 AVER INTERN> 84.31640 107.68271 0.00000 41.08461 33.42920 AVER EXTERN> -174.44915 -1180.57844 0.00000 -148.08665 0.00000 AVER PRESS> 0.00000 -173.14948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 458.00000 0.44476 8.78126 9.05804 10.63521 FLUC PROP> 0.76170 0.06986 8.49517 0.48336 262.13874 FLUC INTERN> 6.56003 7.18005 0.00000 4.85830 3.68399 FLUC EXTERN> 6.63006 7.45872 0.00000 2.66698 0.00000 FLUC PRESS> 0.00000 174.75916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.68907659E-05 -2.68907659E-05 E AT STEP 0 : -990.55465 -990.55465 CORR. COEFFICIENT : -0.11112152 -0.11112152 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.25009 261.71496 -1254.96505 316.96981 DYNA PROP> 21.19251 -989.66994 268.65733 3.58016 88.02563 DYNA INTERN> 79.49985 104.82036 0.00000 40.47119 29.19274 DYNA EXTERN> -166.49644 -1192.98251 0.00000 -149.47023 0.00000 DYNA PRESS> 0.00000 -58.68376 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 -993.19903 253.02617 -1246.22520 306.44660 DYNA PROP> 20.85089 -990.48533 259.80589 2.71369 260.91042 DYNA INTERN> 76.47707 106.10726 0.00000 50.25689 31.21732 DYNA EXTERN> -167.82033 -1193.05707 0.00000 -149.40634 0.00000 DYNA PRESS> 0.00000 -173.94028 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 -992.68075 236.84555 -1229.52629 286.84982 DYNA PROP> 21.86517 -990.50659 244.20984 2.17416 39.66790 DYNA INTERN> 76.86291 122.37938 0.00000 40.58951 29.14648 DYNA EXTERN> -170.40654 -1180.06920 0.00000 -148.02884 0.00000 DYNA PRESS> 0.00000 -26.44527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.68075 236.84555 -1229.52629 286.84982 DYNA PROP> 21.86517 -992.52186 244.20984 0.15888 39.66790 DYNA INTERN> 76.86291 122.37938 0.00000 40.58951 29.14648 DYNA EXTERN> -170.40654 -1180.06920 0.00000 -148.02884 0.00000 DYNA PRESS> 0.00000 -26.44527 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 -992.73980 240.01969 -1232.75949 290.69411 DYNA PROP> 21.85972 -990.51603 247.37121 2.22377 513.77231 DYNA INTERN> 86.46516 106.67094 0.00000 40.54749 27.80527 DYNA EXTERN> -168.30940 -1176.79192 0.00000 -149.14702 0.00000 DYNA PRESS> 0.00000 -342.51487 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 -992.98826 249.15248 -1242.14073 301.75506 DYNA PROP> 21.28656 -990.27896 256.08694 2.70930 755.48802 DYNA INTERN> 80.06184 112.97880 0.00000 46.19803 32.92914 DYNA EXTERN> -187.61546 -1176.28235 0.00000 -150.41074 0.00000 DYNA PRESS> 0.00000 -503.65868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.98826 249.15248 -1242.14073 301.75506 DYNA PROP> 21.28656 -989.85836 256.08694 3.12990 755.48802 DYNA INTERN> 80.06184 112.97880 0.00000 46.19803 32.92914 DYNA EXTERN> -187.61546 -1176.28235 0.00000 -150.41074 0.00000 DYNA PRESS> 0.00000 -503.65868 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 -993.47883 258.71044 -1252.18927 313.33096 DYNA PROP> 20.76278 -990.28563 265.30566 3.19321 300.55090 DYNA INTERN> 82.29679 101.63143 0.00000 39.34897 32.15196 DYNA EXTERN> -185.86383 -1171.15885 0.00000 -150.59574 0.00000 DYNA PRESS> 0.00000 -200.36726 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 -992.76952 237.83546 -1230.60497 288.04873 DYNA PROP> 21.75783 -990.31690 245.30505 2.45262 114.30633 DYNA INTERN> 80.91884 117.45599 0.00000 42.62948 39.08683 DYNA EXTERN> -175.46760 -1186.73479 0.00000 -148.49373 0.00000 DYNA PRESS> 0.00000 -76.20422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.76952 237.83546 -1230.60497 288.04873 DYNA PROP> 21.75783 -987.57589 245.30505 5.19363 114.30633 DYNA INTERN> 80.91884 117.45599 0.00000 42.62948 39.08683 DYNA EXTERN> -175.46760 -1186.73479 0.00000 -148.49373 0.00000 DYNA PRESS> 0.00000 -76.20422 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 -993.02046 249.02958 -1242.05004 301.60622 DYNA PROP> 21.94001 -990.35739 256.20958 2.66307 751.54641 DYNA INTERN> 83.97269 110.26947 0.00000 40.60373 27.72599 DYNA EXTERN> -181.44116 -1170.89358 0.00000 -152.28719 0.00000 DYNA PRESS> 0.00000 -501.03094 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 -993.47818 255.26561 -1248.74379 309.15884 DYNA PROP> 20.45206 -990.29866 261.72320 3.17952 -302.71759 DYNA INTERN> 67.42963 108.54222 0.00000 44.12023 33.94562 DYNA EXTERN> -170.50881 -1184.16156 0.00000 -148.11112 0.00000 DYNA PRESS> 0.00000 201.81173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.47818 255.26561 -1248.74379 309.15884 DYNA PROP> 20.45206 -992.56396 261.72320 0.91422 -302.71759 DYNA INTERN> 67.42963 108.54222 0.00000 44.12023 33.94562 DYNA EXTERN> -170.50881 -1184.16156 0.00000 -148.11112 0.00000 DYNA PRESS> 0.00000 201.81173 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 -992.87687 239.67057 -1232.54744 290.27128 DYNA PROP> 20.75516 -990.36316 246.83802 2.51370 520.21489 DYNA INTERN> 75.47193 131.37698 0.00000 38.04578 34.30136 DYNA EXTERN> -192.74514 -1170.12697 0.00000 -148.87136 0.00000 DYNA PRESS> 0.00000 -346.80993 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 -992.91726 256.39695 -1249.31420 310.52903 DYNA PROP> 21.77280 -990.29510 263.54882 2.62216 212.94756 DYNA INTERN> 77.75869 111.02520 0.00000 42.53500 33.47427 DYNA EXTERN> -172.79800 -1195.42622 0.00000 -145.88314 0.00000 DYNA PRESS> 0.00000 -141.96504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.79750 244.19495 -1236.99245 295.75088 AVER PROP> 21.53782 -990.39247 251.41095 2.40503 247.83898 AVER INTERN> 81.67139 110.73233 0.00000 43.74877 32.89397 AVER EXTERN> -175.85738 -1181.35736 0.00000 -148.82417 0.00000 AVER PRESS> 0.00000 -165.22599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 460.00000 0.35789 8.28981 8.51559 10.04000 FLUC PROP> 0.60581 0.08968 8.08344 0.38427 303.45347 FLUC INTERN> 5.82100 7.97827 0.00000 5.09417 4.02322 FLUC EXTERN> 7.78661 6.96158 0.00000 1.60254 0.00000 FLUC PRESS> 0.00000 202.30232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91419629E-04 1.91419629E-04 E AT STEP 0 : -990.48827 -990.48827 CORR. COEFFICIENT : 0.61615704 0.61615704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.91726 256.39695 -1249.31420 310.52903 DYNA PROP> 21.77280 -989.64327 263.54882 3.27399 212.94756 DYNA INTERN> 77.75869 111.02520 0.00000 42.53500 33.47427 DYNA EXTERN> -172.79800 -1195.42622 0.00000 -145.88314 0.00000 DYNA PRESS> 0.00000 -141.96504 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 -992.31392 251.96514 -1244.27906 305.16156 DYNA PROP> 21.59441 -990.31898 259.48614 1.99494 -66.41285 DYNA INTERN> 71.68014 115.47925 0.00000 43.90840 46.98607 DYNA EXTERN> -184.79999 -1190.91809 0.00000 -146.61485 0.00000 DYNA PRESS> 0.00000 44.27524 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 -992.90507 246.92530 -1239.83038 299.05768 DYNA PROP> 21.20731 -990.33468 253.95813 2.57039 297.74217 DYNA INTERN> 76.29823 118.56301 0.00000 43.60340 30.29657 DYNA EXTERN> -184.95928 -1175.64650 0.00000 -147.98580 0.00000 DYNA PRESS> 0.00000 -198.49478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90507 246.92530 -1239.83038 299.05768 DYNA PROP> 21.20731 -990.07675 253.95813 2.82832 297.74217 DYNA INTERN> 76.29823 118.56301 0.00000 43.60340 30.29657 DYNA EXTERN> -184.95928 -1175.64650 0.00000 -147.98580 0.00000 DYNA PRESS> 0.00000 -198.49478 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 -993.62066 246.56958 -1240.19023 298.62685 DYNA PROP> 20.19557 -990.33406 252.97620 3.28660 265.61932 DYNA INTERN> 72.28559 111.87982 0.00000 47.95461 39.82576 DYNA EXTERN> -175.52947 -1185.86622 0.00000 -150.74033 0.00000 DYNA PRESS> 0.00000 -177.07955 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 -993.11562 251.53149 -1244.64711 304.63635 DYNA PROP> 20.98353 -990.44976 258.34151 2.66586 -304.21429 DYNA INTERN> 72.21244 119.44172 0.00000 42.53544 36.31731 DYNA EXTERN> -182.46197 -1181.90380 0.00000 -150.78825 0.00000 DYNA PRESS> 0.00000 202.80953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.11562 251.53149 -1244.64711 304.63635 DYNA PROP> 20.98353 -992.17085 258.34151 0.94477 -304.21429 DYNA INTERN> 72.21244 119.44172 0.00000 42.53544 36.31731 DYNA EXTERN> -182.46197 -1181.90380 0.00000 -150.78825 0.00000 DYNA PRESS> 0.00000 202.80953 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 -992.74523 238.92997 -1231.67520 289.37432 DYNA PROP> 21.27516 -990.41468 245.89706 2.33054 -13.60993 DYNA INTERN> 81.69109 121.86298 0.00000 49.21356 31.19536 DYNA EXTERN> -178.46844 -1188.97937 0.00000 -148.19036 0.00000 DYNA PRESS> 0.00000 9.07329 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 -991.89558 242.37739 -1234.27297 293.54958 DYNA PROP> 21.92962 -990.52330 250.26405 1.37228 472.37522 DYNA INTERN> 85.62716 103.30907 0.00000 38.96066 35.58378 DYNA EXTERN> -173.42273 -1172.06220 0.00000 -152.26871 0.00000 DYNA PRESS> 0.00000 -314.91681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.89558 242.37739 -1234.27297 293.54958 DYNA PROP> 21.92962 -989.99481 250.26405 1.90078 472.37522 DYNA INTERN> 85.62716 103.30907 0.00000 38.96066 35.58378 DYNA EXTERN> -173.42273 -1172.06220 0.00000 -152.26871 0.00000 DYNA PRESS> 0.00000 -314.91681 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 -992.99911 251.55016 -1244.54927 304.65896 DYNA PROP> 21.16811 -990.33303 258.44453 2.66608 195.34651 DYNA INTERN> 80.18847 100.53315 0.00000 39.12643 35.62173 DYNA EXTERN> -169.21439 -1179.11447 0.00000 -151.69018 0.00000 DYNA PRESS> 0.00000 -130.23101 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 -992.53153 249.71891 -1242.25044 302.44109 DYNA PROP> 21.65303 -990.47481 256.85336 2.05673 342.15379 DYNA INTERN> 88.38970 106.36739 0.00000 41.80097 32.76929 DYNA EXTERN> -175.64232 -1184.21718 0.00000 -151.71830 0.00000 DYNA PRESS> 0.00000 -228.10252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.53153 249.71891 -1242.25044 302.44109 DYNA PROP> 21.65303 -990.57933 256.85336 1.95220 342.15379 DYNA INTERN> 88.38970 106.36739 0.00000 41.80097 32.76929 DYNA EXTERN> -175.64232 -1184.21718 0.00000 -151.71830 0.00000 DYNA PRESS> 0.00000 -228.10252 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 -992.35063 243.00707 -1235.35770 294.31220 DYNA PROP> 21.66104 -990.31370 250.22072 2.03693 -86.55691 DYNA INTERN> 86.07856 101.31962 0.00000 40.82925 40.69478 DYNA EXTERN> -173.54529 -1184.27195 0.00000 -146.46266 0.00000 DYNA PRESS> 0.00000 57.70461 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 -992.85534 251.37641 -1244.23174 304.44852 DYNA PROP> 21.09385 -990.41353 257.99819 2.44181 432.43510 DYNA INTERN> 87.59356 109.16910 0.00000 36.69479 27.72357 DYNA EXTERN> -182.76062 -1171.92966 0.00000 -150.72248 0.00000 DYNA PRESS> 0.00000 -288.29007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.74388 244.38952 -1237.13339 295.98652 AVER PROP> 21.26197 -990.38338 251.47177 2.36050 249.63289 AVER INTERN> 80.31871 112.83362 0.00000 45.00200 35.00435 AVER EXTERN> -179.17504 -1181.50260 0.00000 -149.61444 0.00000 AVER PRESS> 0.00000 -166.42193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 462.00000 0.45472 9.05437 9.34846 10.96598 FLUC PROP> 0.78540 0.07697 8.75447 0.49316 271.95243 FLUC INTERN> 6.48353 7.22921 0.00000 4.90568 4.42172 FLUC EXTERN> 6.47415 7.19773 0.00000 2.22705 0.00000 FLUC PRESS> 0.00000 181.30162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.55265305E-05 -5.55265305E-05 E AT STEP 0 : -990.35559 -990.35559 CORR. COEFFICIENT : -0.20825873 -0.20825873 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.85534 251.37641 -1244.23174 304.44852 DYNA PROP> 21.09385 -990.97889 257.99819 1.87644 432.43510 DYNA INTERN> 87.59356 109.16910 0.00000 36.69479 27.72357 DYNA EXTERN> -182.76062 -1171.92966 0.00000 -150.72248 0.00000 DYNA PRESS> 0.00000 -288.29007 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 -992.67216 247.04249 -1239.71465 299.19960 DYNA PROP> 21.12959 -990.50841 254.03968 2.16375 535.38230 DYNA INTERN> 82.97259 106.95471 0.00000 39.21660 31.95410 DYNA EXTERN> -184.59148 -1165.11710 0.00000 -151.10407 0.00000 DYNA PRESS> 0.00000 -356.92153 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 -992.56094 244.17491 -1236.73585 295.72660 DYNA PROP> 20.98952 -990.44975 251.12655 2.11119 74.79208 DYNA INTERN> 81.61391 110.70181 0.00000 46.97805 32.97274 DYNA EXTERN> -184.40223 -1176.69630 0.00000 -147.90383 0.00000 DYNA PRESS> 0.00000 -49.86139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.56094 244.17491 -1236.73585 295.72660 DYNA PROP> 20.98952 -991.61399 251.12655 0.94696 74.79208 DYNA INTERN> 81.61391 110.70181 0.00000 46.97805 32.97274 DYNA EXTERN> -184.40223 -1176.69630 0.00000 -147.90383 0.00000 DYNA PRESS> 0.00000 -49.86139 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 -992.46590 239.04071 -1231.50661 289.50844 DYNA PROP> 21.76076 -990.50606 246.26382 1.95984 856.64307 DYNA INTERN> 91.89810 113.20988 0.00000 42.92615 31.13980 DYNA EXTERN> -185.88082 -1176.07652 0.00000 -148.72320 0.00000 DYNA PRESS> 0.00000 -571.09538 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 -992.55092 245.85130 -1238.40221 297.75692 DYNA PROP> 21.41364 -990.38452 252.88549 2.16640 -0.43088 DYNA INTERN> 82.04979 117.04679 0.00000 40.79269 33.32460 DYNA EXTERN> -189.73272 -1177.05006 0.00000 -144.83331 0.00000 DYNA PRESS> 0.00000 0.28726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55092 245.85130 -1238.40221 297.75692 DYNA PROP> 21.41364 -987.11446 252.88549 5.43646 -0.43088 DYNA INTERN> 82.04979 117.04679 0.00000 40.79269 33.32460 DYNA EXTERN> -189.73272 -1177.05006 0.00000 -144.83331 0.00000 DYNA PRESS> 0.00000 0.28726 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 -993.00788 249.48846 -1242.49633 302.16198 DYNA PROP> 20.77585 -990.44474 256.12032 2.56313 81.43049 DYNA INTERN> 81.19809 100.42834 0.00000 49.48985 33.11351 DYNA EXTERN> -177.06424 -1180.77823 0.00000 -148.88365 0.00000 DYNA PRESS> 0.00000 -54.28699 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 -992.57017 244.43467 -1237.00484 296.04121 DYNA PROP> 20.85166 -990.49007 251.52096 2.08009 405.97977 DYNA INTERN> 77.40730 118.77013 0.00000 39.27404 33.57572 DYNA EXTERN> -185.24122 -1174.67446 0.00000 -146.11634 0.00000 DYNA PRESS> 0.00000 -270.65318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.57017 244.43467 -1237.00484 296.04121 DYNA PROP> 20.85166 -990.99863 251.52096 1.57154 405.97977 DYNA INTERN> 77.40730 118.77013 0.00000 39.27404 33.57572 DYNA EXTERN> -185.24122 -1174.67446 0.00000 -146.11634 0.00000 DYNA PRESS> 0.00000 -270.65318 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 -992.96551 257.64518 -1250.61069 312.04080 DYNA PROP> 20.68209 -990.34662 264.12028 2.61889 291.83377 DYNA INTERN> 79.45957 104.98666 0.00000 45.15755 43.30408 DYNA EXTERN> -197.25025 -1181.47245 0.00000 -144.79585 0.00000 DYNA PRESS> 0.00000 -194.55585 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 -993.13146 255.53503 -1248.66649 309.48514 DYNA PROP> 20.04590 -990.36554 261.92024 2.76592 695.30795 DYNA INTERN> 74.89288 101.69307 0.00000 35.95307 41.86777 DYNA EXTERN> -181.05526 -1178.20746 0.00000 -143.81054 0.00000 DYNA PRESS> 0.00000 -463.53863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231800 463.60000 -993.13146 255.53503 -1248.66649 309.48514 DYNA PROP> 20.04590 -990.50715 261.92024 2.62431 695.30795 DYNA INTERN> 74.89288 101.69307 0.00000 35.95307 41.86777 DYNA EXTERN> -181.05526 -1178.20746 0.00000 -143.81054 0.00000 DYNA PRESS> 0.00000 -463.53863 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 -992.35124 238.12411 -1230.47535 288.39832 DYNA PROP> 20.80977 -990.29666 245.33285 2.05458 391.04484 DYNA INTERN> 79.31911 122.63454 0.00000 39.82029 41.63666 DYNA EXTERN> -187.72237 -1182.01567 0.00000 -144.14793 0.00000 DYNA PRESS> 0.00000 -260.69656 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 -992.58350 231.78894 -1224.37244 280.72563 DYNA PROP> 21.12991 -990.45731 238.90055 2.12619 648.21746 DYNA INTERN> 89.83032 112.11659 0.00000 45.83453 42.68696 DYNA EXTERN> -183.40391 -1183.47439 0.00000 -147.96253 0.00000 DYNA PRESS> 0.00000 -432.14497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.71434 245.02287 -1237.73721 296.75359 AVER PROP> 20.96542 -990.42417 251.89475 2.29017 255.40442 AVER INTERN> 80.05015 112.29547 0.00000 42.43279 36.32574 AVER EXTERN> -180.79162 -1180.95515 0.00000 -147.09459 0.00000 AVER PRESS> 0.00000 -170.26962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 464.00000 0.37143 8.52917 8.77179 10.32990 FLUC PROP> 0.63234 0.06382 8.28174 0.39929 299.01531 FLUC INTERN> 6.29545 7.20244 0.00000 4.76253 4.50088 FLUC EXTERN> 7.18917 7.09249 0.00000 2.37752 0.00000 FLUC PRESS> 0.00000 199.34354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.89285948E-05 7.89285948E-05 E AT STEP 0 : -990.46368 -990.46368 CORR. COEFFICIENT : 0.35703039 0.35703039 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.58350 231.78894 -1224.37244 280.72563 DYNA PROP> 21.12991 -991.16528 238.90055 1.41822 648.21746 DYNA INTERN> 89.83032 112.11659 0.00000 45.83453 42.68696 DYNA EXTERN> -183.40391 -1183.47439 0.00000 -147.96253 0.00000 DYNA PRESS> 0.00000 -432.14497 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 -992.50940 242.26373 -1234.77314 293.41193 DYNA PROP> 21.01415 -990.38680 249.46768 2.12260 242.18040 DYNA INTERN> 78.63618 120.32257 0.00000 35.18666 32.41678 DYNA EXTERN> -167.04705 -1188.78427 0.00000 -145.50401 0.00000 DYNA PRESS> 0.00000 -161.45360 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 -992.70751 239.19227 -1231.89978 289.69200 DYNA PROP> 21.26415 -990.38047 246.23356 2.32704 153.36323 DYNA INTERN> 75.36545 113.90877 0.00000 45.04167 37.85601 DYNA EXTERN> -174.66195 -1180.71569 0.00000 -148.69404 0.00000 DYNA PRESS> 0.00000 -102.24216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.70751 239.19227 -1231.89978 289.69200 DYNA PROP> 21.26415 -989.92388 246.23356 2.78363 153.36323 DYNA INTERN> 75.36545 113.90877 0.00000 45.04167 37.85601 DYNA EXTERN> -174.66195 -1180.71569 0.00000 -148.69404 0.00000 DYNA PRESS> 0.00000 -102.24216 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 -993.12141 250.73752 -1243.85894 303.67476 DYNA PROP> 20.04518 -990.30555 257.23243 2.81586 267.19276 DYNA INTERN> 74.19162 107.85363 0.00000 43.87052 36.20418 DYNA EXTERN> -181.47945 -1177.55687 0.00000 -146.94257 0.00000 DYNA PRESS> 0.00000 -178.12850 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 -992.55994 250.73467 -1243.29461 303.67131 DYNA PROP> 21.32448 -990.60156 258.06286 1.95838 591.06314 DYNA INTERN> 79.93218 113.04341 0.00000 44.62612 28.91631 DYNA EXTERN> -182.86385 -1180.01395 0.00000 -146.93483 0.00000 DYNA PRESS> 0.00000 -394.04209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55994 250.73467 -1243.29461 303.67131 DYNA PROP> 21.32448 -990.62055 258.06286 1.93939 591.06314 DYNA INTERN> 79.93218 113.04341 0.00000 44.62612 28.91631 DYNA EXTERN> -182.86385 -1180.01395 0.00000 -146.93483 0.00000 DYNA PRESS> 0.00000 -394.04209 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 -992.46635 254.60825 -1247.07460 308.36270 DYNA PROP> 21.06918 -990.44293 261.81547 2.02342 0.14834 DYNA INTERN> 75.86343 101.62076 0.00000 45.60844 34.20871 DYNA EXTERN> -177.70389 -1184.49510 0.00000 -142.17696 0.00000 DYNA PRESS> 0.00000 -0.09889 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 -991.94497 224.49987 -1216.44484 271.89765 DYNA PROP> 21.69271 -990.44345 231.91725 1.50152 265.42137 DYNA INTERN> 83.17141 121.05754 0.00000 48.82694 46.39149 DYNA EXTERN> -185.71872 -1187.50520 0.00000 -142.66830 0.00000 DYNA PRESS> 0.00000 -176.94758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.94497 224.49987 -1216.44484 271.89765 DYNA PROP> 21.69271 -989.37447 231.91725 2.57049 265.42137 DYNA INTERN> 83.17141 121.05754 0.00000 48.82694 46.39149 DYNA EXTERN> -185.71872 -1187.50520 0.00000 -142.66830 0.00000 DYNA PRESS> 0.00000 -176.94758 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 -991.83882 234.44563 -1226.28445 283.94322 DYNA PROP> 21.25833 -990.40342 241.74113 1.43540 267.67607 DYNA INTERN> 78.03064 120.20152 0.00000 46.84017 43.76221 DYNA EXTERN> -180.82027 -1192.42324 0.00000 -141.87548 0.00000 DYNA PRESS> 0.00000 -178.45072 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 -992.29171 250.46593 -1242.75763 303.34582 DYNA PROP> 20.66317 -990.38923 257.46577 1.90248 -181.84283 DYNA INTERN> 70.38428 112.72212 0.00000 47.72049 36.09882 DYNA EXTERN> -173.51882 -1193.24130 0.00000 -142.92322 0.00000 DYNA PRESS> 0.00000 121.22855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.29171 250.46593 -1242.75763 303.34582 DYNA PROP> 20.66317 -992.62562 257.46577 -0.33391 -181.84283 DYNA INTERN> 70.38428 112.72212 0.00000 47.72049 36.09882 DYNA EXTERN> -173.51882 -1193.24130 0.00000 -142.92322 0.00000 DYNA PRESS> 0.00000 121.22855 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 -992.16925 234.01815 -1226.18740 283.42549 DYNA PROP> 21.02959 -990.45312 241.25651 1.71612 286.62200 DYNA INTERN> 82.77577 127.61182 0.00000 35.64861 37.01639 DYNA EXTERN> -176.97917 -1187.07976 0.00000 -145.18105 0.00000 DYNA PRESS> 0.00000 -191.08133 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 -992.71283 237.26584 -1229.97866 287.35884 DYNA PROP> 20.41118 -990.44079 244.08794 2.27204 927.95568 DYNA INTERN> 82.23718 123.58944 0.00000 38.04077 35.06561 DYNA EXTERN> -181.58043 -1179.43099 0.00000 -147.90025 0.00000 DYNA PRESS> 0.00000 -618.63712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.68196 243.86029 -1236.54225 295.34556 AVER PROP> 20.85398 -990.40061 250.70159 2.28136 248.51990 AVER INTERN> 78.21564 112.29233 0.00000 42.14074 37.74603 AVER EXTERN> -177.64123 -1184.28722 0.00000 -145.00856 0.00000 AVER PRESS> 0.00000 -165.67993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 466.00000 0.38204 8.39074 8.63768 10.16224 FLUC PROP> 0.66870 0.06217 8.15468 0.41056 237.35301 FLUC INTERN> 6.22363 7.54870 0.00000 4.13568 4.39415 FLUC EXTERN> 6.37157 7.01456 0.00000 2.35625 0.00000 FLUC PRESS> 0.00000 158.23534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29508837E-05 1.29508837E-05 E AT STEP 0 : -990.40709 -990.40709 CORR. COEFFICIENT : 6.01369988E-02 6.01369988E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.71283 237.26584 -1229.97866 287.35884 DYNA PROP> 20.41118 -989.03643 244.08794 3.67640 927.95568 DYNA INTERN> 82.23718 123.58944 0.00000 38.04077 35.06561 DYNA EXTERN> -181.58043 -1179.43099 0.00000 -147.90025 0.00000 DYNA PRESS> 0.00000 -618.63712 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 -992.45599 238.16573 -1230.62172 288.44873 DYNA PROP> 20.63569 -990.34368 244.94522 2.11231 373.01229 DYNA INTERN> 88.12320 116.77236 0.00000 40.29331 37.75229 DYNA EXTERN> -174.48384 -1193.41090 0.00000 -145.66812 0.00000 DYNA PRESS> 0.00000 -248.67486 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 -992.75678 245.98708 -1238.74386 297.92137 DYNA PROP> 19.44459 -990.30812 252.37591 2.44865 101.18792 DYNA INTERN> 65.99823 119.11976 0.00000 53.93730 35.56001 DYNA EXTERN> -180.16712 -1187.81144 0.00000 -145.38060 0.00000 DYNA PRESS> 0.00000 -67.45861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.75678 245.98708 -1238.74386 297.92137 DYNA PROP> 19.44459 -991.11252 252.37591 1.64426 101.18792 DYNA INTERN> 65.99823 119.11976 0.00000 53.93730 35.56001 DYNA EXTERN> -180.16712 -1187.81144 0.00000 -145.38060 0.00000 DYNA PRESS> 0.00000 -67.45861 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 -992.72995 254.40720 -1247.13715 308.11919 DYNA PROP> 20.48022 -990.29967 260.81263 2.43028 -20.94301 DYNA INTERN> 76.13512 109.89125 0.00000 42.05838 31.06961 DYNA EXTERN> -173.68992 -1185.40861 0.00000 -147.19299 0.00000 DYNA PRESS> 0.00000 13.96201 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 -992.78339 255.39991 -1248.18329 309.32149 DYNA PROP> 19.81686 -990.16870 261.60215 2.61468 305.59604 DYNA INTERN> 70.53825 104.38009 0.00000 44.23058 33.14237 DYNA EXTERN> -183.88441 -1170.08112 0.00000 -146.50905 0.00000 DYNA PRESS> 0.00000 -203.73070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.78339 255.39991 -1248.18329 309.32149 DYNA PROP> 19.81686 -988.89454 261.60215 3.88885 305.59604 DYNA INTERN> 70.53825 104.38009 0.00000 44.23058 33.14237 DYNA EXTERN> -183.88441 -1170.08112 0.00000 -146.50905 0.00000 DYNA PRESS> 0.00000 -203.73070 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 -992.22144 232.80733 -1225.02877 281.95903 DYNA PROP> 21.16794 -990.40278 239.79048 1.81866 482.69247 DYNA INTERN> 80.52827 118.64634 0.00000 48.37282 26.78424 DYNA EXTERN> -174.03648 -1175.14855 0.00000 -150.17541 0.00000 DYNA PRESS> 0.00000 -321.79498 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 -992.14375 242.08667 -1234.23043 293.19749 DYNA PROP> 20.74385 -990.33984 249.05973 1.80392 858.02684 DYNA INTERN> 86.09221 110.61763 0.00000 43.62033 34.33586 DYNA EXTERN> -178.22928 -1177.61324 0.00000 -153.05394 0.00000 DYNA PRESS> 0.00000 -572.01790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.14375 242.08667 -1234.23043 293.19749 DYNA PROP> 20.74385 -989.52756 249.05973 2.61619 858.02684 DYNA INTERN> 86.09221 110.61763 0.00000 43.62033 34.33586 DYNA EXTERN> -178.22928 -1177.61324 0.00000 -153.05394 0.00000 DYNA PRESS> 0.00000 -572.01790 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 -992.44552 246.88702 -1239.33253 299.01131 DYNA PROP> 20.92490 -990.31751 253.62277 2.12801 -533.24940 DYNA INTERN> 77.80618 112.29711 0.00000 47.59031 33.94721 DYNA EXTERN> -171.41719 -1188.75957 0.00000 -150.79659 0.00000 DYNA PRESS> 0.00000 355.49960 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 -992.73159 259.44545 -1252.17704 314.22115 DYNA PROP> 20.61611 -990.30942 266.13622 2.42217 238.65689 DYNA INTERN> 72.58355 107.78712 0.00000 37.86944 40.05584 DYNA EXTERN> -191.19290 -1165.50212 0.00000 -153.77795 0.00000 DYNA PRESS> 0.00000 -159.10459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.73159 259.44545 -1252.17704 314.22115 DYNA PROP> 20.61611 -991.40110 266.13622 1.33049 238.65689 DYNA INTERN> 72.58355 107.78712 0.00000 37.86944 40.05584 DYNA EXTERN> -191.19290 -1165.50212 0.00000 -153.77795 0.00000 DYNA PRESS> 0.00000 -159.10459 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 -992.44712 251.57582 -1244.02294 304.69004 DYNA PROP> 21.40068 -990.35947 258.56509 2.08765 35.35536 DYNA INTERN> 71.06251 108.29699 0.00000 42.68595 39.41139 DYNA EXTERN> -169.47061 -1179.72011 0.00000 -156.28906 0.00000 DYNA PRESS> 0.00000 -23.57024 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 -993.41207 242.76475 -1236.17682 294.01873 DYNA PROP> 20.06866 -990.26586 248.83948 3.14621 756.81383 DYNA INTERN> 79.20191 108.46516 0.00000 40.03405 38.33499 DYNA EXTERN> -181.50782 -1165.82058 0.00000 -154.88453 0.00000 DYNA PRESS> 0.00000 -504.54255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.55062 245.30613 -1237.85675 297.09665 AVER PROP> 20.69858 -990.32305 251.98928 2.22757 260.32770 AVER INTERN> 78.26725 113.41094 0.00000 42.72801 35.54175 AVER EXTERN> -177.15451 -1180.93938 0.00000 -149.71081 0.00000 AVER PRESS> 0.00000 -173.55180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 468.00000 0.36860 8.92948 9.13326 10.81472 FLUC PROP> 0.62261 0.06107 8.73406 0.39841 309.36842 FLUC INTERN> 6.15518 6.47856 0.00000 4.47730 4.53094 FLUC EXTERN> 6.76419 8.90062 0.00000 3.79112 0.00000 FLUC PRESS> 0.00000 206.24561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.00879578E-05 4.00879578E-05 E AT STEP 0 : -990.34311 -990.34311 CORR. COEFFICIENT : 0.18950695 0.18950695 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41207 242.76475 -1236.17682 294.01873 DYNA PROP> 20.06866 -991.86544 248.83948 1.54663 756.81383 DYNA INTERN> 79.20191 108.46516 0.00000 40.03405 38.33499 DYNA EXTERN> -181.50782 -1165.82058 0.00000 -154.88453 0.00000 DYNA PRESS> 0.00000 -504.54255 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 -992.43249 244.01730 -1236.44979 295.53572 DYNA PROP> 21.45901 -990.34598 250.91656 2.08652 360.34339 DYNA INTERN> 90.38072 112.23055 0.00000 37.95676 29.08402 DYNA EXTERN> -167.69926 -1187.95208 0.00000 -150.45051 0.00000 DYNA PRESS> 0.00000 -240.22893 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 -992.79360 257.35481 -1250.14841 311.68912 DYNA PROP> 20.40995 -990.28910 263.97299 2.50450 159.26095 DYNA INTERN> 71.27669 120.52185 0.00000 39.34576 41.83175 DYNA EXTERN> -191.56261 -1178.99838 0.00000 -152.56347 0.00000 DYNA PRESS> 0.00000 -106.17397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.79360 257.35481 -1250.14841 311.68912 DYNA PROP> 20.40995 -992.89540 263.97299 -0.10179 159.26095 DYNA INTERN> 71.27669 120.52185 0.00000 39.34576 41.83175 DYNA EXTERN> -191.56261 -1178.99838 0.00000 -152.56347 0.00000 DYNA PRESS> 0.00000 -106.17397 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 -992.59743 242.59240 -1235.18983 293.80998 DYNA PROP> 20.79810 -990.38406 249.52943 2.21337 605.68991 DYNA INTERN> 75.91961 127.12454 0.00000 39.20805 34.34675 DYNA EXTERN> -174.40598 -1184.56321 0.00000 -152.81959 0.00000 DYNA PRESS> 0.00000 -403.79327 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 -992.93185 260.19828 -1253.13013 315.13293 DYNA PROP> 20.40406 -990.44415 266.79578 2.48770 -189.76130 DYNA INTERN> 74.50231 101.88678 0.00000 43.88779 36.16583 DYNA EXTERN> -174.86423 -1181.89237 0.00000 -152.81623 0.00000 DYNA PRESS> 0.00000 126.50753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.93185 260.19828 -1253.13013 315.13293 DYNA PROP> 20.40406 -992.27245 266.79578 0.65940 -189.76130 DYNA INTERN> 74.50231 101.88678 0.00000 43.88779 36.16583 DYNA EXTERN> -174.86423 -1181.89237 0.00000 -152.81623 0.00000 DYNA PRESS> 0.00000 126.50753 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 -992.41038 242.56032 -1234.97070 293.77113 DYNA PROP> 21.11712 -990.34509 249.39691 2.06529 207.87674 DYNA INTERN> 76.70309 112.59469 0.00000 38.88699 32.55669 DYNA EXTERN> -177.08125 -1168.24127 0.00000 -150.38964 0.00000 DYNA PRESS> 0.00000 -138.58449 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 -992.50816 243.83947 -1236.34763 295.32034 DYNA PROP> 20.99809 -990.26101 250.70425 2.24715 -88.59045 DYNA INTERN> 72.44843 124.94285 0.00000 39.29399 33.77911 DYNA EXTERN> -180.34281 -1180.74278 0.00000 -145.72643 0.00000 DYNA PRESS> 0.00000 59.06030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.50816 243.83947 -1236.34763 295.32034 DYNA PROP> 20.99809 -990.95646 250.70425 1.55171 -88.59045 DYNA INTERN> 72.44843 124.94285 0.00000 39.29399 33.77911 DYNA EXTERN> -180.34281 -1180.74278 0.00000 -145.72643 0.00000 DYNA PRESS> 0.00000 59.06030 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 -993.13025 251.83524 -1244.96549 305.00423 DYNA PROP> 20.12054 -990.21760 258.25191 2.91265 332.65126 DYNA INTERN> 71.70715 117.13894 0.00000 46.49538 41.68558 DYNA EXTERN> -178.61699 -1196.82936 0.00000 -146.54619 0.00000 DYNA PRESS> 0.00000 -221.76751 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 -992.43701 231.75601 -1224.19303 280.68575 DYNA PROP> 20.86585 -990.26478 238.55085 2.17223 -180.10440 DYNA INTERN> 78.34226 115.16870 0.00000 45.96192 34.93881 DYNA EXTERN> -175.10316 -1180.35082 0.00000 -143.15075 0.00000 DYNA PRESS> 0.00000 120.06960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.43701 231.75601 -1224.19303 280.68575 DYNA PROP> 20.86585 -991.42087 238.55085 1.01615 -180.10440 DYNA INTERN> 78.34226 115.16870 0.00000 45.96192 34.93881 DYNA EXTERN> -175.10316 -1180.35082 0.00000 -143.15075 0.00000 DYNA PRESS> 0.00000 120.06960 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 -992.51303 242.90558 -1235.41862 294.18929 DYNA PROP> 21.48281 -990.28587 249.95544 2.22716 -238.56236 DYNA INTERN> 81.59880 114.93689 0.00000 39.07176 33.46181 DYNA EXTERN> -180.44165 -1178.67788 0.00000 -145.36834 0.00000 DYNA PRESS> 0.00000 159.04157 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 -992.65358 232.83315 -1225.48673 281.99031 DYNA PROP> 21.29273 -990.32559 240.00145 2.32799 115.38920 DYNA INTERN> 85.89142 115.75110 0.00000 46.23979 30.62547 DYNA EXTERN> -174.51565 -1181.60556 0.00000 -147.87330 0.00000 DYNA PRESS> 0.00000 -76.92613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.60582 245.31129 -1237.91711 297.10290 AVER PROP> 20.96689 -990.31870 252.17364 2.28712 234.01556 AVER INTERN> 77.97926 112.88675 0.00000 41.76423 35.91892 AVER EXTERN> -177.13390 -1180.08133 0.00000 -149.25104 0.00000 AVER PRESS> 0.00000 -156.01037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 470.00000 0.35562 8.90822 9.12546 10.78898 FLUC PROP> 0.58720 0.05824 8.71591 0.38505 259.20221 FLUC INTERN> 5.71051 6.83040 0.00000 3.72905 4.41037 FLUC EXTERN> 6.53204 6.60914 0.00000 3.23207 0.00000 FLUC PRESS> 0.00000 172.80147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.26361865E-05 6.26361865E-05 E AT STEP 0 : -990.35005 -990.35005 CORR. COEFFICIENT : 0.31045278 0.31045278 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65358 232.83315 -1225.48673 281.99031 DYNA PROP> 21.29273 -989.87344 240.00145 2.78014 115.38920 DYNA INTERN> 85.89142 115.75110 0.00000 46.23979 30.62547 DYNA EXTERN> -174.51565 -1181.60556 0.00000 -147.87330 0.00000 DYNA PRESS> 0.00000 -76.92613 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 -993.33336 249.24595 -1242.57931 301.86827 DYNA PROP> 20.13901 -990.21906 255.73338 3.11430 268.01993 DYNA INTERN> 72.56986 118.56775 0.00000 38.85180 33.15812 DYNA EXTERN> -181.43575 -1173.63037 0.00000 -150.66072 0.00000 DYNA PRESS> 0.00000 -178.67995 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 -992.54203 245.75177 -1238.29380 297.63638 DYNA PROP> 21.41319 -990.31960 253.06617 2.22243 857.61815 DYNA INTERN> 80.61193 103.96776 0.00000 45.48934 37.93167 DYNA EXTERN> -175.51422 -1178.16399 0.00000 -152.61630 0.00000 DYNA PRESS> 0.00000 -571.74543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235200 470.40000 -992.54203 245.75177 -1238.29380 297.63638 DYNA PROP> 21.41319 -989.85102 253.06617 2.69101 857.61815 DYNA INTERN> 80.61193 103.96776 0.00000 45.48934 37.93167 DYNA EXTERN> -175.51422 -1178.16399 0.00000 -152.61630 0.00000 DYNA PRESS> 0.00000 -571.74543 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 -992.80773 248.45655 -1241.26427 300.91221 DYNA PROP> 20.89839 -990.21770 255.41592 2.59003 224.66889 DYNA INTERN> 72.21337 115.15673 0.00000 34.07148 37.28132 DYNA EXTERN> -181.68278 -1166.52394 0.00000 -151.78045 0.00000 DYNA PRESS> 0.00000 -149.77926 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 -992.90090 248.59689 -1241.49780 301.08218 DYNA PROP> 20.99082 -990.20074 255.42145 2.70016 260.07369 DYNA INTERN> 75.38192 111.60804 0.00000 45.58431 33.75805 DYNA EXTERN> -178.38338 -1180.47933 0.00000 -148.96740 0.00000 DYNA PRESS> 0.00000 -173.38246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90090 248.59689 -1241.49780 301.08218 DYNA PROP> 20.99082 -991.23500 255.42145 1.66590 260.07369 DYNA INTERN> 75.38192 111.60804 0.00000 45.58431 33.75805 DYNA EXTERN> -178.38338 -1180.47933 0.00000 -148.96740 0.00000 DYNA PRESS> 0.00000 -173.38246 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 -992.86492 237.00489 -1229.86981 287.04281 DYNA PROP> 21.26875 -990.21505 243.99268 2.64986 549.23399 DYNA INTERN> 84.26172 123.17943 0.00000 38.95206 33.15302 DYNA EXTERN> -173.56293 -1193.01654 0.00000 -142.83657 0.00000 DYNA PRESS> 0.00000 -366.15599 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 -992.88621 253.11600 -1246.00221 306.55539 DYNA PROP> 20.55170 -990.11385 259.91886 2.77236 -157.78012 DYNA INTERN> 75.70306 116.39615 0.00000 39.99504 33.86883 DYNA EXTERN> -180.48557 -1191.17237 0.00000 -140.30735 0.00000 DYNA PRESS> 0.00000 105.18675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.88621 253.11600 -1246.00221 306.55539 DYNA PROP> 20.55170 -989.48502 259.91886 3.40120 -157.78012 DYNA INTERN> 75.70306 116.39615 0.00000 39.99504 33.86883 DYNA EXTERN> -180.48557 -1191.17237 0.00000 -140.30735 0.00000 DYNA PRESS> 0.00000 105.18675 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 -992.52649 233.65167 -1226.17816 282.98163 DYNA PROP> 21.58146 -990.10887 240.67861 2.41762 361.62819 DYNA INTERN> 85.49539 113.21934 0.00000 47.26619 43.41967 DYNA EXTERN> -187.20647 -1186.93582 0.00000 -141.43645 0.00000 DYNA PRESS> 0.00000 -241.08546 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 -993.09421 248.92477 -1242.01899 301.47929 DYNA PROP> 20.49364 -990.04172 255.44260 3.05250 842.64073 DYNA INTERN> 77.55592 112.31837 0.00000 48.38131 42.23612 DYNA EXTERN> -186.16226 -1195.13758 0.00000 -141.21087 0.00000 DYNA PRESS> 0.00000 -561.76049 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> 235800 471.60000 -993.09421 248.92477 -1242.01899 301.47929 DYNA PROP> 20.49364 -991.69330 255.44260 1.40091 842.64073 DYNA INTERN> 77.55592 112.31837 0.00000 48.38131 42.23612 DYNA EXTERN> -186.16226 -1195.13758 0.00000 -141.21087 0.00000 DYNA PRESS> 0.00000 -561.76049 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 -992.04243 229.48177 -1221.52420 277.93136 DYNA PROP> 22.41034 -990.20819 237.21973 1.83424 -435.15761 DYNA INTERN> 85.36965 116.95830 0.00000 42.59772 37.52396 DYNA EXTERN> -178.35933 -1184.27212 0.00000 -141.34238 0.00000 DYNA PRESS> 0.00000 290.10507 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 -992.83010 236.64842 -1229.47852 286.61107 DYNA PROP> 21.47146 -990.28470 243.77421 2.54541 27.15119 DYNA INTERN> 81.46866 118.36775 0.00000 41.00563 41.08817 DYNA EXTERN> -186.66101 -1180.45750 0.00000 -144.29024 0.00000 DYNA PRESS> 0.00000 -18.10080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.58951 246.18926 -1238.77877 298.16624 AVER PROP> 21.31534 -990.21304 253.32182 2.37647 263.07586 AVER INTERN> 80.27420 112.86351 0.00000 42.51222 34.93171 AVER EXTERN> -179.81643 -1183.80988 0.00000 -145.73410 0.00000 AVER PRESS> 0.00000 -175.38391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 472.00000 0.38911 8.67549 8.89432 10.50711 FLUC PROP> 0.66597 0.08850 8.44174 0.41603 255.72115 FLUC INTERN> 6.09471 6.94638 0.00000 4.69173 3.99563 FLUC EXTERN> 6.84575 7.40697 0.00000 4.74142 0.00000 FLUC PRESS> 0.00000 170.48077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92320548E-04 1.92320548E-04 E AT STEP 0 : -990.30930 -990.30930 CORR. COEFFICIENT : 0.62734431 0.62734431 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.83010 236.64842 -1229.47852 286.61107 DYNA PROP> 21.47146 -993.41777 243.77421 -0.58767 27.15119 DYNA INTERN> 81.46866 118.36775 0.00000 41.00563 41.08817 DYNA EXTERN> -186.66101 -1180.45750 0.00000 -144.29024 0.00000 DYNA PRESS> 0.00000 -18.10080 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 -992.77549 240.49281 -1233.26830 291.26712 DYNA PROP> 21.53423 -990.18652 247.53486 2.58897 375.17659 DYNA INTERN> 77.62781 114.78225 0.00000 43.98934 28.90715 DYNA EXTERN> -177.25057 -1180.03371 0.00000 -141.29057 0.00000 DYNA PRESS> 0.00000 -250.11773 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 -992.85699 244.34577 -1237.20276 295.93354 DYNA PROP> 21.21379 -990.23126 251.45144 2.62573 26.66946 DYNA INTERN> 79.12715 112.45310 0.00000 43.52186 42.25502 DYNA EXTERN> -190.15349 -1182.49625 0.00000 -141.91015 0.00000 DYNA PRESS> 0.00000 -17.77964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.85699 244.34577 -1237.20276 295.93354 DYNA PROP> 21.21379 -991.41636 251.45144 1.44062 26.66946 DYNA INTERN> 79.12715 112.45310 0.00000 43.52186 42.25502 DYNA EXTERN> -190.15349 -1182.49625 0.00000 -141.91015 0.00000 DYNA PRESS> 0.00000 -17.77964 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 -993.11443 255.42534 -1248.53977 309.35229 DYNA PROP> 20.60887 -990.22176 262.05492 2.89267 616.44649 DYNA INTERN> 79.14138 108.05017 0.00000 36.84350 36.76822 DYNA EXTERN> -190.23278 -1176.78254 0.00000 -142.32772 0.00000 DYNA PRESS> 0.00000 -410.96433 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 -992.60609 237.10143 -1229.70752 287.15973 DYNA PROP> 21.38979 -990.26357 244.31313 2.34252 664.15240 DYNA INTERN> 82.69073 112.95479 0.00000 45.27367 35.10366 DYNA EXTERN> -184.88978 -1175.87768 0.00000 -144.96291 0.00000 DYNA PRESS> 0.00000 -442.76827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.60609 237.10143 -1229.70752 287.15973 DYNA PROP> 21.38979 -989.77571 244.31313 2.83038 664.15240 DYNA INTERN> 82.69073 112.95479 0.00000 45.27367 35.10366 DYNA EXTERN> -184.88978 -1175.87768 0.00000 -144.96291 0.00000 DYNA PRESS> 0.00000 -442.76827 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 -992.59024 238.79241 -1231.38265 289.20772 DYNA PROP> 21.46432 -990.36021 246.06177 2.23003 328.65383 DYNA INTERN> 84.87987 107.19619 0.00000 38.25760 38.73656 DYNA EXTERN> -174.05991 -1179.99919 0.00000 -146.39377 0.00000 DYNA PRESS> 0.00000 -219.10255 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 -992.52339 237.11942 -1229.64281 287.18152 DYNA PROP> 21.98609 -990.24912 244.44510 2.27427 192.15610 DYNA INTERN> 84.79346 109.86260 0.00000 40.18064 35.69904 DYNA EXTERN> -161.29159 -1195.93144 0.00000 -142.95552 0.00000 DYNA PRESS> 0.00000 -128.10407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.52339 237.11942 -1229.64281 287.18152 DYNA PROP> 21.98609 -991.69183 244.44510 0.83156 192.15610 DYNA INTERN> 84.79346 109.86260 0.00000 40.18064 35.69904 DYNA EXTERN> -161.29159 -1195.93144 0.00000 -142.95552 0.00000 DYNA PRESS> 0.00000 -128.10407 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 -992.82959 244.26517 -1237.09476 295.83592 DYNA PROP> 21.95810 -990.23573 251.35831 2.59386 -41.17443 DYNA INTERN> 79.82725 94.45634 0.00000 44.66049 37.45744 DYNA EXTERN> -158.08035 -1189.54319 0.00000 -145.87275 0.00000 DYNA PRESS> 0.00000 27.44962 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 -992.59790 237.97413 -1230.57203 288.21668 DYNA PROP> 21.43844 -990.29540 245.24813 2.30250 301.58184 DYNA INTERN> 79.73656 112.90945 0.00000 42.07823 38.25788 DYNA EXTERN> -182.67651 -1169.18595 0.00000 -151.69170 0.00000 DYNA PRESS> 0.00000 -201.05456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.59790 237.97413 -1230.57203 288.21668 DYNA PROP> 21.43844 -990.74250 245.24813 1.85539 301.58184 DYNA INTERN> 79.73656 112.90945 0.00000 42.07823 38.25788 DYNA EXTERN> -182.67651 -1169.18595 0.00000 -151.69170 0.00000 DYNA PRESS> 0.00000 -201.05456 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 -992.49400 234.56553 -1227.05953 284.08844 DYNA PROP> 21.82724 -990.41762 242.04997 2.07638 124.45282 DYNA INTERN> 79.59458 115.72950 0.00000 37.13550 31.06364 DYNA EXTERN> -159.13369 -1180.57857 0.00000 -150.87049 0.00000 DYNA PRESS> 0.00000 -82.96854 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 -993.00592 252.01592 -1245.02184 305.22305 DYNA PROP> 21.35285 -990.48743 259.29953 2.51850 662.55483 DYNA INTERN> 80.72198 109.41323 0.00000 34.60389 29.17400 DYNA EXTERN> -170.25355 -1172.94123 0.00000 -155.74016 0.00000 DYNA PRESS> 0.00000 -441.70322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.67470 242.40990 -1235.08460 293.58896 AVER PROP> 21.53922 -990.26509 249.63525 2.40960 251.80576 AVER INTERN> 82.64038 111.65195 0.00000 38.83122 35.38533 AVER EXTERN> -174.83378 -1183.11105 0.00000 -145.64864 0.00000 AVER PRESS> 0.00000 -167.87050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 474.00000 0.33826 7.42940 7.64029 8.99795 FLUC PROP> 0.57550 0.08341 7.21287 0.35715 278.71604 FLUC INTERN> 5.90690 6.69017 0.00000 4.51413 4.37049 FLUC EXTERN> 8.86586 7.70583 0.00000 4.64680 0.00000 FLUC PRESS> 0.00000 185.81070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88495340E-04 -1.88495340E-04 E AT STEP 0 : -990.17075 -990.17075 CORR. COEFFICIENT : -0.65239012 -0.65239012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.00592 252.01592 -1245.02184 305.22305 DYNA PROP> 21.35285 -990.09505 259.29953 2.91087 662.55483 DYNA INTERN> 80.72198 109.41323 0.00000 34.60389 29.17400 DYNA EXTERN> -170.25355 -1172.94123 0.00000 -155.74016 0.00000 DYNA PRESS> 0.00000 -441.70322 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 -992.03628 226.20986 -1218.24614 273.96867 DYNA PROP> 22.71098 -990.42544 234.22238 1.61083 488.15384 DYNA INTERN> 83.03520 115.14695 0.00000 45.21038 38.15596 DYNA EXTERN> -157.82071 -1191.95802 0.00000 -150.01590 0.00000 DYNA PRESS> 0.00000 -325.43589 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 -992.57164 249.52408 -1242.09572 302.20512 DYNA PROP> 21.89923 -990.34388 256.74761 2.22776 703.79270 DYNA INTERN> 78.84081 105.23804 0.00000 38.87994 45.72866 DYNA EXTERN> -182.30481 -1173.80790 0.00000 -154.67046 0.00000 DYNA PRESS> 0.00000 -469.19513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.57164 249.52408 -1242.09572 302.20512 DYNA PROP> 21.89923 -991.31730 256.74761 1.25434 703.79270 DYNA INTERN> 78.84081 105.23804 0.00000 38.87994 45.72866 DYNA EXTERN> -182.30481 -1173.80790 0.00000 -154.67046 0.00000 DYNA PRESS> 0.00000 -469.19513 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 -992.97009 246.49440 -1239.46449 298.53580 DYNA PROP> 20.91983 -990.27996 253.32704 2.69013 420.64143 DYNA INTERN> 79.01771 116.39348 0.00000 39.98969 36.12907 DYNA EXTERN> -175.09648 -1187.00358 0.00000 -148.89438 0.00000 DYNA PRESS> 0.00000 -280.42762 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 -992.55620 245.00861 -1237.56481 296.73632 DYNA PROP> 21.67084 -990.30672 252.37276 2.24948 412.01651 DYNA INTERN> 83.05734 114.27560 0.00000 34.41892 35.10329 DYNA EXTERN> -177.33619 -1175.53337 0.00000 -151.55041 0.00000 DYNA PRESS> 0.00000 -274.67767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55620 245.00861 -1237.56481 296.73632 DYNA PROP> 21.67084 -988.07126 252.37276 4.48494 412.01651 DYNA INTERN> 83.05734 114.27560 0.00000 34.41892 35.10329 DYNA EXTERN> -177.33619 -1175.53337 0.00000 -151.55041 0.00000 DYNA PRESS> 0.00000 -274.67767 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 -992.05214 238.22509 -1230.27723 288.52062 DYNA PROP> 22.21364 -990.32441 245.84823 1.72773 -126.55442 DYNA INTERN> 91.24918 102.64366 0.00000 31.70383 37.76997 DYNA EXTERN> -163.82415 -1180.03244 0.00000 -149.78727 0.00000 DYNA PRESS> 0.00000 84.36961 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 -992.61247 259.07118 -1251.68365 313.76787 DYNA PROP> 21.82073 -990.38575 266.43534 2.22671 660.40844 DYNA INTERN> 83.89039 99.34055 0.00000 41.08707 30.98053 DYNA EXTERN> -171.38803 -1181.44445 0.00000 -154.14970 0.00000 DYNA PRESS> 0.00000 -440.27229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.61247 259.07118 -1251.68365 313.76787 DYNA PROP> 21.82073 -991.58047 266.43534 1.03200 660.40844 DYNA INTERN> 83.89039 99.34055 0.00000 41.08707 30.98053 DYNA EXTERN> -171.38803 -1181.44445 0.00000 -154.14970 0.00000 DYNA PRESS> 0.00000 -440.27229 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 -992.94468 245.31501 -1238.25969 297.10741 DYNA PROP> 20.95875 -990.24655 252.31848 2.69813 290.97053 DYNA INTERN> 81.18118 104.34648 0.00000 34.53679 39.23179 DYNA EXTERN> -168.41930 -1174.28138 0.00000 -154.85525 0.00000 DYNA PRESS> 0.00000 -193.98035 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 -992.77759 245.31563 -1238.09323 297.10817 DYNA PROP> 21.43853 -990.33471 252.66156 2.44288 606.19983 DYNA INTERN> 81.08692 103.25807 0.00000 35.76103 37.63325 DYNA EXTERN> -171.61505 -1168.87497 0.00000 -155.34248 0.00000 DYNA PRESS> 0.00000 -404.13322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.77759 245.31563 -1238.09323 297.10817 DYNA PROP> 21.43853 -991.14020 252.66156 1.63739 606.19983 DYNA INTERN> 81.08692 103.25807 0.00000 35.76103 37.63325 DYNA EXTERN> -171.61505 -1168.87497 0.00000 -155.34248 0.00000 DYNA PRESS> 0.00000 -404.13322 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 -992.49279 233.97930 -1226.47209 283.37843 DYNA PROP> 21.95401 -990.18973 241.38929 2.30307 173.59685 DYNA INTERN> 88.51486 96.51815 0.00000 31.65309 43.71729 DYNA EXTERN> -160.49364 -1171.64285 0.00000 -154.73900 0.00000 DYNA PRESS> 0.00000 -115.73123 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 -992.55548 246.67732 -1239.23280 298.75733 DYNA PROP> 21.68497 -990.12246 253.93734 2.43303 137.64820 DYNA INTERN> 78.13099 111.71403 0.00000 42.15310 32.49978 DYNA EXTERN> -177.52823 -1175.00176 0.00000 -151.20070 0.00000 DYNA PRESS> 0.00000 -91.76547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.69360 243.53897 -1236.23258 294.95641 AVER PROP> 21.47249 -990.28694 250.75993 2.40666 257.66305 AVER INTERN> 81.95190 107.63539 0.00000 38.11789 35.87063 AVER EXTERN> -171.36215 -1175.98316 0.00000 -152.46308 0.00000 AVER PRESS> 0.00000 -171.77537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 476.00000 0.40046 8.94984 9.21137 10.83938 FLUC PROP> 0.68620 0.08237 8.70122 0.42829 273.77133 FLUC INTERN> 6.49581 7.54557 0.00000 4.53981 4.53171 FLUC EXTERN> 7.13845 7.97097 0.00000 2.30194 0.00000 FLUC PRESS> 0.00000 182.51422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36348403E-04 1.36348403E-04 E AT STEP 0 : -990.35518 -990.35518 CORR. COEFFICIENT : 0.47787670 0.47787670 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55548 246.67732 -1239.23280 298.75733 DYNA PROP> 21.68497 -990.19365 253.93734 2.36184 137.64820 DYNA INTERN> 78.13099 111.71403 0.00000 42.15310 32.49978 DYNA EXTERN> -177.52823 -1175.00176 0.00000 -151.20070 0.00000 DYNA PRESS> 0.00000 -91.76547 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 -992.50799 241.94450 -1234.45249 293.02529 DYNA PROP> 21.89136 -990.15648 249.39097 2.35151 440.99266 DYNA INTERN> 88.88265 108.80781 0.00000 47.81881 32.43681 DYNA EXTERN> -180.82029 -1181.68146 0.00000 -149.89682 0.00000 DYNA PRESS> 0.00000 -293.99511 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 -992.94721 248.69843 -1241.64565 301.20516 DYNA PROP> 20.79466 -990.17044 255.81384 2.77678 56.88929 DYNA INTERN> 77.62064 112.23559 0.00000 38.48837 33.09979 DYNA EXTERN> -171.06146 -1186.82537 0.00000 -145.20322 0.00000 DYNA PRESS> 0.00000 -37.92619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.94721 248.69843 -1241.64565 301.20516 DYNA PROP> 20.79466 -991.53021 255.81384 1.41700 56.88929 DYNA INTERN> 77.62064 112.23559 0.00000 38.48837 33.09979 DYNA EXTERN> -171.06146 -1186.82537 0.00000 -145.20322 0.00000 DYNA PRESS> 0.00000 -37.92619 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 -992.89670 239.84330 -1232.74001 290.48048 DYNA PROP> 21.00057 -990.29366 246.98406 2.60305 271.29064 DYNA INTERN> 84.53034 113.62566 0.00000 41.34171 31.58915 DYNA EXTERN> -174.27853 -1181.90074 0.00000 -147.64759 0.00000 DYNA PRESS> 0.00000 -180.86043 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 -993.13173 256.22170 -1249.35343 310.31679 DYNA PROP> 21.04810 -990.32841 263.31240 2.80331 -12.46382 DYNA INTERN> 76.64373 112.08499 0.00000 39.93238 33.14074 DYNA EXTERN> -176.09574 -1185.03610 0.00000 -150.02344 0.00000 DYNA PRESS> 0.00000 8.30921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.13173 256.22170 -1249.35343 310.31679 DYNA PROP> 21.04810 -993.84043 263.31240 -0.70871 -12.46382 DYNA INTERN> 76.64373 112.08499 0.00000 39.93238 33.14074 DYNA EXTERN> -176.09574 -1185.03610 0.00000 -150.02344 0.00000 DYNA PRESS> 0.00000 8.30921 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 -992.50360 247.96506 -1240.46866 300.31696 DYNA PROP> 20.68842 -990.12443 255.36019 2.37917 -63.65725 DYNA INTERN> 76.96575 119.78974 0.00000 40.16112 32.50448 DYNA EXTERN> -187.14736 -1174.65813 0.00000 -148.08424 0.00000 DYNA PRESS> 0.00000 42.43816 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 -992.47186 236.17686 -1228.64871 286.03995 DYNA PROP> 21.53103 -990.18891 243.80272 2.28295 497.69437 DYNA INTERN> 79.87163 117.04547 0.00000 37.99103 32.66265 DYNA EXTERN> -176.42230 -1170.31394 0.00000 -149.48326 0.00000 DYNA PRESS> 0.00000 -331.79625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.47186 236.17686 -1228.64871 286.03995 DYNA PROP> 21.53103 -989.60371 243.80272 2.86815 497.69437 DYNA INTERN> 79.87163 117.04547 0.00000 37.99103 32.66265 DYNA EXTERN> -176.42230 -1170.31394 0.00000 -149.48326 0.00000 DYNA PRESS> 0.00000 -331.79625 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 -992.09880 225.60282 -1217.70162 273.23346 DYNA PROP> 22.19242 -990.15055 233.33248 1.94825 330.65697 DYNA INTERN> 86.75570 117.23168 0.00000 41.97837 41.63748 DYNA EXTERN> -172.26114 -1182.06593 0.00000 -150.97777 0.00000 DYNA PRESS> 0.00000 -220.43798 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 -993.12907 251.60629 -1244.73536 304.72694 DYNA PROP> 20.86462 -990.06535 258.37025 3.06372 599.98249 DYNA INTERN> 75.50767 110.47374 0.00000 45.23656 37.94917 DYNA EXTERN> -182.77261 -1181.60582 0.00000 -149.52408 0.00000 DYNA PRESS> 0.00000 -399.98832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.12907 251.60629 -1244.73536 304.72694 DYNA PROP> 20.86462 -988.16932 258.37025 4.95976 599.98249 DYNA INTERN> 75.50767 110.47374 0.00000 45.23656 37.94917 DYNA EXTERN> -182.77261 -1181.60582 0.00000 -149.52408 0.00000 DYNA PRESS> 0.00000 -399.98832 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 -992.27716 229.51562 -1221.79277 277.97235 DYNA PROP> 21.25333 -990.18253 237.00492 2.09462 347.26267 DYNA INTERN> 82.83275 112.53467 0.00000 34.05864 40.39332 DYNA EXTERN> -166.62296 -1175.02865 0.00000 -149.96055 0.00000 DYNA PRESS> 0.00000 -231.50845 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 -991.96347 234.31992 -1226.28339 283.79097 DYNA PROP> 22.29677 -990.17562 242.06942 1.78785 213.73416 DYNA INTERN> 87.11951 120.99934 0.00000 33.02799 34.07757 DYNA EXTERN> -172.29070 -1178.58353 0.00000 -150.63358 0.00000 DYNA PRESS> 0.00000 -142.48944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.62070 243.15793 -1235.77863 294.49491 AVER PROP> 21.51374 -990.17955 250.48181 2.44115 250.41591 AVER INTERN> 81.69267 110.96917 0.00000 40.71337 34.93897 AVER EXTERN> -175.85855 -1178.93466 0.00000 -149.29961 0.00000 AVER PRESS> 0.00000 -166.94394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 478.00000 0.43873 8.16076 8.47512 9.88371 FLUC PROP> 0.71396 0.08057 7.86829 0.47462 277.75530 FLUC INTERN> 6.21316 7.10617 0.00000 4.81715 4.17551 FLUC EXTERN> 6.70554 5.94762 0.00000 1.51937 0.00000 FLUC PRESS> 0.00000 185.17020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.83387919E-05 8.83387919E-05 E AT STEP 0 : -990.22376 -990.22376 CORR. COEFFICIENT : 0.31649088 0.31649088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.96347 234.31992 -1226.28339 283.79097 DYNA PROP> 22.29677 -988.79163 242.06942 3.17184 213.73416 DYNA INTERN> 87.11951 120.99934 0.00000 33.02799 34.07757 DYNA EXTERN> -172.29070 -1178.58353 0.00000 -150.63358 0.00000 DYNA PRESS> 0.00000 -142.48944 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 -992.52030 256.49643 -1249.01673 310.64951 DYNA PROP> 21.78507 -990.07865 263.82543 2.44165 286.85940 DYNA INTERN> 82.64612 106.22748 0.00000 40.29390 37.21407 DYNA EXTERN> -178.14395 -1185.50516 0.00000 -151.74919 0.00000 DYNA PRESS> 0.00000 -191.23960 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 -992.75101 252.00921 -1244.76022 305.21493 DYNA PROP> 21.04515 -990.02954 258.94719 2.72146 460.93789 DYNA INTERN> 80.63202 107.87340 0.00000 38.13055 32.14647 DYNA EXTERN> -172.63963 -1187.10691 0.00000 -143.79612 0.00000 DYNA PRESS> 0.00000 -307.29193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.75101 252.00921 -1244.76022 305.21493 DYNA PROP> 21.04515 -988.98860 258.94719 3.76241 460.93789 DYNA INTERN> 80.63202 107.87340 0.00000 38.13055 32.14647 DYNA EXTERN> -172.63963 -1187.10691 0.00000 -143.79612 0.00000 DYNA PRESS> 0.00000 -307.29193 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 -992.44753 251.76812 -1244.21565 304.92294 DYNA PROP> 21.40411 -990.00644 259.04901 2.44109 611.29862 DYNA INTERN> 82.14289 112.04160 0.00000 33.78988 39.75563 DYNA EXTERN> -188.60231 -1179.18943 0.00000 -144.15391 0.00000 DYNA PRESS> 0.00000 -407.53241 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 -993.65477 261.67759 -1255.33235 316.92456 DYNA PROP> 19.46275 -990.03106 267.64000 3.62370 81.52750 DYNA INTERN> 66.66541 106.56851 0.00000 36.84492 45.01122 DYNA EXTERN> -180.90094 -1181.06553 0.00000 -148.45594 0.00000 DYNA PRESS> 0.00000 -54.35167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.65477 261.67759 -1255.33235 316.92456 DYNA PROP> 19.46275 -994.04132 267.64000 -0.38656 81.52750 DYNA INTERN> 66.66541 106.56851 0.00000 36.84492 45.01122 DYNA EXTERN> -180.90094 -1181.06553 0.00000 -148.45594 0.00000 DYNA PRESS> 0.00000 -54.35167 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 -992.14113 235.53468 -1227.67582 285.26220 DYNA PROP> 21.75983 -990.11305 242.94357 2.02808 199.73930 DYNA INTERN> 88.70645 120.17985 0.00000 33.74264 39.01728 DYNA EXTERN> -173.97578 -1187.50127 0.00000 -147.84499 0.00000 DYNA PRESS> 0.00000 -133.15953 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 -992.65682 246.55295 -1239.20977 298.60671 DYNA PROP> 21.25775 -990.10112 253.36899 2.55570 -56.67449 DYNA INTERN> 76.22850 120.00728 0.00000 41.69678 33.99129 DYNA EXTERN> -181.08436 -1180.72861 0.00000 -149.32065 0.00000 DYNA PRESS> 0.00000 37.78299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65682 246.55295 -1239.20977 298.60671 DYNA PROP> 21.25775 -992.95832 253.36899 -0.30150 -56.67449 DYNA INTERN> 76.22850 120.00728 0.00000 41.69678 33.99129 DYNA EXTERN> -181.08436 -1180.72861 0.00000 -149.32065 0.00000 DYNA PRESS> 0.00000 37.78299 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 -991.99763 241.62949 -1233.62712 292.64378 DYNA PROP> 22.27737 -990.19909 249.09787 1.79854 316.84720 DYNA INTERN> 87.87762 111.93740 0.00000 41.96833 33.27974 DYNA EXTERN> -179.07367 -1176.30157 0.00000 -153.31496 0.00000 DYNA PRESS> 0.00000 -211.23147 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 -992.90279 252.91361 -1245.81639 306.31027 DYNA PROP> 20.38308 -990.14029 259.50515 2.76249 101.00555 DYNA INTERN> 71.18204 103.05909 0.00000 37.34158 30.24058 DYNA EXTERN> -152.58868 -1181.24389 0.00000 -153.80712 0.00000 DYNA PRESS> 0.00000 -67.33703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90279 252.91361 -1245.81639 306.31027 DYNA PROP> 20.38308 -991.27798 259.50515 1.62481 101.00555 DYNA INTERN> 71.18204 103.05909 0.00000 37.34158 30.24058 DYNA EXTERN> -152.58868 -1181.24389 0.00000 -153.80712 0.00000 DYNA PRESS> 0.00000 -67.33703 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 -992.61777 245.46432 -1238.08210 297.28825 DYNA PROP> 20.74341 -990.14285 252.20655 2.47492 266.38450 DYNA INTERN> 77.69438 108.87784 0.00000 46.94547 37.80727 DYNA EXTERN> -181.36786 -1173.32481 0.00000 -154.71439 0.00000 DYNA PRESS> 0.00000 -177.58967 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 -992.14078 236.30661 -1228.44739 286.19710 DYNA PROP> 20.60492 -989.98133 243.14035 2.15945 150.48566 DYNA INTERN> 78.12606 112.40525 0.00000 41.78456 39.76251 DYNA EXTERN> -170.43624 -1179.70247 0.00000 -150.38707 0.00000 DYNA PRESS> 0.00000 -100.32377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.45801 243.74151 -1236.19952 295.20171 AVER PROP> 21.30152 -990.09019 250.84523 2.36782 247.03667 AVER INTERN> 80.46196 109.98008 0.00000 40.52697 36.48071 AVER EXTERN> -173.75703 -1180.22808 0.00000 -149.66413 0.00000 AVER PRESS> 0.00000 -164.69112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 480.00000 0.38529 8.47531 8.73407 10.26467 FLUC PROP> 0.66759 0.06918 8.27781 0.41709 262.25635 FLUC INTERN> 6.20976 7.02317 0.00000 4.93320 3.96053 FLUC EXTERN> 7.30682 6.69643 0.00000 3.58878 0.00000 FLUC PRESS> 0.00000 174.83757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.33747887E-05 -7.33747887E-05 E AT STEP 0 : -990.05346 -990.05346 CORR. COEFFICIENT : -0.30617536 -0.30617536 VELOCITIES HAVE BEEN SCALED - 1.03596 OLD TEMPERATURE - 286.1971 NEW TEMPERATURE - 307.1490 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7416289 VELOCITY : -3.13998722E-13 4.05299142E-15 -1.30343849E-02 ANGULAR MOMENTUM : 396.71505 -445.14100 -1.24454074E-09 KINETIC ENERGY : 0.29877475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -976.38161 252.06579 -1228.44739 305.28345 DYNA PROP> 20.60492 -974.10247 258.90311 2.27913 152.58773 DYNA INTERN> 78.12606 112.40525 0.00000 41.78456 39.76251 DYNA EXTERN> -170.43624 -1179.70247 0.00000 -150.38707 0.00000 DYNA PRESS> 0.00000 -101.72515 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 -976.82079 241.04225 -1217.86304 291.93255 DYNA PROP> 20.22400 -973.90192 247.58353 2.91887 -107.84487 DYNA INTERN> 69.61451 127.24547 0.00000 39.39399 41.87030 DYNA EXTERN> -172.91657 -1173.88619 0.00000 -149.18453 0.00000 DYNA PRESS> 0.00000 71.89658 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 -976.39494 250.84099 -1227.23593 303.80006 DYNA PROP> 21.15267 -973.96264 257.80116 2.43230 70.80895 DYNA INTERN> 79.86890 109.42655 0.00000 33.09305 39.28200 DYNA EXTERN> -164.21442 -1175.10941 0.00000 -149.58259 0.00000 DYNA PRESS> 0.00000 -47.20597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98628 OLD TEMPERATURE - 303.8001 NEW TEMPERATURE - 295.5212 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7545150 VELOCITY : -7.79146075E-15 -7.09347678E-15 -1.98485254E-03 ANGULAR MOMENTUM : 147.95043 77.772453 -1.37757057E-10 KINETIC ENERGY : 6.92818224E-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> 240200 480.40000 -983.30157 243.93436 -1227.23593 295.43526 DYNA PROP> 21.15267 -980.98164 250.89262 2.31993 69.98328 DYNA INTERN> 79.86890 109.42655 0.00000 33.09305 39.28200 DYNA EXTERN> -164.21442 -1175.10941 0.00000 -149.58259 0.00000 DYNA PRESS> 0.00000 -46.65552 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 -983.93398 252.76805 -1236.70204 306.13399 DYNA PROP> 20.39597 -981.05181 259.47813 2.88217 411.16241 DYNA INTERN> 78.64840 109.85486 0.00000 35.44624 38.79068 DYNA EXTERN> -177.25449 -1173.19344 0.00000 -148.99428 0.00000 DYNA PRESS> 0.00000 -274.10827 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 -982.85821 236.72550 -1219.58371 286.70443 DYNA PROP> 22.18910 -981.14827 244.53037 1.70994 370.68138 DYNA INTERN> 82.26569 115.26148 0.00000 38.64504 32.16271 DYNA EXTERN> -166.86570 -1172.56377 0.00000 -148.48915 0.00000 DYNA PRESS> 0.00000 -247.12092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.85821 236.72550 -1219.58371 286.70443 DYNA PROP> 22.18910 -978.68718 244.53037 4.17104 370.68138 DYNA INTERN> 82.26569 115.26148 0.00000 38.64504 32.16271 DYNA EXTERN> -166.86570 -1172.56377 0.00000 -148.48915 0.00000 DYNA PRESS> 0.00000 -247.12092 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 -983.29663 243.81506 -1227.11170 295.29078 DYNA PROP> 21.56689 -981.04989 251.22142 2.24674 633.08582 DYNA INTERN> 89.67032 109.82689 0.00000 36.83320 39.53819 DYNA EXTERN> -179.68553 -1175.95146 0.00000 -147.34330 0.00000 DYNA PRESS> 0.00000 -422.05721 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 -983.72998 254.97039 -1238.70037 308.80129 DYNA PROP> 20.98091 -981.02586 261.81160 2.70412 76.02681 DYNA INTERN> 72.44565 114.64274 0.00000 43.35218 32.50987 DYNA EXTERN> -178.12171 -1177.24184 0.00000 -146.28726 0.00000 DYNA PRESS> 0.00000 -50.68454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.72998 254.97039 -1238.70037 308.80129 DYNA PROP> 20.98091 -982.85588 261.81160 0.87410 76.02681 DYNA INTERN> 72.44565 114.64274 0.00000 43.35218 32.50987 DYNA EXTERN> -178.12171 -1177.24184 0.00000 -146.28726 0.00000 DYNA PRESS> 0.00000 -50.68454 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 -983.17648 244.98285 -1228.15933 296.70512 DYNA PROP> 22.18944 -981.04413 252.52196 2.13235 692.27364 DYNA INTERN> 86.76306 108.11029 0.00000 32.50113 32.70755 DYNA EXTERN> -162.09952 -1179.18483 0.00000 -146.95700 0.00000 DYNA PRESS> 0.00000 -461.51576 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 -983.07856 248.14483 -1231.22338 300.53467 DYNA PROP> 21.12834 -980.96729 255.51301 2.11127 -35.02581 DYNA INTERN> 73.25792 111.76205 0.00000 28.55841 42.25366 DYNA EXTERN> -165.77276 -1171.27425 0.00000 -150.00842 0.00000 DYNA PRESS> 0.00000 23.35054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.07856 248.14483 -1231.22338 300.53467 DYNA PROP> 21.12834 -980.31407 255.51301 2.76449 -35.02581 DYNA INTERN> 73.25792 111.76205 0.00000 28.55841 42.25366 DYNA EXTERN> -165.77276 -1171.27425 0.00000 -150.00842 0.00000 DYNA PRESS> 0.00000 23.35054 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 -982.90943 245.43538 -1228.34480 297.25319 DYNA PROP> 21.98172 -981.05153 252.87493 1.85790 485.07975 DYNA INTERN> 81.38391 125.97213 0.00000 31.15398 37.62625 DYNA EXTERN> -169.57034 -1181.76332 0.00000 -153.14740 0.00000 DYNA PRESS> 0.00000 -323.38650 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 -982.79769 239.29663 -1222.09433 289.81840 DYNA PROP> 22.22668 -981.12138 246.76083 1.67631 884.05123 DYNA INTERN> 97.75845 105.70892 0.00000 37.08240 34.29238 DYNA EXTERN> -165.38453 -1176.02848 0.00000 -155.52347 0.00000 DYNA PRESS> 0.00000 -589.36748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -981.97782 248.67036 -1230.64818 301.17116 AVER PROP> 21.24989 -979.61551 255.75738 2.36231 257.43231 AVER INTERN> 79.76401 112.17286 0.00000 37.21063 37.14065 AVER EXTERN> -169.68524 -1178.25928 0.00000 -148.99181 0.00000 AVER PRESS> 0.00000 -171.62154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 482.00000 2.87239 8.77219 9.04634 10.62423 FLUC PROP> 0.60098 2.83916 8.52933 0.39364 315.58637 FLUC INTERN> 6.08832 6.88592 0.00000 5.37920 4.32913 FLUC EXTERN> 6.26832 6.71752 0.00000 2.77297 0.00000 FLUC PRESS> 0.00000 210.39092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.77214266E-03 -6.77214266E-03 E AT STEP 0 : -976.22605 -976.22605 CORR. COEFFICIENT : -0.68856668 -0.68856668 VELOCITIES HAVE BEEN SCALED - 0.97836 OLD TEMPERATURE - 289.8184 NEW TEMPERATURE - 277.4080 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.5968417 VELOCITY : -8.82631543E-15 5.73077923E-16 3.53285443E-04 ANGULAR MOMENTUM : 385.28188 52.753475 -1.51954345E-11 KINETIC ENERGY : 2.19489775E-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> 241000 482.00000 -993.48223 228.61210 -1222.09433 276.87808 DYNA PROP> 22.22668 -990.99508 236.07372 2.48715 882.75115 DYNA INTERN> 97.75845 105.70892 0.00000 37.08240 34.29238 DYNA EXTERN> -165.38453 -1176.02848 0.00000 -155.52347 0.00000 DYNA PRESS> 0.00000 -588.50077 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 -994.33550 260.49705 -1254.83254 315.49477 DYNA PROP> 20.70993 -991.82253 267.18921 2.51296 -106.49703 DYNA INTERN> 72.92858 95.60101 0.00000 37.63274 35.72691 DYNA EXTERN> -157.84172 -1184.12158 0.00000 -154.75849 0.00000 DYNA PRESS> 0.00000 70.99802 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 -993.63950 226.66005 -1220.29955 274.51391 DYNA PROP> 21.39216 -991.82619 233.88222 1.81331 266.58584 DYNA INTERN> 80.54344 122.87709 0.00000 41.93551 38.07433 DYNA EXTERN> -186.58279 -1165.93037 0.00000 -151.21677 0.00000 DYNA PRESS> 0.00000 -177.72389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.63950 226.66005 -1220.29955 274.51391 DYNA PROP> 21.39216 -991.16971 233.88222 2.46978 266.58584 DYNA INTERN> 80.54344 122.87709 0.00000 41.93551 38.07433 DYNA EXTERN> -186.58279 -1165.93037 0.00000 -151.21677 0.00000 DYNA PRESS> 0.00000 -177.72389 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 -993.74414 239.44796 -1233.19210 290.00167 DYNA PROP> 21.48184 -991.65642 246.50611 2.08772 234.20878 DYNA INTERN> 79.28234 107.53609 0.00000 43.54814 38.24183 DYNA EXTERN> -178.45114 -1177.15275 0.00000 -146.19661 0.00000 DYNA PRESS> 0.00000 -156.13919 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 -994.65265 254.02032 -1248.67297 307.65063 DYNA PROP> 20.31062 -991.63305 260.31657 3.01960 253.79801 DYNA INTERN> 70.03736 118.04226 0.00000 37.32789 34.98158 DYNA EXTERN> -177.03255 -1186.59171 0.00000 -145.43780 0.00000 DYNA PRESS> 0.00000 -169.19867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.65265 254.02032 -1248.67297 307.65063 DYNA PROP> 20.31062 -990.95104 260.31657 3.70161 253.79801 DYNA INTERN> 70.03736 118.04226 0.00000 37.32789 34.98158 DYNA EXTERN> -177.03255 -1186.59171 0.00000 -145.43780 0.00000 DYNA PRESS> 0.00000 -169.19867 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 -994.26287 246.26395 -1240.52682 298.25669 DYNA PROP> 20.56510 -991.72177 252.98675 2.54110 722.19622 DYNA INTERN> 79.36584 111.31880 0.00000 36.19109 38.25435 DYNA EXTERN> -182.71020 -1175.93836 0.00000 -147.00834 0.00000 DYNA PRESS> 0.00000 -481.46415 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 -993.93743 243.50477 -1237.44220 294.91498 DYNA PROP> 21.05997 -991.82192 250.49716 2.11551 287.63497 DYNA INTERN> 82.21462 120.03044 0.00000 35.88954 34.91641 DYNA EXTERN> -184.20895 -1176.33626 0.00000 -149.94800 0.00000 DYNA PRESS> 0.00000 -191.75665 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> 241600 483.20000 -993.93743 243.50477 -1237.44220 294.91498 DYNA PROP> 21.05997 -990.67318 250.49716 3.26426 287.63497 DYNA INTERN> 82.21462 120.03044 0.00000 35.88954 34.91641 DYNA EXTERN> -184.20895 -1176.33626 0.00000 -149.94800 0.00000 DYNA PRESS> 0.00000 -191.75665 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 -993.63674 233.96188 -1227.59862 283.35734 DYNA PROP> 21.27494 -991.95954 241.16772 1.67720 93.04037 DYNA INTERN> 82.53988 117.56066 0.00000 38.78252 35.99411 DYNA EXTERN> -178.47739 -1176.50881 0.00000 -147.48961 0.00000 DYNA PRESS> 0.00000 -62.02692 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 -994.58057 250.49403 -1245.07460 303.37985 DYNA PROP> 19.65303 -991.99530 256.72911 2.58527 290.21214 DYNA INTERN> 69.49886 108.43286 0.00000 45.35702 32.51544 DYNA EXTERN> -182.99016 -1168.19619 0.00000 -149.69242 0.00000 DYNA PRESS> 0.00000 -193.47476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58057 250.49403 -1245.07460 303.37985 DYNA PROP> 19.65303 -993.65212 256.72911 0.92845 290.21214 DYNA INTERN> 69.49886 108.43286 0.00000 45.35702 32.51544 DYNA EXTERN> -182.99016 -1168.19619 0.00000 -149.69242 0.00000 DYNA PRESS> 0.00000 -193.47476 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 -993.90029 240.91849 -1234.81878 291.78267 DYNA PROP> 21.33666 -992.12922 247.94560 1.77106 223.74027 DYNA INTERN> 84.29919 109.66537 0.00000 44.03335 37.47210 DYNA EXTERN> -173.68417 -1180.52893 0.00000 -156.07569 0.00000 DYNA PRESS> 0.00000 -149.16018 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 -994.59975 238.93734 -1233.53709 289.38325 DYNA PROP> 19.98179 -992.02289 245.27428 2.57685 254.24052 DYNA INTERN> 69.82680 117.06626 0.00000 37.47060 39.93704 DYNA EXTERN> -169.12247 -1171.92702 0.00000 -156.78831 0.00000 DYNA PRESS> 0.00000 -169.49368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.11211 242.89210 -1237.00421 294.17296 AVER PROP> 20.81375 -991.84777 249.68464 2.26434 240.41331 AVER INTERN> 78.47376 109.90988 0.00000 39.88382 36.86007 AVER EXTERN> -173.56411 -1178.54513 0.00000 -150.02249 0.00000 AVER PRESS> 0.00000 -160.27554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 484.00000 0.33243 8.20994 8.38953 9.94327 FLUC PROP> 0.53731 0.14480 8.06466 0.33803 282.69571 FLUC INTERN> 5.58355 6.86970 0.00000 4.76924 3.96672 FLUC EXTERN> 7.36815 7.10799 0.00000 3.75494 0.00000 FLUC PRESS> 0.00000 188.46381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.05327135E-04 -3.05327135E-04 E AT STEP 0 : -991.69496 -991.69496 CORR. COEFFICIENT : -0.60868592 -0.60868592 VELOCITIES HAVE BEEN SCALED - 1.03454 OLD TEMPERATURE - 289.3833 NEW TEMPERATURE - 309.7168 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0472372 VELOCITY : -1.38863205E-14 -1.14948955E-14 -1.77253822E-02 ANGULAR MOMENTUM : 39.162327 196.76143 6.08706917E-10 KINETIC ENERGY : 0.55252766 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.44342 255.09367 -1233.53709 308.95060 DYNA PROP> 19.98179 -976.32801 261.43763 2.11542 256.68935 DYNA INTERN> 69.82680 117.06626 0.00000 37.47060 39.93704 DYNA EXTERN> -169.12247 -1171.92702 0.00000 -156.78831 0.00000 DYNA PRESS> 0.00000 -171.12623 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 -977.60493 250.38923 -1227.99416 303.25293 DYNA PROP> 20.79825 -975.49920 257.37856 2.10573 266.49699 DYNA INTERN> 74.26551 122.64185 0.00000 42.75885 30.85744 DYNA EXTERN> -163.04452 -1182.04862 0.00000 -153.42467 0.00000 DYNA PRESS> 0.00000 -177.66466 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 -977.74748 254.49290 -1232.24038 308.22299 DYNA PROP> 20.50139 -975.26509 261.39667 2.48239 500.24006 DYNA INTERN> 78.39511 107.03520 0.00000 35.91753 43.30417 DYNA EXTERN> -168.78925 -1178.39208 0.00000 -149.71107 0.00000 DYNA PRESS> 0.00000 -333.49337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98007 OLD TEMPERATURE - 308.2230 NEW TEMPERATURE - 296.0590 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0442612 VELOCITY : -9.38200057E-16 -7.90771776E-15 1.32428137E-04 ANGULAR MOMENTUM : -58.833240 -15.858543 1.87700474E-13 KINETIC ENERGY : 3.08406374E-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> 242200 484.40000 -987.80142 244.43896 -1232.24038 296.04641 DYNA PROP> 20.50139 -985.49793 251.34022 2.30349 498.93491 DYNA INTERN> 78.39511 107.03520 0.00000 35.91753 43.30417 DYNA EXTERN> -168.78925 -1178.39208 0.00000 -149.71107 0.00000 DYNA PRESS> 0.00000 -332.62327 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 -988.55146 243.60076 -1232.15222 295.03124 DYNA PROP> 19.22079 -985.62869 249.71770 2.92277 -339.64308 DYNA INTERN> 65.47691 110.44623 0.00000 41.89963 40.14043 DYNA EXTERN> -157.53075 -1179.76607 0.00000 -152.81861 0.00000 DYNA PRESS> 0.00000 226.42872 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 -987.64060 248.01662 -1235.65722 300.37940 DYNA PROP> 21.34011 -985.73759 255.05639 1.90301 396.40525 DYNA INTERN> 78.16309 122.63895 0.00000 33.70037 39.68586 DYNA EXTERN> -173.37711 -1182.48517 0.00000 -153.98321 0.00000 DYNA PRESS> 0.00000 -264.27017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.64060 248.01662 -1235.65722 300.37940 DYNA PROP> 21.34011 -985.93202 255.05639 1.70858 396.40525 DYNA INTERN> 78.16309 122.63895 0.00000 33.70037 39.68586 DYNA EXTERN> -173.37711 -1182.48517 0.00000 -153.98321 0.00000 DYNA PRESS> 0.00000 -264.27017 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 -987.80516 247.31345 -1235.11862 299.52777 DYNA PROP> 21.49411 -985.78406 254.57319 2.02111 381.19775 DYNA INTERN> 77.57493 123.75562 0.00000 39.93451 32.56015 DYNA EXTERN> -174.81841 -1178.36369 0.00000 -155.76173 0.00000 DYNA PRESS> 0.00000 -254.13184 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 -988.91890 256.92587 -1245.84477 311.16963 DYNA PROP> 20.04534 -985.75353 263.02176 3.16537 226.71681 DYNA INTERN> 68.73566 113.42064 0.00000 40.44037 36.43133 DYNA EXTERN> -164.16683 -1184.25106 0.00000 -156.45487 0.00000 DYNA PRESS> 0.00000 -151.14454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98913 OLD TEMPERATURE - 311.1696 NEW TEMPERATURE - 304.4397 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0569211 VELOCITY : -3.36603576E-15 -1.22942655E-15 -2.23718798E-04 ANGULAR MOMENTUM : -65.704638 -107.49402 5.77812919E-12 KINETIC ENERGY : 8.80172433E-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> 242600 485.20000 -994.50484 251.33993 -1245.84477 304.40434 DYNA PROP> 20.04534 -992.47047 257.43433 2.03437 226.03730 DYNA INTERN> 68.73566 113.42064 0.00000 40.44037 36.43133 DYNA EXTERN> -164.16683 -1184.25106 0.00000 -156.45487 0.00000 DYNA PRESS> 0.00000 -150.69153 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 -993.78284 259.95436 -1253.73720 314.83750 DYNA PROP> 20.56197 -991.48001 266.69523 2.30283 127.13972 DYNA INTERN> 68.33985 107.91218 0.00000 37.02245 35.30818 DYNA EXTERN> -174.69524 -1171.96102 0.00000 -155.66358 0.00000 DYNA PRESS> 0.00000 -84.75981 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 -993.46948 243.96017 -1237.42965 295.46653 DYNA PROP> 20.76228 -991.46797 250.82462 2.00151 179.09180 DYNA INTERN> 68.13908 126.30853 0.00000 36.04044 42.27245 DYNA EXTERN> -182.69170 -1177.41937 0.00000 -150.07909 0.00000 DYNA PRESS> 0.00000 -119.39453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.46948 243.96017 -1237.42965 295.46653 DYNA PROP> 20.76228 -992.91588 250.82462 0.55360 179.09180 DYNA INTERN> 68.13908 126.30853 0.00000 36.04044 42.27245 DYNA EXTERN> -182.69170 -1177.41937 0.00000 -150.07909 0.00000 DYNA PRESS> 0.00000 -119.39453 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 -993.67834 243.28290 -1236.96124 294.64627 DYNA PROP> 20.46060 -991.31579 249.82401 2.36254 98.85245 DYNA INTERN> 70.08906 107.07570 0.00000 47.83052 35.98245 DYNA EXTERN> -181.47079 -1170.45202 0.00000 -146.01616 0.00000 DYNA PRESS> 0.00000 -65.90163 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 -994.05905 254.65624 -1248.71529 308.42082 DYNA PROP> 19.98675 -991.23443 260.97427 2.82462 306.57795 DYNA INTERN> 76.35807 106.15950 0.00000 38.26147 29.01000 DYNA EXTERN> -171.15696 -1178.80639 0.00000 -148.54099 0.00000 DYNA PRESS> 0.00000 -204.38530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.19841 246.65804 -1234.85645 298.73399 AVER PROP> 20.76613 -985.92719 253.46918 2.27122 254.98566 AVER INTERN> 77.06908 112.05489 0.00000 40.16167 37.28231 AVER EXTERN> -170.65658 -1178.18632 0.00000 -152.58150 0.00000 AVER PRESS> 0.00000 -169.99044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 486.00000 5.83016 9.47599 9.23844 11.47661 FLUC PROP> 0.54796 5.83408 9.32635 0.34907 253.14713 FLUC INTERN> 5.49848 6.99871 0.00000 4.45224 4.74380 FLUC EXTERN> 7.67924 6.99312 0.00000 3.56525 0.00000 FLUC PRESS> 0.00000 168.76476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80445587E-02 -1.80445587E-02 E AT STEP 0 : -976.89588 -976.89588 CORR. COEFFICIENT : -0.89285933 -0.89285933 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05905 254.65624 -1248.71529 308.42082 DYNA PROP> 19.98675 -991.08071 260.97427 2.97835 306.57795 DYNA INTERN> 76.35807 106.15950 0.00000 38.26147 29.01000 DYNA EXTERN> -171.15696 -1178.80639 0.00000 -148.54099 0.00000 DYNA PRESS> 0.00000 -204.38530 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 -993.95339 242.38587 -1236.33926 293.55985 DYNA PROP> 20.44613 -991.31063 248.89730 2.64276 -20.46999 DYNA INTERN> 86.37458 111.34005 0.00000 36.01380 31.50191 DYNA EXTERN> -175.44600 -1178.78204 0.00000 -147.34155 0.00000 DYNA PRESS> 0.00000 13.64666 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 -994.05433 248.24147 -1242.29580 300.65172 DYNA PROP> 20.44854 -991.33559 254.67478 2.71874 323.22910 DYNA INTERN> 74.24069 103.72118 0.00000 41.04123 43.66203 DYNA EXTERN> -183.44991 -1172.19187 0.00000 -149.31915 0.00000 DYNA PRESS> 0.00000 -215.48607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05433 248.24147 -1242.29580 300.65172 DYNA PROP> 20.44854 -991.46826 254.67478 2.58606 323.22910 DYNA INTERN> 74.24069 103.72118 0.00000 41.04123 43.66203 DYNA EXTERN> -183.44991 -1172.19187 0.00000 -149.31915 0.00000 DYNA PRESS> 0.00000 -215.48607 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 -993.62055 257.82458 -1251.44513 312.25808 DYNA PROP> 20.49380 -991.43660 264.57062 2.18395 461.61540 DYNA INTERN> 70.55065 112.09158 0.00000 36.33688 37.76497 DYNA EXTERN> -170.30668 -1188.89389 0.00000 -148.98864 0.00000 DYNA PRESS> 0.00000 -307.74360 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 -993.61152 247.20766 -1240.81918 299.39965 DYNA PROP> 20.87947 -991.40158 253.97358 2.20994 545.89758 DYNA INTERN> 77.10618 126.98227 0.00000 39.46494 30.21955 DYNA EXTERN> -185.73816 -1180.24680 0.00000 -148.60716 0.00000 DYNA PRESS> 0.00000 -363.93172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.61152 247.20766 -1240.81918 299.39965 DYNA PROP> 20.87947 -990.51323 253.97358 3.09829 545.89758 DYNA INTERN> 77.10618 126.98227 0.00000 39.46494 30.21955 DYNA EXTERN> -185.73816 -1180.24680 0.00000 -148.60716 0.00000 DYNA PRESS> 0.00000 -363.93172 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 -993.92602 249.39920 -1243.32521 302.05387 DYNA PROP> 20.04521 -991.29772 255.74872 2.62830 -171.41697 DYNA INTERN> 67.32102 108.72120 0.00000 41.17193 37.42175 DYNA EXTERN> -179.78605 -1169.53357 0.00000 -148.64149 0.00000 DYNA PRESS> 0.00000 114.27798 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 -993.70226 245.43510 -1239.13735 297.25285 DYNA PROP> 21.05018 -991.29856 252.06718 2.40369 -153.00975 DYNA INTERN> 73.23514 110.97689 0.00000 36.40563 34.64663 DYNA EXTERN> -164.81514 -1181.77758 0.00000 -147.80892 0.00000 DYNA PRESS> 0.00000 102.00650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70226 245.43510 -1239.13735 297.25285 DYNA PROP> 21.05018 -989.56040 252.06718 4.14186 -153.00975 DYNA INTERN> 73.23514 110.97689 0.00000 36.40563 34.64663 DYNA EXTERN> -164.81514 -1181.77758 0.00000 -147.80892 0.00000 DYNA PRESS> 0.00000 102.00650 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 -993.76890 238.22882 -1231.99772 288.52514 DYNA PROP> 20.64658 -991.41999 244.97280 2.34891 -23.49053 DYNA INTERN> 72.57069 112.24470 0.00000 45.23651 35.57584 DYNA EXTERN> -173.26857 -1171.10818 0.00000 -153.24871 0.00000 DYNA PRESS> 0.00000 15.66036 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 -993.92061 243.88328 -1237.80389 295.37340 DYNA PROP> 20.13045 -991.53382 250.61302 2.38678 297.50800 DYNA INTERN> 69.49259 121.56808 0.00000 34.98923 38.15864 DYNA EXTERN> -177.28360 -1168.95250 0.00000 -155.77633 0.00000 DYNA PRESS> 0.00000 -198.33866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92061 243.88328 -1237.80389 295.37340 DYNA PROP> 20.13045 -993.27404 250.61302 0.64656 297.50800 DYNA INTERN> 69.49259 121.56808 0.00000 34.98923 38.15864 DYNA EXTERN> -177.28360 -1168.95250 0.00000 -155.77633 0.00000 DYNA PRESS> 0.00000 -198.33866 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 -993.79413 231.28839 -1225.08252 280.11941 DYNA PROP> 21.06778 -991.42169 238.16581 2.37244 151.53719 DYNA INTERN> 78.44510 126.09888 0.00000 31.42552 34.37724 DYNA EXTERN> -161.96099 -1178.08352 0.00000 -155.38476 0.00000 DYNA PRESS> 0.00000 -101.02479 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 -993.43360 249.83123 -1243.26483 302.57713 DYNA PROP> 21.54970 -991.26163 256.99062 2.17197 400.72431 DYNA INTERN> 77.92406 118.08770 0.00000 30.81358 35.33250 DYNA EXTERN> -179.51235 -1172.49550 0.00000 -153.41483 0.00000 DYNA PRESS> 0.00000 -267.14954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.64251 243.65919 -1237.30170 295.10200 AVER PROP> 20.65571 -991.38209 250.44053 2.26042 250.10147 AVER INTERN> 75.73815 114.17570 0.00000 39.08039 36.17741 AVER EXTERN> -174.01749 -1177.79807 0.00000 -150.65780 0.00000 AVER PRESS> 0.00000 -166.73432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 488.00000 0.34376 8.19422 8.40946 9.92424 FLUC PROP> 0.58317 0.06443 7.99339 0.36875 263.97163 FLUC INTERN> 5.86649 6.80517 0.00000 3.39005 4.29452 FLUC EXTERN> 6.98762 6.11532 0.00000 2.85174 0.00000 FLUC PRESS> 0.00000 175.98109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.45781497E-05 -8.45781497E-05 E AT STEP 0 : -991.33976 -991.33976 CORR. COEFFICIENT : -0.37896095 -0.37896095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.43360 249.83123 -1243.26483 302.57713 DYNA PROP> 21.54970 -988.77882 256.99062 4.65478 400.72431 DYNA INTERN> 77.92406 118.08770 0.00000 30.81358 35.33250 DYNA EXTERN> -179.51235 -1172.49550 0.00000 -153.41483 0.00000 DYNA PRESS> 0.00000 -267.14954 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 -993.78271 252.13543 -1245.91815 305.36780 DYNA PROP> 21.01468 -991.31367 258.89045 2.46904 413.95325 DYNA INTERN> 71.98264 123.52781 0.00000 38.72458 29.05938 DYNA EXTERN> -177.72041 -1176.99441 0.00000 -154.49773 0.00000 DYNA PRESS> 0.00000 -275.96883 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 -992.91772 237.68150 -1230.59922 287.86227 DYNA PROP> 22.21774 -991.31049 245.28639 1.60724 -12.69055 DYNA INTERN> 75.47953 119.12389 0.00000 46.15754 39.83931 DYNA EXTERN> -173.02198 -1186.64848 0.00000 -151.52902 0.00000 DYNA PRESS> 0.00000 8.46037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.91772 237.68150 -1230.59922 287.86227 DYNA PROP> 22.21774 -991.82684 245.28639 1.09088 -12.69055 DYNA INTERN> 75.47953 119.12389 0.00000 46.15754 39.83931 DYNA EXTERN> -173.02198 -1186.64848 0.00000 -151.52902 0.00000 DYNA PRESS> 0.00000 8.46037 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 -993.70136 249.59217 -1243.29353 302.28759 DYNA PROP> 20.34295 -991.16633 256.30250 2.53503 540.46130 DYNA INTERN> 81.37246 103.78859 0.00000 28.85344 34.92477 DYNA EXTERN> -172.22237 -1171.05015 0.00000 -148.96027 0.00000 DYNA PRESS> 0.00000 -360.30753 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 -993.65373 231.98479 -1225.63853 280.96284 DYNA PROP> 21.07122 -991.28674 238.74053 2.36700 324.61211 DYNA INTERN> 81.55330 110.20346 0.00000 40.09712 31.58902 DYNA EXTERN> -164.81955 -1174.95714 0.00000 -149.30474 0.00000 DYNA PRESS> 0.00000 -216.40807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.65373 231.98479 -1225.63853 280.96284 DYNA PROP> 21.07122 -988.87503 238.74053 4.77871 324.61211 DYNA INTERN> 81.55330 110.20346 0.00000 40.09712 31.58902 DYNA EXTERN> -164.81955 -1174.95714 0.00000 -149.30474 0.00000 DYNA PRESS> 0.00000 -216.40807 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 -993.29198 235.92945 -1229.22143 285.74031 DYNA PROP> 21.47547 -991.45111 243.19396 1.84087 451.61798 DYNA INTERN> 81.92017 117.20449 0.00000 34.47238 36.30281 DYNA EXTERN> -179.71757 -1168.23010 0.00000 -151.17363 0.00000 DYNA PRESS> 0.00000 -301.07865 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 -993.10498 229.66036 -1222.76534 278.14766 DYNA PROP> 21.70150 -991.49811 237.12762 1.60687 229.45400 DYNA INTERN> 76.41595 119.12198 0.00000 33.77947 41.89123 DYNA EXTERN> -160.78623 -1181.71743 0.00000 -151.47031 0.00000 DYNA PRESS> 0.00000 -152.96933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.10498 229.66036 -1222.76534 278.14766 DYNA PROP> 21.70150 -991.05334 237.12762 2.05164 229.45400 DYNA INTERN> 76.41595 119.12198 0.00000 33.77947 41.89123 DYNA EXTERN> -160.78623 -1181.71743 0.00000 -151.47031 0.00000 DYNA PRESS> 0.00000 -152.96933 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 -994.06449 245.70879 -1239.77328 297.58432 DYNA PROP> 20.65621 -991.38285 252.11281 2.68164 612.65066 DYNA INTERN> 76.22231 120.08860 0.00000 34.75979 34.30710 DYNA EXTERN> -180.36609 -1171.15795 0.00000 -153.62704 0.00000 DYNA PRESS> 0.00000 -408.43377 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 -993.95863 259.41038 -1253.36901 314.17868 DYNA PROP> 19.95530 -991.32013 265.89586 2.63850 411.04448 DYNA INTERN> 69.08532 111.00035 0.00000 33.22188 36.95334 DYNA EXTERN> -168.16560 -1185.65828 0.00000 -149.80603 0.00000 DYNA PRESS> 0.00000 -274.02965 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> 244800 489.60000 -993.95863 259.41038 -1253.36901 314.17868 DYNA PROP> 19.95530 -992.04739 265.89586 1.91124 411.04448 DYNA INTERN> 69.08532 111.00035 0.00000 33.22188 36.95334 DYNA EXTERN> -168.16560 -1185.65828 0.00000 -149.80603 0.00000 DYNA PRESS> 0.00000 -274.02965 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 -993.86611 249.08867 -1242.95479 301.67779 DYNA PROP> 20.71225 -991.28085 255.63398 2.58527 422.60557 DYNA INTERN> 82.16618 112.56274 0.00000 35.51851 38.42575 DYNA EXTERN> -174.15421 -1189.31939 0.00000 -148.15437 0.00000 DYNA PRESS> 0.00000 -281.73704 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 -993.48627 225.69296 -1219.17923 273.34263 DYNA PROP> 21.48468 -991.38967 232.57946 2.09660 364.64589 DYNA INTERN> 85.18616 111.58394 0.00000 38.09070 41.66420 DYNA EXTERN> -163.25534 -1181.70048 0.00000 -150.74840 0.00000 DYNA PRESS> 0.00000 -243.09726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.62521 243.05936 -1236.68457 294.37553 AVER PROP> 20.84068 -991.34115 249.91460 2.28406 249.98102 AVER INTERN> 77.34671 111.46072 0.00000 38.55484 35.82706 AVER EXTERN> -170.57412 -1178.67058 0.00000 -150.62921 0.00000 AVER PRESS> 0.00000 -166.65401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 490.00000 0.37500 8.54674 8.76073 10.35118 FLUC PROP> 0.60205 0.08379 8.34065 0.40194 239.74253 FLUC INTERN> 6.25177 6.76491 0.00000 4.53606 4.28936 FLUC EXTERN> 6.43585 6.48788 0.00000 2.10464 0.00000 FLUC PRESS> 0.00000 159.82836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19552239E-04 -1.19552239E-04 E AT STEP 0 : -991.28131 -991.28131 CORR. COEFFICIENT : -0.41189395 -0.41189395 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48627 225.69296 -1219.17923 273.34263 DYNA PROP> 21.48468 -992.30397 232.57946 1.18230 364.64589 DYNA INTERN> 85.18616 111.58394 0.00000 38.09070 41.66420 DYNA EXTERN> -163.25534 -1181.70048 0.00000 -150.74840 0.00000 DYNA PRESS> 0.00000 -243.09726 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 -993.74499 251.12654 -1244.87152 304.14590 DYNA PROP> 20.45556 -991.25635 257.54115 2.48864 -209.38166 DYNA INTERN> 70.82408 103.79684 0.00000 36.20148 34.21669 DYNA EXTERN> -152.40638 -1187.22589 0.00000 -150.27834 0.00000 DYNA PRESS> 0.00000 139.58778 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 -993.39058 228.57016 -1221.96074 276.82728 DYNA PROP> 20.87125 -991.36195 235.36800 2.02863 -101.43918 DYNA INTERN> 77.89209 119.58444 0.00000 33.38172 35.46620 DYNA EXTERN> -165.94453 -1167.37527 0.00000 -154.96540 0.00000 DYNA PRESS> 0.00000 67.62612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245200 490.40000 -993.39058 228.57016 -1221.96074 276.82728 DYNA PROP> 20.87125 -990.13558 235.36800 3.25499 -101.43918 DYNA INTERN> 77.89209 119.58444 0.00000 33.38172 35.46620 DYNA EXTERN> -165.94453 -1167.37527 0.00000 -154.96540 0.00000 DYNA PRESS> 0.00000 67.62612 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 -993.46266 234.45506 -1227.91772 283.95464 DYNA PROP> 20.63062 -991.41082 241.23634 2.05185 233.60372 DYNA INTERN> 68.16549 116.74098 0.00000 37.86540 43.43650 DYNA EXTERN> -169.69379 -1172.24466 0.00000 -152.18764 0.00000 DYNA PRESS> 0.00000 -155.73582 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 -993.47296 251.37930 -1244.85226 304.45203 DYNA PROP> 20.62234 -991.30135 257.95750 2.17161 324.75562 DYNA INTERN> 79.03206 100.68960 0.00000 38.77036 32.01913 DYNA EXTERN> -164.52444 -1179.99169 0.00000 -150.84727 0.00000 DYNA PRESS> 0.00000 -216.50375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.47296 251.37930 -1244.85226 304.45203 DYNA PROP> 20.62234 -991.30793 257.95750 2.16503 324.75562 DYNA INTERN> 79.03206 100.68960 0.00000 38.77036 32.01913 DYNA EXTERN> -164.52444 -1179.99169 0.00000 -150.84727 0.00000 DYNA PRESS> 0.00000 -216.50375 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 -994.29291 251.86298 -1246.15589 305.03782 DYNA PROP> 19.77460 -991.28440 257.75393 3.00851 644.66472 DYNA INTERN> 82.24802 105.56495 0.00000 36.70924 32.88496 DYNA EXTERN> -172.71167 -1178.64033 0.00000 -152.21105 0.00000 DYNA PRESS> 0.00000 -429.77648 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 -993.16044 242.86664 -1236.02708 294.14213 DYNA PROP> 21.34543 -991.38694 250.01028 1.77350 -197.88324 DYNA INTERN> 79.93391 103.80422 0.00000 37.41218 35.30070 DYNA EXTERN> -154.83263 -1187.32167 0.00000 -150.32380 0.00000 DYNA PRESS> 0.00000 131.92216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16044 242.86664 -1236.02708 294.14213 DYNA PROP> 21.34543 -991.44118 250.01028 1.71926 -197.88324 DYNA INTERN> 79.93391 103.80422 0.00000 37.41218 35.30070 DYNA EXTERN> -154.83263 -1187.32167 0.00000 -150.32380 0.00000 DYNA PRESS> 0.00000 131.92216 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 -994.31414 254.24468 -1248.55881 307.92236 DYNA PROP> 19.76064 -991.27288 260.28747 3.04126 433.15413 DYNA INTERN> 67.47203 102.21169 0.00000 35.77993 35.69957 DYNA EXTERN> -174.09812 -1162.34590 0.00000 -153.27802 0.00000 DYNA PRESS> 0.00000 -288.76942 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 -993.27294 237.09264 -1230.36558 287.14909 DYNA PROP> 21.03910 -991.32903 244.15415 1.94391 238.81760 DYNA INTERN> 79.51716 112.79619 0.00000 52.02676 31.33021 DYNA EXTERN> -180.20131 -1173.12919 0.00000 -152.70540 0.00000 DYNA PRESS> 0.00000 -159.21173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.27294 237.09264 -1230.36558 287.14909 DYNA PROP> 21.03910 -990.88603 244.15415 2.38690 238.81760 DYNA INTERN> 79.51716 112.79619 0.00000 52.02676 31.33021 DYNA EXTERN> -180.20131 -1173.12919 0.00000 -152.70540 0.00000 DYNA PRESS> 0.00000 -159.21173 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 -993.64829 254.67215 -1248.32044 308.44009 DYNA PROP> 20.75793 -991.17496 261.30910 2.47333 529.65723 DYNA INTERN> 76.53107 105.45406 0.00000 44.78392 34.97054 DYNA EXTERN> -182.93882 -1174.28291 0.00000 -152.83830 0.00000 DYNA PRESS> 0.00000 -353.10482 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 -993.98561 255.42542 -1249.41103 309.35239 DYNA PROP> 20.62402 -991.22620 261.79340 2.75941 321.77287 DYNA INTERN> 77.30811 114.23359 0.00000 41.07563 32.56799 DYNA EXTERN> -193.36393 -1171.02613 0.00000 -150.20630 0.00000 DYNA PRESS> 0.00000 -214.51524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.55291 243.95488 -1237.50778 295.46012 AVER PROP> 20.65933 -991.32649 250.63368 2.22641 252.91249 AVER INTERN> 76.59094 110.90235 0.00000 39.60519 35.12070 AVER EXTERN> -171.22034 -1176.60331 0.00000 -151.90331 0.00000 AVER PRESS> 0.00000 -168.60833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 492.00000 0.36033 8.83984 9.05915 10.70616 FLUC PROP> 0.61467 0.06470 8.63993 0.39112 245.32433 FLUC INTERN> 5.72745 7.25270 0.00000 4.99069 4.00117 FLUC EXTERN> 9.92306 8.01158 0.00000 1.45659 0.00000 FLUC PRESS> 0.00000 163.54955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04531130E-04 1.04531130E-04 E AT STEP 0 : -991.37881 -991.37881 CORR. COEFFICIENT : 0.46642198 0.46642198 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98561 255.42542 -1249.41103 309.35239 DYNA PROP> 20.62402 -993.55553 261.79340 0.43008 321.77287 DYNA INTERN> 77.30811 114.23359 0.00000 41.07563 32.56799 DYNA EXTERN> -193.36393 -1171.02613 0.00000 -150.20630 0.00000 DYNA PRESS> 0.00000 -214.51524 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 -994.00279 248.41730 -1242.42008 300.86467 DYNA PROP> 20.73266 -991.19033 254.95839 2.81245 -281.57042 DYNA INTERN> 74.02210 111.90815 0.00000 44.61843 34.20754 DYNA EXTERN> -163.35721 -1192.27828 0.00000 -151.54080 0.00000 DYNA PRESS> 0.00000 187.71362 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 -993.89129 242.83728 -1236.72857 294.10657 DYNA PROP> 21.02305 -991.32505 249.62861 2.56624 630.46386 DYNA INTERN> 76.02597 115.06338 0.00000 46.05395 34.75305 DYNA EXTERN> -177.47702 -1175.23379 0.00000 -155.91412 0.00000 DYNA PRESS> 0.00000 -420.30924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.89129 242.83728 -1236.72857 294.10657 DYNA PROP> 21.02305 -994.08750 249.62861 -0.19622 630.46386 DYNA INTERN> 76.02597 115.06338 0.00000 46.05395 34.75305 DYNA EXTERN> -177.47702 -1175.23379 0.00000 -155.91412 0.00000 DYNA PRESS> 0.00000 -420.30924 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 -993.62857 246.38789 -1240.01646 298.40680 DYNA PROP> 21.04990 -991.30191 253.45382 2.32666 71.23500 DYNA INTERN> 76.60782 107.73068 0.00000 43.97758 33.22152 DYNA EXTERN> -167.85644 -1178.69027 0.00000 -155.00736 0.00000 DYNA PRESS> 0.00000 -47.49000 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 -993.37932 263.98998 -1257.36930 319.72516 DYNA PROP> 21.61229 -991.24708 271.17553 2.13224 174.91807 DYNA INTERN> 80.90405 98.30977 0.00000 33.81962 30.77710 DYNA EXTERN> -186.73199 -1160.80020 0.00000 -153.64765 0.00000 DYNA PRESS> 0.00000 -116.61205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.37932 263.98998 -1257.36930 319.72516 DYNA PROP> 21.61229 -989.39019 271.17553 3.98913 174.91807 DYNA INTERN> 80.90405 98.30977 0.00000 33.81962 30.77710 DYNA EXTERN> -186.73199 -1160.80020 0.00000 -153.64765 0.00000 DYNA PRESS> 0.00000 -116.61205 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 -993.63561 250.00055 -1243.63616 302.78219 DYNA PROP> 20.95000 -991.24997 256.84277 2.38565 -133.04237 DYNA INTERN> 79.23127 108.27335 0.00000 33.10348 28.85718 DYNA EXTERN> -169.61692 -1169.56901 0.00000 -153.91552 0.00000 DYNA PRESS> 0.00000 88.69491 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 -993.92853 252.05291 -1245.98145 305.26786 DYNA PROP> 20.16903 -991.19225 258.58205 2.73629 383.86384 DYNA INTERN> 73.66011 110.53772 0.00000 42.40871 30.96620 DYNA EXTERN> -169.45352 -1179.54586 0.00000 -154.55481 0.00000 DYNA PRESS> 0.00000 -255.90923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92853 252.05291 -1245.98145 305.26786 DYNA PROP> 20.16903 -991.45506 258.58205 2.47347 383.86384 DYNA INTERN> 73.66011 110.53772 0.00000 42.40871 30.96620 DYNA EXTERN> -169.45352 -1179.54586 0.00000 -154.55481 0.00000 DYNA PRESS> 0.00000 -255.90923 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 -992.97551 245.19918 -1238.17469 296.96713 DYNA PROP> 21.72809 -991.28347 252.74894 1.69204 390.25232 DYNA INTERN> 77.32795 110.73717 0.00000 36.58295 32.98278 DYNA EXTERN> -179.44648 -1161.91247 0.00000 -154.44659 0.00000 DYNA PRESS> 0.00000 -260.16821 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 -993.49485 243.75955 -1237.25440 295.22356 DYNA PROP> 20.84141 -991.09888 250.86559 2.39597 647.73805 DYNA INTERN> 82.20833 113.21466 0.00000 34.82426 34.85552 DYNA EXTERN> -185.03077 -1167.33224 0.00000 -149.99416 0.00000 DYNA PRESS> 0.00000 -431.82536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.49485 243.75955 -1237.25440 295.22356 DYNA PROP> 20.84141 -989.71794 250.86559 3.77692 647.73805 DYNA INTERN> 82.20833 113.21466 0.00000 34.82426 34.85552 DYNA EXTERN> -185.03077 -1167.33224 0.00000 -149.99416 0.00000 DYNA PRESS> 0.00000 -431.82536 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 -993.76944 242.17358 -1235.94302 293.30275 DYNA PROP> 20.18164 -990.97621 248.77426 2.79323 71.62279 DYNA INTERN> 68.97504 112.51562 0.00000 48.76212 34.31203 DYNA EXTERN> -172.27692 -1184.50969 0.00000 -143.72122 0.00000 DYNA PRESS> 0.00000 -47.74853 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 -992.70766 234.99591 -1227.70357 284.60968 DYNA PROP> 22.63262 -991.06225 242.74561 1.64541 -229.74969 DYNA INTERN> 88.32076 107.14442 0.00000 34.72003 31.39118 DYNA EXTERN> -167.64068 -1179.66015 0.00000 -141.97913 0.00000 DYNA PRESS> 0.00000 153.16646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.52696 244.58446 -1238.11142 296.22262 AVER PROP> 21.13135 -991.20065 251.56258 2.32631 251.23643 AVER INTERN> 79.11016 111.16590 0.00000 41.14210 33.00693 AVER EXTERN> -175.08496 -1175.27247 0.00000 -152.17908 0.00000 AVER PRESS> 0.00000 -167.49096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 494.00000 0.37610 8.75775 9.00447 10.60674 FLUC PROP> 0.61783 0.09774 8.53108 0.39905 257.92639 FLUC INTERN> 5.98874 7.34019 0.00000 5.05974 3.80372 FLUC EXTERN> 7.68105 7.61065 0.00000 3.95357 0.00000 FLUC PRESS> 0.00000 171.95093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.27529058E-04 2.27529058E-04 E AT STEP 0 : -991.31453 -991.31453 CORR. COEFFICIENT : 0.67199658 0.67199658 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.70766 234.99591 -1227.70357 284.60968 DYNA PROP> 22.63262 -988.32853 242.74561 4.37912 -229.74969 DYNA INTERN> 88.32076 107.14442 0.00000 34.72003 31.39118 DYNA EXTERN> -167.64068 -1179.66015 0.00000 -141.97913 0.00000 DYNA PRESS> 0.00000 153.16646 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 -993.41925 242.86664 -1236.28589 294.14212 DYNA PROP> 20.87238 -990.88584 249.66528 2.53341 148.85173 DYNA INTERN> 75.07750 94.29540 0.00000 42.88119 48.45877 DYNA EXTERN> -177.59132 -1179.08154 0.00000 -140.32588 0.00000 DYNA PRESS> 0.00000 -99.23449 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 -993.03365 237.12685 -1230.16049 287.19051 DYNA PROP> 21.84823 -991.11107 244.47429 1.92258 115.05598 DYNA INTERN> 86.17150 113.14527 0.00000 34.84054 31.85641 DYNA EXTERN> -173.65979 -1178.56996 0.00000 -143.94447 0.00000 DYNA PRESS> 0.00000 -76.70399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.03365 237.12685 -1230.16049 287.19051 DYNA PROP> 21.84823 -989.44693 244.47429 3.58672 115.05598 DYNA INTERN> 86.17150 113.14527 0.00000 34.84054 31.85641 DYNA EXTERN> -173.65979 -1178.56996 0.00000 -143.94447 0.00000 DYNA PRESS> 0.00000 -76.70399 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 -993.89202 247.38423 -1241.27625 299.61349 DYNA PROP> 21.03978 -991.13437 254.13373 2.75766 628.81742 DYNA INTERN> 81.72639 102.71723 0.00000 34.18429 35.16036 DYNA EXTERN> -185.08824 -1165.60546 0.00000 -144.37082 0.00000 DYNA PRESS> 0.00000 -419.21162 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 -993.23222 236.91007 -1230.14229 286.92796 DYNA PROP> 21.93652 -991.12921 244.23733 2.10301 492.62275 DYNA INTERN> 88.69603 105.86572 0.00000 43.23788 35.00743 DYNA EXTERN> -182.80823 -1177.96146 0.00000 -142.17966 0.00000 DYNA PRESS> 0.00000 -328.41517 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> 247400 494.80000 -993.23222 236.91007 -1230.14229 286.92796 DYNA PROP> 21.93652 -990.80699 244.23733 2.42523 492.62275 DYNA INTERN> 88.69603 105.86572 0.00000 43.23788 35.00743 DYNA EXTERN> -182.80823 -1177.96146 0.00000 -142.17966 0.00000 DYNA PRESS> 0.00000 -328.41517 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 -993.08973 237.65183 -1230.74156 287.82633 DYNA PROP> 22.38180 -991.21075 245.35868 1.87897 669.72781 DYNA INTERN> 90.96377 110.89374 0.00000 43.04490 27.30402 DYNA EXTERN> -181.52506 -1174.76754 0.00000 -146.65538 0.00000 DYNA PRESS> 0.00000 -446.48521 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 -993.52867 253.03329 -1246.56197 306.45522 DYNA PROP> 21.25789 -991.15927 260.27610 2.36940 105.16503 DYNA INTERN> 80.65549 111.87952 0.00000 34.42659 29.64249 DYNA EXTERN> -185.46950 -1170.84968 0.00000 -146.84687 0.00000 DYNA PRESS> 0.00000 -70.11002 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> 247600 495.20000 -993.52867 253.03329 -1246.56197 306.45522 DYNA PROP> 21.25789 -992.42608 260.27610 1.10260 105.16503 DYNA INTERN> 80.65549 111.87952 0.00000 34.42659 29.64249 DYNA EXTERN> -185.46950 -1170.84968 0.00000 -146.84687 0.00000 DYNA PRESS> 0.00000 -70.11002 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 -994.13867 247.12983 -1241.26850 299.30538 DYNA PROP> 20.05972 -990.91836 253.65134 3.22031 304.69101 DYNA INTERN> 68.80148 116.51851 0.00000 41.10664 42.36646 DYNA EXTERN> -170.01745 -1194.12134 0.00000 -145.92281 0.00000 DYNA PRESS> 0.00000 -203.12734 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 -993.19381 237.78950 -1230.98331 287.99306 DYNA PROP> 21.79854 -991.07961 245.30233 2.11421 -89.04277 DYNA INTERN> 83.47883 110.99221 0.00000 38.61676 36.99334 DYNA EXTERN> -173.60375 -1179.84925 0.00000 -147.61144 0.00000 DYNA PRESS> 0.00000 59.36185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.19381 237.78950 -1230.98331 287.99306 DYNA PROP> 21.79854 -991.49928 245.30233 1.69454 -89.04277 DYNA INTERN> 83.47883 110.99221 0.00000 38.61676 36.99334 DYNA EXTERN> -173.60375 -1179.84925 0.00000 -147.61144 0.00000 DYNA PRESS> 0.00000 59.36185 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 -993.53767 241.35592 -1234.89360 292.31245 DYNA PROP> 21.04652 -990.95050 248.28640 2.58717 288.62900 DYNA INTERN> 87.29330 104.69976 0.00000 37.56106 34.14544 DYNA EXTERN> -178.78081 -1172.37762 0.00000 -147.43473 0.00000 DYNA PRESS> 0.00000 -192.41933 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 -993.49759 246.98023 -1240.47781 299.12420 DYNA PROP> 21.52546 -991.00730 254.20645 2.49028 474.03663 DYNA INTERN> 88.50594 104.58830 0.00000 36.48992 34.90131 DYNA EXTERN> -182.13493 -1172.98647 0.00000 -149.84189 0.00000 DYNA PRESS> 0.00000 -316.02442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.44928 242.24909 -1235.69837 293.39419 AVER PROP> 21.44547 -991.07041 249.38797 2.37887 242.87270 AVER INTERN> 80.59817 110.28936 0.00000 38.04709 35.75416 AVER EXTERN> -178.00957 -1177.36161 0.00000 -145.01596 0.00000 AVER PRESS> 0.00000 -161.91514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 496.00000 0.40921 8.11424 8.37841 9.82737 FLUC PROP> 0.68156 0.07987 7.87187 0.44223 256.84731 FLUC INTERN> 6.30992 7.59980 0.00000 4.06892 4.22392 FLUC EXTERN> 6.50257 6.40419 0.00000 2.64878 0.00000 FLUC PRESS> 0.00000 171.23154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.89871437E-06 8.89871437E-06 E AT STEP 0 : -991.07487 -991.07487 CORR. COEFFICIENT : 3.21624344E-02 3.21624344E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.49759 246.98023 -1240.47781 299.12420 DYNA PROP> 21.52546 -992.88593 254.20645 0.61166 474.03663 DYNA INTERN> 88.50594 104.58830 0.00000 36.48992 34.90131 DYNA EXTERN> -182.13493 -1172.98647 0.00000 -149.84189 0.00000 DYNA PRESS> 0.00000 -316.02442 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 -993.90611 252.87080 -1246.77692 306.25843 DYNA PROP> 21.62043 -991.05431 259.91533 2.85180 276.87760 DYNA INTERN> 88.37825 95.79430 0.00000 47.74472 30.83856 DYNA EXTERN> -178.25425 -1178.18221 0.00000 -153.09628 0.00000 DYNA PRESS> 0.00000 -184.58506 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 -993.16626 240.38038 -1233.54664 291.13095 DYNA PROP> 22.39278 -991.21180 248.08685 1.95446 -102.14778 DYNA INTERN> 87.15110 117.40295 0.00000 39.39000 32.98812 DYNA EXTERN> -180.84405 -1175.68695 0.00000 -153.94781 0.00000 DYNA PRESS> 0.00000 68.09852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16626 240.38038 -1233.54664 291.13095 DYNA PROP> 22.39278 -991.19014 248.08685 1.97612 -102.14778 DYNA INTERN> 87.15110 117.40295 0.00000 39.39000 32.98812 DYNA EXTERN> -180.84405 -1175.68695 0.00000 -153.94781 0.00000 DYNA PRESS> 0.00000 68.09852 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 -993.34693 249.59146 -1242.93839 302.28673 DYNA PROP> 22.44368 -991.28935 257.29813 2.05758 471.79590 DYNA INTERN> 84.75485 103.77221 0.00000 35.58167 31.44576 DYNA EXTERN> -164.90507 -1181.42592 0.00000 -152.16189 0.00000 DYNA PRESS> 0.00000 -314.53060 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 -994.43392 257.83259 -1252.26651 312.26778 DYNA PROP> 19.73599 -991.10689 264.19527 3.32702 -78.91114 DYNA INTERN> 70.53937 114.37496 0.00000 36.63075 23.62827 DYNA EXTERN> -171.46129 -1178.14338 0.00000 -147.83520 0.00000 DYNA PRESS> 0.00000 52.60743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248400 496.80000 -994.43392 257.83259 -1252.26651 312.26778 DYNA PROP> 19.73599 -993.23485 264.19527 1.19907 -78.91114 DYNA INTERN> 70.53937 114.37496 0.00000 36.63075 23.62827 DYNA EXTERN> -171.46129 -1178.14338 0.00000 -147.83520 0.00000 DYNA PRESS> 0.00000 52.60743 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 -992.83086 242.01625 -1234.84711 293.11219 DYNA PROP> 21.97321 -991.13560 249.82028 1.69526 -424.32522 DYNA INTERN> 88.61251 110.61162 0.00000 36.32118 35.09620 DYNA EXTERN> -180.25050 -1178.59703 0.00000 -146.64109 0.00000 DYNA PRESS> 0.00000 282.88348 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 -992.87417 233.69366 -1226.56784 283.03249 DYNA PROP> 22.17907 -991.18280 241.50942 1.69137 424.97704 DYNA INTERN> 88.25937 117.74827 0.00000 37.77231 32.40915 DYNA EXTERN> -167.11388 -1188.88530 0.00000 -146.75775 0.00000 DYNA PRESS> 0.00000 -283.31802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.87417 233.69366 -1226.56784 283.03249 DYNA PROP> 22.17907 -990.34742 241.50942 2.52676 424.97704 DYNA INTERN> 88.25937 117.74827 0.00000 37.77231 32.40915 DYNA EXTERN> -167.11388 -1188.88530 0.00000 -146.75775 0.00000 DYNA PRESS> 0.00000 -283.31802 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 -993.64538 250.37651 -1244.02188 303.23752 DYNA PROP> 20.92097 -991.06463 257.37651 2.58074 145.59506 DYNA INTERN> 78.90078 112.66398 0.00000 39.27046 29.36632 DYNA EXTERN> -177.65445 -1177.17688 0.00000 -149.39209 0.00000 DYNA PRESS> 0.00000 -97.06337 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 -993.32988 237.04638 -1230.37626 287.09306 DYNA PROP> 21.79179 -991.07782 244.15162 2.25206 162.45388 DYNA INTERN> 86.04553 115.29858 0.00000 38.15296 34.19922 DYNA EXTERN> -173.71189 -1178.08949 0.00000 -152.27117 0.00000 DYNA PRESS> 0.00000 -108.30259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.32988 237.04638 -1230.37626 287.09306 DYNA PROP> 21.79179 -991.42682 244.15162 1.90305 162.45388 DYNA INTERN> 86.04553 115.29858 0.00000 38.15296 34.19922 DYNA EXTERN> -173.71189 -1178.08949 0.00000 -152.27117 0.00000 DYNA PRESS> 0.00000 -108.30259 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 -993.94228 252.59138 -1246.53365 305.92001 DYNA PROP> 20.61864 -991.05094 259.19779 2.89134 541.30009 DYNA INTERN> 75.13034 116.11043 0.00000 46.49507 35.73817 DYNA EXTERN> -191.20290 -1177.36067 0.00000 -151.44411 0.00000 DYNA PRESS> 0.00000 -360.86673 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 -993.59652 245.34611 -1238.94263 297.14508 DYNA PROP> 20.74210 -991.20465 252.31090 2.39186 422.30620 DYNA INTERN> 73.83206 113.77032 0.00000 39.30438 39.87766 DYNA EXTERN> -178.30619 -1178.08315 0.00000 -149.33770 0.00000 DYNA PRESS> 0.00000 -281.53746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.51774 244.52800 -1238.04573 296.15424 AVER PROP> 21.44117 -991.12003 251.72088 2.39770 256.72470 AVER INTERN> 81.55312 110.63416 0.00000 39.08494 34.00824 AVER EXTERN> -174.19352 -1178.59048 0.00000 -150.54220 0.00000 AVER PRESS> 0.00000 -171.14980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 498.00000 0.40780 9.04476 9.28858 10.95434 FLUC PROP> 0.65490 0.07392 8.79985 0.44091 299.67764 FLUC INTERN> 6.08714 7.18134 0.00000 4.87829 4.06497 FLUC EXTERN> 7.88187 6.35173 0.00000 2.34841 0.00000 FLUC PRESS> 0.00000 199.78509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92829934E-06 1.92829934E-06 E AT STEP 0 : -991.12100 -991.12100 CORR. COEFFICIENT : 7.53066017E-03 7.53066017E-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> 249000 498.00000 -993.59652 245.34611 -1238.94263 297.14508 DYNA PROP> 20.74210 -993.20673 252.31090 0.38979 422.30620 DYNA INTERN> 73.83206 113.77032 0.00000 39.30438 39.87766 DYNA EXTERN> -178.30619 -1178.08315 0.00000 -149.33770 0.00000 DYNA PRESS> 0.00000 -281.53746 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 -993.44928 259.21203 -1252.66131 313.93845 DYNA PROP> 21.16633 -991.22942 266.21675 2.21986 583.44352 DYNA INTERN> 82.36355 106.40914 0.00000 39.36094 28.79171 DYNA EXTERN> -178.15347 -1180.90444 0.00000 -150.52875 0.00000 DYNA PRESS> 0.00000 -388.96234 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 -993.41637 244.97753 -1238.39391 296.69868 DYNA PROP> 21.05947 -991.17199 251.97382 2.24438 115.32411 DYNA INTERN> 86.29761 108.54558 0.00000 38.27015 36.53922 DYNA EXTERN> -179.83259 -1176.96635 0.00000 -151.24752 0.00000 DYNA PRESS> 0.00000 -76.88274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41637 244.97753 -1238.39391 296.69868 DYNA PROP> 21.05947 -989.75409 251.97382 3.66228 115.32411 DYNA INTERN> 86.29761 108.54558 0.00000 38.27015 36.53922 DYNA EXTERN> -179.83259 -1176.96635 0.00000 -151.24752 0.00000 DYNA PRESS> 0.00000 -76.88274 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 -993.88455 256.93424 -1250.81879 311.17977 DYNA PROP> 20.12664 -991.10934 263.37441 2.77520 -60.38315 DYNA INTERN> 71.47873 116.51311 0.00000 40.71829 30.29793 DYNA EXTERN> -170.23887 -1190.53114 0.00000 -149.05683 0.00000 DYNA PRESS> 0.00000 40.25543 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 -993.76763 250.16728 -1243.93491 302.98412 DYNA PROP> 20.89107 -991.20459 256.82102 2.56304 398.37477 DYNA INTERN> 92.63090 94.89869 0.00000 47.41300 28.94059 DYNA EXTERN> -179.80400 -1175.06527 0.00000 -152.94881 0.00000 DYNA PRESS> 0.00000 -265.58318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.76763 250.16728 -1243.93491 302.98412 DYNA PROP> 20.89107 -991.07931 256.82102 2.68831 398.37477 DYNA INTERN> 92.63090 94.89869 0.00000 47.41300 28.94059 DYNA EXTERN> -179.80400 -1175.06527 0.00000 -152.94881 0.00000 DYNA PRESS> 0.00000 -265.58318 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 -993.04310 226.25272 -1219.29582 274.02057 DYNA PROP> 21.85075 -991.27402 233.67783 1.76908 822.82949 DYNA INTERN> 90.74100 114.07563 0.00000 45.00368 35.02447 DYNA EXTERN> -185.17053 -1164.02578 0.00000 -154.94429 0.00000 DYNA PRESS> 0.00000 -548.55299 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 -993.38673 245.67704 -1239.06376 297.54587 DYNA PROP> 21.26497 -991.20886 252.83289 2.17786 201.55130 DYNA INTERN> 82.58019 104.67839 0.00000 41.35564 33.21510 DYNA EXTERN> -175.89945 -1173.57153 0.00000 -151.42211 0.00000 DYNA PRESS> 0.00000 -134.36753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03460 OLD TEMPERATURE - 297.5459 NEW TEMPERATURE - 318.4920 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.4984278 VELOCITY : -1.15919885E-14 -1.76144993E-14 1.81659367E-02 ANGULAR MOMENTUM : 450.31688 36.961752 -1.41222824E-09 KINETIC ENERGY : 0.58033452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -977.28481 261.77895 -1239.06376 317.04732 DYNA PROP> 21.26497 -974.89941 268.93972 2.38540 203.95200 DYNA INTERN> 82.58019 104.67839 0.00000 41.35564 33.21510 DYNA EXTERN> -175.89945 -1173.57153 0.00000 -151.42211 0.00000 DYNA PRESS> 0.00000 -135.96800 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 -977.66848 258.82969 -1236.49818 313.47539 DYNA PROP> 20.53821 -974.67137 265.46494 2.99712 567.56823 DYNA INTERN> 78.77970 109.51842 0.00000 35.06589 38.33067 DYNA EXTERN> -161.24637 -1185.03574 0.00000 -151.91074 0.00000 DYNA PRESS> 0.00000 -378.37882 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 -976.56088 239.30531 -1215.86619 289.82890 DYNA PROP> 22.35546 -974.71473 247.18773 1.84615 94.18325 DYNA INTERN> 92.83965 131.20291 0.00000 40.95115 28.52740 DYNA EXTERN> -177.14944 -1181.00152 0.00000 -151.23634 0.00000 DYNA PRESS> 0.00000 -62.78883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98234 OLD TEMPERATURE - 289.8289 NEW TEMPERATURE - 279.6846 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.5425259 VELOCITY : 3.57830424E-16 6.87516739E-15 -1.07186793E-02 ANGULAR MOMENTUM : -105.67278 -201.32495 -2.27552999E-11 KINETIC ENERGY : 0.20204372 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.23387 230.63232 -1215.86619 279.32482 DYNA PROP> 22.35546 -982.60876 238.51071 2.62511 92.81037 DYNA INTERN> 92.83965 131.20291 0.00000 40.95115 28.52740 DYNA EXTERN> -177.14944 -1181.00152 0.00000 -151.23634 0.00000 DYNA PRESS> 0.00000 -61.87358 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 -986.19028 245.07773 -1231.26801 296.82003 DYNA PROP> 21.02080 -983.50475 251.92265 2.68554 28.80184 DYNA INTERN> 80.12895 118.21616 0.00000 37.44847 31.83537 DYNA EXTERN> -170.70652 -1178.90421 0.00000 -149.28622 0.00000 DYNA PRESS> 0.00000 -19.20123 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 -986.11153 254.76219 -1240.87372 308.54914 DYNA PROP> 20.51978 -983.48790 261.32503 2.62363 16.47343 DYNA INTERN> 80.82472 101.33676 0.00000 36.62935 39.53470 DYNA EXTERN> -174.87376 -1172.59163 0.00000 -151.73387 0.00000 DYNA PRESS> 0.00000 -10.98229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.69509 246.20407 -1234.89916 298.18418 AVER PROP> 21.07187 -986.35670 253.21737 2.33838 247.10931 AVER INTERN> 81.55057 112.17093 0.00000 40.66578 34.79686 AVER EXTERN> -173.79342 -1179.34694 0.00000 -150.94294 0.00000 AVER PRESS> 0.00000 -164.73954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 500.00000 6.51724 9.13926 9.66002 11.06880 FLUC PROP> 0.62391 6.54149 8.98159 0.39043 307.92128 FLUC INTERN> 6.26819 7.21660 0.00000 4.09806 3.81904 FLUC EXTERN> 7.21992 6.80998 0.00000 1.69473 0.00000 FLUC PRESS> 0.00000 205.28085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52682096E-02 1.52682096E-02 E AT STEP 0 : -993.99844 -993.99844 CORR. COEFFICIENT : 0.67378433 0.67378433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.11153 254.76219 -1240.87372 308.54914 DYNA PROP> 20.51978 -984.30860 261.32503 1.80292 16.47343 DYNA INTERN> 80.82472 101.33676 0.00000 36.62935 39.53470 DYNA EXTERN> -174.87376 -1172.59163 0.00000 -151.73387 0.00000 DYNA PRESS> 0.00000 -10.98229 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 -985.62454 242.13324 -1227.75778 293.25388 DYNA PROP> 21.23871 -983.61476 249.28432 2.00979 236.93276 DYNA INTERN> 80.62765 103.08314 0.00000 44.23802 37.88368 DYNA EXTERN> -177.13466 -1161.61285 0.00000 -154.84276 0.00000 DYNA PRESS> 0.00000 -157.95517 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 -985.64666 243.68804 -1229.33470 295.13694 DYNA PROP> 21.54514 -983.53787 250.82821 2.10880 893.98753 DYNA INTERN> 98.61614 90.45273 0.00000 49.84030 39.68034 DYNA EXTERN> -178.64153 -1173.98369 0.00000 -155.29898 0.00000 DYNA PRESS> 0.00000 -595.99169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.64666 243.68804 -1229.33470 295.13694 DYNA PROP> 21.54514 -983.74823 250.82821 1.89843 893.98753 DYNA INTERN> 98.61614 90.45273 0.00000 49.84030 39.68034 DYNA EXTERN> -178.64153 -1173.98369 0.00000 -155.29898 0.00000 DYNA PRESS> 0.00000 -595.99169 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 -985.77425 247.89952 -1233.67377 300.23757 DYNA PROP> 20.69128 -983.56509 255.03531 2.20916 -170.85577 DYNA INTERN> 75.20009 117.82778 0.00000 46.35419 30.98307 DYNA EXTERN> -174.98013 -1173.64661 0.00000 -155.41215 0.00000 DYNA PRESS> 0.00000 113.90384 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 -985.80933 252.28343 -1238.09276 305.54704 DYNA PROP> 20.91317 -983.39443 259.20581 2.41490 -63.13952 DYNA INTERN> 73.55956 116.19114 0.00000 40.37692 34.54172 DYNA EXTERN> -152.88428 -1197.37073 0.00000 -152.50707 0.00000 DYNA PRESS> 0.00000 42.09301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.80933 252.28343 -1238.09276 305.54704 DYNA PROP> 20.91317 -983.04697 259.20581 2.76236 -63.13952 DYNA INTERN> 73.55956 116.19114 0.00000 40.37692 34.54172 DYNA EXTERN> -152.88428 -1197.37073 0.00000 -152.50707 0.00000 DYNA PRESS> 0.00000 42.09301 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 -986.03026 252.62724 -1238.65750 305.96344 DYNA PROP> 20.37162 -983.48789 259.38421 2.54237 417.78663 DYNA INTERN> 77.44801 104.74996 0.00000 38.60301 37.36218 DYNA EXTERN> -166.65444 -1179.13396 0.00000 -151.03227 0.00000 DYNA PRESS> 0.00000 -278.52442 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 -985.75790 250.00468 -1235.76258 302.78719 DYNA PROP> 20.54739 -983.52915 257.12235 2.22875 560.02150 DYNA INTERN> 76.35305 117.38913 0.00000 37.88792 32.97343 DYNA EXTERN> -175.74708 -1170.10878 0.00000 -154.51024 0.00000 DYNA PRESS> 0.00000 -373.34767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97921 OLD TEMPERATURE - 302.7872 NEW TEMPERATURE - 290.3270 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8694923 VELOCITY : 6.66418128E-16 -5.69384720E-15 -1.54280282E-02 ANGULAR MOMENTUM : -27.287508 -277.83424 -2.57750365E-10 KINETIC ENERGY : 0.41858500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63930 239.12327 -1235.76258 289.60844 DYNA PROP> 20.54739 -994.26834 246.23879 2.37096 558.83053 DYNA INTERN> 76.35305 117.38913 0.00000 37.88792 32.97343 DYNA EXTERN> -175.74708 -1170.10878 0.00000 -154.51024 0.00000 DYNA PRESS> 0.00000 -372.55369 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 -996.75486 250.22822 -1246.98308 303.05792 DYNA PROP> 20.55509 -994.39472 256.91078 2.36014 -60.01304 DYNA INTERN> 70.78909 111.46467 0.00000 35.32398 32.31382 DYNA EXTERN> -167.49449 -1175.50981 0.00000 -153.87033 0.00000 DYNA PRESS> 0.00000 40.00869 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 -996.61046 235.02183 -1231.63229 284.64107 DYNA PROP> 21.18732 -994.45489 242.00325 2.15557 306.12504 DYNA INTERN> 85.24560 117.66569 0.00000 33.53502 37.97617 DYNA EXTERN> -171.07123 -1180.20409 0.00000 -154.77945 0.00000 DYNA PRESS> 0.00000 -204.08336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61046 235.02183 -1231.63229 284.64107 DYNA PROP> 21.18732 -993.22444 242.00325 3.38602 306.12504 DYNA INTERN> 85.24560 117.66569 0.00000 33.53502 37.97617 DYNA EXTERN> -171.07123 -1180.20409 0.00000 -154.77945 0.00000 DYNA PRESS> 0.00000 -204.08336 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 -996.67949 247.03205 -1243.71154 299.18696 DYNA PROP> 20.66314 -994.58300 254.02188 2.09649 137.65792 DYNA INTERN> 80.11389 111.40448 0.00000 40.76095 40.45396 DYNA EXTERN> -180.17244 -1178.89417 0.00000 -157.37821 0.00000 DYNA PRESS> 0.00000 -91.77195 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 -997.19818 245.74910 -1242.94728 297.63315 DYNA PROP> 20.58012 -994.66224 252.33666 2.53594 115.47128 DYNA INTERN> 77.43875 109.85772 0.00000 29.38611 35.54221 DYNA EXTERN> -164.50362 -1172.59629 0.00000 -158.07216 0.00000 DYNA PRESS> 0.00000 -76.98085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.20819 246.00410 -1236.21229 297.94198 AVER PROP> 20.84672 -987.90462 252.91347 2.30357 253.07884 AVER INTERN> 79.31289 112.46479 0.00000 38.93753 35.84212 AVER EXTERN> -170.76266 -1177.46623 0.00000 -154.54073 0.00000 AVER PRESS> 0.00000 -168.71922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 502.00000 5.39088 9.30457 8.63727 11.26900 FLUC PROP> 0.54111 5.39297 9.15248 0.35199 280.79728 FLUC INTERN> 6.22892 7.16829 0.00000 5.47043 3.77681 FLUC EXTERN> 7.47959 6.32534 0.00000 1.74859 0.00000 FLUC PRESS> 0.00000 187.19819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.58340481E-02 -1.58340481E-02 E AT STEP 0 : -979.97968 -979.97968 CORR. COEFFICIENT : -0.84756563 -0.84756563 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.19818 245.74910 -1242.94728 297.63315 DYNA PROP> 20.58012 -994.21339 252.33666 2.98480 115.47128 DYNA INTERN> 77.43875 109.85772 0.00000 29.38611 35.54221 DYNA EXTERN> -164.50362 -1172.59629 0.00000 -158.07216 0.00000 DYNA PRESS> 0.00000 -76.98085 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 -997.05111 243.28073 -1240.33184 294.64364 DYNA PROP> 21.07215 -994.65642 249.94305 2.39470 495.67789 DYNA INTERN> 82.20675 121.22574 0.00000 29.09664 38.35140 DYNA EXTERN> -172.93782 -1179.71882 0.00000 -158.55573 0.00000 DYNA PRESS> 0.00000 -330.45193 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 -996.81707 243.04855 -1239.86563 294.36244 DYNA PROP> 20.74463 -994.56407 249.85190 2.25300 424.87558 DYNA INTERN> 73.11660 109.68207 0.00000 38.72718 41.26001 DYNA EXTERN> -173.26888 -1174.49832 0.00000 -154.88428 0.00000 DYNA PRESS> 0.00000 -283.25039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.81707 243.04855 -1239.86563 294.36244 DYNA PROP> 20.74463 -992.46435 249.85190 4.35272 424.87558 DYNA INTERN> 73.11660 109.68207 0.00000 38.72718 41.26001 DYNA EXTERN> -173.26888 -1174.49832 0.00000 -154.88428 0.00000 DYNA PRESS> 0.00000 -283.25039 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 -997.26382 249.39829 -1246.66212 302.05278 DYNA PROP> 20.75772 -994.62667 255.92767 2.63716 198.78247 DYNA INTERN> 76.23822 114.21802 0.00000 39.10280 32.75162 DYNA EXTERN> -185.23525 -1172.49499 0.00000 -151.24253 0.00000 DYNA PRESS> 0.00000 -132.52165 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 -996.62334 242.00346 -1238.62680 293.09670 DYNA PROP> 21.21365 -994.56860 249.08351 2.05475 435.84561 DYNA INTERN> 85.07340 112.09674 0.00000 39.58692 37.56133 DYNA EXTERN> -181.61508 -1182.77281 0.00000 -148.55730 0.00000 DYNA PRESS> 0.00000 -290.56374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.62334 242.00346 -1238.62680 293.09670 DYNA PROP> 21.21365 -995.28161 249.08351 1.34173 435.84561 DYNA INTERN> 85.07340 112.09674 0.00000 39.58692 37.56133 DYNA EXTERN> -181.61508 -1182.77281 0.00000 -148.55730 0.00000 DYNA PRESS> 0.00000 -290.56374 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 -996.57919 240.57954 -1237.15873 291.37216 DYNA PROP> 21.35160 -994.69215 247.80605 1.88704 836.81873 DYNA INTERN> 84.59250 108.90260 0.00000 35.34752 38.48813 DYNA EXTERN> -162.14144 -1193.41086 0.00000 -148.93718 0.00000 DYNA PRESS> 0.00000 -557.87915 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 -996.56402 234.55787 -1231.12189 284.07916 DYNA PROP> 21.28739 -994.67672 241.71525 1.88729 837.46720 DYNA INTERN> 88.99674 110.37946 0.00000 37.39064 40.66761 DYNA EXTERN> -171.41330 -1190.55806 0.00000 -146.58499 0.00000 DYNA PRESS> 0.00000 -558.31147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56402 234.55787 -1231.12189 284.07916 DYNA PROP> 21.28739 -995.10137 241.71525 1.46265 837.46720 DYNA INTERN> 88.99674 110.37946 0.00000 37.39064 40.66761 DYNA EXTERN> -171.41330 -1190.55806 0.00000 -146.58499 0.00000 DYNA PRESS> 0.00000 -558.31147 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 -996.81477 233.90461 -1230.71938 283.28798 DYNA PROP> 20.63421 -994.56692 240.75933 2.24785 -103.36726 DYNA INTERN> 74.93708 124.19771 0.00000 37.86600 40.01393 DYNA EXTERN> -171.59436 -1191.06056 0.00000 -145.07919 0.00000 DYNA PRESS> 0.00000 68.91151 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 -996.87961 237.27895 -1234.15856 287.37473 DYNA PROP> 20.25991 -994.53032 243.82538 2.34929 325.68335 DYNA INTERN> 82.95684 115.67743 0.00000 37.60574 28.93256 DYNA EXTERN> -169.54272 -1179.37778 0.00000 -150.41063 0.00000 DYNA PRESS> 0.00000 -217.12223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.87961 237.27895 -1234.15856 287.37473 DYNA PROP> 20.25991 -994.80485 243.82538 2.07477 325.68335 DYNA INTERN> 82.95684 115.67743 0.00000 37.60574 28.93256 DYNA EXTERN> -169.54272 -1179.37778 0.00000 -150.41063 0.00000 DYNA PRESS> 0.00000 -217.12223 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 -996.72982 251.73953 -1248.46935 304.88831 DYNA PROP> 20.52105 -994.56758 258.50673 2.16223 84.28495 DYNA INTERN> 71.47887 117.76050 0.00000 36.04804 34.26966 DYNA EXTERN> -170.16817 -1185.28532 0.00000 -152.57292 0.00000 DYNA PRESS> 0.00000 -56.18997 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 -997.39817 258.91749 -1256.31567 313.58173 DYNA PROP> 20.14027 -994.53993 265.15173 2.85824 10.36411 DYNA INTERN> 73.04989 118.37781 0.00000 26.20456 36.15014 DYNA EXTERN> -168.74908 -1187.18540 0.00000 -154.16359 0.00000 DYNA PRESS> 0.00000 -6.90940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.86997 242.82485 -1239.69483 294.09152 AVER PROP> 20.86356 -994.60600 249.61543 2.26397 246.36950 AVER INTERN> 79.27356 113.24908 0.00000 37.55380 34.46234 AVER EXTERN> -170.42344 -1182.82304 0.00000 -150.98712 0.00000 AVER PRESS> 0.00000 -164.24634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 504.00000 0.33838 8.24422 8.45391 9.98479 FLUC PROP> 0.57819 0.06042 8.05602 0.36545 306.06508 FLUC INTERN> 5.60678 6.58181 0.00000 4.83697 4.03046 FLUC EXTERN> 6.86056 6.12798 0.00000 4.21150 0.00000 FLUC PRESS> 0.00000 204.04339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.80894937E-05 3.80894937E-05 E AT STEP 0 : -994.62506 -994.62506 CORR. COEFFICIENT : 0.18197986 0.18197986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.39817 258.91749 -1256.31567 313.58173 DYNA PROP> 20.14027 -993.74168 265.15173 3.65650 10.36411 DYNA INTERN> 73.04989 118.37781 0.00000 26.20456 36.15014 DYNA EXTERN> -168.74908 -1187.18540 0.00000 -154.16359 0.00000 DYNA PRESS> 0.00000 -6.90940 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 -996.58843 226.61367 -1223.20210 274.45773 DYNA PROP> 21.96894 -994.72306 233.96098 1.86537 728.39983 DYNA INTERN> 78.43713 131.95042 0.00000 33.46680 33.85255 DYNA EXTERN> -166.77044 -1175.43266 0.00000 -158.70590 0.00000 DYNA PRESS> 0.00000 -485.59988 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 -997.03084 228.55222 -1225.58306 276.80555 DYNA PROP> 20.99629 -994.76740 235.49333 2.26344 748.97775 DYNA INTERN> 86.60903 112.96504 0.00000 44.64902 30.80656 DYNA EXTERN> -172.93370 -1166.33115 0.00000 -161.34786 0.00000 DYNA PRESS> 0.00000 -499.31850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.03084 228.55222 -1225.58306 276.80555 DYNA PROP> 20.99629 -995.96328 235.49333 1.06756 748.97775 DYNA INTERN> 86.60903 112.96504 0.00000 44.64902 30.80656 DYNA EXTERN> -172.93370 -1166.33115 0.00000 -161.34786 0.00000 DYNA PRESS> 0.00000 -499.31850 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 -996.73611 232.48730 -1229.22341 281.57143 DYNA PROP> 21.99749 -994.74632 239.82372 1.98979 121.38787 DYNA INTERN> 87.35419 112.99653 0.00000 39.43017 31.60567 DYNA EXTERN> -172.39085 -1170.11305 0.00000 -158.10606 0.00000 DYNA PRESS> 0.00000 -80.92525 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 -997.57095 262.49008 -1260.06104 317.90859 DYNA PROP> 20.99194 -994.67791 269.14888 2.89304 430.63469 DYNA INTERN> 82.91832 102.76889 0.00000 32.22647 31.83668 DYNA EXTERN> -163.39045 -1190.28236 0.00000 -156.13859 0.00000 DYNA PRESS> 0.00000 -287.08980 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> 252400 504.80000 -997.57095 262.49008 -1260.06104 317.90859 DYNA PROP> 20.99194 -995.08716 269.14888 2.48379 430.63469 DYNA INTERN> 82.91832 102.76889 0.00000 32.22647 31.83668 DYNA EXTERN> -163.39045 -1190.28236 0.00000 -156.13859 0.00000 DYNA PRESS> 0.00000 -287.08980 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 -996.88207 225.36379 -1222.24587 272.94397 DYNA PROP> 21.56069 -994.72143 232.58288 2.16064 252.53297 DYNA INTERN> 90.69457 115.96930 0.00000 28.94599 33.27829 DYNA EXTERN> -155.18241 -1182.15033 0.00000 -153.80128 0.00000 DYNA PRESS> 0.00000 -168.35531 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 -996.59076 227.64736 -1224.23813 275.70966 DYNA PROP> 22.07856 -994.80116 235.35457 1.78960 218.12239 DYNA INTERN> 85.80384 117.19682 0.00000 44.02406 37.14275 DYNA EXTERN> -164.83088 -1188.54532 0.00000 -155.02940 0.00000 DYNA PRESS> 0.00000 -145.41493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.59076 227.64736 -1224.23813 275.70966 DYNA PROP> 22.07856 -995.06661 235.35457 1.52416 218.12239 DYNA INTERN> 85.80384 117.19682 0.00000 44.02406 37.14275 DYNA EXTERN> -164.83088 -1188.54532 0.00000 -155.02940 0.00000 DYNA PRESS> 0.00000 -145.41493 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 -996.81591 233.86143 -1230.67734 283.23568 DYNA PROP> 21.16510 -994.72569 241.17692 2.09022 385.73169 DYNA INTERN> 75.16504 113.84909 0.00000 40.49024 40.42955 DYNA EXTERN> -169.41161 -1174.93130 0.00000 -156.26836 0.00000 DYNA PRESS> 0.00000 -257.15446 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 -996.85024 242.67911 -1239.52935 293.91501 DYNA PROP> 21.42186 -994.64886 250.03828 2.20138 53.33827 DYNA INTERN> 79.28157 120.45796 0.00000 33.47284 37.52842 DYNA EXTERN> -168.48854 -1190.95170 0.00000 -150.82989 0.00000 DYNA PRESS> 0.00000 -35.55885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.85024 242.67911 -1239.52935 293.91501 DYNA PROP> 21.42186 -994.87817 250.03828 1.97207 53.33827 DYNA INTERN> 79.28157 120.45796 0.00000 33.47284 37.52842 DYNA EXTERN> -168.48854 -1190.95170 0.00000 -150.82989 0.00000 DYNA PRESS> 0.00000 -35.55885 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 -996.42150 235.82176 -1232.24326 285.60989 DYNA PROP> 22.19859 -994.66975 243.51344 1.75175 454.43603 DYNA INTERN> 87.90324 118.44663 0.00000 34.47637 33.92683 DYNA EXTERN> -174.81017 -1183.90570 0.00000 -148.28047 0.00000 DYNA PRESS> 0.00000 -302.95735 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 -997.60192 248.76020 -1246.36212 301.27997 DYNA PROP> 20.05709 -994.38244 254.97549 3.21948 435.09555 DYNA INTERN> 72.09774 111.53863 0.00000 36.79170 38.37573 DYNA EXTERN> -165.10646 -1191.11972 0.00000 -148.93974 0.00000 DYNA PRESS> 0.00000 -290.06370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.01780 241.03592 -1238.05372 291.92489 AVER PROP> 21.17424 -994.66657 248.09071 2.35123 251.54396 AVER INTERN> 79.93432 115.18259 0.00000 35.44811 34.57259 AVER EXTERN> -166.45896 -1181.91073 0.00000 -154.82163 0.00000 AVER PRESS> 0.00000 -167.69597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 506.00000 0.36045 8.51199 8.72749 10.30909 FLUC PROP> 0.59978 0.07932 8.31036 0.38386 242.94857 FLUC INTERN> 5.67533 7.66230 0.00000 4.55368 3.72019 FLUC EXTERN> 7.32621 7.69176 0.00000 3.80573 0.00000 FLUC PRESS> 0.00000 161.96571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.32142883E-05 8.32142883E-05 E AT STEP 0 : -994.70822 -994.70822 CORR. COEFFICIENT : 0.30284862 0.30284862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60192 248.76020 -1246.36212 301.27997 DYNA PROP> 20.05709 -995.26436 254.97549 2.33756 435.09555 DYNA INTERN> 72.09774 111.53863 0.00000 36.79170 38.37573 DYNA EXTERN> -165.10646 -1191.11972 0.00000 -148.93974 0.00000 DYNA PRESS> 0.00000 -290.06370 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 -997.02640 239.62649 -1236.65289 290.21789 DYNA PROP> 20.59278 -994.57162 246.44657 2.45478 374.26856 DYNA INTERN> 81.24448 112.00074 0.00000 36.17954 40.45172 DYNA EXTERN> -173.18036 -1183.52690 0.00000 -149.82212 0.00000 DYNA PRESS> 0.00000 -249.51238 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 -996.78313 235.36073 -1232.14386 285.05152 DYNA PROP> 20.93816 -994.42640 242.40174 2.35672 275.84181 DYNA INTERN> 82.54059 115.53348 0.00000 35.12647 34.02680 DYNA EXTERN> -168.97336 -1184.94642 0.00000 -145.45143 0.00000 DYNA PRESS> 0.00000 -183.89454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.78313 235.36073 -1232.14386 285.05152 DYNA PROP> 20.93816 -993.48240 242.40174 3.30073 275.84181 DYNA INTERN> 82.54059 115.53348 0.00000 35.12647 34.02680 DYNA EXTERN> -168.97336 -1184.94642 0.00000 -145.45143 0.00000 DYNA PRESS> 0.00000 -183.89454 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 -996.98341 248.70718 -1245.69059 301.21576 DYNA PROP> 21.32875 -994.35920 255.60997 2.62421 132.56524 DYNA INTERN> 78.88145 110.62904 0.00000 33.72342 30.56467 DYNA EXTERN> -156.83168 -1199.52963 0.00000 -143.12785 0.00000 DYNA PRESS> 0.00000 -88.37683 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 -997.13383 250.32584 -1247.45967 303.17616 DYNA PROP> 20.25621 -994.47097 256.80302 2.66286 95.60972 DYNA INTERN> 81.76913 105.38654 0.00000 39.82354 37.27717 DYNA EXTERN> -174.14071 -1191.68664 0.00000 -145.88870 0.00000 DYNA PRESS> 0.00000 -63.73981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.13383 250.32584 -1247.45967 303.17616 DYNA PROP> 20.25621 -995.68406 256.80302 1.44977 95.60972 DYNA INTERN> 81.76913 105.38654 0.00000 39.82354 37.27717 DYNA EXTERN> -174.14071 -1191.68664 0.00000 -145.88870 0.00000 DYNA PRESS> 0.00000 -63.73981 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 -997.31325 260.87320 -1258.18645 315.95034 DYNA PROP> 20.02623 -994.42547 267.18590 2.88778 5.75709 DYNA INTERN> 74.12025 113.42296 0.00000 32.45565 36.27809 DYNA EXTERN> -168.05377 -1199.64132 0.00000 -146.76832 0.00000 DYNA PRESS> 0.00000 -3.83806 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 -996.99115 234.44112 -1231.43227 283.93775 DYNA PROP> 20.63942 -994.49879 241.07852 2.49236 483.94800 DYNA INTERN> 87.45901 112.41788 0.00000 35.90664 42.66595 DYNA EXTERN> -177.60160 -1182.63222 0.00000 -149.64793 0.00000 DYNA PRESS> 0.00000 -322.63200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99115 234.44112 -1231.43227 283.93775 DYNA PROP> 20.63942 -997.53759 241.07852 -0.54644 483.94800 DYNA INTERN> 87.45901 112.41788 0.00000 35.90664 42.66595 DYNA EXTERN> -177.60160 -1182.63222 0.00000 -149.64793 0.00000 DYNA PRESS> 0.00000 -322.63200 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 -996.88832 239.13432 -1236.02264 289.62182 DYNA PROP> 20.73500 -994.62898 245.96158 2.25933 -143.01525 DYNA INTERN> 73.43176 120.37574 0.00000 35.72443 30.16056 DYNA EXTERN> -164.24772 -1178.93892 0.00000 -152.52848 0.00000 DYNA PRESS> 0.00000 95.34350 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 -996.56179 223.57851 -1220.14030 270.78177 DYNA PROP> 21.31591 -994.46085 230.76609 2.10094 -29.49743 DYNA INTERN> 85.22837 111.23977 0.00000 41.66266 38.16593 DYNA EXTERN> -170.89723 -1174.59810 0.00000 -150.94170 0.00000 DYNA PRESS> 0.00000 19.66495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56179 223.57851 -1220.14030 270.78177 DYNA PROP> 21.31591 -993.77383 230.76609 2.78796 -29.49743 DYNA INTERN> 85.22837 111.23977 0.00000 41.66266 38.16593 DYNA EXTERN> -170.89723 -1174.59810 0.00000 -150.94170 0.00000 DYNA PRESS> 0.00000 19.66495 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 -996.22448 229.60394 -1225.82842 278.07932 DYNA PROP> 21.42999 -994.47533 236.96147 1.74915 292.01023 DYNA INTERN> 80.29717 109.00573 0.00000 45.61748 32.38775 DYNA EXTERN> -161.91637 -1180.50909 0.00000 -150.71109 0.00000 DYNA PRESS> 0.00000 -194.67349 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 -996.63852 232.55930 -1229.19782 281.65863 DYNA PROP> 21.10121 -994.37716 239.69426 2.26135 660.41121 DYNA INTERN> 84.53110 122.26230 0.00000 34.26394 31.56112 DYNA EXTERN> -172.12119 -1178.08686 0.00000 -151.60823 0.00000 DYNA PRESS> 0.00000 -440.27414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.78115 240.88651 -1237.66766 291.74394 AVER PROP> 20.94921 -994.46146 247.84817 2.31969 253.25647 AVER INTERN> 79.21713 113.64617 0.00000 35.19758 35.68312 AVER EXTERN> -169.15939 -1183.71791 0.00000 -148.53436 0.00000 AVER PRESS> 0.00000 -168.83765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 508.00000 0.36918 8.18203 8.42193 9.90947 FLUC PROP> 0.60484 0.08270 7.95084 0.39490 242.56220 FLUC INTERN> 6.26835 7.30813 0.00000 4.15704 4.09965 FLUC EXTERN> 6.47966 7.47366 0.00000 2.98811 0.00000 FLUC PRESS> 0.00000 161.70813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91316677E-05 1.91316677E-05 E AT STEP 0 : -994.47103 -994.47103 CORR. COEFFICIENT : 6.67788225E-02 6.67788225E-02 VELOCITIES HAVE BEEN SCALED - 1.03644 OLD TEMPERATURE - 281.6586 NEW TEMPERATURE - 302.5614 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.3753086 VELOCITY : -8.22151383E-15 -1.02924858E-14 6.52804260E-03 ANGULAR MOMENTUM : 333.16145 443.66685 3.86135396E-10 KINETIC ENERGY : 7.49426021E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.03925 249.15856 -1229.19782 301.76244 DYNA PROP> 21.10121 -977.65593 256.30378 2.38332 663.09277 DYNA INTERN> 84.53110 122.26230 0.00000 34.26394 31.56112 DYNA EXTERN> -172.12119 -1178.08686 0.00000 -151.60823 0.00000 DYNA PRESS> 0.00000 -442.06185 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 -980.36243 260.43813 -1240.80056 315.42341 DYNA PROP> 20.01381 -977.49388 266.96206 2.86856 252.62750 DYNA INTERN> 76.46010 112.56564 0.00000 39.36327 33.41764 DYNA EXTERN> -166.33432 -1185.72384 0.00000 -150.54905 0.00000 DYNA PRESS> 0.00000 -168.41833 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 -980.07815 257.66972 -1237.74787 312.07052 DYNA PROP> 20.51662 -977.52171 264.42694 2.55643 -54.55542 DYNA INTERN> 68.72098 114.92978 0.00000 39.98823 36.79380 DYNA EXTERN> -157.92402 -1193.12983 0.00000 -147.12681 0.00000 DYNA PRESS> 0.00000 36.37028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98529 OLD TEMPERATURE - 312.0705 NEW TEMPERATURE - 302.9580 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.4111312 VELOCITY : 9.45965255E-15 1.06979175E-14 -8.79559342E-03 ANGULAR MOMENTUM : -49.589922 -41.632221 8.73717179E-11 KINETIC ENERGY : 0.13604829 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.74706 250.00081 -1237.74787 302.78251 DYNA PROP> 20.51662 -985.49730 256.75608 2.24976 -55.51827 DYNA INTERN> 68.72098 114.92978 0.00000 39.98823 36.79380 DYNA EXTERN> -157.92402 -1193.12983 0.00000 -147.12681 0.00000 DYNA PRESS> 0.00000 37.01218 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 -986.78158 222.60832 -1209.38990 269.60674 DYNA PROP> 21.50149 -985.41410 230.41236 1.36747 -15.35448 DYNA INTERN> 71.57409 137.25705 0.00000 44.97186 38.58619 DYNA EXTERN> -164.49229 -1184.83263 0.00000 -152.45416 0.00000 DYNA PRESS> 0.00000 10.23632 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 -987.73630 244.59509 -1232.33138 296.23549 DYNA PROP> 20.90384 -985.29606 251.38440 2.44024 353.55004 DYNA INTERN> 89.28659 100.68184 0.00000 42.05867 30.15202 DYNA EXTERN> -166.43689 -1176.38166 0.00000 -151.69195 0.00000 DYNA PRESS> 0.00000 -235.70002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.73630 244.59509 -1232.33138 296.23549 DYNA PROP> 20.90384 -984.59776 251.38440 3.13854 353.55004 DYNA INTERN> 89.28659 100.68184 0.00000 42.05867 30.15202 DYNA EXTERN> -166.43689 -1176.38166 0.00000 -151.69195 0.00000 DYNA PRESS> 0.00000 -235.70002 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 -987.89322 254.34463 -1242.23786 308.04342 DYNA PROP> 19.84606 -985.36470 260.68770 2.52853 550.81942 DYNA INTERN> 67.28066 114.03555 0.00000 40.98828 29.95108 DYNA EXTERN> -169.90916 -1171.16863 0.00000 -153.41563 0.00000 DYNA PRESS> 0.00000 -367.21295 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 -987.95849 256.87202 -1244.83051 311.10441 DYNA PROP> 20.38560 -985.47020 263.33621 2.48829 -98.67905 DYNA INTERN> 84.77908 102.51960 0.00000 37.47490 38.90183 DYNA EXTERN> -159.91414 -1196.88687 0.00000 -151.70491 0.00000 DYNA PRESS> 0.00000 65.78604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.95849 256.87202 -1244.83051 311.10441 DYNA PROP> 20.38560 -986.99728 263.33621 0.96120 -98.67905 DYNA INTERN> 84.77908 102.51960 0.00000 37.47490 38.90183 DYNA EXTERN> -159.91414 -1196.88687 0.00000 -151.70491 0.00000 DYNA PRESS> 0.00000 65.78604 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 -987.71857 245.55460 -1233.27317 297.39758 DYNA PROP> 20.61959 -985.34987 252.18108 2.36870 345.90450 DYNA INTERN> 79.62641 116.38967 0.00000 27.14960 38.07909 DYNA EXTERN> -164.57231 -1177.32907 0.00000 -152.61656 0.00000 DYNA PRESS> 0.00000 -230.60300 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 -987.97470 241.97074 -1229.94544 293.05708 DYNA PROP> 20.51001 -985.46721 248.57960 2.50749 237.00333 DYNA INTERN> 77.12221 112.29864 0.00000 32.36520 35.65229 DYNA EXTERN> -165.15365 -1169.17838 0.00000 -153.05175 0.00000 DYNA PRESS> 0.00000 -158.00222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.97470 241.97074 -1229.94544 293.05708 DYNA PROP> 20.51001 -985.60054 248.57960 2.37416 237.00333 DYNA INTERN> 77.12221 112.29864 0.00000 32.36520 35.65229 DYNA EXTERN> -165.15365 -1169.17838 0.00000 -153.05175 0.00000 DYNA PRESS> 0.00000 -158.00222 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 -988.03959 257.50481 -1245.54440 311.87079 DYNA PROP> 20.32298 -985.43850 263.98651 2.60109 406.91117 DYNA INTERN> 74.28199 112.67589 0.00000 35.66132 33.29306 DYNA EXTERN> -171.73687 -1177.75873 0.00000 -151.96104 0.00000 DYNA PRESS> 0.00000 -271.27411 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 -987.65267 246.65568 -1234.30835 298.73113 DYNA PROP> 20.83938 -985.41357 253.66058 2.23910 474.87720 DYNA INTERN> 72.60861 124.84261 0.00000 41.53847 32.20766 DYNA EXTERN> -177.40612 -1177.40364 0.00000 -150.69595 0.00000 DYNA PRESS> 0.00000 -316.58480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.12096 246.29042 -1232.41138 298.28875 AVER PROP> 20.86247 -983.82580 253.17535 2.29516 255.87116 AVER INTERN> 78.70834 114.51244 0.00000 37.24616 36.82878 AVER EXTERN> -167.42881 -1180.66224 0.00000 -151.61604 0.00000 AVER PRESS> 0.00000 -170.58078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 510.00000 3.15343 8.82278 8.68563 10.68550 FLUC PROP> 0.67160 3.15743 8.63802 0.40036 253.92847 FLUC INTERN> 6.02032 7.81360 0.00000 4.67138 4.40505 FLUC EXTERN> 7.49881 7.48809 0.00000 1.93538 0.00000 FLUC PRESS> 0.00000 169.28565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.69483199E-03 -7.69483199E-03 E AT STEP 0 : -979.97453 -979.97453 CORR. COEFFICIENT : -0.70351689 -0.70351689 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.65267 246.65568 -1234.30835 298.73113 DYNA PROP> 20.83938 -985.24414 253.66058 2.40852 474.87720 DYNA INTERN> 72.60861 124.84261 0.00000 41.53847 32.20766 DYNA EXTERN> -177.40612 -1177.40364 0.00000 -150.69595 0.00000 DYNA PRESS> 0.00000 -316.58480 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 -987.94207 249.93229 -1237.87435 302.69951 DYNA PROP> 19.89802 -985.35150 256.62378 2.59056 -176.82930 DYNA INTERN> 69.03430 118.50237 0.00000 37.51253 32.97896 DYNA EXTERN> -166.35487 -1179.54943 0.00000 -149.99821 0.00000 DYNA PRESS> 0.00000 117.88620 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 -987.35898 243.76518 -1231.12416 295.23036 DYNA PROP> 21.38140 -985.50024 251.17354 1.85874 532.74651 DYNA INTERN> 83.47580 110.28709 0.00000 40.25856 44.55823 DYNA EXTERN> -176.52702 -1182.94667 0.00000 -150.23014 0.00000 DYNA PRESS> 0.00000 -355.16434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.35898 243.76518 -1231.12416 295.23036 DYNA PROP> 21.38140 -987.16376 251.17354 0.19522 532.74651 DYNA INTERN> 83.47580 110.28709 0.00000 40.25856 44.55823 DYNA EXTERN> -176.52702 -1182.94667 0.00000 -150.23014 0.00000 DYNA PRESS> 0.00000 -355.16434 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 -987.63325 255.00920 -1242.64245 308.84829 DYNA PROP> 20.53275 -985.43650 261.96364 2.19675 185.29430 DYNA INTERN> 78.28245 106.52231 0.00000 36.65830 32.08943 DYNA EXTERN> -166.16892 -1179.85504 0.00000 -150.17098 0.00000 DYNA PRESS> 0.00000 -123.52954 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 -987.84867 244.05066 -1231.89933 295.57612 DYNA PROP> 20.94413 -985.42939 251.05958 2.41928 28.47192 DYNA INTERN> 83.93303 113.59552 0.00000 37.65933 34.92248 DYNA EXTERN> -177.63624 -1171.91705 0.00000 -152.45639 0.00000 DYNA PRESS> 0.00000 -18.98128 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> 255400 510.80000 -987.84867 244.05066 -1231.89933 295.57612 DYNA PROP> 20.94413 -987.41047 251.05958 0.43820 28.47192 DYNA INTERN> 83.93303 113.59552 0.00000 37.65933 34.92248 DYNA EXTERN> -177.63624 -1171.91705 0.00000 -152.45639 0.00000 DYNA PRESS> 0.00000 -18.98128 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 -987.64050 244.84184 -1232.48234 296.53434 DYNA PROP> 21.26751 -985.32153 252.00647 2.31898 601.67870 DYNA INTERN> 84.49081 123.17873 0.00000 33.67550 33.22230 DYNA EXTERN> -177.54853 -1176.28895 0.00000 -153.21220 0.00000 DYNA PRESS> 0.00000 -401.11913 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 -987.19212 243.70827 -1230.90039 295.16145 DYNA PROP> 22.03357 -985.45505 251.26606 1.73707 369.40086 DYNA INTERN> 89.98302 93.46335 0.00000 39.27743 41.52248 DYNA EXTERN> -161.22968 -1180.60715 0.00000 -153.30984 0.00000 DYNA PRESS> 0.00000 -246.26724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.19212 243.70827 -1230.90039 295.16145 DYNA PROP> 22.03357 -986.13100 251.26606 1.06112 369.40086 DYNA INTERN> 89.98302 93.46335 0.00000 39.27743 41.52248 DYNA EXTERN> -161.22968 -1180.60715 0.00000 -153.30984 0.00000 DYNA PRESS> 0.00000 -246.26724 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 -987.64253 228.12639 -1215.76892 276.28982 DYNA PROP> 21.39500 -985.37692 234.95325 2.26561 568.23122 DYNA INTERN> 86.49704 115.06588 0.00000 35.21927 39.63823 DYNA EXTERN> -163.30995 -1174.44775 0.00000 -154.43165 0.00000 DYNA PRESS> 0.00000 -378.82082 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 -987.84211 257.19524 -1245.03735 311.49586 DYNA PROP> 20.78686 -985.25745 263.67208 2.58466 247.35854 DYNA INTERN> 77.35550 101.19981 0.00000 46.55823 32.00479 DYNA EXTERN> -171.64052 -1179.96763 0.00000 -150.54753 0.00000 DYNA PRESS> 0.00000 -164.90570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.84211 257.19524 -1245.03735 311.49586 DYNA PROP> 20.78686 -985.89581 263.67208 1.94630 247.35854 DYNA INTERN> 77.35550 101.19981 0.00000 46.55823 32.00479 DYNA EXTERN> -171.64052 -1179.96763 0.00000 -150.54753 0.00000 DYNA PRESS> 0.00000 -164.90570 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 -987.58128 264.07950 -1251.66078 319.83357 DYNA PROP> 20.39300 -985.15252 270.75182 2.42876 506.58828 DYNA INTERN> 73.32968 120.61898 0.00000 34.13130 34.66676 DYNA EXTERN> -189.65741 -1178.30851 0.00000 -146.44159 0.00000 DYNA PRESS> 0.00000 -337.72552 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 -987.07262 240.12140 -1227.19403 290.81730 DYNA PROP> 21.22801 -985.04923 247.21674 2.02339 -134.80840 DYNA INTERN> 76.97568 122.89322 0.00000 42.55213 39.80294 DYNA EXTERN> -179.44973 -1186.16036 0.00000 -143.80791 0.00000 DYNA PRESS> 0.00000 89.87227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.65153 246.70742 -1234.35895 298.79380 AVER PROP> 20.94326 -985.33871 253.64662 2.31282 251.75840 AVER INTERN> 79.16941 112.85525 0.00000 37.71209 36.38747 AVER EXTERN> -169.93684 -1180.01959 0.00000 -150.52673 0.00000 AVER PRESS> 0.00000 -167.83894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 512.00000 0.36630 8.20814 8.40606 9.94110 FLUC PROP> 0.59148 0.10612 7.97609 0.37728 262.60421 FLUC INTERN> 6.10451 7.45979 0.00000 4.04523 4.07666 FLUC EXTERN> 7.34558 6.65586 0.00000 2.71272 0.00000 FLUC PRESS> 0.00000 175.06947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.42232065E-04 2.42232065E-04 E AT STEP 0 : -985.45994 -985.45994 CORR. COEFFICIENT : 0.65893345 0.65893345 VELOCITIES HAVE BEEN SCALED - 0.98986 OLD TEMPERATURE - 290.8173 NEW TEMPERATURE - 284.9466 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9867058 VELOCITY : 1.97993609E-14 3.32735576E-14 -2.94988459E-04 ANGULAR MOMENTUM : -384.94144 306.70028 -4.22985625E-10 KINETIC ENERGY : 1.53028690E-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> 256000 512.00000 -992.85081 234.34322 -1227.19403 283.81918 DYNA PROP> 21.22801 -990.48511 241.43751 2.36571 -135.33161 DYNA INTERN> 76.97568 122.89322 0.00000 42.55213 39.80294 DYNA EXTERN> -179.44973 -1186.16036 0.00000 -143.80791 0.00000 DYNA PRESS> 0.00000 90.22107 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 -993.87460 247.88059 -1241.75519 300.21465 DYNA PROP> 19.82604 -991.07831 254.24316 2.79629 249.60409 DYNA INTERN> 80.10989 111.84877 0.00000 37.71430 34.75565 DYNA EXTERN> -177.05166 -1183.44751 0.00000 -145.68463 0.00000 DYNA PRESS> 0.00000 -166.40273 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 -993.51730 229.64565 -1223.16296 278.12984 DYNA PROP> 20.73994 -991.14049 236.69692 2.37681 168.37913 DYNA INTERN> 81.57402 124.24738 0.00000 43.23745 31.67699 DYNA EXTERN> -165.46634 -1188.96755 0.00000 -149.46491 0.00000 DYNA PRESS> 0.00000 -112.25276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.51730 229.64565 -1223.16296 278.12984 DYNA PROP> 20.73994 -990.29746 236.69692 3.21985 168.37913 DYNA INTERN> 81.57402 124.24738 0.00000 43.23745 31.67699 DYNA EXTERN> -165.46634 -1188.96755 0.00000 -149.46491 0.00000 DYNA PRESS> 0.00000 -112.25276 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 -993.09314 237.57005 -1230.66318 287.72728 DYNA PROP> 22.16027 -991.27880 245.18916 1.81434 123.16494 DYNA INTERN> 86.23230 112.99510 0.00000 38.41427 36.46415 DYNA EXTERN> -175.06524 -1181.74260 0.00000 -147.96117 0.00000 DYNA PRESS> 0.00000 -82.10996 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 -993.90037 250.36908 -1244.26945 303.22853 DYNA PROP> 20.62286 -991.12980 256.98496 2.77057 76.37660 DYNA INTERN> 72.13217 124.02206 0.00000 40.49820 34.28621 DYNA EXTERN> -185.16604 -1179.74696 0.00000 -150.29509 0.00000 DYNA PRESS> 0.00000 -50.91773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.90037 250.36908 -1244.26945 303.22853 DYNA PROP> 20.62286 -991.17430 256.98496 2.72607 76.37660 DYNA INTERN> 72.13217 124.02206 0.00000 40.49820 34.28621 DYNA EXTERN> -185.16604 -1179.74696 0.00000 -150.29509 0.00000 DYNA PRESS> 0.00000 -50.91773 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 -993.64250 235.63064 -1229.27315 285.37842 DYNA PROP> 20.83426 -991.10380 242.68091 2.53870 299.30457 DYNA INTERN> 79.03800 117.95845 0.00000 37.23260 36.76459 DYNA EXTERN> -173.61847 -1176.72659 0.00000 -149.92172 0.00000 DYNA PRESS> 0.00000 -199.53638 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 -993.60856 241.35118 -1234.95974 292.30671 DYNA PROP> 21.30895 -991.14670 248.41373 2.46186 627.02303 DYNA INTERN> 84.13835 116.03316 0.00000 36.44702 37.08710 DYNA EXTERN> -175.27656 -1180.36982 0.00000 -153.01900 0.00000 DYNA PRESS> 0.00000 -418.01535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.60856 241.35118 -1234.95974 292.30671 DYNA PROP> 21.30895 -988.96724 248.41373 4.64132 627.02303 DYNA INTERN> 84.13835 116.03316 0.00000 36.44702 37.08710 DYNA EXTERN> -175.27656 -1180.36982 0.00000 -153.01900 0.00000 DYNA PRESS> 0.00000 -418.01535 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 -993.54073 239.96069 -1233.50143 290.62265 DYNA PROP> 21.67801 -991.27044 247.26994 2.27030 270.75417 DYNA INTERN> 84.19966 119.17629 0.00000 37.71294 32.81996 DYNA EXTERN> -162.23735 -1192.74266 0.00000 -152.43026 0.00000 DYNA PRESS> 0.00000 -180.50278 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 -993.96113 234.65518 -1228.61630 284.19701 DYNA PROP> 21.18909 -991.27221 241.55574 2.68891 41.03570 DYNA INTERN> 81.96835 114.71276 0.00000 38.86978 34.99590 DYNA EXTERN> -172.46729 -1173.24427 0.00000 -153.45153 0.00000 DYNA PRESS> 0.00000 -27.35713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.96113 234.65518 -1228.61630 284.19701 DYNA PROP> 21.18909 -991.63275 241.55574 2.32838 41.03570 DYNA INTERN> 81.96835 114.71276 0.00000 38.86978 34.99590 DYNA EXTERN> -172.46729 -1173.24427 0.00000 -153.45153 0.00000 DYNA PRESS> 0.00000 -27.35713 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 -993.72429 237.98264 -1231.70693 288.22698 DYNA PROP> 21.52993 -991.27167 245.05274 2.45262 22.64937 DYNA INTERN> 84.89025 116.36515 0.00000 31.67883 35.30802 DYNA EXTERN> -162.54819 -1182.88845 0.00000 -154.51254 0.00000 DYNA PRESS> 0.00000 -15.09958 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 -993.37642 241.09331 -1234.46973 291.99440 DYNA PROP> 21.80165 -991.28045 248.49612 2.09597 293.05394 DYNA INTERN> 79.48917 118.66719 0.00000 37.29951 39.18652 DYNA EXTERN> -171.53847 -1185.37005 0.00000 -152.20360 0.00000 DYNA PRESS> 0.00000 -195.36929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.52869 242.99262 -1236.52132 294.29470 AVER PROP> 21.24594 -991.16967 250.06961 2.35902 249.31161 AVER INTERN> 80.02094 115.73277 0.00000 38.33509 34.61290 AVER EXTERN> -174.27968 -1180.67728 0.00000 -150.26605 0.00000 AVER PRESS> 0.00000 -166.20774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 514.00000 0.38839 8.18346 8.42522 9.91121 FLUC PROP> 0.68348 0.10404 7.93748 0.40315 258.36634 FLUC INTERN> 6.64764 6.69576 0.00000 3.61264 4.38728 FLUC EXTERN> 7.18886 5.87670 0.00000 3.10292 0.00000 FLUC PRESS> 0.00000 172.24423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.60846047E-04 -2.60846047E-04 E AT STEP 0 : -991.03912 -991.03912 CORR. COEFFICIENT : -0.72375796 -0.72375796 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.37642 241.09331 -1234.46973 291.99440 DYNA PROP> 21.80165 -991.03975 248.49612 2.33667 293.05394 DYNA INTERN> 79.48917 118.66719 0.00000 37.29951 39.18652 DYNA EXTERN> -171.53847 -1185.37005 0.00000 -152.20360 0.00000 DYNA PRESS> 0.00000 -195.36929 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 -993.48798 247.98194 -1241.46992 300.33740 DYNA PROP> 21.89056 -991.38994 255.43711 2.09804 190.24805 DYNA INTERN> 83.52574 109.04705 0.00000 42.87964 32.53012 DYNA EXTERN> -168.82665 -1189.00584 0.00000 -151.61998 0.00000 DYNA PRESS> 0.00000 -126.83203 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 -993.08554 230.17030 -1223.25584 278.76525 DYNA PROP> 22.81484 -991.26886 238.15605 1.81668 319.25783 DYNA INTERN> 95.11913 117.81963 0.00000 43.80087 31.92225 DYNA EXTERN> -179.83132 -1180.43398 0.00000 -151.65241 0.00000 DYNA PRESS> 0.00000 -212.83855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.08554 230.17030 -1223.25584 278.76525 DYNA PROP> 22.81484 -990.50510 238.15605 2.58044 319.25783 DYNA INTERN> 95.11913 117.81963 0.00000 43.80087 31.92225 DYNA EXTERN> -179.83132 -1180.43398 0.00000 -151.65241 0.00000 DYNA PRESS> 0.00000 -212.83855 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 -993.94928 252.82458 -1246.77386 306.20244 DYNA PROP> 20.86991 -991.12305 260.03295 2.82623 304.51938 DYNA INTERN> 76.12436 114.06016 0.00000 32.82903 30.95514 DYNA EXTERN> -171.90918 -1178.27295 0.00000 -150.56042 0.00000 DYNA PRESS> 0.00000 -203.01292 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 -993.52807 238.82438 -1232.35245 289.24643 DYNA PROP> 22.11736 -991.11452 246.40696 2.41355 255.78225 DYNA INTERN> 90.02980 112.56309 0.00000 39.09027 26.99811 DYNA EXTERN> -180.96206 -1169.21215 0.00000 -150.85950 0.00000 DYNA PRESS> 0.00000 -170.52150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.52807 238.82438 -1232.35245 289.24643 DYNA PROP> 22.11736 -989.72413 246.40696 3.80394 255.78225 DYNA INTERN> 90.02980 112.56309 0.00000 39.09027 26.99811 DYNA EXTERN> -180.96206 -1169.21215 0.00000 -150.85950 0.00000 DYNA PRESS> 0.00000 -170.52150 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 -994.29573 255.76411 -1250.05985 309.76259 DYNA PROP> 20.59133 -991.08867 262.45215 3.20706 -429.80921 DYNA INTERN> 74.03033 115.68636 0.00000 39.86184 29.49899 DYNA EXTERN> -166.90615 -1190.70336 0.00000 -151.52786 0.00000 DYNA PRESS> 0.00000 286.53948 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 -993.17541 231.29511 -1224.47052 280.12754 DYNA PROP> 22.64044 -991.19637 239.17186 1.97904 -2.61912 DYNA INTERN> 86.84702 114.65902 0.00000 43.58641 31.71189 DYNA EXTERN> -161.28924 -1190.33432 0.00000 -149.65131 0.00000 DYNA PRESS> 0.00000 1.74608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17541 231.29511 -1224.47052 280.12754 DYNA PROP> 22.64044 -989.14422 239.17186 4.03119 -2.61912 DYNA INTERN> 86.84702 114.65902 0.00000 43.58641 31.71189 DYNA EXTERN> -161.28924 -1190.33432 0.00000 -149.65131 0.00000 DYNA PRESS> 0.00000 1.74608 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 -994.47079 256.40288 -1250.87367 310.53622 DYNA PROP> 20.73598 -991.10832 262.88938 3.36247 274.82505 DYNA INTERN> 82.05458 101.60772 0.00000 34.13539 32.66540 DYNA EXTERN> -176.68263 -1173.83835 0.00000 -150.81579 0.00000 DYNA PRESS> 0.00000 -183.21670 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 -993.26587 228.94371 -1222.20958 277.27970 DYNA PROP> 22.41612 -991.16956 236.77483 2.09631 199.94012 DYNA INTERN> 94.66747 108.90593 0.00000 43.94426 27.24484 DYNA EXTERN> -163.74669 -1183.95111 0.00000 -149.27428 0.00000 DYNA PRESS> 0.00000 -133.29341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26587 228.94371 -1222.20958 277.27970 DYNA PROP> 22.41612 -989.95477 236.77483 3.31110 199.94012 DYNA INTERN> 94.66747 108.90593 0.00000 43.94426 27.24484 DYNA EXTERN> -163.74669 -1183.95111 0.00000 -149.27428 0.00000 DYNA PRESS> 0.00000 -133.29341 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 -994.21592 249.50491 -1243.72084 302.18191 DYNA PROP> 21.22701 -991.20945 256.36246 3.00647 236.64945 DYNA INTERN> 83.00605 108.88024 0.00000 40.92130 23.50516 DYNA EXTERN> -170.06293 -1179.97457 0.00000 -149.99609 0.00000 DYNA PRESS> 0.00000 -157.76630 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 -993.66113 237.90665 -1231.56779 288.13496 DYNA PROP> 21.90858 -991.19969 245.27256 2.46144 -471.20463 DYNA INTERN> 77.42953 113.90480 0.00000 44.99809 36.61421 DYNA EXTERN> -170.58962 -1182.08489 0.00000 -151.83991 0.00000 DYNA PRESS> 0.00000 314.13642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.67314 242.59951 -1236.27264 293.81859 AVER PROP> 21.78333 -991.21254 249.97910 2.46060 238.81220 AVER INTERN> 82.46155 112.25467 0.00000 40.23853 33.38627 AVER EXTERN> -173.09814 -1180.60115 0.00000 -150.91436 0.00000 AVER PRESS> 0.00000 -159.20813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 516.00000 0.42485 8.48338 8.75584 10.27444 FLUC PROP> 0.69434 0.07621 8.21464 0.46383 232.16850 FLUC INTERN> 6.12259 6.92623 0.00000 4.45303 4.42133 FLUC EXTERN> 6.59152 7.25034 0.00000 1.02550 0.00000 FLUC PRESS> 0.00000 154.77900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.49811436E-05 3.49811436E-05 E AT STEP 0 : -991.23005 -991.23005 CORR. COEFFICIENT : 0.13250526 0.13250526 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.66113 237.90665 -1231.56779 288.13496 DYNA PROP> 21.90858 -989.45570 245.27256 4.20543 -471.20463 DYNA INTERN> 77.42953 113.90480 0.00000 44.99809 36.61421 DYNA EXTERN> -170.58962 -1182.08489 0.00000 -151.83991 0.00000 DYNA PRESS> 0.00000 314.13642 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 -993.29188 243.69396 -1236.98584 295.14411 DYNA PROP> 22.40747 -991.36915 251.33411 1.92274 61.32909 DYNA INTERN> 81.00338 119.55644 0.00000 34.88871 35.66487 DYNA EXTERN> -175.55734 -1174.85293 0.00000 -157.68896 0.00000 DYNA PRESS> 0.00000 -40.88606 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 -993.26063 230.68245 -1223.94308 279.38553 DYNA PROP> 22.14857 -991.14987 238.19275 2.11076 111.36055 DYNA INTERN> 81.25300 113.69054 0.00000 47.85931 36.46280 DYNA EXTERN> -182.55934 -1168.42371 0.00000 -152.22568 0.00000 DYNA PRESS> 0.00000 -74.24037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26063 230.68245 -1223.94308 279.38553 DYNA PROP> 22.14857 -993.63452 238.19275 -0.37389 111.36055 DYNA INTERN> 81.25300 113.69054 0.00000 47.85931 36.46280 DYNA EXTERN> -182.55934 -1168.42371 0.00000 -152.22568 0.00000 DYNA PRESS> 0.00000 -74.24037 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 -993.14905 233.35241 -1226.50146 282.61919 DYNA PROP> 22.41932 -991.14077 240.91940 2.00828 209.07415 DYNA INTERN> 86.18479 103.89207 0.00000 49.35079 33.28021 DYNA EXTERN> -159.92078 -1186.45598 0.00000 -152.83256 0.00000 DYNA PRESS> 0.00000 -139.38277 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 -993.63899 244.11799 -1237.75698 295.65767 DYNA PROP> 21.06517 -991.05373 251.00755 2.58525 109.34692 DYNA INTERN> 80.56651 108.95278 0.00000 38.97604 29.41846 DYNA EXTERN> -162.81426 -1184.34721 0.00000 -148.50929 0.00000 DYNA PRESS> 0.00000 -72.89795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.63899 244.11799 -1237.75698 295.65767 DYNA PROP> 21.06517 -992.00237 251.00755 1.63661 109.34692 DYNA INTERN> 80.56651 108.95278 0.00000 38.97604 29.41846 DYNA EXTERN> -162.81426 -1184.34721 0.00000 -148.50929 0.00000 DYNA PRESS> 0.00000 -72.89795 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 -993.12248 228.01387 -1221.13636 276.15355 DYNA PROP> 22.29681 -991.12181 235.49270 2.00067 226.32518 DYNA INTERN> 99.19544 110.09464 0.00000 45.80931 29.63826 DYNA EXTERN> -171.48203 -1183.86764 0.00000 -150.52434 0.00000 DYNA PRESS> 0.00000 -150.88345 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 -993.78024 257.17951 -1250.95975 311.47681 DYNA PROP> 21.11068 -991.12537 263.93575 2.65487 -277.20727 DYNA INTERN> 82.34643 119.36024 0.00000 30.26768 32.53061 DYNA EXTERN> -178.03412 -1190.16390 0.00000 -147.26671 0.00000 DYNA PRESS> 0.00000 184.80485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78024 257.17951 -1250.95975 311.47681 DYNA PROP> 21.11068 -992.50454 263.93575 1.27570 -277.20727 DYNA INTERN> 82.34643 119.36024 0.00000 30.26768 32.53061 DYNA EXTERN> -178.03412 -1190.16390 0.00000 -147.26671 0.00000 DYNA PRESS> 0.00000 184.80485 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 -993.80013 250.36009 -1244.16021 303.21764 DYNA PROP> 20.78080 -991.05475 257.16425 2.74537 99.90899 DYNA INTERN> 72.88952 118.03392 0.00000 39.78128 38.95543 DYNA EXTERN> -185.45831 -1175.78505 0.00000 -152.57701 0.00000 DYNA PRESS> 0.00000 -66.60599 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 -992.86489 244.52952 -1237.39441 296.15608 DYNA PROP> 22.46698 -991.20329 252.17592 1.66160 690.85709 DYNA INTERN> 85.80319 96.63415 0.00000 33.92323 40.92138 DYNA EXTERN> -168.77107 -1172.96213 0.00000 -152.94316 0.00000 DYNA PRESS> 0.00000 -460.57140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.86489 244.52952 -1237.39441 296.15608 DYNA PROP> 22.46698 -987.87710 252.17592 4.98779 690.85709 DYNA INTERN> 85.80319 96.63415 0.00000 33.92323 40.92138 DYNA EXTERN> -168.77107 -1172.96213 0.00000 -152.94316 0.00000 DYNA PRESS> 0.00000 -460.57140 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 -993.19534 230.13394 -1223.32928 278.72122 DYNA PROP> 21.66100 -991.11739 237.34541 2.07795 265.90061 DYNA INTERN> 87.78541 98.79045 0.00000 47.22707 46.70234 DYNA EXTERN> -169.65639 -1180.38024 0.00000 -153.79792 0.00000 DYNA PRESS> 0.00000 -177.26707 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 -993.76424 242.19755 -1235.96179 293.33177 DYNA PROP> 21.13325 -991.26626 249.13011 2.49797 247.85351 DYNA INTERN> 72.69272 112.70542 0.00000 42.18234 32.91953 DYNA EXTERN> -159.20919 -1183.29473 0.00000 -153.95787 0.00000 DYNA PRESS> 0.00000 -165.23567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.53457 244.74593 -1238.28051 296.41818 AVER PROP> 21.60640 -991.16199 251.86552 2.37258 258.23801 AVER INTERN> 83.09936 109.63653 0.00000 40.12925 33.32709 AVER EXTERN> -173.83606 -1178.21913 0.00000 -152.41755 0.00000 AVER PRESS> 0.00000 -172.15867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 518.00000 0.41805 8.79847 9.09086 10.65605 FLUC PROP> 0.71496 0.08791 8.53444 0.44614 276.55501 FLUC INTERN> 6.90521 6.49932 0.00000 4.94702 3.69262 FLUC EXTERN> 7.08443 5.69238 0.00000 2.38572 0.00000 FLUC PRESS> 0.00000 184.37001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.83964652E-05 9.83964652E-05 E AT STEP 0 : -991.21124 -991.21124 CORR. COEFFICIENT : 0.32312428 0.32312428 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.76424 242.19755 -1235.96179 293.33177 DYNA PROP> 21.13325 -992.07597 249.13011 1.68827 247.85351 DYNA INTERN> 72.69272 112.70542 0.00000 42.18234 32.91953 DYNA EXTERN> -159.20919 -1183.29473 0.00000 -153.95787 0.00000 DYNA PRESS> 0.00000 -165.23567 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 -993.29173 239.04903 -1232.34076 289.51852 DYNA PROP> 21.38192 -991.06491 246.12434 2.22681 -191.76787 DYNA INTERN> 79.60539 112.23091 0.00000 41.07758 45.49288 DYNA EXTERN> -169.67363 -1190.84785 0.00000 -150.22603 0.00000 DYNA PRESS> 0.00000 127.84524 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 -993.88315 260.54443 -1254.42758 315.55216 DYNA PROP> 20.60685 -990.99098 267.03683 2.89217 -114.60461 DYNA INTERN> 73.92362 100.21161 0.00000 42.54444 28.58551 DYNA EXTERN> -178.37927 -1174.09056 0.00000 -147.22295 0.00000 DYNA PRESS> 0.00000 76.40307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.88315 260.54443 -1254.42758 315.55216 DYNA PROP> 20.60685 -993.64015 267.03683 0.24300 -114.60461 DYNA INTERN> 73.92362 100.21161 0.00000 42.54444 28.58551 DYNA EXTERN> -178.37927 -1174.09056 0.00000 -147.22295 0.00000 DYNA PRESS> 0.00000 76.40307 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 -993.74217 251.74776 -1245.48993 304.89829 DYNA PROP> 21.36651 -991.18153 258.65095 2.56064 -89.03535 DYNA INTERN> 80.24669 109.27022 0.00000 37.63528 31.31929 DYNA EXTERN> -162.37395 -1193.29537 0.00000 -148.29210 0.00000 DYNA PRESS> 0.00000 59.35690 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 -993.80753 249.55797 -1243.36549 302.24617 DYNA PROP> 21.01688 -990.98102 256.25603 2.82651 456.01266 DYNA INTERN> 86.73487 96.07895 0.00000 50.84407 37.49159 DYNA EXTERN> -177.83285 -1188.01981 0.00000 -148.66230 0.00000 DYNA PRESS> 0.00000 -304.00844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80753 249.55797 -1243.36549 302.24617 DYNA PROP> 21.01688 -989.19396 256.25603 4.61357 456.01266 DYNA INTERN> 86.73487 96.07895 0.00000 50.84407 37.49159 DYNA EXTERN> -177.83285 -1188.01981 0.00000 -148.66230 0.00000 DYNA PRESS> 0.00000 -304.00844 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 -993.56747 241.81626 -1235.38374 292.86998 DYNA PROP> 21.36168 -990.99924 248.76771 2.56824 272.13104 DYNA INTERN> 79.96484 108.86736 0.00000 45.12773 28.94159 DYNA EXTERN> -172.94142 -1176.23975 0.00000 -149.10407 0.00000 DYNA PRESS> 0.00000 -181.42069 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 -993.57547 240.65103 -1234.22650 291.45874 DYNA PROP> 21.23822 -990.93901 247.73781 2.63646 -128.04546 DYNA INTERN> 75.90382 118.98399 0.00000 37.30573 31.47718 DYNA EXTERN> -170.80967 -1176.93271 0.00000 -150.15485 0.00000 DYNA PRESS> 0.00000 85.36364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.57547 240.65103 -1234.22650 291.45874 DYNA PROP> 21.23822 -990.17147 247.73781 3.40400 -128.04546 DYNA INTERN> 75.90382 118.98399 0.00000 37.30573 31.47718 DYNA EXTERN> -170.80967 -1176.93271 0.00000 -150.15485 0.00000 DYNA PRESS> 0.00000 85.36364 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 -993.75959 240.39678 -1234.15637 291.15081 DYNA PROP> 21.50686 -990.98463 247.36080 2.77497 231.06695 DYNA INTERN> 83.48486 119.93032 0.00000 37.47016 40.18768 DYNA EXTERN> -172.39847 -1190.52818 0.00000 -152.30275 0.00000 DYNA PRESS> 0.00000 -154.04463 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 -993.92472 247.63050 -1241.55522 299.91176 DYNA PROP> 20.06414 -990.90126 253.95400 3.02347 118.38766 DYNA INTERN> 66.82949 111.39292 0.00000 39.40547 39.05645 DYNA EXTERN> -167.77379 -1179.56494 0.00000 -150.90082 0.00000 DYNA PRESS> 0.00000 -78.92510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92472 247.63050 -1241.55522 299.91176 DYNA PROP> 20.06414 -991.88200 253.95400 2.04272 118.38766 DYNA INTERN> 66.82949 111.39292 0.00000 39.40547 39.05645 DYNA EXTERN> -167.77379 -1179.56494 0.00000 -150.90082 0.00000 DYNA PRESS> 0.00000 -78.92510 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 -993.75904 260.25367 -1254.01271 315.20001 DYNA PROP> 20.41424 -991.01348 266.78246 2.74556 393.77805 DYNA INTERN> 79.18076 102.92758 0.00000 38.87287 30.36767 DYNA EXTERN> -176.01787 -1175.99370 0.00000 -153.35001 0.00000 DYNA PRESS> 0.00000 -262.51870 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 -993.86247 252.68556 -1246.54802 306.03407 DYNA PROP> 20.34856 -990.98429 259.22136 2.87818 233.32171 DYNA INTERN> 72.32899 118.61789 0.00000 43.82762 31.28529 DYNA EXTERN> -195.54955 -1164.64497 0.00000 -152.41329 0.00000 DYNA PRESS> 0.00000 -155.54781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.40237 245.62716 -1239.02953 297.48546 AVER PROP> 21.40733 -991.03991 252.71255 2.36245 257.66404 AVER INTERN> 81.64168 111.11761 0.00000 40.98457 34.50010 AVER EXTERN> -176.44176 -1180.34723 0.00000 -150.48450 0.00000 AVER PRESS> 0.00000 -171.77603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 520.00000 0.37662 8.41938 8.67225 10.19692 FLUC PROP> 0.67043 0.08497 8.17587 0.40355 261.76506 FLUC INTERN> 6.61500 6.69053 0.00000 4.42821 4.31537 FLUC EXTERN> 6.74072 7.69606 0.00000 2.26741 0.00000 FLUC PRESS> 0.00000 174.51004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.35363667E-04 1.35363667E-04 E AT STEP 0 : -991.10766 -991.10766 CORR. COEFFICIENT : 0.45985758 0.45985758 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.86247 252.68556 -1246.54802 306.03407 DYNA PROP> 20.34856 -990.83731 259.22136 3.02516 233.32171 DYNA INTERN> 72.32899 118.61789 0.00000 43.82762 31.28529 DYNA EXTERN> -195.54955 -1164.64497 0.00000 -152.41329 0.00000 DYNA PRESS> 0.00000 -155.54781 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 -992.88338 241.64558 -1234.52896 292.66327 DYNA PROP> 21.76203 -990.97031 249.06693 1.91307 386.86359 DYNA INTERN> 81.92416 122.90886 0.00000 37.78398 38.92585 DYNA EXTERN> -187.99574 -1180.29156 0.00000 -147.78450 0.00000 DYNA PRESS> 0.00000 -257.90906 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 -993.77274 237.82918 -1231.60192 288.04113 DYNA PROP> 20.60175 -990.77764 244.45625 2.99510 -53.89711 DYNA INTERN> 79.33052 107.69544 0.00000 41.51471 30.06858 DYNA EXTERN> -152.55065 -1190.25375 0.00000 -147.40677 0.00000 DYNA PRESS> 0.00000 35.93141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77274 237.82918 -1231.60192 288.04113 DYNA PROP> 20.60175 -990.65214 244.45625 3.12060 -53.89711 DYNA INTERN> 79.33052 107.69544 0.00000 41.51471 30.06858 DYNA EXTERN> -152.55065 -1190.25375 0.00000 -147.40677 0.00000 DYNA PRESS> 0.00000 35.93141 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 -992.24267 231.50392 -1223.74659 280.38044 DYNA PROP> 22.64179 -990.96784 239.55238 1.27483 82.80946 DYNA INTERN> 84.36084 120.31640 0.00000 41.90754 32.52956 DYNA EXTERN> -164.93227 -1188.78885 0.00000 -149.13981 0.00000 DYNA PRESS> 0.00000 -55.20631 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 -993.16085 238.84501 -1232.00586 289.27142 DYNA PROP> 21.94544 -990.88854 246.17641 2.27230 188.70048 DYNA INTERN> 84.24006 118.85916 0.00000 42.31047 37.37626 DYNA EXTERN> -181.72657 -1185.13403 0.00000 -147.93122 0.00000 DYNA PRESS> 0.00000 -125.80032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16085 238.84501 -1232.00586 289.27142 DYNA PROP> 21.94544 -988.31088 246.17641 4.84996 188.70048 DYNA INTERN> 84.24006 118.85916 0.00000 42.31047 37.37626 DYNA EXTERN> -181.72657 -1185.13403 0.00000 -147.93122 0.00000 DYNA PRESS> 0.00000 -125.80032 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 -993.63351 260.31767 -1253.95119 315.27752 DYNA PROP> 20.88823 -990.99048 267.05942 2.64303 200.72082 DYNA INTERN> 72.33237 102.03109 0.00000 37.58422 44.43565 DYNA EXTERN> -179.38409 -1178.36947 0.00000 -152.58096 0.00000 DYNA PRESS> 0.00000 -133.81388 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 -993.53995 236.33207 -1229.87202 286.22793 DYNA PROP> 21.02149 -991.15120 243.39117 2.38875 161.66731 DYNA INTERN> 72.47206 118.54253 0.00000 47.60959 41.95927 DYNA EXTERN> -164.03323 -1189.90960 0.00000 -156.51264 0.00000 DYNA PRESS> 0.00000 -107.77820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.53995 236.33207 -1229.87202 286.22793 DYNA PROP> 21.02149 -991.50960 243.39117 2.03035 161.66731 DYNA INTERN> 72.47206 118.54253 0.00000 47.60959 41.95927 DYNA EXTERN> -164.03323 -1189.90960 0.00000 -156.51264 0.00000 DYNA PRESS> 0.00000 -107.77820 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 -993.35308 245.64401 -1238.99709 297.50587 DYNA PROP> 21.80652 -991.06579 252.94397 2.28729 194.70675 DYNA INTERN> 78.81229 109.84762 0.00000 40.22785 30.88610 DYNA EXTERN> -171.41034 -1172.17042 0.00000 -155.19019 0.00000 DYNA PRESS> 0.00000 -129.80450 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 -993.56082 255.12581 -1248.68662 308.98952 DYNA PROP> 21.06970 -991.07993 262.21670 2.48089 415.77584 DYNA INTERN> 83.45603 110.17054 0.00000 35.23996 28.94897 DYNA EXTERN> -175.30178 -1175.65775 0.00000 -155.54259 0.00000 DYNA PRESS> 0.00000 -277.18389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.56082 255.12581 -1248.68662 308.98952 DYNA PROP> 21.06970 -992.88598 262.21670 0.67483 415.77584 DYNA INTERN> 83.45603 110.17054 0.00000 35.23996 28.94897 DYNA EXTERN> -175.30178 -1175.65775 0.00000 -155.54259 0.00000 DYNA PRESS> 0.00000 -277.18389 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 -993.29932 241.58934 -1234.88866 292.59515 DYNA PROP> 21.36689 -991.02750 248.78222 2.27182 41.52108 DYNA INTERN> 77.21635 126.46127 0.00000 38.14104 30.58203 DYNA EXTERN> -175.83668 -1179.10058 0.00000 -152.35210 0.00000 DYNA PRESS> 0.00000 -27.68072 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 -993.23925 255.27067 -1248.50992 309.16497 DYNA PROP> 21.35029 -990.87830 262.15443 2.36095 35.79053 DYNA INTERN> 77.77731 114.48539 0.00000 37.33642 31.73950 DYNA EXTERN> -168.87388 -1191.81564 0.00000 -149.15901 0.00000 DYNA PRESS> 0.00000 -23.86035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.34402 246.11358 -1239.45760 298.07458 AVER PROP> 21.34749 -990.98036 253.20889 2.36366 251.32464 AVER INTERN> 81.11069 113.52163 0.00000 40.60029 33.87037 AVER EXTERN> -176.80823 -1180.22330 0.00000 -151.52904 0.00000 AVER PRESS> 0.00000 -167.54976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 522.00000 0.37099 8.56548 8.78761 10.37388 FLUC PROP> 0.60427 0.10705 8.35598 0.39005 251.31910 FLUC INTERN> 6.12172 7.02009 0.00000 4.51948 3.82954 FLUC EXTERN> 8.12199 7.35856 0.00000 3.48669 0.00000 FLUC PRESS> 0.00000 167.54607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18617777E-04 -1.18617777E-04 E AT STEP 0 : -990.92099 -990.92099 CORR. COEFFICIENT : -0.31985513 -0.31985513 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23925 255.27067 -1248.50992 309.16497 DYNA PROP> 21.35029 -993.45616 262.15443 -0.21691 35.79053 DYNA INTERN> 77.77731 114.48539 0.00000 37.33642 31.73950 DYNA EXTERN> -168.87388 -1191.81564 0.00000 -149.15901 0.00000 DYNA PRESS> 0.00000 -23.86035 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 -993.33812 244.62866 -1237.96678 296.27616 DYNA PROP> 21.16156 -990.77081 251.40213 2.56731 35.56628 DYNA INTERN> 75.93892 112.71160 0.00000 44.83054 35.83248 DYNA EXTERN> -180.23859 -1179.12961 0.00000 -147.91212 0.00000 DYNA PRESS> 0.00000 -23.71085 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 -993.68100 251.61505 -1245.29605 304.73755 DYNA PROP> 20.38267 -990.76778 258.02960 2.91323 405.77322 DYNA INTERN> 78.16443 112.60242 0.00000 41.31428 26.55733 DYNA EXTERN> -188.31757 -1167.79232 0.00000 -147.82462 0.00000 DYNA PRESS> 0.00000 -270.51548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.68100 251.61505 -1245.29605 304.73755 DYNA PROP> 20.38267 -991.85759 258.02960 1.82341 405.77322 DYNA INTERN> 78.16443 112.60242 0.00000 41.31428 26.55733 DYNA EXTERN> -188.31757 -1167.79232 0.00000 -147.82462 0.00000 DYNA PRESS> 0.00000 -270.51548 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 -993.28839 247.33648 -1240.62487 299.55567 DYNA PROP> 20.98488 -990.93060 254.24869 2.35778 185.06828 DYNA INTERN> 76.58520 112.34024 0.00000 42.50232 29.59876 DYNA EXTERN> -165.20403 -1189.70629 0.00000 -146.74107 0.00000 DYNA PRESS> 0.00000 -123.37886 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 -993.19477 233.75948 -1226.95425 283.11221 DYNA PROP> 22.15134 -991.05840 240.90755 2.13636 43.72597 DYNA INTERN> 80.68432 120.24321 0.00000 31.98634 37.32353 DYNA EXTERN> -176.33444 -1167.72578 0.00000 -153.13143 0.00000 DYNA PRESS> 0.00000 -29.15065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.19477 233.75948 -1226.95425 283.11221 DYNA PROP> 22.15134 -992.08112 240.90755 1.11364 43.72597 DYNA INTERN> 80.68432 120.24321 0.00000 31.98634 37.32353 DYNA EXTERN> -176.33444 -1167.72578 0.00000 -153.13143 0.00000 DYNA PRESS> 0.00000 -29.15065 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 -993.65184 249.94374 -1243.59558 302.71339 DYNA PROP> 20.43233 -991.12974 256.47589 2.52210 67.40995 DYNA INTERN> 80.72575 98.46201 0.00000 39.70906 33.08538 DYNA EXTERN> -164.36464 -1177.71784 0.00000 -153.49528 0.00000 DYNA PRESS> 0.00000 -44.93997 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 -993.23806 250.54573 -1243.78379 303.44247 DYNA PROP> 21.20633 -991.03536 257.37437 2.20270 -5.16067 DYNA INTERN> 84.41551 100.59005 0.00000 46.73713 38.26598 DYNA EXTERN> -181.25753 -1181.49092 0.00000 -151.04401 0.00000 DYNA PRESS> 0.00000 3.44045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23806 250.54573 -1243.78379 303.44247 DYNA PROP> 21.20633 -989.92646 257.37437 3.31159 -5.16067 DYNA INTERN> 84.41551 100.59005 0.00000 46.73713 38.26598 DYNA EXTERN> -181.25753 -1181.49092 0.00000 -151.04401 0.00000 DYNA PRESS> 0.00000 3.44045 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 -993.11687 250.98955 -1244.10642 303.97999 DYNA PROP> 21.58968 -991.06376 257.91416 2.05311 -175.47323 DYNA INTERN> 84.89267 114.77796 0.00000 34.40306 33.06672 DYNA EXTERN> -183.01411 -1174.37475 0.00000 -153.85798 0.00000 DYNA PRESS> 0.00000 116.98215 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 -993.47934 253.81968 -1247.29902 307.40764 DYNA PROP> 20.27474 -990.81814 260.38308 2.66119 542.80889 DYNA INTERN> 69.75513 115.92982 0.00000 37.88241 38.79976 DYNA EXTERN> -183.01292 -1176.09793 0.00000 -150.55529 0.00000 DYNA PRESS> 0.00000 -361.87259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98811 OLD TEMPERATURE - 307.4076 NEW TEMPERATURE - 300.1436 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8782898 VELOCITY : 3.57879193E-14 3.66121666E-14 6.01975809E-03 ANGULAR MOMENTUM : -114.34712 -127.43743 -3.32597703E-10 KINETIC ENERGY : 6.37266203E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.59692 247.70210 -1247.29902 299.99848 DYNA PROP> 20.27474 -997.41067 254.26392 2.18625 542.02626 DYNA INTERN> 69.75513 115.92982 0.00000 37.88241 38.79976 DYNA EXTERN> -183.01292 -1176.09793 0.00000 -150.55529 0.00000 DYNA PRESS> 0.00000 -361.35084 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 -999.19322 248.99175 -1248.18497 301.56040 DYNA PROP> 21.64163 -997.13388 256.02399 2.05934 66.80462 DYNA INTERN> 77.62048 108.10780 0.00000 44.53676 30.74724 DYNA EXTERN> -169.10274 -1193.58239 0.00000 -146.51212 0.00000 DYNA PRESS> 0.00000 -44.53641 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 -999.37608 227.32958 -1226.70566 275.32479 DYNA PROP> 21.35325 -997.20578 234.37881 2.17030 531.79253 DYNA INTERN> 78.22488 128.06915 0.00000 46.33589 31.84224 DYNA EXTERN> -179.14150 -1180.23602 0.00000 -151.80028 0.00000 DYNA PRESS> 0.00000 -354.52836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.47943 245.66897 -1240.14840 297.53610 AVER PROP> 21.06619 -992.19156 252.53220 2.28788 247.82829 AVER INTERN> 80.12886 112.84499 0.00000 40.05348 34.61134 AVER EXTERN> -178.32410 -1179.15164 0.00000 -150.31132 0.00000 AVER PRESS> 0.00000 -165.21886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 524.00000 2.48673 8.86076 8.86861 10.73149 FLUC PROP> 0.66007 2.46572 8.63519 0.40387 272.35126 FLUC INTERN> 6.16898 7.06262 0.00000 4.82833 3.88605 FLUC EXTERN> 6.88456 9.15001 0.00000 2.60156 0.00000 FLUC PRESS> 0.00000 181.56751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.09648161E-03 -6.09648161E-03 E AT STEP 0 : -989.14027 -989.14027 CORR. COEFFICIENT : -0.71374779 -0.71374779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37608 227.32958 -1226.70566 275.32479 DYNA PROP> 21.35325 -999.01607 234.37881 0.36001 531.79253 DYNA INTERN> 78.22488 128.06915 0.00000 46.33589 31.84224 DYNA EXTERN> -179.14150 -1180.23602 0.00000 -151.80028 0.00000 DYNA PRESS> 0.00000 -354.52836 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 -998.69371 230.18741 -1228.88112 278.78598 DYNA PROP> 21.98702 -997.30606 237.94348 1.38765 -17.88745 DYNA INTERN> 78.37118 116.72366 0.00000 44.18184 32.53981 DYNA EXTERN> -166.37106 -1181.83129 0.00000 -152.49527 0.00000 DYNA PRESS> 0.00000 11.92497 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 -999.76939 241.14289 -1240.91228 292.05444 DYNA PROP> 20.31789 -997.05876 247.83550 2.71063 73.67814 DYNA INTERN> 73.81276 121.76490 0.00000 39.46738 35.70225 DYNA EXTERN> -176.99265 -1181.95040 0.00000 -152.71650 0.00000 DYNA PRESS> 0.00000 -49.11876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.76939 241.14289 -1240.91228 292.05444 DYNA PROP> 20.31789 -997.48048 247.83550 2.28891 73.67814 DYNA INTERN> 73.81276 121.76490 0.00000 39.46738 35.70225 DYNA EXTERN> -176.99265 -1181.95040 0.00000 -152.71650 0.00000 DYNA PRESS> 0.00000 -49.11876 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 -999.24891 229.76197 -1229.01088 278.27072 DYNA PROP> 21.92713 -997.24773 237.24200 2.00118 32.22106 DYNA INTERN> 83.29914 111.88059 0.00000 45.32692 39.34868 DYNA EXTERN> -171.99783 -1182.44324 0.00000 -154.42513 0.00000 DYNA PRESS> 0.00000 -21.48071 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 -999.86842 253.76500 -1253.63342 307.34142 DYNA PROP> 20.49877 -997.18186 260.41076 2.68656 170.21355 DYNA INTERN> 72.93633 110.61661 0.00000 51.02397 30.15862 DYNA EXTERN> -176.87203 -1186.00676 0.00000 -155.49016 0.00000 DYNA PRESS> 0.00000 -113.47570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.86842 253.76500 -1253.63342 307.34142 DYNA PROP> 20.49877 -997.16860 260.41076 2.69981 170.21355 DYNA INTERN> 72.93633 110.61661 0.00000 51.02397 30.15862 DYNA EXTERN> -176.87203 -1186.00676 0.00000 -155.49016 0.00000 DYNA PRESS> 0.00000 -113.47570 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 -999.25772 243.67556 -1242.93327 295.12182 DYNA PROP> 21.48484 -997.18251 250.82295 2.07520 241.81063 DYNA INTERN> 70.23045 111.82618 0.00000 38.76421 39.54768 DYNA EXTERN> -170.91681 -1180.64174 0.00000 -151.74324 0.00000 DYNA PRESS> 0.00000 -161.20709 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 -999.84094 247.79025 -1247.63119 300.10524 DYNA PROP> 19.65436 -996.98857 253.92940 2.85237 -505.29516 DYNA INTERN> 65.40598 106.40904 0.00000 36.12686 36.83139 DYNA EXTERN> -159.17322 -1187.31927 0.00000 -145.91199 0.00000 DYNA PRESS> 0.00000 336.86344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.84094 247.79025 -1247.63119 300.10524 DYNA PROP> 19.65436 -997.39738 253.92940 2.44356 -505.29516 DYNA INTERN> 65.40598 106.40904 0.00000 36.12686 36.83139 DYNA EXTERN> -159.17322 -1187.31927 0.00000 -145.91199 0.00000 DYNA PRESS> 0.00000 336.86344 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 -999.35348 229.20509 -1228.55858 277.59627 DYNA PROP> 20.07407 -997.00310 235.79759 2.35038 198.70833 DYNA INTERN> 68.24341 124.88822 0.00000 46.93034 34.21458 DYNA EXTERN> -165.78937 -1191.11121 0.00000 -145.93455 0.00000 DYNA PRESS> 0.00000 -132.47222 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 -999.12474 234.42257 -1233.54730 283.91529 DYNA PROP> 20.68046 -997.01142 241.27005 2.11332 127.85617 DYNA INTERN> 75.71266 113.15778 0.00000 47.91943 41.34094 DYNA EXTERN> -184.70428 -1178.84948 0.00000 -148.12435 0.00000 DYNA PRESS> 0.00000 -85.23745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.12474 234.42257 -1233.54730 283.91529 DYNA PROP> 20.68046 -996.40796 241.27005 2.71678 127.85617 DYNA INTERN> 75.71266 113.15778 0.00000 47.91943 41.34094 DYNA EXTERN> -184.70428 -1178.84948 0.00000 -148.12435 0.00000 DYNA PRESS> 0.00000 -85.23745 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 -999.30082 235.67895 -1234.97977 285.43692 DYNA PROP> 20.85100 -997.08083 242.35380 2.21999 -98.60084 DYNA INTERN> 77.26552 105.72324 0.00000 48.25332 40.51659 DYNA EXTERN> -173.25423 -1186.95915 0.00000 -146.52505 0.00000 DYNA PRESS> 0.00000 65.73389 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 -999.15746 231.77460 -1230.93206 280.70827 DYNA PROP> 21.44282 -997.12142 238.89957 2.03603 681.13757 DYNA INTERN> 79.90129 120.82047 0.00000 39.52307 33.44912 DYNA EXTERN> -183.90057 -1172.49636 0.00000 -148.22908 0.00000 DYNA PRESS> 0.00000 -454.09171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.41413 242.45456 -1241.86868 293.64304 AVER PROP> 20.90210 -997.12136 249.32930 2.29277 246.23853 AVER INTERN> 76.57411 113.73297 0.00000 41.95879 35.37666 AVER EXTERN> -177.36284 -1181.34729 0.00000 -150.80109 0.00000 AVER PRESS> 0.00000 -164.15902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 526.00000 0.38044 7.88253 8.12008 9.54674 FLUC PROP> 0.64807 0.08459 7.65249 0.39766 281.57292 FLUC INTERN> 6.08984 7.09633 0.00000 4.58819 4.40826 FLUC EXTERN> 7.62032 5.43335 0.00000 3.28452 0.00000 FLUC PRESS> 0.00000 187.71528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59493496E-04 1.59493496E-04 E AT STEP 0 : -997.20119 -997.20119 CORR. COEFFICIENT : 0.54427464 0.54427464 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.15746 231.77460 -1230.93206 280.70827 DYNA PROP> 21.44282 -994.91791 238.89957 4.23955 681.13757 DYNA INTERN> 79.90129 120.82047 0.00000 39.52307 33.44912 DYNA EXTERN> -183.90057 -1172.49636 0.00000 -148.22908 0.00000 DYNA PRESS> 0.00000 -454.09171 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 -999.10235 236.68221 -1235.78455 286.65200 DYNA PROP> 21.49500 -997.16315 243.92978 1.93920 486.91328 DYNA INTERN> 82.13308 113.00010 0.00000 45.76248 30.44778 DYNA EXTERN> -175.16226 -1180.05567 0.00000 -151.91007 0.00000 DYNA PRESS> 0.00000 -324.60885 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 -999.02744 248.57279 -1247.60024 301.05299 DYNA PROP> 21.19599 -997.19705 255.96484 1.83039 533.48101 DYNA INTERN> 85.78301 111.23416 0.00000 40.77204 31.73589 DYNA EXTERN> -182.17667 -1181.79601 0.00000 -153.15265 0.00000 DYNA PRESS> 0.00000 -355.65401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.02744 248.57279 -1247.60024 301.05299 DYNA PROP> 21.19599 -996.42422 255.96484 2.60322 533.48101 DYNA INTERN> 85.78301 111.23416 0.00000 40.77204 31.73589 DYNA EXTERN> -182.17667 -1181.79601 0.00000 -153.15265 0.00000 DYNA PRESS> 0.00000 -355.65401 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 -999.63770 247.12299 -1246.76069 299.29710 DYNA PROP> 20.73954 -997.00180 254.01075 2.63590 608.21987 DYNA INTERN> 78.34033 106.11824 0.00000 29.17355 37.88382 DYNA EXTERN> -174.46656 -1170.23174 0.00000 -153.57832 0.00000 DYNA PRESS> 0.00000 -405.47991 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 -999.85740 234.68759 -1234.54499 284.23627 DYNA PROP> 20.32139 -997.11101 241.28351 2.74639 328.29581 DYNA INTERN> 74.97997 108.96594 0.00000 50.92460 35.12942 DYNA EXTERN> -165.50398 -1184.99480 0.00000 -154.04614 0.00000 DYNA PRESS> 0.00000 -218.86387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.85740 234.68759 -1234.54499 284.23627 DYNA PROP> 20.32139 -997.42606 241.28351 2.43134 328.29581 DYNA INTERN> 74.97997 108.96594 0.00000 50.92460 35.12942 DYNA EXTERN> -165.50398 -1184.99480 0.00000 -154.04614 0.00000 DYNA PRESS> 0.00000 -218.86387 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 -999.44967 239.72526 -1239.17493 290.33752 DYNA PROP> 20.93339 -996.92542 246.63012 2.52425 -58.71328 DYNA INTERN> 74.19237 109.83726 0.00000 43.47239 37.67625 DYNA EXTERN> -169.69069 -1183.15457 0.00000 -151.50794 0.00000 DYNA PRESS> 0.00000 39.14219 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 -999.62803 254.42021 -1254.04825 308.13496 DYNA PROP> 20.32061 -997.06291 261.04988 2.56512 601.40321 DYNA INTERN> 76.93706 105.01510 0.00000 42.65335 32.05946 DYNA EXTERN> -185.10214 -1173.33944 0.00000 -152.27164 0.00000 DYNA PRESS> 0.00000 -400.93547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263600 527.20000 -999.62803 254.42021 -1254.04825 308.13496 DYNA PROP> 20.32061 -995.63955 261.04988 3.98849 601.40321 DYNA INTERN> 76.93706 105.01510 0.00000 42.65335 32.05946 DYNA EXTERN> -185.10214 -1173.33944 0.00000 -152.27164 0.00000 DYNA PRESS> 0.00000 -400.93547 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 -999.80841 248.86671 -1248.67512 301.40897 DYNA PROP> 20.53675 -997.19986 255.36908 2.60854 576.66888 DYNA INTERN> 76.24490 104.09294 0.00000 41.27776 34.92449 DYNA EXTERN> -186.62212 -1165.74160 0.00000 -152.85149 0.00000 DYNA PRESS> 0.00000 -384.44592 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 -999.37679 244.54960 -1243.92639 296.18040 DYNA PROP> 20.75344 -997.22845 251.27966 2.14834 21.13699 DYNA INTERN> 73.00008 109.34399 0.00000 48.75659 35.31469 DYNA EXTERN> -178.78081 -1183.49318 0.00000 -148.06774 0.00000 DYNA PRESS> 0.00000 -14.09133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37679 244.54960 -1243.92639 296.18040 DYNA PROP> 20.75344 -997.53277 251.27966 1.84402 21.13699 DYNA INTERN> 73.00008 109.34399 0.00000 48.75659 35.31469 DYNA EXTERN> -178.78081 -1183.49318 0.00000 -148.06774 0.00000 DYNA PRESS> 0.00000 -14.09133 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 -998.95938 249.75567 -1248.71505 302.48561 DYNA PROP> 21.54004 -997.14251 256.90358 1.81688 190.02429 DYNA INTERN> 72.22270 112.83187 0.00000 44.38104 31.78374 DYNA EXTERN> -182.27396 -1181.48394 0.00000 -146.17650 0.00000 DYNA PRESS> 0.00000 -126.68286 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 -999.78712 248.44976 -1248.23688 300.90399 DYNA PROP> 20.72792 -997.13618 254.89265 2.65094 363.95732 DYNA INTERN> 77.55308 112.07442 0.00000 39.31427 32.84156 DYNA EXTERN> -180.08324 -1181.08549 0.00000 -148.85150 0.00000 DYNA PRESS> 0.00000 -242.63821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.41703 242.55912 -1241.97615 293.76968 AVER PROP> 20.80613 -997.11441 249.46791 2.30262 254.26313 AVER INTERN> 75.33632 113.65232 0.00000 42.12236 33.76518 AVER EXTERN> -176.63172 -1179.25297 0.00000 -150.96764 0.00000 AVER PRESS> 0.00000 -169.50875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 528.00000 0.39388 8.08085 8.32540 9.78693 FLUC PROP> 0.65610 0.08065 7.85543 0.42966 272.15760 FLUC INTERN> 5.77072 6.55893 0.00000 4.81951 4.36199 FLUC EXTERN> 7.21678 8.17820 0.00000 2.52269 0.00000 FLUC PRESS> 0.00000 181.43840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05167722E-04 -1.05167722E-04 E AT STEP 0 : -997.06177 -997.06177 CORR. COEFFICIENT : -0.37642273 -0.37642273 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.78712 248.44976 -1248.23688 300.90399 DYNA PROP> 20.72792 -998.00313 254.89265 1.78399 363.95732 DYNA INTERN> 77.55308 112.07442 0.00000 39.31427 32.84156 DYNA EXTERN> -180.08324 -1181.08549 0.00000 -148.85150 0.00000 DYNA PRESS> 0.00000 -242.63821 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 -999.76312 248.47069 -1248.23381 300.92934 DYNA PROP> 20.48223 -997.08329 255.05595 2.67983 183.92066 DYNA INTERN> 75.33452 116.34142 0.00000 44.27612 31.92456 DYNA EXTERN> -168.09608 -1203.32376 0.00000 -144.69060 0.00000 DYNA PRESS> 0.00000 -122.61377 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 -998.89402 246.35685 -1245.25087 298.36921 DYNA PROP> 22.08954 -997.19730 253.68950 1.69672 561.34185 DYNA INTERN> 86.11387 106.57310 0.00000 36.77317 38.22297 DYNA EXTERN> -182.59300 -1181.64161 0.00000 -148.69937 0.00000 DYNA PRESS> 0.00000 -374.22790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.89402 246.35685 -1245.25087 298.36921 DYNA PROP> 22.08954 -996.22948 253.68950 2.66453 561.34185 DYNA INTERN> 86.11387 106.57310 0.00000 36.77317 38.22297 DYNA EXTERN> -182.59300 -1181.64161 0.00000 -148.69937 0.00000 DYNA PRESS> 0.00000 -374.22790 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 -999.26436 238.36023 -1237.62460 288.68430 DYNA PROP> 21.26425 -997.23460 245.40300 2.02976 34.20653 DYNA INTERN> 68.81918 118.61486 0.00000 42.12022 38.36177 DYNA EXTERN> -176.61559 -1179.36307 0.00000 -149.56197 0.00000 DYNA PRESS> 0.00000 -22.80435 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 -999.74626 232.80061 -1232.54687 281.95090 DYNA PROP> 20.40171 -997.11830 239.11665 2.62796 1.69775 DYNA INTERN> 85.16115 99.96015 0.00000 43.90388 40.89125 DYNA EXTERN> -173.37809 -1179.08972 0.00000 -149.99549 0.00000 DYNA PRESS> 0.00000 -1.13183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.74626 232.80061 -1232.54687 281.95090 DYNA PROP> 20.40171 -997.33443 239.11665 2.41183 1.69775 DYNA INTERN> 85.16115 99.96015 0.00000 43.90388 40.89125 DYNA EXTERN> -173.37809 -1179.08972 0.00000 -149.99549 0.00000 DYNA PRESS> 0.00000 -1.13183 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 -999.07834 232.06965 -1231.14800 281.06561 DYNA PROP> 21.44814 -997.20427 239.20239 1.87408 -127.87585 DYNA INTERN> 78.13739 117.18428 0.00000 38.93793 39.85674 DYNA EXTERN> -164.27450 -1187.98523 0.00000 -153.00461 0.00000 DYNA PRESS> 0.00000 85.25056 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 -999.61193 246.08847 -1245.70040 298.04417 DYNA PROP> 20.12721 -997.14627 252.71223 2.46567 197.51989 DYNA INTERN> 68.44785 112.45465 0.00000 44.41431 35.03644 DYNA EXTERN> -162.57012 -1187.99830 0.00000 -155.48524 0.00000 DYNA PRESS> 0.00000 -131.67993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.61193 246.08847 -1245.70040 298.04417 DYNA PROP> 20.12721 -996.86823 252.71223 2.74371 197.51989 DYNA INTERN> 68.44785 112.45465 0.00000 44.41431 35.03644 DYNA EXTERN> -162.57012 -1187.99830 0.00000 -155.48524 0.00000 DYNA PRESS> 0.00000 -131.67993 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 -999.22816 242.74358 -1241.97173 293.99308 DYNA PROP> 21.10130 -997.19671 249.57497 2.03144 516.02386 DYNA INTERN> 78.82231 119.87575 0.00000 38.92410 33.16911 DYNA EXTERN> -169.68620 -1189.59215 0.00000 -153.48465 0.00000 DYNA PRESS> 0.00000 -344.01591 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 -999.85082 241.46642 -1241.31725 292.44629 DYNA PROP> 20.70517 -997.18017 247.97491 2.67065 -9.15036 DYNA INTERN> 74.81101 112.92557 0.00000 38.87102 36.97067 DYNA EXTERN> -161.17909 -1190.56261 0.00000 -153.15381 0.00000 DYNA PRESS> 0.00000 6.10024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.85082 241.46642 -1241.31725 292.44629 DYNA PROP> 20.70517 -998.91700 247.97491 0.93382 -9.15036 DYNA INTERN> 74.81101 112.92557 0.00000 38.87102 36.97067 DYNA EXTERN> -161.17909 -1190.56261 0.00000 -153.15381 0.00000 DYNA PRESS> 0.00000 6.10024 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 -999.57251 249.19642 -1248.76893 301.80828 DYNA PROP> 20.20428 -997.15932 255.83915 2.41319 298.03758 DYNA INTERN> 64.24083 112.92100 0.00000 47.52112 35.56934 DYNA EXTERN> -173.63048 -1185.08011 0.00000 -150.31062 0.00000 DYNA PRESS> 0.00000 -198.69172 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 -999.06803 248.31862 -1247.38664 300.74515 DYNA PROP> 20.41357 -997.12765 255.20287 1.94037 -200.72729 DYNA INTERN> 72.92347 114.35491 0.00000 42.14301 35.91141 DYNA EXTERN> -168.64922 -1194.01844 0.00000 -150.05180 0.00000 DYNA PRESS> 0.00000 133.81819 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 530.00000 -999.43038 242.51095 -1241.94132 293.71133 AVER PROP> 20.75855 -997.16826 249.29988 2.26212 248.00327 AVER INTERN> 75.03696 112.81653 0.00000 42.71715 36.33752 AVER EXTERN> -174.15807 -1183.59642 0.00000 -151.09500 0.00000 AVER PRESS> 0.00000 -165.33551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 530.00000 0.36982 8.28516 8.50317 10.03438 FLUC PROP> 0.62230 0.06499 8.07896 0.40121 250.23826 FLUC INTERN> 5.35846 6.92758 0.00000 3.89007 4.12578 FLUC EXTERN> 6.85234 8.48120 0.00000 3.01334 0.00000 FLUC PRESS> 0.00000 166.82551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31082678E-05 1.31082678E-05 E AT STEP 0 : -997.17482 -997.17482 CORR. COEFFICIENT : 5.82252272E-02 5.82252272E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.06803 248.31862 -1247.38664 300.74515 DYNA PROP> 20.41357 -998.54971 255.20287 0.51832 -200.72729 DYNA INTERN> 72.92347 114.35491 0.00000 42.14301 35.91141 DYNA EXTERN> -168.64922 -1194.01844 0.00000 -150.05180 0.00000 DYNA PRESS> 0.00000 133.81819 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 -999.26775 252.10191 -1251.36966 305.32720 DYNA PROP> 20.87119 -997.17830 259.01870 2.08945 606.97785 DYNA INTERN> 83.64981 107.29118 0.00000 40.43347 32.95366 DYNA EXTERN> -178.24681 -1186.51821 0.00000 -150.93276 0.00000 DYNA PRESS> 0.00000 -404.65190 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 -999.00045 242.27426 -1241.27471 293.42468 DYNA PROP> 20.46821 -997.12991 249.48266 1.87054 656.09870 DYNA INTERN> 69.60127 121.77329 0.00000 36.68012 37.44013 DYNA EXTERN> -182.18410 -1175.90579 0.00000 -148.67964 0.00000 DYNA PRESS> 0.00000 -437.39914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00045 242.27426 -1241.27471 293.42468 DYNA PROP> 20.46821 -997.38794 249.48266 1.61250 656.09870 DYNA INTERN> 69.60127 121.77329 0.00000 36.68012 37.44013 DYNA EXTERN> -182.18410 -1175.90579 0.00000 -148.67964 0.00000 DYNA PRESS> 0.00000 -437.39914 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 -998.41428 222.38028 -1220.79456 269.33056 DYNA PROP> 21.84143 -997.14242 229.85174 1.27186 288.32258 DYNA INTERN> 84.21255 111.12970 0.00000 47.51342 35.47365 DYNA EXTERN> -169.95672 -1180.18323 0.00000 -148.98393 0.00000 DYNA PRESS> 0.00000 -192.21505 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 -999.33212 242.46392 -1241.79604 293.65439 DYNA PROP> 19.52732 -997.02030 248.95643 2.31182 76.14487 DYNA INTERN> 62.96346 130.88276 0.00000 51.06000 36.12945 DYNA EXTERN> -184.75963 -1188.89394 0.00000 -149.17815 0.00000 DYNA PRESS> 0.00000 -50.76324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.33212 242.46392 -1241.79604 293.65439 DYNA PROP> 19.52732 -995.25734 248.95643 4.07478 76.14487 DYNA INTERN> 62.96346 130.88276 0.00000 51.06000 36.12945 DYNA EXTERN> -184.75963 -1188.89394 0.00000 -149.17815 0.00000 DYNA PRESS> 0.00000 -50.76324 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 -998.69543 241.03408 -1239.72951 291.92267 DYNA PROP> 21.30599 -997.09914 248.04593 1.59629 278.17244 DYNA INTERN> 76.00193 107.35371 0.00000 42.97928 38.72931 DYNA EXTERN> -165.57739 -1192.33425 0.00000 -146.88210 0.00000 DYNA PRESS> 0.00000 -185.44829 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 -999.64909 249.60339 -1249.25248 302.30117 DYNA PROP> 19.63627 -996.93299 255.61997 2.71610 833.31162 DYNA INTERN> 76.96711 110.03697 0.00000 37.13213 32.18863 DYNA EXTERN> -174.49520 -1183.54264 0.00000 -147.53948 0.00000 DYNA PRESS> 0.00000 -555.54108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.64909 249.60339 -1249.25248 302.30117 DYNA PROP> 19.63627 -999.61239 255.61997 0.03670 833.31162 DYNA INTERN> 76.96711 110.03697 0.00000 37.13213 32.18863 DYNA EXTERN> -174.49520 -1183.54264 0.00000 -147.53948 0.00000 DYNA PRESS> 0.00000 -555.54108 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 -999.31574 249.12293 -1248.43867 301.71928 DYNA PROP> 21.37417 -997.08471 255.80976 2.23104 22.06809 DYNA INTERN> 87.12795 92.20081 0.00000 37.77222 29.03193 DYNA EXTERN> -164.49765 -1177.68114 0.00000 -152.39279 0.00000 DYNA PRESS> 0.00000 -14.71206 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 -999.45832 239.06790 -1238.52621 289.54137 DYNA PROP> 20.37496 -996.97047 245.50459 2.48785 133.30594 DYNA INTERN> 64.69371 95.15620 0.00000 44.17788 45.36414 DYNA EXTERN> -164.24690 -1170.40622 0.00000 -153.26503 0.00000 DYNA PRESS> 0.00000 -88.87062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.45832 239.06790 -1238.52621 289.54137 DYNA PROP> 20.37496 -995.87059 245.50459 3.58773 133.30594 DYNA INTERN> 64.69371 95.15620 0.00000 44.17788 45.36414 DYNA EXTERN> -164.24690 -1170.40622 0.00000 -153.26503 0.00000 DYNA PRESS> 0.00000 -88.87062 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 -999.20565 237.55938 -1236.76502 287.71436 DYNA PROP> 21.13679 -997.16779 244.59676 2.03786 380.44381 DYNA INTERN> 74.95672 107.36710 0.00000 41.60286 40.66879 DYNA EXTERN> -171.04863 -1173.87892 0.00000 -156.43295 0.00000 DYNA PRESS> 0.00000 -253.62921 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 -999.13026 241.88781 -1241.01807 292.95664 DYNA PROP> 20.95126 -997.24241 248.73146 1.88785 15.05224 DYNA INTERN> 73.49740 98.62660 0.00000 40.03500 45.54072 DYNA EXTERN> -162.29773 -1179.29409 0.00000 -157.12596 0.00000 DYNA PRESS> 0.00000 -10.03482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.29779 242.40069 -1241.69848 293.57780 AVER PROP> 20.45429 -997.08291 249.04346 2.21487 263.88032 AVER INTERN> 73.06365 110.82598 0.00000 43.42005 36.36090 AVER EXTERN> -175.12475 -1179.41468 0.00000 -150.82962 0.00000 AVER PRESS> 0.00000 -175.92021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 532.00000 0.40279 8.80331 9.05024 10.66192 FLUC PROP> 0.67584 0.09227 8.57616 0.42626 276.72495 FLUC INTERN> 5.95127 7.88893 0.00000 4.66953 3.95017 FLUC EXTERN> 7.40564 9.98158 0.00000 3.67174 0.00000 FLUC PRESS> 0.00000 184.48330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.34763087E-06 8.34763087E-06 E AT STEP 0 : -997.08709 -997.08709 CORR. COEFFICIENT : 2.61171801E-02 2.61171801E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.13026 241.88781 -1241.01807 292.95664 DYNA PROP> 20.95126 -996.87604 248.73146 2.25422 15.05224 DYNA INTERN> 73.49740 98.62660 0.00000 40.03500 45.54072 DYNA EXTERN> -162.29773 -1179.29409 0.00000 -157.12596 0.00000 DYNA PRESS> 0.00000 -10.03482 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 -998.89177 233.53118 -1232.42296 282.83571 DYNA PROP> 20.72991 -997.16313 240.11039 1.72864 -39.24645 DYNA INTERN> 74.29628 108.12691 0.00000 52.02456 43.46589 DYNA EXTERN> -177.56351 -1181.98212 0.00000 -150.79097 0.00000 DYNA PRESS> 0.00000 26.16430 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 -999.62451 241.51930 -1241.14381 292.51032 DYNA PROP> 19.09335 -996.86929 247.22927 2.75521 486.88186 DYNA INTERN> 64.90313 112.30509 0.00000 47.48091 44.98386 DYNA EXTERN> -182.39449 -1180.86685 0.00000 -147.55546 0.00000 DYNA PRESS> 0.00000 -324.58791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62451 241.51930 -1241.14381 292.51032 DYNA PROP> 19.09335 -994.72778 247.22927 4.89673 486.88186 DYNA INTERN> 64.90313 112.30509 0.00000 47.48091 44.98386 DYNA EXTERN> -182.39449 -1180.86685 0.00000 -147.55546 0.00000 DYNA PRESS> 0.00000 -324.58791 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 -999.09670 239.05762 -1238.15432 289.52892 DYNA PROP> 20.31964 -997.00097 245.65922 2.09573 359.57930 DYNA INTERN> 75.77266 107.35315 0.00000 52.33290 39.32537 DYNA EXTERN> -183.77342 -1179.55743 0.00000 -149.60755 0.00000 DYNA PRESS> 0.00000 -239.71953 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 -999.70245 246.28218 -1245.98463 298.27877 DYNA PROP> 19.57890 -996.97524 252.42652 2.72722 -11.03642 DYNA INTERN> 66.20028 105.31764 0.00000 56.65775 41.09514 DYNA EXTERN> -178.02992 -1186.62721 0.00000 -150.59831 0.00000 DYNA PRESS> 0.00000 7.35761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03723 OLD TEMPERATURE - 298.2788 NEW TEMPERATURE - 320.9020 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7791215 VELOCITY : -8.98376587E-15 3.52605645E-14 -5.75048520E-03 ANGULAR MOMENTUM : 292.38998 139.64363 -1.94980529E-10 KINETIC ENERGY : 5.81529551E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.33672 264.64791 -1245.98463 320.52199 DYNA PROP> 19.57890 -979.28683 270.79656 2.04989 -9.02734 DYNA INTERN> 66.20028 105.31764 0.00000 56.65775 41.09514 DYNA EXTERN> -178.02992 -1186.62721 0.00000 -150.59831 0.00000 DYNA PRESS> 0.00000 6.01822 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 -980.81379 254.67832 -1235.49211 308.44756 DYNA PROP> 20.76446 -978.38152 261.29892 2.43227 154.86947 DYNA INTERN> 73.95131 116.47381 0.00000 39.04584 33.13437 DYNA EXTERN> -169.55655 -1176.69668 0.00000 -151.84422 0.00000 DYNA PRESS> 0.00000 -103.24632 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 -980.16653 244.33604 -1224.50257 295.92175 DYNA PROP> 21.75175 -978.38467 251.59716 1.78186 -520.80864 DYNA INTERN> 80.78700 109.82057 0.00000 45.84345 34.91812 DYNA EXTERN> -168.96940 -1178.02852 0.00000 -148.87378 0.00000 DYNA PRESS> 0.00000 347.20576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98237 OLD TEMPERATURE - 295.9217 NEW TEMPERATURE - 285.5769 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7732462 VELOCITY : 1.00326358E-14 6.22680493E-15 6.13629845E-04 ANGULAR MOMENTUM : -33.469608 -28.138385 -1.25478475E-10 KINETIC ENERGY : 6.62179539E-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> 266600 533.20000 -988.71263 235.78993 -1224.50257 285.57134 DYNA PROP> 21.75175 -986.28833 243.04918 2.42430 -521.84083 DYNA INTERN> 80.78700 109.82057 0.00000 45.84345 34.91812 DYNA EXTERN> -168.96940 -1178.02852 0.00000 -148.87378 0.00000 DYNA PRESS> 0.00000 347.89389 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 -989.80365 259.45889 -1249.26254 314.23743 DYNA PROP> 19.70098 -987.09450 265.78698 2.70915 99.50001 DYNA INTERN> 64.72705 114.37998 0.00000 39.01595 35.38134 DYNA EXTERN> -164.00004 -1183.98847 0.00000 -154.77834 0.00000 DYNA PRESS> 0.00000 -66.33334 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 -989.20130 254.90388 -1244.10518 308.72074 DYNA PROP> 20.37447 -987.13507 261.75384 2.06623 549.46721 DYNA INTERN> 70.35637 118.31144 0.00000 40.61241 33.59854 DYNA EXTERN> -169.43181 -1181.32507 0.00000 -156.22706 0.00000 DYNA PRESS> 0.00000 -366.31147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98936 OLD TEMPERATURE - 308.7207 NEW TEMPERATURE - 302.1846 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7870516 VELOCITY : -1.22743159E-14 -1.29502037E-15 -3.04355907E-03 ANGULAR MOMENTUM : -80.580229 -155.11231 8.16066068E-11 KINETIC ENERGY : 1.62901949E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.67088 249.43430 -1244.10518 302.09638 DYNA PROP> 20.37447 -992.38331 256.28216 2.28757 548.74983 DYNA INTERN> 70.35637 118.31144 0.00000 40.61241 33.59854 DYNA EXTERN> -169.43181 -1181.32507 0.00000 -156.22706 0.00000 DYNA PRESS> 0.00000 -365.83322 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 -994.69161 257.12147 -1251.81307 311.40652 DYNA PROP> 21.24408 -992.65616 263.97949 2.03545 415.57349 DYNA INTERN> 87.21263 108.13621 0.00000 43.72608 32.83458 DYNA EXTERN> -178.35374 -1192.60282 0.00000 -152.76602 0.00000 DYNA PRESS> 0.00000 -277.04899 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 -995.34529 246.65891 -1242.00420 298.73505 DYNA PROP> 20.02166 -992.63018 252.98918 2.71511 -151.69009 DYNA INTERN> 70.73999 106.74422 0.00000 49.54623 33.13102 DYNA EXTERN> -163.42856 -1183.69533 0.00000 -155.04177 0.00000 DYNA PRESS> 0.00000 101.12672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.64489 245.34121 -1237.98610 297.13914 AVER PROP> 20.54685 -990.43568 251.96628 2.20921 234.31195 AVER INTERN> 75.38409 109.84857 0.00000 47.50604 36.12641 AVER EXTERN> -175.48831 -1179.43979 0.00000 -151.92311 0.00000 AVER PRESS> 0.00000 -156.20797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 534.00000 7.01116 9.74884 8.87456 11.80707 FLUC PROP> 0.65851 7.06077 9.67874 0.37452 256.95164 FLUC INTERN> 5.99399 7.26455 0.00000 4.89106 4.37022 FLUC EXTERN> 6.72505 7.79601 0.00000 2.91268 0.00000 FLUC PRESS> 0.00000 171.30109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.04016288E-03 9.04016288E-03 E AT STEP 0 : -994.96029 -994.96029 CORR. COEFFICIENT : 0.36960112 0.36960112 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.34529 246.65891 -1242.00420 298.73505 DYNA PROP> 20.02166 -991.81324 252.98918 3.53204 -151.69009 DYNA INTERN> 70.73999 106.74422 0.00000 49.54623 33.13102 DYNA EXTERN> -163.42856 -1183.69533 0.00000 -155.04177 0.00000 DYNA PRESS> 0.00000 101.12672 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 -995.16299 251.37723 -1246.54023 304.44953 DYNA PROP> 20.50025 -992.62023 257.73069 2.54277 -123.17489 DYNA INTERN> 73.93460 97.81603 0.00000 46.46166 32.06878 DYNA EXTERN> -162.66228 -1179.05278 0.00000 -155.10624 0.00000 DYNA PRESS> 0.00000 82.11659 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 -994.60375 240.88671 -1235.49047 291.74418 DYNA PROP> 20.79018 -992.55308 247.59175 2.05067 224.24680 DYNA INTERN> 77.00811 107.60785 0.00000 34.54637 39.16529 DYNA EXTERN> -170.76685 -1172.88515 0.00000 -150.16609 0.00000 DYNA PRESS> 0.00000 -149.49787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60375 240.88671 -1235.49047 291.74418 DYNA PROP> 20.79018 -992.61384 247.59175 1.98991 224.24680 DYNA INTERN> 77.00811 107.60785 0.00000 34.54637 39.16529 DYNA EXTERN> -170.76685 -1172.88515 0.00000 -150.16609 0.00000 DYNA PRESS> 0.00000 -149.49787 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 -994.50086 235.52893 -1230.02979 285.25523 DYNA PROP> 20.58279 -992.53097 242.45075 1.96989 174.34741 DYNA INTERN> 77.21403 132.65474 0.00000 40.68202 32.15656 DYNA EXTERN> -186.42435 -1176.57480 0.00000 -149.73799 0.00000 DYNA PRESS> 0.00000 -116.23161 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 -994.68267 246.70242 -1241.38509 298.78773 DYNA PROP> 20.88569 -992.67006 253.64462 2.01261 96.28175 DYNA INTERN> 76.70360 122.69810 0.00000 35.22875 37.35826 DYNA EXTERN> -176.92134 -1186.87328 0.00000 -149.57919 0.00000 DYNA PRESS> 0.00000 -64.18783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.68267 246.70242 -1241.38509 298.78773 DYNA PROP> 20.88569 -993.93374 253.64462 0.74894 96.28175 DYNA INTERN> 76.70360 122.69810 0.00000 35.22875 37.35826 DYNA EXTERN> -176.92134 -1186.87328 0.00000 -149.57919 0.00000 DYNA PRESS> 0.00000 -64.18783 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 -995.18622 246.82857 -1242.01479 298.94052 DYNA PROP> 20.08848 -992.63397 253.46041 2.55224 149.61682 DYNA INTERN> 70.26192 110.14094 0.00000 42.13549 39.99460 DYNA EXTERN> -172.90922 -1178.11649 0.00000 -153.52203 0.00000 DYNA PRESS> 0.00000 -99.74455 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 -995.02260 240.10757 -1235.13017 290.80054 DYNA PROP> 20.72945 -992.74390 247.08272 2.27870 322.70021 DYNA INTERN> 77.05620 109.82221 0.00000 43.45356 34.84403 DYNA EXTERN> -177.30358 -1168.67193 0.00000 -154.33065 0.00000 DYNA PRESS> 0.00000 -215.13348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.02260 240.10757 -1235.13017 290.80054 DYNA PROP> 20.72945 -991.74214 247.08272 3.28045 322.70021 DYNA INTERN> 77.05620 109.82221 0.00000 43.45356 34.84403 DYNA EXTERN> -177.30358 -1168.67193 0.00000 -154.33065 0.00000 DYNA PRESS> 0.00000 -215.13348 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 -995.38899 241.31569 -1236.70469 292.26373 DYNA PROP> 19.95866 -992.66782 247.85899 2.72118 -125.32373 DYNA INTERN> 71.32807 115.44443 0.00000 39.46035 32.11762 DYNA EXTERN> -173.73162 -1170.92204 0.00000 -150.40149 0.00000 DYNA PRESS> 0.00000 83.54915 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 -995.26064 263.96231 -1259.22295 319.69164 DYNA PROP> 20.13181 -992.70128 270.49064 2.55936 406.82128 DYNA INTERN> 69.05841 106.20276 0.00000 49.67096 31.16693 DYNA EXTERN> -172.34356 -1192.57144 0.00000 -150.40701 0.00000 DYNA PRESS> 0.00000 -271.21419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26064 263.96231 -1259.22295 319.69164 DYNA PROP> 20.13181 -993.26005 270.49064 2.00059 406.82128 DYNA INTERN> 69.05841 106.20276 0.00000 49.67096 31.16693 DYNA EXTERN> -172.34356 -1192.57144 0.00000 -150.40701 0.00000 DYNA PRESS> 0.00000 -271.21419 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 -995.28323 260.58356 -1255.86679 315.59955 DYNA PROP> 20.53852 -992.57113 267.04925 2.71210 142.46922 DYNA INTERN> 72.58889 110.91854 0.00000 39.54418 34.20556 DYNA EXTERN> -175.57802 -1189.22597 0.00000 -148.31997 0.00000 DYNA PRESS> 0.00000 -94.97948 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 -995.07590 255.24101 -1250.31691 309.12905 DYNA PROP> 20.80415 -992.52639 262.01199 2.54951 484.56524 DYNA INTERN> 85.42154 113.31377 0.00000 35.73437 28.88339 DYNA EXTERN> -178.67489 -1184.79393 0.00000 -150.20116 0.00000 DYNA PRESS> 0.00000 -323.04349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.91487 245.68733 -1240.60220 297.55834 AVER PROP> 20.61891 -992.65414 252.46830 2.26073 258.71806 AVER INTERN> 75.76198 112.76958 0.00000 42.46796 34.33200 AVER EXTERN> -175.01887 -1179.34954 0.00000 -151.56531 0.00000 AVER PRESS> 0.00000 -172.47871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 536.00000 0.34369 8.24952 8.44306 9.99121 FLUC PROP> 0.59494 0.08497 8.07485 0.35898 237.30140 FLUC INTERN> 5.73709 6.89098 0.00000 4.73960 4.01454 FLUC EXTERN> 7.01022 8.23692 0.00000 2.50327 0.00000 FLUC PRESS> 0.00000 158.20093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.39620838E-04 -1.39620838E-04 E AT STEP 0 : -992.58426 -992.58426 CORR. COEFFICIENT : -0.47432537 -0.47432537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.07590 255.24101 -1250.31691 309.12905 DYNA PROP> 20.80415 -989.46745 262.01199 5.60845 484.56524 DYNA INTERN> 85.42154 113.31377 0.00000 35.73437 28.88339 DYNA EXTERN> -178.67489 -1184.79393 0.00000 -150.20116 0.00000 DYNA PRESS> 0.00000 -323.04349 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 -995.58584 245.93104 -1241.51688 297.85350 DYNA PROP> 19.91500 -992.60749 252.20068 2.97835 318.33597 DYNA INTERN> 72.62306 103.77004 0.00000 42.27449 36.84923 DYNA EXTERN> -191.51463 -1153.60651 0.00000 -151.91256 0.00000 DYNA PRESS> 0.00000 -212.22398 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 -994.82463 242.36905 -1237.19368 293.53948 DYNA PROP> 21.98743 -992.64510 249.55207 2.17952 345.42010 DYNA INTERN> 86.45040 100.50608 0.00000 43.60612 34.15661 DYNA EXTERN> -165.58000 -1185.94658 0.00000 -150.38631 0.00000 DYNA PRESS> 0.00000 -230.28006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.82463 242.36905 -1237.19368 293.53948 DYNA PROP> 21.98743 -992.31687 249.55207 2.50776 345.42010 DYNA INTERN> 86.45040 100.50608 0.00000 43.60612 34.15661 DYNA EXTERN> -165.58000 -1185.94658 0.00000 -150.38631 0.00000 DYNA PRESS> 0.00000 -230.28006 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 -995.03751 243.21802 -1238.25552 294.56769 DYNA PROP> 21.21798 -992.64349 250.23257 2.39401 381.12813 DYNA INTERN> 77.24945 114.69501 0.00000 35.60857 41.11200 DYNA EXTERN> -180.61059 -1173.04752 0.00000 -153.26246 0.00000 DYNA PRESS> 0.00000 -254.08542 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 -994.56283 231.94693 -1226.50976 280.91698 DYNA PROP> 21.92450 -992.65408 239.38092 1.90876 350.81543 DYNA INTERN> 75.94058 117.15631 0.00000 41.32906 46.44520 DYNA EXTERN> -183.45012 -1171.86334 0.00000 -152.06746 0.00000 DYNA PRESS> 0.00000 -233.87695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56283 231.94693 -1226.50976 280.91698 DYNA PROP> 21.92450 -990.25446 239.38092 4.30838 350.81543 DYNA INTERN> 75.94058 117.15631 0.00000 41.32906 46.44520 DYNA EXTERN> -183.45012 -1171.86334 0.00000 -152.06746 0.00000 DYNA PRESS> 0.00000 -233.87695 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 -995.02537 248.68747 -1243.71283 301.19188 DYNA PROP> 20.93304 -992.65190 255.45219 2.37346 104.83007 DYNA INTERN> 73.54189 113.58593 0.00000 35.00681 37.75485 DYNA EXTERN> -156.26921 -1197.55852 0.00000 -149.77459 0.00000 DYNA PRESS> 0.00000 -69.88671 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 -994.66231 235.34612 -1230.00843 285.03383 DYNA PROP> 21.11031 -992.62886 242.11936 2.03345 338.26863 DYNA INTERN> 82.50788 111.73469 0.00000 42.77595 40.88149 DYNA EXTERN> -174.93526 -1182.53691 0.00000 -150.43627 0.00000 DYNA PRESS> 0.00000 -225.51242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.66231 235.34612 -1230.00843 285.03383 DYNA PROP> 21.11031 -993.94203 242.11936 0.72028 338.26863 DYNA INTERN> 82.50788 111.73469 0.00000 42.77595 40.88149 DYNA EXTERN> -174.93526 -1182.53691 0.00000 -150.43627 0.00000 DYNA PRESS> 0.00000 -225.51242 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 -994.34914 231.32698 -1225.67612 280.16614 DYNA PROP> 21.24993 -992.63443 238.48975 1.71471 106.64608 DYNA INTERN> 75.33637 119.71612 0.00000 44.32144 36.40716 DYNA EXTERN> -175.55271 -1174.65565 0.00000 -151.24885 0.00000 DYNA PRESS> 0.00000 -71.09739 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 -994.75409 236.93296 -1231.68704 286.95568 DYNA PROP> 20.93317 -992.56468 243.82210 2.18941 -156.22140 DYNA INTERN> 79.08901 103.21830 0.00000 46.72319 38.71606 DYNA EXTERN> -175.41830 -1172.49867 0.00000 -151.51664 0.00000 DYNA PRESS> 0.00000 104.14760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.75409 236.93296 -1231.68704 286.95568 DYNA PROP> 20.93317 -990.39667 243.82210 4.35741 -156.22140 DYNA INTERN> 79.08901 103.21830 0.00000 46.72319 38.71606 DYNA EXTERN> -175.41830 -1172.49867 0.00000 -151.51664 0.00000 DYNA PRESS> 0.00000 104.14760 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 -994.95473 239.36653 -1234.32126 289.90305 DYNA PROP> 21.02528 -992.68933 246.22787 2.26540 218.15229 DYNA INTERN> 87.60906 106.12532 0.00000 45.24159 33.93882 DYNA EXTERN> -168.30482 -1185.18396 0.00000 -153.74726 0.00000 DYNA PRESS> 0.00000 -145.43486 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 -994.97952 244.82130 -1239.80082 296.50947 DYNA PROP> 21.41666 -992.62319 251.92016 2.35632 156.07882 DYNA INTERN> 76.40471 114.86519 0.00000 37.95005 39.60060 DYNA EXTERN> -162.94387 -1193.40210 0.00000 -152.27539 0.00000 DYNA PRESS> 0.00000 -104.05255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.92966 243.30922 -1238.23888 294.67814 AVER PROP> 20.98332 -992.63750 250.18889 2.29217 256.39060 AVER INTERN> 77.16050 110.95970 0.00000 42.51533 36.10509 AVER EXTERN> -175.27087 -1178.14225 0.00000 -151.56637 0.00000 AVER PRESS> 0.00000 -170.92706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 538.00000 0.38718 8.28290 8.52108 10.03163 FLUC PROP> 0.65697 0.06292 8.05857 0.42124 263.90863 FLUC INTERN> 6.03179 7.27786 0.00000 4.33226 4.49854 FLUC EXTERN> 7.41043 7.77731 0.00000 1.27769 0.00000 FLUC PRESS> 0.00000 175.93909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.03520617E-05 -9.03520617E-05 E AT STEP 0 : -992.59227 -992.59227 CORR. COEFFICIENT : -0.41453696 -0.41453696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97952 244.82130 -1239.80082 296.50947 DYNA PROP> 21.41666 -992.00762 251.92016 2.97190 156.07882 DYNA INTERN> 76.40471 114.86519 0.00000 37.95005 39.60060 DYNA EXTERN> -162.94387 -1193.40210 0.00000 -152.27539 0.00000 DYNA PRESS> 0.00000 -104.05255 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 -995.34457 245.03527 -1240.37985 296.76861 DYNA PROP> 21.22794 -992.50420 251.84635 2.84037 333.71094 DYNA INTERN> 87.51302 109.14633 0.00000 35.72727 33.62049 DYNA EXTERN> -180.83985 -1175.99366 0.00000 -149.55345 0.00000 DYNA PRESS> 0.00000 -222.47396 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 -994.43542 230.46811 -1224.90353 279.12594 DYNA PROP> 21.87792 -992.43364 237.99566 2.00177 589.93226 DYNA INTERN> 82.77652 117.69387 0.00000 46.10332 32.79963 DYNA EXTERN> -182.18019 -1176.53976 0.00000 -145.55692 0.00000 DYNA PRESS> 0.00000 -393.28817 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> 269200 538.40000 -994.43542 230.46811 -1224.90353 279.12594 DYNA PROP> 21.87792 -990.16563 237.99566 4.26979 589.93226 DYNA INTERN> 82.77652 117.69387 0.00000 46.10332 32.79963 DYNA EXTERN> -182.18019 -1176.53976 0.00000 -145.55692 0.00000 DYNA PRESS> 0.00000 -393.28817 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 -995.12325 251.72667 -1246.84992 304.87274 DYNA PROP> 20.51258 -992.26750 258.27655 2.85574 200.40047 DYNA INTERN> 73.43334 102.42081 0.00000 37.68502 33.26577 DYNA EXTERN> -178.25944 -1170.78849 0.00000 -144.60692 0.00000 DYNA PRESS> 0.00000 -133.60032 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 -995.04204 253.14593 -1248.18797 306.59164 DYNA PROP> 20.55067 -992.56363 259.63678 2.47841 -185.73958 DYNA INTERN> 85.66384 108.76571 0.00000 36.49335 34.15369 DYNA EXTERN> -181.83077 -1182.43832 0.00000 -148.99546 0.00000 DYNA PRESS> 0.00000 123.82639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269400 538.80000 -995.04204 253.14593 -1248.18797 306.59164 DYNA PROP> 20.55067 -993.21284 259.63678 1.82920 -185.73958 DYNA INTERN> 85.66384 108.76571 0.00000 36.49335 34.15369 DYNA EXTERN> -181.83077 -1182.43832 0.00000 -148.99546 0.00000 DYNA PRESS> 0.00000 123.82639 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 -995.26952 249.48921 -1244.75873 302.16289 DYNA PROP> 20.39745 -992.64838 256.00221 2.62114 452.30591 DYNA INTERN> 77.27701 108.31099 0.00000 39.60216 38.86029 DYNA EXTERN> -177.24226 -1181.64160 0.00000 -149.92533 0.00000 DYNA PRESS> 0.00000 -301.53728 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 -994.98749 253.39444 -1248.38193 306.89262 DYNA PROP> 21.39279 -992.79130 260.36606 2.19619 357.29757 DYNA INTERN> 79.85040 110.18216 0.00000 30.33830 31.56648 DYNA EXTERN> -166.06383 -1180.44847 0.00000 -153.80698 0.00000 DYNA PRESS> 0.00000 -238.19838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.98749 253.39444 -1248.38193 306.89262 DYNA PROP> 21.39279 -992.26288 260.36606 2.72461 357.29757 DYNA INTERN> 79.85040 110.18216 0.00000 30.33830 31.56648 DYNA EXTERN> -166.06383 -1180.44847 0.00000 -153.80698 0.00000 DYNA PRESS> 0.00000 -238.19838 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 -995.39053 236.06473 -1231.45526 285.90416 DYNA PROP> 21.39010 -992.75601 242.77210 2.63452 508.16476 DYNA INTERN> 78.98478 114.75307 0.00000 40.54006 39.12432 DYNA EXTERN> -173.55003 -1174.77849 0.00000 -156.52898 0.00000 DYNA PRESS> 0.00000 -338.77651 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 -995.25698 261.07247 -1256.32945 316.19169 DYNA PROP> 21.22560 -992.72673 267.89790 2.53025 271.41016 DYNA INTERN> 79.14197 103.07839 0.00000 44.68539 28.72368 DYNA EXTERN> -169.56794 -1188.11969 0.00000 -154.27125 0.00000 DYNA PRESS> 0.00000 -180.94011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.25698 261.07247 -1256.32945 316.19169 DYNA PROP> 21.22560 -994.44721 267.89790 0.80977 271.41016 DYNA INTERN> 79.14197 103.07839 0.00000 44.68539 28.72368 DYNA EXTERN> -169.56794 -1188.11969 0.00000 -154.27125 0.00000 DYNA PRESS> 0.00000 -180.94011 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 -995.31168 263.57148 -1258.88316 319.21829 DYNA PROP> 20.26322 -992.57303 269.97207 2.73865 -404.46034 DYNA INTERN> 71.48303 103.83829 0.00000 34.43537 39.95597 DYNA EXTERN> -171.40434 -1185.53085 0.00000 -151.66064 0.00000 DYNA PRESS> 0.00000 269.64023 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 -994.59121 245.50835 -1240.09955 297.34156 DYNA PROP> 21.57427 -992.57722 252.57660 2.01398 119.36491 DYNA INTERN> 81.27118 108.93795 0.00000 39.30006 32.47535 DYNA EXTERN> -175.30230 -1173.02038 0.00000 -153.76142 0.00000 DYNA PRESS> 0.00000 -79.57661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.90899 246.29411 -1241.20310 298.29322 AVER PROP> 21.19710 -992.58774 253.25994 2.32125 239.16864 AVER INTERN> 80.83119 111.02465 0.00000 38.20235 34.40096 AVER EXTERN> -176.40699 -1178.71776 0.00000 -150.53751 0.00000 AVER PRESS> 0.00000 -159.44576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 540.00000 0.42420 8.98687 9.25355 10.88423 FLUC PROP> 0.71536 0.14119 8.73975 0.44381 290.79652 FLUC INTERN> 6.56453 7.11206 0.00000 4.03636 4.26820 FLUC EXTERN> 7.24997 7.18344 0.00000 3.62942 0.00000 FLUC PRESS> 0.00000 193.86435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.09452963E-04 -2.09452963E-04 E AT STEP 0 : -992.48291 -992.48291 CORR. COEFFICIENT : -0.42825035 -0.42825035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.59121 245.50835 -1240.09955 297.34156 DYNA PROP> 21.57427 -993.34486 252.57660 1.24635 119.36491 DYNA INTERN> 81.27118 108.93795 0.00000 39.30006 32.47535 DYNA EXTERN> -175.30230 -1173.02038 0.00000 -153.76142 0.00000 DYNA PRESS> 0.00000 -79.57661 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 -994.96419 250.65564 -1245.61983 303.57559 DYNA PROP> 21.20614 -992.48161 257.51007 2.48258 -18.17825 DYNA INTERN> 85.58870 96.29664 0.00000 29.05148 32.50732 DYNA EXTERN> -151.24139 -1184.47165 0.00000 -153.35094 0.00000 DYNA PRESS> 0.00000 12.11883 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 -994.43943 235.42692 -1229.86635 285.13169 DYNA PROP> 21.74583 -992.64061 242.62329 1.79882 383.46886 DYNA INTERN> 87.22271 102.35767 0.00000 38.24081 40.78229 DYNA EXTERN> -173.46592 -1166.28722 0.00000 -158.71669 0.00000 DYNA PRESS> 0.00000 -255.64591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270200 540.40000 -994.43943 235.42692 -1229.86635 285.13169 DYNA PROP> 21.74583 -989.87367 242.62329 4.56576 383.46886 DYNA INTERN> 87.22271 102.35767 0.00000 38.24081 40.78229 DYNA EXTERN> -173.46592 -1166.28722 0.00000 -158.71669 0.00000 DYNA PRESS> 0.00000 -255.64591 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 -994.28468 222.74248 -1217.02716 269.76923 DYNA PROP> 21.63105 -992.64891 230.22620 1.63576 444.81028 DYNA INTERN> 90.55616 114.65736 0.00000 39.87929 43.23288 DYNA EXTERN> -168.31428 -1179.84260 0.00000 -157.19596 0.00000 DYNA PRESS> 0.00000 -296.54018 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 -995.00780 247.50970 -1242.51750 299.76546 DYNA PROP> 20.66288 -992.60652 254.27425 2.40128 257.91845 DYNA INTERN> 80.77370 110.59446 0.00000 29.91499 35.62152 DYNA EXTERN> -168.60535 -1177.05815 0.00000 -153.75867 0.00000 DYNA PRESS> 0.00000 -171.94563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.00780 247.50970 -1242.51750 299.76546 DYNA PROP> 20.66288 -991.52014 254.27425 3.48766 257.91845 DYNA INTERN> 80.77370 110.59446 0.00000 29.91499 35.62152 DYNA EXTERN> -168.60535 -1177.05815 0.00000 -153.75867 0.00000 DYNA PRESS> 0.00000 -171.94563 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 -994.58391 240.25738 -1234.84130 290.98198 DYNA PROP> 21.35614 -992.67708 247.26919 1.90684 803.06683 DYNA INTERN> 89.94969 99.87569 0.00000 33.74546 39.85345 DYNA EXTERN> -172.32439 -1173.82601 0.00000 -152.11519 0.00000 DYNA PRESS> 0.00000 -535.37789 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 -994.76923 239.08594 -1233.85516 289.56321 DYNA PROP> 21.37237 -992.63680 245.95447 2.13243 172.82994 DYNA INTERN> 78.89290 105.98645 0.00000 35.34403 37.49192 DYNA EXTERN> -166.78319 -1173.24406 0.00000 -151.54321 0.00000 DYNA PRESS> 0.00000 -115.21996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.76923 239.08594 -1233.85516 289.56321 DYNA PROP> 21.37237 -991.40761 245.95447 3.36162 172.82994 DYNA INTERN> 78.89290 105.98645 0.00000 35.34403 37.49192 DYNA EXTERN> -166.78319 -1173.24406 0.00000 -151.54321 0.00000 DYNA PRESS> 0.00000 -115.21996 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 -994.27381 219.94134 -1214.21515 266.37670 DYNA PROP> 21.57509 -992.65986 227.37461 1.61395 -177.25053 DYNA INTERN> 86.54605 124.40124 0.00000 36.45913 35.56084 DYNA EXTERN> -164.95007 -1182.77952 0.00000 -149.45283 0.00000 DYNA PRESS> 0.00000 118.16702 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 -994.90313 244.03612 -1238.93925 295.55851 DYNA PROP> 20.68451 -992.57056 250.69168 2.33258 -347.53999 DYNA INTERN> 79.16493 116.04861 0.00000 32.20449 41.58924 DYNA EXTERN> -168.95653 -1187.55224 0.00000 -151.43774 0.00000 DYNA PRESS> 0.00000 231.69332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.90313 244.03612 -1238.93925 295.55851 DYNA PROP> 20.68451 -992.93084 250.69168 1.97229 -347.53999 DYNA INTERN> 79.16493 116.04861 0.00000 32.20449 41.58924 DYNA EXTERN> -168.95653 -1187.55224 0.00000 -151.43774 0.00000 DYNA PRESS> 0.00000 231.69332 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 -994.95949 248.80828 -1243.76777 301.33820 DYNA PROP> 20.44417 -992.64511 255.42177 2.31439 -24.72401 DYNA INTERN> 63.92862 110.24386 0.00000 41.13118 40.85866 DYNA EXTERN> -170.85532 -1173.13818 0.00000 -155.93659 0.00000 DYNA PRESS> 0.00000 16.48268 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 -994.75410 245.71616 -1240.47026 297.59326 DYNA PROP> 21.40513 -992.73528 252.93321 2.01882 385.51837 DYNA INTERN> 83.39608 107.44800 0.00000 41.83082 39.34961 DYNA EXTERN> -179.96703 -1177.09025 0.00000 -155.43748 0.00000 DYNA PRESS> 0.00000 -257.01224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.88760 243.98363 -1238.87123 295.49494 AVER PROP> 20.94330 -992.61337 250.80882 2.27423 248.56928 AVER INTERN> 80.18646 109.15768 0.00000 35.50167 37.63818 AVER EXTERN> -170.56848 -1176.86851 0.00000 -153.91823 0.00000 AVER PRESS> 0.00000 -165.71285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 542.00000 0.37178 8.41341 8.65258 10.18969 FLUC PROP> 0.63764 0.06912 8.18346 0.40369 302.36098 FLUC INTERN> 6.21168 7.14747 0.00000 4.21068 4.35160 FLUC EXTERN> 7.35652 7.87745 0.00000 2.67499 0.00000 FLUC PRESS> 0.00000 201.57399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.04118722E-04 -1.04118722E-04 E AT STEP 0 : -992.56125 -992.56125 CORR. COEFFICIENT : -0.43481845 -0.43481845 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.75410 245.71616 -1240.47026 297.59326 DYNA PROP> 21.40513 -995.95317 252.93321 -1.19907 385.51837 DYNA INTERN> 83.39608 107.44800 0.00000 41.83082 39.34961 DYNA EXTERN> -179.96703 -1177.09025 0.00000 -155.43748 0.00000 DYNA PRESS> 0.00000 -257.01224 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 -994.59886 244.91239 -1239.51125 296.61978 DYNA PROP> 21.46772 -992.56414 252.24695 2.03472 787.20437 DYNA INTERN> 85.90684 116.39002 0.00000 34.44801 35.55272 DYNA EXTERN> -187.70017 -1171.11232 0.00000 -152.99635 0.00000 DYNA PRESS> 0.00000 -524.80291 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 -994.32940 235.97751 -1230.30690 285.79851 DYNA PROP> 21.92932 -992.59146 243.29360 1.73793 251.58735 DYNA INTERN> 90.93944 97.34990 0.00000 38.53635 43.22517 DYNA EXTERN> -181.70777 -1167.85566 0.00000 -150.79434 0.00000 DYNA PRESS> 0.00000 -167.72490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.32940 235.97751 -1230.30690 285.79851 DYNA PROP> 21.92932 -991.15568 243.29360 3.17372 251.58735 DYNA INTERN> 90.93944 97.34990 0.00000 38.53635 43.22517 DYNA EXTERN> -181.70777 -1167.85566 0.00000 -150.79434 0.00000 DYNA PRESS> 0.00000 -167.72490 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 -995.07532 238.27619 -1233.35152 288.58251 DYNA PROP> 20.23402 -992.50243 244.88310 2.57289 32.65807 DYNA INTERN> 73.81463 117.35801 0.00000 37.57347 35.12293 DYNA EXTERN> -170.83514 -1175.47503 0.00000 -150.91039 0.00000 DYNA PRESS> 0.00000 -21.77205 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 -995.01948 241.22019 -1236.23967 292.14807 DYNA PROP> 21.01489 -992.48674 247.97707 2.53274 347.17150 DYNA INTERN> 81.41811 101.25139 0.00000 39.71376 43.08536 DYNA EXTERN> -173.95686 -1172.44254 0.00000 -155.30890 0.00000 DYNA PRESS> 0.00000 -231.44767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.01948 241.22019 -1236.23967 292.14807 DYNA PROP> 21.01489 -992.66615 247.97707 2.35333 347.17150 DYNA INTERN> 81.41811 101.25139 0.00000 39.71376 43.08536 DYNA EXTERN> -173.95686 -1172.44254 0.00000 -155.30890 0.00000 DYNA PRESS> 0.00000 -231.44767 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 -995.34802 253.65313 -1249.00115 307.20593 DYNA PROP> 20.04197 -992.45723 259.92857 2.89079 465.87691 DYNA INTERN> 70.42552 103.50861 0.00000 42.85696 38.89946 DYNA EXTERN> -165.67415 -1182.13718 0.00000 -156.88036 0.00000 DYNA PRESS> 0.00000 -310.58461 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 -994.41992 232.80908 -1227.22900 281.96115 DYNA PROP> 21.96115 -992.68046 240.33165 1.73946 1.39526 DYNA INTERN> 86.56426 111.43676 0.00000 39.05795 33.35212 DYNA EXTERN> -165.01694 -1175.44656 0.00000 -157.17657 0.00000 DYNA PRESS> 0.00000 -0.93017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.41992 232.80908 -1227.22900 281.96115 DYNA PROP> 21.96115 -992.51345 240.33165 1.90647 1.39526 DYNA INTERN> 86.56426 111.43676 0.00000 39.05795 33.35212 DYNA EXTERN> -165.01694 -1175.44656 0.00000 -157.17657 0.00000 DYNA PRESS> 0.00000 -0.93017 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 -995.09664 254.14362 -1249.24026 307.79997 DYNA PROP> 21.04061 -992.67461 261.00092 2.42203 211.56712 DYNA INTERN> 75.05501 95.86186 0.00000 46.57865 29.02854 DYNA EXTERN> -179.17842 -1159.38104 0.00000 -157.20487 0.00000 DYNA PRESS> 0.00000 -141.04474 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 -994.74200 244.48950 -1239.23149 296.10761 DYNA PROP> 22.07883 -992.65603 251.85463 2.08597 301.61426 DYNA INTERN> 92.65733 91.81081 0.00000 44.28132 34.84944 DYNA EXTERN> -180.84278 -1168.82696 0.00000 -153.16064 0.00000 DYNA PRESS> 0.00000 -201.07617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.74200 244.48950 -1239.23149 296.10761 DYNA PROP> 22.07883 -992.58285 251.85463 2.15915 301.61426 DYNA INTERN> 92.65733 91.81081 0.00000 44.28132 34.84944 DYNA EXTERN> -180.84278 -1168.82696 0.00000 -153.16064 0.00000 DYNA PRESS> 0.00000 -201.07617 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 -995.15340 236.46447 -1231.61787 286.38829 DYNA PROP> 20.72485 -992.57974 243.19684 2.57366 -160.51205 DYNA INTERN> 74.21669 106.32560 0.00000 42.30027 37.53371 DYNA EXTERN> -156.54445 -1185.88691 0.00000 -149.56277 0.00000 DYNA PRESS> 0.00000 107.00803 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 -994.78409 238.39312 -1233.17721 288.72412 DYNA PROP> 21.28807 -992.52587 245.60972 2.25823 216.28419 DYNA INTERN> 77.66642 110.25404 0.00000 35.90433 29.74278 DYNA EXTERN> -166.70358 -1169.34170 0.00000 -150.69950 0.00000 DYNA PRESS> 0.00000 -144.18946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.89808 245.43315 -1240.33123 297.25049 AVER PROP> 21.12406 -992.57869 252.38542 2.31940 261.88701 AVER INTERN> 79.36742 108.90644 0.00000 38.86549 35.46649 AVER EXTERN> -174.13288 -1174.89361 0.00000 -153.91059 0.00000 AVER PRESS> 0.00000 -174.59134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 544.00000 0.40350 8.51349 8.76785 10.31091 FLUC PROP> 0.67622 0.07796 8.26257 0.43072 267.48102 FLUC INTERN> 6.11576 7.36816 0.00000 4.25029 4.23977 FLUC EXTERN> 7.03596 7.37350 0.00000 2.82752 0.00000 FLUC PRESS> 0.00000 178.32068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.98486950E-05 -9.98486950E-05 E AT STEP 0 : -992.52871 -992.52871 CORR. COEFFICIENT : -0.36970393 -0.36970393 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.78409 238.39312 -1233.17721 288.72412 DYNA PROP> 21.28807 -990.10056 245.60972 4.68354 216.28419 DYNA INTERN> 77.66642 110.25404 0.00000 35.90433 29.74278 DYNA EXTERN> -166.70358 -1169.34170 0.00000 -150.69950 0.00000 DYNA PRESS> 0.00000 -144.18946 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 -995.33708 257.08822 -1252.42530 311.36626 DYNA PROP> 20.31340 -992.42970 263.45176 2.90738 314.79679 DYNA INTERN> 74.47639 112.40454 0.00000 42.26715 33.72411 DYNA EXTERN> -186.87299 -1180.93700 0.00000 -147.48750 0.00000 DYNA PRESS> 0.00000 -209.86452 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 -995.03970 251.27121 -1246.31091 304.32111 DYNA PROP> 20.78816 -992.37313 257.94069 2.66658 17.73606 DYNA INTERN> 76.52170 107.40984 0.00000 37.78127 37.03520 DYNA EXTERN> -172.06115 -1187.65214 0.00000 -145.34563 0.00000 DYNA PRESS> 0.00000 -11.82404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.03970 251.27121 -1246.31091 304.32111 DYNA PROP> 20.78816 -991.18367 257.94069 3.85603 17.73606 DYNA INTERN> 76.52170 107.40984 0.00000 37.78127 37.03520 DYNA EXTERN> -172.06115 -1187.65214 0.00000 -145.34563 0.00000 DYNA PRESS> 0.00000 -11.82404 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 -995.06745 231.42237 -1226.48982 280.28167 DYNA PROP> 20.89626 -992.32694 238.11500 2.74051 134.26536 DYNA INTERN> 72.64075 122.30119 0.00000 32.51440 38.99494 DYNA EXTERN> -177.29000 -1168.87913 0.00000 -146.77196 0.00000 DYNA PRESS> 0.00000 -89.51024 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 -994.64726 232.59452 -1227.24178 281.70129 DYNA PROP> 21.76983 -992.60977 239.82201 2.03749 412.36384 DYNA INTERN> 85.37966 116.31470 0.00000 39.60702 35.24119 DYNA EXTERN> -175.99189 -1174.98532 0.00000 -152.80714 0.00000 DYNA PRESS> 0.00000 -274.90923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.64726 232.59452 -1227.24178 281.70129 DYNA PROP> 21.76983 -990.70058 239.82201 3.94667 412.36384 DYNA INTERN> 85.37966 116.31470 0.00000 39.60702 35.24119 DYNA EXTERN> -175.99189 -1174.98532 0.00000 -152.80714 0.00000 DYNA PRESS> 0.00000 -274.90923 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 -995.15703 247.99429 -1243.15131 300.35235 DYNA PROP> 21.10561 -992.58222 254.85390 2.57480 38.90264 DYNA INTERN> 70.20260 113.17890 0.00000 36.21978 37.11986 DYNA EXTERN> -171.01329 -1174.31533 0.00000 -154.54384 0.00000 DYNA PRESS> 0.00000 -25.93509 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 -995.26829 253.03690 -1248.30519 306.45959 DYNA PROP> 20.33916 -992.55274 259.75325 2.71556 -213.63975 DYNA INTERN> 65.23588 122.71235 0.00000 32.08894 38.56294 DYNA EXTERN> -181.97684 -1171.85181 0.00000 -153.07666 0.00000 DYNA PRESS> 0.00000 142.42650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26829 253.03690 -1248.30519 306.45959 DYNA PROP> 20.33916 -991.50495 259.75325 3.76334 -213.63975 DYNA INTERN> 65.23588 122.71235 0.00000 32.08894 38.56294 DYNA EXTERN> -181.97684 -1171.85181 0.00000 -153.07666 0.00000 DYNA PRESS> 0.00000 142.42650 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 -995.25615 247.97060 -1243.22675 300.32366 DYNA PROP> 21.03402 -992.46621 254.77753 2.78994 379.56684 DYNA INTERN> 80.33847 106.82253 0.00000 44.64066 34.09911 DYNA EXTERN> -164.91657 -1192.68695 0.00000 -151.52400 0.00000 DYNA PRESS> 0.00000 -253.04456 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 -995.02405 238.03324 -1233.05729 288.28827 DYNA PROP> 21.58439 -992.45566 245.23154 2.56839 649.06042 DYNA INTERN> 86.83773 119.79572 0.00000 35.21775 32.32536 DYNA EXTERN> -178.63421 -1174.48671 0.00000 -154.11294 0.00000 DYNA PRESS> 0.00000 -432.70695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272800 545.60000 -995.02405 238.03324 -1233.05729 288.28827 DYNA PROP> 21.58439 -992.03550 245.23154 2.98855 649.06042 DYNA INTERN> 86.83773 119.79572 0.00000 35.21775 32.32536 DYNA EXTERN> -178.63421 -1174.48671 0.00000 -154.11294 0.00000 DYNA PRESS> 0.00000 -432.70695 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 -994.48182 244.20169 -1238.68351 295.75904 DYNA PROP> 22.36505 -992.57992 251.94388 1.90190 429.46362 DYNA INTERN> 87.76062 107.56102 0.00000 34.00319 29.93047 DYNA EXTERN> -174.71868 -1166.56772 0.00000 -156.65241 0.00000 DYNA PRESS> 0.00000 -286.30908 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 -994.45823 242.26893 -1236.72716 293.41822 DYNA PROP> 22.56049 -992.53298 249.89211 1.92526 468.73354 DYNA INTERN> 93.10251 111.59137 0.00000 38.94244 30.53333 DYNA EXTERN> -181.74462 -1175.97973 0.00000 -153.17246 0.00000 DYNA PRESS> 0.00000 -312.48902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.87948 244.38433 -1239.26382 295.98024 AVER PROP> 21.35110 -992.52721 251.44251 2.35228 257.13800 AVER INTERN> 80.65087 111.36987 0.00000 38.21682 34.54690 AVER EXTERN> -174.58821 -1177.95274 0.00000 -151.50733 0.00000 AVER PRESS> 0.00000 -171.42533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 546.00000 0.42164 8.75038 9.01698 10.59782 FLUC PROP> 0.70379 0.08710 8.48443 0.45064 284.28985 FLUC INTERN> 6.37263 6.60163 0.00000 3.93626 4.26143 FLUC EXTERN> 6.95849 7.26697 0.00000 3.54928 0.00000 FLUC PRESS> 0.00000 189.52656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17733018E-04 -1.17733018E-04 E AT STEP 0 : -992.46828 -992.46828 CORR. COEFFICIENT : -0.39020048 -0.39020048 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45823 242.26893 -1236.72716 293.41822 DYNA PROP> 22.56049 -990.24355 249.89211 4.21468 468.73354 DYNA INTERN> 93.10251 111.59137 0.00000 38.94244 30.53333 DYNA EXTERN> -181.74462 -1175.97973 0.00000 -153.17246 0.00000 DYNA PRESS> 0.00000 -312.48902 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 -995.41894 275.64405 -1271.06299 333.83970 DYNA PROP> 20.60894 -992.40477 282.21716 3.01418 166.18741 DYNA INTERN> 78.30315 103.31167 0.00000 32.47524 22.59920 DYNA EXTERN> -176.63850 -1180.97071 0.00000 -150.14304 0.00000 DYNA PRESS> 0.00000 -110.79161 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 -994.46311 224.03021 -1218.49332 271.32884 DYNA PROP> 21.80856 -992.49221 231.44482 1.97089 222.63370 DYNA INTERN> 87.93158 117.98689 0.00000 47.23561 34.49281 DYNA EXTERN> -165.56049 -1189.18478 0.00000 -151.39494 0.00000 DYNA PRESS> 0.00000 -148.42246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46311 224.03021 -1218.49332 271.32884 DYNA PROP> 21.80856 -991.65030 231.44482 2.81280 222.63370 DYNA INTERN> 87.93158 117.98689 0.00000 47.23561 34.49281 DYNA EXTERN> -165.56049 -1189.18478 0.00000 -151.39494 0.00000 DYNA PRESS> 0.00000 -148.42246 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 -994.96211 255.51688 -1250.47899 309.46317 DYNA PROP> 20.97787 -992.40451 262.21159 2.55760 223.35001 DYNA INTERN> 76.28021 104.56872 0.00000 44.72270 26.75275 DYNA EXTERN> -170.84106 -1179.54606 0.00000 -152.41625 0.00000 DYNA PRESS> 0.00000 -148.90001 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 -995.76639 250.12958 -1245.89597 302.93846 DYNA PROP> 19.43845 -992.47579 256.01043 3.29060 267.93293 DYNA INTERN> 68.81007 115.52672 0.00000 30.36253 40.38786 DYNA EXTERN> -170.10194 -1177.31739 0.00000 -153.56382 0.00000 DYNA PRESS> 0.00000 -178.62195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.76639 250.12958 -1245.89597 302.93846 DYNA PROP> 19.43845 -992.79358 256.01043 2.97281 267.93293 DYNA INTERN> 68.81007 115.52672 0.00000 30.36253 40.38786 DYNA EXTERN> -170.10194 -1177.31739 0.00000 -153.56382 0.00000 DYNA PRESS> 0.00000 -178.62195 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 -995.30073 248.45766 -1243.75839 300.91355 DYNA PROP> 19.93738 -992.60452 254.76752 2.69622 320.18092 DYNA INTERN> 61.57120 131.12901 0.00000 37.24596 38.45460 DYNA EXTERN> -172.78100 -1185.89609 0.00000 -153.48209 0.00000 DYNA PRESS> 0.00000 -213.45395 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 -995.01468 249.79091 -1244.80559 302.52829 DYNA PROP> 20.64428 -992.62516 256.32948 2.38952 270.11623 DYNA INTERN> 69.75734 124.34270 0.00000 36.07127 30.69440 DYNA EXTERN> -168.58870 -1186.26804 0.00000 -150.81457 0.00000 DYNA PRESS> 0.00000 -180.07748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.01468 249.79091 -1244.80559 302.52829 DYNA PROP> 20.64428 -991.37516 256.32948 3.63952 270.11623 DYNA INTERN> 69.75734 124.34270 0.00000 36.07127 30.69440 DYNA EXTERN> -168.58870 -1186.26804 0.00000 -150.81457 0.00000 DYNA PRESS> 0.00000 -180.07748 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 -995.02843 255.08315 -1250.11158 308.93786 DYNA PROP> 20.17253 -992.57090 261.56884 2.45754 -186.55952 DYNA INTERN> 76.70917 109.57350 0.00000 40.89921 33.28048 DYNA EXTERN> -167.10885 -1195.10455 0.00000 -148.36053 0.00000 DYNA PRESS> 0.00000 124.37301 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 -994.53298 249.56356 -1244.09655 302.25294 DYNA PROP> 20.47826 -992.52208 256.23379 2.01091 22.96461 DYNA INTERN> 75.90950 109.97223 0.00000 41.88740 36.94539 DYNA EXTERN> -184.61715 -1175.56870 0.00000 -148.62522 0.00000 DYNA PRESS> 0.00000 -15.30974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.53298 249.56356 -1244.09655 302.25294 DYNA PROP> 20.47826 -992.89626 256.23379 1.63673 22.96461 DYNA INTERN> 75.90950 109.97223 0.00000 41.88740 36.94539 DYNA EXTERN> -184.61715 -1175.56870 0.00000 -148.62522 0.00000 DYNA PRESS> 0.00000 -15.30974 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 -994.36945 247.65701 -1242.02646 299.94386 DYNA PROP> 21.19278 -992.49343 254.41025 1.87602 486.10772 DYNA INTERN> 81.31444 117.36469 0.00000 38.36882 31.30992 DYNA EXTERN> -178.93020 -1180.20669 0.00000 -151.24742 0.00000 DYNA PRESS> 0.00000 -324.07181 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 -994.24220 241.64256 -1235.88476 292.65961 DYNA PROP> 21.00882 -992.47676 248.44683 1.76543 300.59384 DYNA INTERN> 76.38729 110.09553 0.00000 54.00108 27.75964 DYNA EXTERN> -179.49831 -1173.74269 0.00000 -150.88731 0.00000 DYNA PRESS> 0.00000 -200.39589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.79553 244.87902 -1239.67455 296.57937 AVER PROP> 21.00406 -992.53375 251.66563 2.26178 246.50080 AVER INTERN> 77.65973 111.23739 0.00000 41.70791 35.53759 AVER EXTERN> -173.92837 -1180.60159 0.00000 -151.28720 0.00000 AVER PRESS> 0.00000 -164.33387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 548.00000 0.39298 9.13202 9.37293 11.06003 FLUC PROP> 0.71555 0.10040 8.89062 0.42316 230.01219 FLUC INTERN> 6.39207 6.92287 0.00000 5.28554 4.05199 FLUC EXTERN> 5.86982 6.36303 0.00000 1.86370 0.00000 FLUC PRESS> 0.00000 153.34146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.79210584E-05 -8.79210584E-05 E AT STEP 0 : -992.48974 -992.48974 CORR. COEFFICIENT : -0.25279330 -0.25279330 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.24220 241.64256 -1235.88476 292.65961 DYNA PROP> 21.00882 -992.15986 248.44683 2.08234 300.59384 DYNA INTERN> 76.38729 110.09553 0.00000 54.00108 27.75964 DYNA EXTERN> -179.49831 -1173.74269 0.00000 -150.88731 0.00000 DYNA PRESS> 0.00000 -200.39589 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 -994.40346 232.39062 -1226.79407 281.45434 DYNA PROP> 21.28779 -992.55389 239.23566 1.84956 349.91865 DYNA INTERN> 81.25794 111.73842 0.00000 49.93974 39.78947 DYNA EXTERN> -168.49170 -1189.11336 0.00000 -151.91458 0.00000 DYNA PRESS> 0.00000 -233.27910 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 -995.47877 252.79656 -1248.27533 306.16851 DYNA PROP> 20.21683 -992.54704 258.92878 2.93173 606.42126 DYNA INTERN> 70.29197 108.10734 0.00000 42.05389 30.70387 DYNA EXTERN> -167.75828 -1176.71531 0.00000 -154.95881 0.00000 DYNA PRESS> 0.00000 -404.28084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.47877 252.79656 -1248.27533 306.16851 DYNA PROP> 20.21683 -994.78763 258.92878 0.69114 606.42126 DYNA INTERN> 70.29197 108.10734 0.00000 42.05389 30.70387 DYNA EXTERN> -167.75828 -1176.71531 0.00000 -154.95881 0.00000 DYNA PRESS> 0.00000 -404.28084 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 -995.22607 256.75756 -1251.98363 310.96578 DYNA PROP> 20.69264 -992.57729 263.21183 2.64878 310.07315 DYNA INTERN> 76.56136 101.87133 0.00000 34.52261 33.44174 DYNA EXTERN> -161.91914 -1181.92213 0.00000 -154.53940 0.00000 DYNA PRESS> 0.00000 -206.71543 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 -994.21715 235.77303 -1229.99019 285.55087 DYNA PROP> 22.22472 -992.46615 242.94693 1.75100 -237.47552 DYNA INTERN> 79.70015 119.13020 0.00000 41.18271 30.73914 DYNA EXTERN> -169.96737 -1175.80689 0.00000 -154.96814 0.00000 DYNA PRESS> 0.00000 158.31701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.21715 235.77303 -1229.99019 285.55087 DYNA PROP> 22.22472 -992.14947 242.94693 2.06769 -237.47552 DYNA INTERN> 79.70015 119.13020 0.00000 41.18271 30.73914 DYNA EXTERN> -169.96737 -1175.80689 0.00000 -154.96814 0.00000 DYNA PRESS> 0.00000 158.31701 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 -994.03473 239.41104 -1233.44577 289.95696 DYNA PROP> 22.08098 -992.32059 246.52100 1.71413 386.54941 DYNA INTERN> 79.84112 107.64405 0.00000 38.68128 43.26015 DYNA EXTERN> -175.72726 -1175.41554 0.00000 -151.72957 0.00000 DYNA PRESS> 0.00000 -257.69961 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 -995.22728 262.49994 -1257.72722 317.92053 DYNA PROP> 19.84098 -992.26838 268.37023 2.95890 174.86995 DYNA INTERN> 69.05170 108.18333 0.00000 46.75775 30.93686 DYNA EXTERN> -182.93459 -1177.64103 0.00000 -152.08124 0.00000 DYNA PRESS> 0.00000 -116.57997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.22728 262.49994 -1257.72722 317.92053 DYNA PROP> 19.84098 -993.58318 268.37023 1.64410 174.86995 DYNA INTERN> 69.05170 108.18333 0.00000 46.75775 30.93686 DYNA EXTERN> -182.93459 -1177.64103 0.00000 -152.08124 0.00000 DYNA PRESS> 0.00000 -116.57997 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 -995.53269 260.47501 -1256.00770 315.46808 DYNA PROP> 19.11903 -992.34355 266.06602 3.18913 150.99891 DYNA INTERN> 66.13922 107.15135 0.00000 42.64195 35.37907 DYNA EXTERN> -176.17793 -1180.84161 0.00000 -150.29976 0.00000 DYNA PRESS> 0.00000 -100.66594 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 -994.31968 239.71506 -1234.03473 290.32516 DYNA PROP> 20.44530 -992.28354 246.47276 2.03613 500.29113 DYNA INTERN> 74.35604 130.05580 0.00000 41.53776 35.76981 DYNA EXTERN> -192.03915 -1173.10772 0.00000 -150.60728 0.00000 DYNA PRESS> 0.00000 -333.52742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.31968 239.71506 -1234.03473 290.32516 DYNA PROP> 20.44530 -991.52386 246.47276 2.79582 500.29113 DYNA INTERN> 74.35604 130.05580 0.00000 41.53776 35.76981 DYNA EXTERN> -192.03915 -1173.10772 0.00000 -150.60728 0.00000 DYNA PRESS> 0.00000 -333.52742 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 -994.49658 243.48816 -1237.98475 294.89487 DYNA PROP> 20.44752 -992.34210 249.89259 2.15448 287.51857 DYNA INTERN> 76.89366 95.76531 0.00000 51.10827 32.09303 DYNA EXTERN> -183.76825 -1159.38090 0.00000 -150.69586 0.00000 DYNA PRESS> 0.00000 -191.67905 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 -994.28875 241.76466 -1236.05341 292.80748 DYNA PROP> 20.97381 -992.32224 248.29382 1.96651 517.50522 DYNA INTERN> 82.00827 102.84261 0.00000 42.47014 33.41426 DYNA EXTERN> -174.55674 -1174.31750 0.00000 -147.91445 0.00000 DYNA PRESS> 0.00000 -345.00348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.63067 244.51190 -1239.14256 296.13474 AVER PROP> 20.85690 -992.42684 251.12279 2.20383 257.97152 AVER INTERN> 77.58198 111.39991 0.00000 41.58509 34.61128 AVER EXTERN> -172.98649 -1178.91450 0.00000 -152.41983 0.00000 AVER PRESS> 0.00000 -171.98101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 550.00000 0.36758 8.22344 8.42937 9.95962 FLUC PROP> 0.64687 0.11494 8.02235 0.37709 232.77075 FLUC INTERN> 5.83314 7.07108 0.00000 4.40779 4.33241 FLUC EXTERN> 8.24857 6.69603 0.00000 2.04485 0.00000 FLUC PRESS> 0.00000 155.18050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21048179E-04 2.21048179E-04 E AT STEP 0 : -992.53747 -992.53747 CORR. COEFFICIENT : 0.55516289 0.55516289 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28875 241.76466 -1236.05341 292.80748 DYNA PROP> 20.97381 -992.02179 248.29382 2.26696 517.50522 DYNA INTERN> 82.00827 102.84261 0.00000 42.47014 33.41426 DYNA EXTERN> -174.55674 -1174.31750 0.00000 -147.91445 0.00000 DYNA PRESS> 0.00000 -345.00348 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 -994.21305 237.60080 -1231.81385 287.76453 DYNA PROP> 21.36467 -992.36914 244.30062 1.84390 31.89457 DYNA INTERN> 80.62986 113.95651 0.00000 33.56278 28.76413 DYNA EXTERN> -168.19633 -1176.51863 0.00000 -144.01217 0.00000 DYNA PRESS> 0.00000 -21.26305 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 -994.42043 237.74502 -1232.16546 287.93920 DYNA PROP> 19.91779 -992.25734 244.02509 2.16309 253.45665 DYNA INTERN> 74.51644 120.19560 0.00000 35.60383 26.84838 DYNA EXTERN> -164.17710 -1179.31682 0.00000 -145.83579 0.00000 DYNA PRESS> 0.00000 -168.97110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.42043 237.74502 -1232.16546 287.93920 DYNA PROP> 19.91779 -991.06870 244.02509 3.35174 253.45665 DYNA INTERN> 74.51644 120.19560 0.00000 35.60383 26.84838 DYNA EXTERN> -164.17710 -1179.31682 0.00000 -145.83579 0.00000 DYNA PRESS> 0.00000 -168.97110 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 -994.86862 264.67195 -1259.54058 320.55111 DYNA PROP> 19.70606 -992.40951 270.59319 2.45911 134.34710 DYNA INTERN> 70.76205 102.04886 0.00000 39.04024 31.02727 DYNA EXTERN> -183.49916 -1168.16902 0.00000 -150.75082 0.00000 DYNA PRESS> 0.00000 -89.56473 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 -994.03945 232.94642 -1226.98587 282.12748 DYNA PROP> 21.26155 -992.48462 239.70449 1.55483 -153.88049 DYNA INTERN> 80.36181 105.65201 0.00000 49.69615 33.01226 DYNA EXTERN> -167.81435 -1177.03552 0.00000 -150.85823 0.00000 DYNA PRESS> 0.00000 102.58700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03945 232.94642 -1226.98587 282.12748 DYNA PROP> 21.26155 -994.58949 239.70449 -0.55003 -153.88049 DYNA INTERN> 80.36181 105.65201 0.00000 49.69615 33.01226 DYNA EXTERN> -167.81435 -1177.03552 0.00000 -150.85823 0.00000 DYNA PRESS> 0.00000 102.58700 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 -994.32167 231.21478 -1225.53645 280.03026 DYNA PROP> 20.51392 -992.47539 237.75572 1.84628 380.25592 DYNA INTERN> 73.15309 129.57768 0.00000 45.80059 40.24679 DYNA EXTERN> -179.73270 -1179.79165 0.00000 -154.79025 0.00000 DYNA PRESS> 0.00000 -253.50395 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 -994.31248 232.36584 -1226.67832 281.42433 DYNA PROP> 20.89893 -992.63662 239.06488 1.67586 244.63424 DYNA INTERN> 74.45766 115.58646 0.00000 33.71236 39.19682 DYNA EXTERN> -161.54415 -1169.33526 0.00000 -158.75220 0.00000 DYNA PRESS> 0.00000 -163.08949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.31248 232.36584 -1226.67832 281.42433 DYNA PROP> 20.89893 -992.52095 239.06488 1.79153 244.63424 DYNA INTERN> 74.45766 115.58646 0.00000 33.71236 39.19682 DYNA EXTERN> -161.54415 -1169.33526 0.00000 -158.75220 0.00000 DYNA PRESS> 0.00000 -163.08949 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 -994.23265 223.05206 -1217.28471 270.14417 DYNA PROP> 20.94165 -992.50930 229.79917 1.72335 76.73341 DYNA INTERN> 81.07806 103.03961 0.00000 47.96491 35.15887 DYNA EXTERN> -156.52494 -1176.96820 0.00000 -151.03301 0.00000 DYNA PRESS> 0.00000 -51.15561 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 -994.64254 235.50602 -1230.14856 285.22749 DYNA PROP> 20.26477 -992.48612 241.77709 2.15642 351.08189 DYNA INTERN> 70.98315 110.88371 0.00000 45.93012 29.34828 DYNA EXTERN> -158.38708 -1175.43681 0.00000 -153.46993 0.00000 DYNA PRESS> 0.00000 -234.05460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.64254 235.50602 -1230.14856 285.22749 DYNA PROP> 20.26477 -992.22881 241.77709 2.41373 351.08189 DYNA INTERN> 70.98315 110.88371 0.00000 45.93012 29.34828 DYNA EXTERN> -158.38708 -1175.43681 0.00000 -153.46993 0.00000 DYNA PRESS> 0.00000 -234.05460 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 -994.56616 251.68171 -1246.24787 304.81828 DYNA PROP> 20.34256 -992.37060 257.78646 2.19556 287.82175 DYNA INTERN> 75.31810 100.78786 0.00000 44.99253 33.14319 DYNA EXTERN> -173.73390 -1178.26743 0.00000 -148.48822 0.00000 DYNA PRESS> 0.00000 -191.88117 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 -994.30963 248.09460 -1242.40423 300.47384 DYNA PROP> 20.47477 -992.34103 254.41388 1.96860 208.89983 DYNA INTERN> 74.91474 115.83828 0.00000 43.33549 35.03787 DYNA EXTERN> -180.28914 -1186.07208 0.00000 -145.16939 0.00000 DYNA PRESS> 0.00000 -139.26655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.51944 243.64149 -1238.16092 295.08056 AVER PROP> 20.29335 -992.41385 249.95785 2.10559 247.27344 AVER INTERN> 74.38324 110.98424 0.00000 42.99663 34.42661 AVER EXTERN> -172.42406 -1177.83595 0.00000 -150.69164 0.00000 AVER PRESS> 0.00000 -164.84896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 552.00000 0.32448 8.44295 8.60337 10.22548 FLUC PROP> 0.55759 0.09849 8.26622 0.33745 267.17940 FLUC INTERN> 5.55569 7.24921 0.00000 5.01117 4.11320 FLUC EXTERN> 7.72594 7.61295 0.00000 4.24332 0.00000 FLUC PRESS> 0.00000 178.11960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.83421278E-04 -1.83421278E-04 E AT STEP 0 : -992.32205 -992.32205 CORR. COEFFICIENT : -0.53759621 -0.53759621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30963 248.09460 -1242.40423 300.47384 DYNA PROP> 20.47477 -991.94484 254.41388 2.36479 208.89983 DYNA INTERN> 74.91474 115.83828 0.00000 43.33549 35.03787 DYNA EXTERN> -180.28914 -1186.07208 0.00000 -145.16939 0.00000 DYNA PRESS> 0.00000 -139.26655 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 -993.85240 221.77979 -1215.63219 268.60329 DYNA PROP> 21.51241 -992.39472 228.63157 1.45768 321.69575 DYNA INTERN> 89.85416 124.36548 0.00000 46.63964 37.55534 DYNA EXTERN> -184.42424 -1181.45576 0.00000 -148.16680 0.00000 DYNA PRESS> 0.00000 -214.46383 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 -994.40922 245.67811 -1240.08733 297.54717 DYNA PROP> 19.77358 -992.35211 252.06490 2.05711 -119.72389 DYNA INTERN> 67.86326 120.29531 0.00000 49.77825 36.13874 DYNA EXTERN> -179.70767 -1184.79352 0.00000 -149.66170 0.00000 DYNA PRESS> 0.00000 79.81593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.40922 245.67811 -1240.08733 297.54717 DYNA PROP> 19.77358 -991.12205 252.06490 3.28717 -119.72389 DYNA INTERN> 67.86326 120.29531 0.00000 49.77825 36.13874 DYNA EXTERN> -179.70767 -1184.79352 0.00000 -149.66170 0.00000 DYNA PRESS> 0.00000 79.81593 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 -994.60179 231.97540 -1226.57719 280.95146 DYNA PROP> 19.94049 -992.38435 238.20210 2.21745 133.04425 DYNA INTERN> 73.74418 116.94090 0.00000 45.51636 32.79096 DYNA EXTERN> -176.04401 -1167.21070 0.00000 -152.31487 0.00000 DYNA PRESS> 0.00000 -88.69617 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 -994.63180 255.91233 -1250.54413 309.94210 DYNA PROP> 20.08499 -992.35785 262.18331 2.27395 265.12800 DYNA INTERN> 69.98752 103.21077 0.00000 57.53126 24.68309 DYNA EXTERN> -169.97573 -1184.99099 0.00000 -150.99005 0.00000 DYNA PRESS> 0.00000 -176.75200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.63180 255.91233 -1250.54413 309.94210 DYNA PROP> 20.08499 -993.44594 262.18331 1.18586 265.12800 DYNA INTERN> 69.98752 103.21077 0.00000 57.53126 24.68309 DYNA EXTERN> -169.97573 -1184.99099 0.00000 -150.99005 0.00000 DYNA PRESS> 0.00000 -176.75200 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 -994.02203 227.99960 -1222.02163 276.13627 DYNA PROP> 21.19947 -992.46965 235.03625 1.55238 83.23685 DYNA INTERN> 77.53143 130.89679 0.00000 44.53643 34.34375 DYNA EXTERN> -172.01696 -1181.40804 0.00000 -155.90503 0.00000 DYNA PRESS> 0.00000 -55.49123 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 -994.38357 240.57175 -1234.95532 291.36272 DYNA PROP> 20.55226 -992.52595 247.31193 1.85762 118.24761 DYNA INTERN> 73.71764 114.15119 0.00000 52.47671 28.34053 DYNA EXTERN> -177.72905 -1171.33176 0.00000 -154.58058 0.00000 DYNA PRESS> 0.00000 -78.83174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38357 240.57175 -1234.95532 291.36272 DYNA PROP> 20.55226 -991.43876 247.31193 2.94481 118.24761 DYNA INTERN> 73.71764 114.15119 0.00000 52.47671 28.34053 DYNA EXTERN> -177.72905 -1171.33176 0.00000 -154.58058 0.00000 DYNA PRESS> 0.00000 -78.83174 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 -993.95449 218.13994 -1212.09443 264.19498 DYNA PROP> 21.49156 -992.55916 225.24208 1.39532 453.82710 DYNA INTERN> 84.94171 117.70941 0.00000 54.81055 36.20642 DYNA EXTERN> -178.57587 -1171.26074 0.00000 -155.92592 0.00000 DYNA PRESS> 0.00000 -302.55140 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 -994.47026 260.12056 -1254.59082 315.03880 DYNA PROP> 20.37765 -992.44561 266.58389 2.02465 200.59372 DYNA INTERN> 72.71581 107.61843 0.00000 34.06347 30.60274 DYNA EXTERN> -174.12363 -1173.46582 0.00000 -152.00182 0.00000 DYNA PRESS> 0.00000 -133.72915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47026 260.12056 -1254.59082 315.03880 DYNA PROP> 20.37765 -992.29275 266.58389 2.17751 200.59372 DYNA INTERN> 72.71581 107.61843 0.00000 34.06347 30.60274 DYNA EXTERN> -174.12363 -1173.46582 0.00000 -152.00182 0.00000 DYNA PRESS> 0.00000 -133.72915 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 -994.40512 242.98622 -1237.39134 294.28695 DYNA PROP> 20.22887 -992.42314 249.58485 1.98198 285.82954 DYNA INTERN> 73.99883 122.96620 0.00000 37.16540 32.12439 DYNA EXTERN> -179.65323 -1173.23813 0.00000 -150.75479 0.00000 DYNA PRESS> 0.00000 -190.55303 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 -994.22687 247.25202 -1241.47889 299.45337 DYNA PROP> 20.78316 -992.46420 253.91948 1.76267 40.29905 DYNA INTERN> 73.87076 112.01845 0.00000 41.61087 31.72118 DYNA EXTERN> -169.65275 -1184.94455 0.00000 -146.10285 0.00000 DYNA PRESS> 0.00000 -26.86603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.53545 244.69455 -1239.22999 296.35595 AVER PROP> 20.36656 -992.41039 251.07188 2.12506 252.23913 AVER INTERN> 75.58120 111.38821 0.00000 45.64772 34.44670 AVER EXTERN> -176.23063 -1178.40339 0.00000 -151.65980 0.00000 AVER PRESS> 0.00000 -168.15942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 554.00000 0.33657 9.04397 9.22698 10.95339 FLUC PROP> 0.58787 0.06097 8.85603 0.35946 266.66827 FLUC INTERN> 5.92491 7.28332 0.00000 5.91649 3.80986 FLUC EXTERN> 7.14537 7.45037 0.00000 2.85962 0.00000 FLUC PRESS> 0.00000 177.77885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.41746003E-05 -3.41746003E-05 E AT STEP 0 : -992.39328 -992.39328 CORR. COEFFICIENT : -0.16179862 -0.16179862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.22687 247.25202 -1241.47889 299.45337 DYNA PROP> 20.78316 -993.46259 253.91948 0.76428 40.29905 DYNA INTERN> 73.87076 112.01845 0.00000 41.61087 31.72118 DYNA EXTERN> -169.65275 -1184.94455 0.00000 -146.10285 0.00000 DYNA PRESS> 0.00000 -26.86603 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 -994.35858 228.21846 -1222.57704 276.40134 DYNA PROP> 21.19122 -992.45432 234.73833 1.90426 545.29296 DYNA INTERN> 85.38393 105.49131 0.00000 44.17530 36.76186 DYNA EXTERN> -171.16918 -1175.86749 0.00000 -147.35277 0.00000 DYNA PRESS> 0.00000 -363.52864 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 -994.58709 250.01184 -1244.59893 302.79586 DYNA PROP> 20.91709 -992.40729 256.34115 2.17980 -82.42901 DYNA INTERN> 79.29893 103.06518 0.00000 37.63633 34.59499 DYNA EXTERN> -171.85648 -1179.83486 0.00000 -147.50302 0.00000 DYNA PRESS> 0.00000 54.95267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58709 250.01184 -1244.59893 302.79586 DYNA PROP> 20.91709 -991.84899 256.34115 2.73810 -82.42901 DYNA INTERN> 79.29893 103.06518 0.00000 37.63633 34.59499 DYNA EXTERN> -171.85648 -1179.83486 0.00000 -147.50302 0.00000 DYNA PRESS> 0.00000 54.95267 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 -994.25327 240.10494 -1234.35822 290.79736 DYNA PROP> 20.76759 -992.42135 246.71106 1.83193 112.12100 DYNA INTERN> 77.37137 114.24853 0.00000 37.36340 34.52150 DYNA EXTERN> -167.45270 -1177.87031 0.00000 -152.54000 0.00000 DYNA PRESS> 0.00000 -74.74733 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 -994.09799 236.98736 -1231.08535 287.02157 DYNA PROP> 21.67749 -992.34328 243.89717 1.75472 275.06600 DYNA INTERN> 94.64807 103.25686 0.00000 38.27580 35.34669 DYNA EXTERN> -163.20262 -1187.25525 0.00000 -152.15490 0.00000 DYNA PRESS> 0.00000 -183.37733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.09799 236.98736 -1231.08535 287.02157 DYNA PROP> 21.67749 -991.74349 243.89717 2.35451 275.06600 DYNA INTERN> 94.64807 103.25686 0.00000 38.27580 35.34669 DYNA EXTERN> -163.20262 -1187.25525 0.00000 -152.15490 0.00000 DYNA PRESS> 0.00000 -183.37733 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 -995.05740 259.59157 -1254.64897 314.39812 DYNA PROP> 19.89878 -992.33074 265.62661 2.72666 980.51702 DYNA INTERN> 79.20348 101.93635 0.00000 47.20590 33.61487 DYNA EXTERN> -183.19194 -1178.82753 0.00000 -154.59010 0.00000 DYNA PRESS> 0.00000 -653.67802 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 -994.17374 236.59841 -1230.77215 286.55050 DYNA PROP> 21.00976 -992.40169 243.22292 1.77205 252.22571 DYNA INTERN> 86.49664 114.35342 0.00000 36.65804 33.35232 DYNA EXTERN> -172.63992 -1175.99014 0.00000 -153.00252 0.00000 DYNA PRESS> 0.00000 -168.15047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17374 236.59841 -1230.77215 286.55050 DYNA PROP> 21.00976 -993.02197 243.22292 1.15177 252.22571 DYNA INTERN> 86.49664 114.35342 0.00000 36.65804 33.35232 DYNA EXTERN> -172.63992 -1175.99014 0.00000 -153.00252 0.00000 DYNA PRESS> 0.00000 -168.15047 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 -994.13560 242.37278 -1236.50838 293.54400 DYNA PROP> 21.18941 -992.35567 248.94216 1.77993 567.62696 DYNA INTERN> 80.73869 99.67901 0.00000 52.35202 33.85497 DYNA EXTERN> -178.36580 -1170.86018 0.00000 -153.90709 0.00000 DYNA PRESS> 0.00000 -378.41797 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 -994.26608 249.81004 -1244.07612 302.55146 DYNA PROP> 20.60150 -992.39452 256.33721 1.87156 545.88492 DYNA INTERN> 78.31257 107.13540 0.00000 43.99194 38.74390 DYNA EXTERN> -180.00075 -1180.02955 0.00000 -152.22963 0.00000 DYNA PRESS> 0.00000 -363.92328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.26608 249.81004 -1244.07612 302.55146 DYNA PROP> 20.60150 -993.36128 256.33721 0.90480 545.88492 DYNA INTERN> 78.31257 107.13540 0.00000 43.99194 38.74390 DYNA EXTERN> -180.00075 -1180.02955 0.00000 -152.22963 0.00000 DYNA PRESS> 0.00000 -363.92328 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 -994.60214 249.74611 -1244.34825 302.47403 DYNA PROP> 19.72036 -992.30507 255.88457 2.29706 -55.51163 DYNA INTERN> 72.92790 105.15492 0.00000 42.52869 40.15871 DYNA EXTERN> -166.59328 -1187.04149 0.00000 -151.48370 0.00000 DYNA PRESS> 0.00000 37.00775 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 -994.94805 264.29980 -1259.24785 320.10038 DYNA PROP> 19.07108 -992.29777 270.23729 2.65028 523.45860 DYNA INTERN> 70.07721 103.20322 0.00000 40.75854 37.38806 DYNA EXTERN> -178.02996 -1182.35086 0.00000 -150.29406 0.00000 DYNA PRESS> 0.00000 -348.97240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.47437 244.26435 -1238.73873 295.83493 AVER PROP> 20.36440 -992.35117 250.63289 2.12320 250.55105 AVER INTERN> 76.92082 110.26807 0.00000 43.28918 34.81169 AVER EXTERN> -175.23020 -1177.71341 0.00000 -151.08488 0.00000 AVER PRESS> 0.00000 -167.03403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 556.00000 0.37126 8.65625 8.88906 10.48381 FLUC PROP> 0.65267 0.06931 8.42956 0.39818 258.74083 FLUC INTERN> 6.36604 7.48407 0.00000 4.91899 4.43045 FLUC EXTERN> 6.39508 5.77227 0.00000 2.30093 0.00000 FLUC PRESS> 0.00000 172.49388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27808828E-04 1.27808828E-04 E AT STEP 0 : -992.41514 -992.41514 CORR. COEFFICIENT : 0.53231182 0.53231182 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.94805 264.29980 -1259.24785 320.10038 DYNA PROP> 19.07108 -994.80953 270.23729 0.13853 523.45860 DYNA INTERN> 70.07721 103.20322 0.00000 40.75854 37.38806 DYNA EXTERN> -178.02996 -1182.35086 0.00000 -150.29406 0.00000 DYNA PRESS> 0.00000 -348.97240 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 -994.11602 233.75286 -1227.86888 283.10418 DYNA PROP> 20.73975 -992.44218 240.42451 1.67384 419.27976 DYNA INTERN> 85.85671 121.80973 0.00000 47.75494 37.57780 DYNA EXTERN> -189.84131 -1181.87958 0.00000 -149.14716 0.00000 DYNA PRESS> 0.00000 -279.51984 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 -994.74262 255.02134 -1249.76396 308.86300 DYNA PROP> 19.83276 -992.35405 261.08162 2.38857 347.49751 DYNA INTERN> 78.39459 108.29970 0.00000 43.70251 37.72660 DYNA EXTERN> -190.82136 -1178.08155 0.00000 -148.98445 0.00000 DYNA PRESS> 0.00000 -231.66501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.74262 255.02134 -1249.76396 308.86300 DYNA PROP> 19.83276 -993.98491 261.08162 0.75771 347.49751 DYNA INTERN> 78.39459 108.29970 0.00000 43.70251 37.72660 DYNA EXTERN> -190.82136 -1178.08155 0.00000 -148.98445 0.00000 DYNA PRESS> 0.00000 -231.66501 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 -994.56494 246.13363 -1240.69857 298.09886 DYNA PROP> 19.62784 -992.42151 252.32410 2.14344 200.01255 DYNA INTERN> 74.10719 107.64676 0.00000 45.81118 40.05989 DYNA EXTERN> -178.91038 -1183.29924 0.00000 -146.11397 0.00000 DYNA PRESS> 0.00000 -133.34170 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 -993.98723 241.96604 -1235.95326 293.05138 DYNA PROP> 21.09028 -992.47177 248.87515 1.51546 230.29841 DYNA INTERN> 78.44773 124.49511 0.00000 39.21344 36.23137 DYNA EXTERN> -179.72371 -1186.10651 0.00000 -148.51070 0.00000 DYNA PRESS> 0.00000 -153.53228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98723 241.96604 -1235.95326 293.05138 DYNA PROP> 21.09028 -992.24103 248.87515 1.74620 230.29841 DYNA INTERN> 78.44773 124.49511 0.00000 39.21344 36.23137 DYNA EXTERN> -179.72371 -1186.10651 0.00000 -148.51070 0.00000 DYNA PRESS> 0.00000 -153.53228 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 -994.13719 240.36469 -1234.50188 291.11194 DYNA PROP> 21.03779 -992.49301 247.27584 1.64417 595.72855 DYNA INTERN> 79.49797 124.86999 0.00000 43.88844 40.14801 DYNA EXTERN> -178.45144 -1195.09784 0.00000 -149.35701 0.00000 DYNA PRESS> 0.00000 -397.15237 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 -994.73064 242.95896 -1237.68960 294.25393 DYNA PROP> 20.24950 -992.47252 249.26494 2.25813 283.38149 DYNA INTERN> 75.33535 115.53806 0.00000 44.60979 36.59035 DYNA EXTERN> -177.27961 -1178.05078 0.00000 -154.43277 0.00000 DYNA PRESS> 0.00000 -188.92099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73064 242.95896 -1237.68960 294.25393 DYNA PROP> 20.24950 -991.17043 249.26494 3.56021 283.38149 DYNA INTERN> 75.33535 115.53806 0.00000 44.60979 36.59035 DYNA EXTERN> -177.27961 -1178.05078 0.00000 -154.43277 0.00000 DYNA PRESS> 0.00000 -188.92099 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 -994.60726 238.53192 -1233.13918 288.89223 DYNA PROP> 20.14653 -992.53119 244.86154 2.07607 498.87934 DYNA INTERN> 74.43658 109.61201 0.00000 48.79689 40.24005 DYNA EXTERN> -174.12099 -1175.30761 0.00000 -156.79610 0.00000 DYNA PRESS> 0.00000 -332.58623 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 -994.25163 238.40074 -1232.65238 288.73336 DYNA PROP> 19.86041 -992.43233 244.84242 1.81930 -132.97023 DYNA INTERN> 68.21624 111.55783 0.00000 43.65188 35.41928 DYNA EXTERN> -165.44389 -1172.03700 0.00000 -154.01672 0.00000 DYNA PRESS> 0.00000 88.64682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.25163 238.40074 -1232.65238 288.73336 DYNA PROP> 19.86041 -994.04174 244.84242 0.20989 -132.97023 DYNA INTERN> 68.21624 111.55783 0.00000 43.65188 35.41928 DYNA EXTERN> -165.44389 -1172.03700 0.00000 -154.01672 0.00000 DYNA PRESS> 0.00000 88.64682 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 -994.64218 256.94838 -1251.59056 311.19689 DYNA PROP> 19.94640 -992.42627 263.10610 2.21591 207.12578 DYNA INTERN> 80.55295 118.04189 0.00000 30.46623 32.41948 DYNA EXTERN> -172.30111 -1187.14237 0.00000 -153.62764 0.00000 DYNA PRESS> 0.00000 -138.08385 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 -994.17627 245.86691 -1240.04318 297.77584 DYNA PROP> 20.26887 -992.41011 252.31636 1.76616 465.29041 DYNA INTERN> 69.48406 123.89675 0.00000 37.48338 37.61768 DYNA EXTERN> -182.22646 -1176.33500 0.00000 -149.96359 0.00000 DYNA PRESS> 0.00000 -310.19360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.52877 245.82572 -1240.35448 297.72594 AVER PROP> 20.12221 -992.42443 252.13801 2.10434 244.26174 AVER INTERN> 75.90926 113.95419 0.00000 41.67850 35.55161 AVER EXTERN> -176.50022 -1180.46883 0.00000 -150.47900 0.00000 AVER PRESS> 0.00000 -162.84116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 558.00000 0.33601 9.11320 9.29373 11.03723 FLUC PROP> 0.57749 0.07723 8.92653 0.35551 280.27299 FLUC INTERN> 6.00679 7.39060 0.00000 4.96063 4.48047 FLUC EXTERN> 8.80217 6.71420 0.00000 3.45514 0.00000 FLUC PRESS> 0.00000 186.84866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23793758E-04 -1.23793758E-04 E AT STEP 0 : -992.36247 -992.36247 CORR. COEFFICIENT : -0.46274471 -0.46274471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17627 245.86691 -1240.04318 297.77584 DYNA PROP> 20.26887 -991.85692 252.31636 2.31935 465.29041 DYNA INTERN> 69.48406 123.89675 0.00000 37.48338 37.61768 DYNA EXTERN> -182.22646 -1176.33500 0.00000 -149.96359 0.00000 DYNA PRESS> 0.00000 -310.19360 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 -994.93542 258.62688 -1253.56230 313.22977 DYNA PROP> 19.33108 -992.38306 264.23533 2.55236 287.06053 DYNA INTERN> 74.00031 116.25125 0.00000 40.28526 34.38944 DYNA EXTERN> -178.53961 -1188.98239 0.00000 -150.96657 0.00000 DYNA PRESS> 0.00000 -191.37369 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 -994.45981 260.91516 -1255.37497 316.00115 DYNA PROP> 19.44510 -992.33653 266.91282 2.12328 210.34429 DYNA INTERN> 71.05808 113.05665 0.00000 39.59904 29.50777 DYNA EXTERN> -174.37197 -1185.65712 0.00000 -148.56743 0.00000 DYNA PRESS> 0.00000 -140.22953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45981 260.91516 -1255.37497 316.00115 DYNA PROP> 19.44510 -994.49909 266.91282 -0.03928 210.34429 DYNA INTERN> 71.05808 113.05665 0.00000 39.59904 29.50777 DYNA EXTERN> -174.37197 -1185.65712 0.00000 -148.56743 0.00000 DYNA PRESS> 0.00000 -140.22953 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 -994.06207 248.23012 -1242.29218 300.63797 DYNA PROP> 20.78883 -992.42085 254.98095 1.64122 291.80875 DYNA INTERN> 73.10759 123.71555 0.00000 34.26741 34.09516 DYNA EXTERN> -177.95907 -1181.18485 0.00000 -148.33398 0.00000 DYNA PRESS> 0.00000 -194.53916 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 -994.28757 242.56909 -1236.85666 293.78175 DYNA PROP> 20.71209 -992.47762 249.07558 1.80995 180.02645 DYNA INTERN> 73.19225 128.21960 0.00000 42.66843 33.35118 DYNA EXTERN> -174.86641 -1192.17144 0.00000 -147.25026 0.00000 DYNA PRESS> 0.00000 -120.01763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279400 558.80000 -994.28757 242.56909 -1236.85666 293.78175 DYNA PROP> 20.71209 -992.80520 249.07558 1.48236 180.02645 DYNA INTERN> 73.19225 128.21960 0.00000 42.66843 33.35118 DYNA EXTERN> -174.86641 -1192.17144 0.00000 -147.25026 0.00000 DYNA PRESS> 0.00000 -120.01763 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 -994.75038 246.53106 -1241.28144 298.58020 DYNA PROP> 19.83904 -992.36443 252.53654 2.38595 452.31225 DYNA INTERN> 78.01554 113.97405 0.00000 35.97954 33.38720 DYNA EXTERN> -182.56221 -1170.65236 0.00000 -149.42319 0.00000 DYNA PRESS> 0.00000 -301.54150 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 -994.72320 249.73641 -1244.45961 302.46228 DYNA PROP> 19.73026 -992.26655 255.75614 2.45665 262.40328 DYNA INTERN> 66.87199 110.72457 0.00000 45.89309 43.30998 DYNA EXTERN> -187.80833 -1175.66090 0.00000 -147.78999 0.00000 DYNA PRESS> 0.00000 -174.93552 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> 279600 559.20000 -994.72320 249.73641 -1244.45961 302.46228 DYNA PROP> 19.73026 -991.35439 255.75614 3.36881 262.40328 DYNA INTERN> 66.87199 110.72457 0.00000 45.89309 43.30998 DYNA EXTERN> -187.80833 -1175.66090 0.00000 -147.78999 0.00000 DYNA PRESS> 0.00000 -174.93552 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 -994.90117 257.92828 -1252.82945 312.38367 DYNA PROP> 19.22838 -992.13274 263.65829 2.76843 287.05827 DYNA INTERN> 69.99869 108.99269 0.00000 43.17373 28.78633 DYNA EXTERN> -170.04924 -1189.85014 0.00000 -143.88152 0.00000 DYNA PRESS> 0.00000 -191.37218 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 -993.11991 224.56704 -1217.68694 271.97900 DYNA PROP> 22.14554 -992.21525 232.04291 0.90466 483.70661 DYNA INTERN> 91.75266 116.73552 0.00000 43.48409 39.51787 DYNA EXTERN> -173.11445 -1191.21542 0.00000 -144.84722 0.00000 DYNA PRESS> 0.00000 -322.47107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.11991 224.56704 -1217.68694 271.97900 DYNA PROP> 22.14554 -989.86498 232.04291 3.25493 483.70661 DYNA INTERN> 91.75266 116.73552 0.00000 43.48409 39.51787 DYNA EXTERN> -173.11445 -1191.21542 0.00000 -144.84722 0.00000 DYNA PRESS> 0.00000 -322.47107 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 -994.90040 259.02570 -1253.92610 313.71278 DYNA PROP> 19.61545 -992.07698 264.88600 2.82342 331.07433 DYNA INTERN> 84.76702 102.53437 0.00000 40.37658 28.10062 DYNA EXTERN> -192.45127 -1171.27826 0.00000 -145.97515 0.00000 DYNA PRESS> 0.00000 -220.71622 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 -994.11008 254.03195 -1248.14203 307.66472 DYNA PROP> 20.63711 -992.18459 260.60995 1.92549 -20.16261 DYNA INTERN> 73.94358 97.31791 0.00000 45.09812 40.28259 DYNA EXTERN> -182.77943 -1177.55948 0.00000 -144.44533 0.00000 DYNA PRESS> 0.00000 13.44174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.38041 246.33161 -1240.71202 298.33864 AVER PROP> 20.06852 -992.29185 252.59711 2.08857 256.00486 AVER INTERN> 75.60910 114.81774 0.00000 40.46518 36.26824 AVER EXTERN> -178.94275 -1181.28128 0.00000 -147.64826 0.00000 AVER PRESS> 0.00000 -170.66991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 560.00000 0.34127 8.52626 8.74743 10.32638 FLUC PROP> 0.58433 0.12679 8.31848 0.35365 257.46032 FLUC INTERN> 5.79659 7.32392 0.00000 4.86349 4.38421 FLUC EXTERN> 7.71683 7.53958 0.00000 2.18785 0.00000 FLUC PRESS> 0.00000 171.64021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.54857988E-04 3.54857988E-04 E AT STEP 0 : -992.46945 -992.46945 CORR. COEFFICIENT : 0.80793421 0.80793421 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.11008 254.03195 -1248.14203 307.66472 DYNA PROP> 20.63711 -991.34993 260.60995 2.76015 -20.16261 DYNA INTERN> 73.94358 97.31791 0.00000 45.09812 40.28259 DYNA EXTERN> -182.77943 -1177.55948 0.00000 -144.44533 0.00000 DYNA PRESS> 0.00000 13.44174 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 -994.49312 250.59193 -1245.08504 303.49842 DYNA PROP> 20.00334 -992.13124 256.73270 2.36187 421.75725 DYNA INTERN> 75.79779 112.39093 0.00000 45.03339 33.51311 DYNA EXTERN> -189.98612 -1173.81140 0.00000 -148.02274 0.00000 DYNA PRESS> 0.00000 -281.17150 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 -994.54842 233.91309 -1228.46151 283.29824 DYNA PROP> 20.83627 -992.16676 240.30268 2.38166 337.50617 DYNA INTERN> 77.24239 109.10691 0.00000 51.88217 42.96864 DYNA EXTERN> -165.59332 -1192.71328 0.00000 -151.35502 0.00000 DYNA PRESS> 0.00000 -225.00412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54842 233.91309 -1228.46151 283.29824 DYNA PROP> 20.83627 -991.41290 240.30268 3.13552 337.50617 DYNA INTERN> 77.24239 109.10691 0.00000 51.88217 42.96864 DYNA EXTERN> -165.59332 -1192.71328 0.00000 -151.35502 0.00000 DYNA PRESS> 0.00000 -225.00412 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 -994.43694 244.51639 -1238.95333 296.14018 DYNA PROP> 19.81874 -992.14050 251.05091 2.29644 434.02225 DYNA INTERN> 69.03886 112.48624 0.00000 44.85634 39.30601 DYNA EXTERN> -178.43710 -1173.00581 0.00000 -153.19788 0.00000 DYNA PRESS> 0.00000 -289.34817 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 -994.12641 248.96778 -1243.09419 301.53138 DYNA PROP> 20.28576 -992.21299 255.57529 1.91341 473.98889 DYNA INTERN> 82.32598 113.04353 0.00000 36.62821 39.07742 DYNA EXTERN> -179.08832 -1184.64670 0.00000 -150.43431 0.00000 DYNA PRESS> 0.00000 -315.99259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.12641 248.96778 -1243.09419 301.53138 DYNA PROP> 20.28576 -990.85572 255.57529 3.27069 473.98889 DYNA INTERN> 82.32598 113.04353 0.00000 36.62821 39.07742 DYNA EXTERN> -179.08832 -1184.64670 0.00000 -150.43431 0.00000 DYNA PRESS> 0.00000 -315.99259 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 -994.40660 247.83213 -1242.23873 300.15596 DYNA PROP> 20.16799 -992.10987 254.15308 2.29673 254.18048 DYNA INTERN> 79.65856 113.48789 0.00000 36.31353 40.13196 DYNA EXTERN> -180.30987 -1182.76480 0.00000 -148.75599 0.00000 DYNA PRESS> 0.00000 -169.45365 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 -994.56493 255.98840 -1250.55332 310.03422 DYNA PROP> 20.63318 -992.20903 262.37670 2.35589 682.13308 DYNA INTERN> 82.53656 100.37798 0.00000 45.18842 39.36830 DYNA EXTERN> -188.09447 -1179.30167 0.00000 -150.62845 0.00000 DYNA PRESS> 0.00000 -454.75539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56493 255.98840 -1250.55332 310.03422 DYNA PROP> 20.63318 -992.37599 262.37670 2.18894 682.13308 DYNA INTERN> 82.53656 100.37798 0.00000 45.18842 39.36830 DYNA EXTERN> -188.09447 -1179.30167 0.00000 -150.62845 0.00000 DYNA PRESS> 0.00000 -454.75539 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 -994.25016 249.90267 -1244.15283 302.66364 DYNA PROP> 20.50757 -992.20628 256.67473 2.04388 -64.81405 DYNA INTERN> 72.72264 118.28239 0.00000 36.35604 41.58598 DYNA EXTERN> -176.05218 -1190.68956 0.00000 -146.35814 0.00000 DYNA PRESS> 0.00000 43.20936 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 -993.97975 239.88818 -1233.86793 290.53483 DYNA PROP> 21.02769 -992.19054 246.81541 1.78920 31.97871 DYNA INTERN> 82.61464 103.28542 0.00000 43.97615 46.58943 DYNA EXTERN> -172.29463 -1192.93085 0.00000 -145.10810 0.00000 DYNA PRESS> 0.00000 -21.31914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99077 OLD TEMPERATURE - 290.5348 NEW TEMPERATURE - 285.1967 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7986944 VELOCITY : 1.14126945E-14 -3.52873323E-14 8.68173551E-04 ANGULAR MOMENTUM : -43.289935 653.26864 1.92024031E-10 KINETIC ENERGY : 1.32548834E-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> 280800 561.60000 -999.49513 234.37280 -1233.86793 283.85501 DYNA PROP> 21.02769 -997.18413 241.29776 2.31099 31.20256 DYNA INTERN> 82.61464 103.28542 0.00000 43.97615 46.58943 DYNA EXTERN> -172.29463 -1192.93085 0.00000 -145.10810 0.00000 DYNA PRESS> 0.00000 -20.80170 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 -999.85719 243.03324 -1242.89043 294.34390 DYNA PROP> 20.39271 -997.90967 249.42322 1.94752 -17.90523 DYNA INTERN> 79.90382 102.45099 0.00000 39.70453 36.15270 DYNA EXTERN> -179.28506 -1173.69627 0.00000 -148.12113 0.00000 DYNA PRESS> 0.00000 11.93682 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 -999.57345 243.01203 -1242.58548 294.31821 DYNA PROP> 20.25865 -997.96271 249.76202 1.61075 346.16012 DYNA INTERN> 76.65594 110.45666 0.00000 40.88572 35.22407 DYNA EXTERN> -180.67239 -1173.08415 0.00000 -152.05133 0.00000 DYNA PRESS> 0.00000 -230.77341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.48686 246.97567 -1242.46253 299.11868 AVER PROP> 20.36028 -993.32717 253.45626 2.15969 243.66815 AVER INTERN> 76.02351 110.29102 0.00000 42.85324 38.56949 AVER EXTERN> -178.34527 -1182.78688 0.00000 -149.06765 0.00000 AVER PRESS> 0.00000 -162.44543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 562.00000 2.26884 8.76149 9.02511 10.61127 FLUC PROP> 0.60562 2.26753 8.56305 0.36993 243.51827 FLUC INTERN> 6.07715 7.71502 0.00000 4.51294 4.47421 FLUC EXTERN> 5.70925 6.99896 0.00000 2.44997 0.00000 FLUC PRESS> 0.00000 162.34552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.44994380E-03 -5.44994380E-03 E AT STEP 0 : -990.59947 -990.59947 CORR. COEFFICIENT : -0.69382245 -0.69382245 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.57345 243.01203 -1242.58548 294.31821 DYNA PROP> 20.25865 -998.04790 249.76202 1.52555 346.16012 DYNA INTERN> 76.65594 110.45666 0.00000 40.88572 35.22407 DYNA EXTERN> -180.67239 -1173.08415 0.00000 -152.05133 0.00000 DYNA PRESS> 0.00000 -230.77341 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 -1000.51493 250.73356 -1251.24849 303.66995 DYNA PROP> 19.57793 -997.95604 256.53403 2.55890 293.42859 DYNA INTERN> 72.15889 101.92757 0.00000 46.79845 34.05620 DYNA EXTERN> -182.30748 -1172.39613 0.00000 -151.48599 0.00000 DYNA PRESS> 0.00000 -195.61906 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 -999.48998 238.70108 -1238.19106 289.09711 DYNA PROP> 20.69281 -998.00341 245.25206 1.48656 160.00956 DYNA INTERN> 79.01210 116.19629 0.00000 40.72423 35.71050 DYNA EXTERN> -179.22423 -1179.43901 0.00000 -151.17095 0.00000 DYNA PRESS> 0.00000 -106.67304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.48998 238.70108 -1238.19106 289.09711 DYNA PROP> 20.69281 -996.15574 245.25206 3.33423 160.00956 DYNA INTERN> 79.01210 116.19629 0.00000 40.72423 35.71050 DYNA EXTERN> -179.22423 -1179.43901 0.00000 -151.17095 0.00000 DYNA PRESS> 0.00000 -106.67304 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 -999.98596 244.77396 -1244.75992 296.45213 DYNA PROP> 19.52925 -997.82880 250.76380 2.15716 13.04034 DYNA INTERN> 73.24412 110.27475 0.00000 48.75293 37.42714 DYNA EXTERN> -179.33455 -1185.08492 0.00000 -150.03939 0.00000 DYNA PRESS> 0.00000 -8.69356 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 -999.50335 241.54219 -1241.04554 292.53805 DYNA PROP> 20.58438 -997.87724 248.03176 1.62611 28.38201 DYNA INTERN> 82.75182 104.61882 0.00000 47.73654 34.81137 DYNA EXTERN> -183.20230 -1177.95832 0.00000 -149.80348 0.00000 DYNA PRESS> 0.00000 -18.92134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.50335 241.54219 -1241.04554 292.53805 DYNA PROP> 20.58438 -996.82106 248.03176 2.68229 28.38201 DYNA INTERN> 82.75182 104.61882 0.00000 47.73654 34.81137 DYNA EXTERN> -183.20230 -1177.95832 0.00000 -149.80348 0.00000 DYNA PRESS> 0.00000 -18.92134 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 -1000.35902 246.87937 -1247.23839 299.00205 DYNA PROP> 19.41089 -997.77828 252.46539 2.58074 398.33284 DYNA INTERN> 71.79171 98.80870 0.00000 51.20351 38.97512 DYNA EXTERN> -171.61903 -1187.29586 0.00000 -149.10255 0.00000 DYNA PRESS> 0.00000 -265.55523 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 -999.98246 255.47351 -1255.45597 309.41063 DYNA PROP> 20.25566 -997.85878 261.60683 2.12368 414.38178 DYNA INTERN> 75.08408 99.43166 0.00000 43.30849 33.17122 DYNA EXTERN> -174.28038 -1183.82194 0.00000 -148.34910 0.00000 DYNA PRESS> 0.00000 -276.25452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98246 255.47351 -1255.45597 309.41063 DYNA PROP> 20.25566 -998.25130 261.60683 1.73116 414.38178 DYNA INTERN> 75.08408 99.43166 0.00000 43.30849 33.17122 DYNA EXTERN> -174.28038 -1183.82194 0.00000 -148.34910 0.00000 DYNA PRESS> 0.00000 -276.25452 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 -999.98754 235.67605 -1235.66359 285.43341 DYNA PROP> 19.80906 -997.78859 241.70607 2.19895 42.00606 DYNA INTERN> 73.64125 110.91806 0.00000 42.68029 40.61713 DYNA EXTERN> -170.16313 -1185.04226 0.00000 -148.31492 0.00000 DYNA PRESS> 0.00000 -28.00404 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 -999.44936 233.62099 -1233.07035 282.94447 DYNA PROP> 21.37109 -997.86247 240.53319 1.58689 621.44721 DYNA INTERN> 78.54058 111.42563 0.00000 41.16093 39.17906 DYNA EXTERN> -182.86393 -1172.28544 0.00000 -148.22718 0.00000 DYNA PRESS> 0.00000 -414.29814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44936 233.62099 -1233.07035 282.94447 DYNA PROP> 21.37109 -996.42760 240.53319 3.02176 621.44721 DYNA INTERN> 78.54058 111.42563 0.00000 41.16093 39.17906 DYNA EXTERN> -182.86393 -1172.28544 0.00000 -148.22718 0.00000 DYNA PRESS> 0.00000 -414.29814 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 -1000.06584 257.74534 -1257.81118 312.16211 DYNA PROP> 20.23933 -997.89185 263.92785 2.17398 369.88461 DYNA INTERN> 76.09711 100.19871 0.00000 46.41141 31.31920 DYNA EXTERN> -185.66357 -1176.72682 0.00000 -149.44721 0.00000 DYNA PRESS> 0.00000 -246.58974 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 -1000.50807 236.24321 -1236.75129 286.12032 DYNA PROP> 19.66603 -997.78691 241.90447 2.72116 514.66679 DYNA INTERN> 73.02475 113.75419 0.00000 37.58064 37.45717 DYNA EXTERN> -166.19326 -1181.54766 0.00000 -150.82711 0.00000 DYNA PRESS> 0.00000 -343.11120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.93320 242.89200 -1242.82520 294.17284 AVER PROP> 20.09569 -997.86938 249.07929 2.06382 256.23907 AVER INTERN> 74.80095 110.43681 0.00000 41.41499 37.57471 AVER EXTERN> -178.55681 -1178.57515 0.00000 -149.92070 0.00000 AVER PRESS> 0.00000 -170.82604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 564.00000 0.32900 8.96609 9.15100 10.85907 FLUC PROP> 0.61198 0.07047 8.78830 0.35034 229.46205 FLUC INTERN> 5.72728 7.35746 0.00000 4.32114 4.10471 FLUC EXTERN> 6.14160 7.18356 0.00000 1.73425 0.00000 FLUC PRESS> 0.00000 152.97470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09957336E-04 1.09957336E-04 E AT STEP 0 : -997.92442 -997.92442 CORR. COEFFICIENT : 0.45041060 0.45041060 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.50807 236.24321 -1236.75129 286.12032 DYNA PROP> 19.66603 -997.19813 241.90447 3.30994 514.66679 DYNA INTERN> 73.02475 113.75419 0.00000 37.58064 37.45717 DYNA EXTERN> -166.19326 -1181.54766 0.00000 -150.82711 0.00000 DYNA PRESS> 0.00000 -343.11120 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 -1000.30106 239.09414 -1239.39520 289.57315 DYNA PROP> 19.32259 -997.75491 244.81079 2.54615 -14.39049 DYNA INTERN> 70.69557 114.82624 0.00000 42.55971 34.20996 DYNA EXTERN> -176.20638 -1174.38947 0.00000 -151.09083 0.00000 DYNA PRESS> 0.00000 9.59366 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 -999.88871 235.22997 -1235.11868 284.89316 DYNA PROP> 20.71895 -997.86923 241.61544 2.01948 -17.44694 DYNA INTERN> 80.53881 111.02864 0.00000 41.35307 33.77419 DYNA EXTERN> -167.33352 -1183.92354 0.00000 -150.55634 0.00000 DYNA PRESS> 0.00000 11.63129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03758 OLD TEMPERATURE - 284.8932 NEW TEMPERATURE - 306.7106 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.5767121 VELOCITY : -8.08925294E-15 -1.46794123E-14 4.93851138E-03 ANGULAR MOMENTUM : 197.88817 16.545832 -2.14174071E-10 KINETIC ENERGY : 4.28898893E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.04136 253.07732 -1235.11868 306.50854 DYNA PROP> 20.71895 -979.90826 259.46763 2.13310 -15.00378 DYNA INTERN> 80.53881 111.02864 0.00000 41.35307 33.77419 DYNA EXTERN> -167.33352 -1183.92354 0.00000 -150.55634 0.00000 DYNA PRESS> 0.00000 10.00252 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 -981.84748 245.92950 -1227.77698 297.85164 DYNA PROP> 20.93110 -979.65665 252.58172 2.19083 57.43513 DYNA INTERN> 74.72350 122.09387 0.00000 36.09417 40.80158 DYNA EXTERN> -175.52894 -1173.47614 0.00000 -152.48502 0.00000 DYNA PRESS> 0.00000 -38.29009 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 -982.05257 251.15032 -1233.20289 304.17471 DYNA PROP> 20.70367 -979.64312 257.68414 2.40945 532.20836 DYNA INTERN> 77.10132 123.05878 0.00000 39.23760 33.61422 DYNA EXTERN> -181.81442 -1171.13766 0.00000 -153.26275 0.00000 DYNA PRESS> 0.00000 -354.80557 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> 282400 564.80000 -982.05257 251.15032 -1233.20289 304.17471 DYNA PROP> 20.70367 -979.99977 257.68414 2.05280 532.20836 DYNA INTERN> 77.10132 123.05878 0.00000 39.23760 33.61422 DYNA EXTERN> -181.81442 -1171.13766 0.00000 -153.26275 0.00000 DYNA PRESS> 0.00000 -354.80557 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 -981.80235 253.24932 -1235.05167 306.71686 DYNA PROP> 21.03433 -979.60454 260.25892 2.19781 246.66411 DYNA INTERN> 74.20904 125.71488 0.00000 37.93120 33.16728 DYNA EXTERN> -182.50114 -1173.42744 0.00000 -150.14549 0.00000 DYNA PRESS> 0.00000 -164.44274 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 -981.71003 254.05277 -1235.76280 307.68994 DYNA PROP> 21.29874 -979.56971 261.08336 2.14032 141.67689 DYNA INTERN> 75.68978 111.62501 0.00000 40.99317 36.26244 DYNA EXTERN> -171.36479 -1180.06320 0.00000 -148.90522 0.00000 DYNA PRESS> 0.00000 -94.45126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98130 OLD TEMPERATURE - 307.6899 NEW TEMPERATURE - 296.2895 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.6484323 VELOCITY : 1.93714858E-15 -1.11155968E-15 -7.49606583E-03 ANGULAR MOMENTUM : -68.575258 4.0076722 3.03635695E-10 KINETIC ENERGY : 9.88165285E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.23794 244.52487 -1235.76280 296.15045 DYNA PROP> 21.29874 -988.89019 251.55293 2.34774 140.48925 DYNA INTERN> 75.68978 111.62501 0.00000 40.99317 36.26244 DYNA EXTERN> -171.36479 -1180.06320 0.00000 -148.90522 0.00000 DYNA PRESS> 0.00000 -93.65950 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 -991.32316 228.80243 -1220.12560 277.10860 DYNA PROP> 21.35662 -989.18654 235.78255 2.13662 108.34840 DYNA INTERN> 81.33255 123.92667 0.00000 49.09906 42.04536 DYNA EXTERN> -182.73990 -1185.43982 0.00000 -148.34952 0.00000 DYNA PRESS> 0.00000 -72.23227 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 -991.97011 252.49920 -1244.46930 305.80836 DYNA PROP> 20.42873 -989.22641 258.73157 2.74370 250.71070 DYNA INTERN> 76.94434 118.76646 0.00000 38.81702 32.56009 DYNA EXTERN> -188.35045 -1173.95655 0.00000 -149.25022 0.00000 DYNA PRESS> 0.00000 -167.14047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.97011 252.49920 -1244.46930 305.80836 DYNA PROP> 20.42873 -991.96749 258.73157 0.00262 250.71070 DYNA INTERN> 76.94434 118.76646 0.00000 38.81702 32.56009 DYNA EXTERN> -188.35045 -1173.95655 0.00000 -149.25022 0.00000 DYNA PRESS> 0.00000 -167.14047 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 -991.19817 251.06053 -1242.25870 304.06596 DYNA PROP> 21.23084 -989.21921 257.92983 1.97896 271.30081 DYNA INTERN> 78.59354 108.15332 0.00000 47.11080 35.62346 DYNA EXTERN> -177.56562 -1186.39204 0.00000 -147.78217 0.00000 DYNA PRESS> 0.00000 -180.86721 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 -991.13961 243.53721 -1234.67682 294.95427 DYNA PROP> 21.40130 -989.20901 250.34470 1.93060 473.47460 DYNA INTERN> 91.65995 115.20285 0.00000 40.85467 29.47142 DYNA EXTERN> -182.42263 -1180.94859 0.00000 -148.49449 0.00000 DYNA PRESS> 0.00000 -315.64974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.31186 248.05395 -1237.36581 300.42461 AVER PROP> 20.87696 -987.09671 254.70160 2.21515 255.86435 AVER INTERN> 79.91511 112.99439 0.00000 40.53474 36.01981 AVER EXTERN> -176.53343 -1180.49319 0.00000 -149.80325 0.00000 AVER PRESS> 0.00000 -170.57624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 566.00000 6.80422 9.38535 9.22253 11.36684 FLUC PROP> 0.66777 6.85149 9.32386 0.37493 267.10703 FLUC INTERN> 6.18776 6.97890 0.00000 4.80035 4.67899 FLUC EXTERN> 7.73788 6.42236 0.00000 1.89660 0.00000 FLUC PRESS> 0.00000 178.07135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.67752017E-03 3.67752017E-03 E AT STEP 0 : -988.93731 -988.93731 CORR. COEFFICIENT : 0.15494567 0.15494567 VELOCITIES HAVE BEEN SCALED - 0.98595 OLD TEMPERATURE - 294.9543 NEW TEMPERATURE - 286.7214 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.6439892 VELOCITY : 1.35536164E-14 3.64529485E-15 -5.26478676E-04 ANGULAR MOMENTUM : -71.580936 52.919093 -4.36194576E-10 KINETIC ENERGY : 4.87443608E-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> 283000 566.00000 -997.96739 236.70943 -1234.67682 286.68496 DYNA PROP> 21.40130 -995.69594 243.51541 2.27145 472.71320 DYNA INTERN> 91.65995 115.20285 0.00000 40.85467 29.47142 DYNA EXTERN> -182.42263 -1180.94859 0.00000 -148.49449 0.00000 DYNA PRESS> 0.00000 -315.14213 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 -997.98547 229.36420 -1227.34966 277.78896 DYNA PROP> 21.67104 -996.23737 236.20047 1.74810 480.18508 DYNA INTERN> 87.98466 118.42735 0.00000 39.10578 34.09891 DYNA EXTERN> -174.43607 -1180.01092 0.00000 -152.51937 0.00000 DYNA PRESS> 0.00000 -320.12338 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 -998.04746 249.92577 -1247.97323 302.69162 DYNA PROP> 20.71634 -996.27815 256.61753 1.76931 -421.12922 DYNA INTERN> 73.95869 112.19788 0.00000 33.48297 38.66821 DYNA EXTERN> -180.50214 -1175.79546 0.00000 -149.98338 0.00000 DYNA PRESS> 0.00000 280.75281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04746 249.92577 -1247.97323 302.69162 DYNA PROP> 20.71634 -995.23181 256.61753 2.81565 -421.12922 DYNA INTERN> 73.95869 112.19788 0.00000 33.48297 38.66821 DYNA EXTERN> -180.50214 -1175.79546 0.00000 -149.98338 0.00000 DYNA PRESS> 0.00000 280.75281 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 -998.65758 252.14885 -1250.80643 305.38405 DYNA PROP> 20.14445 -996.21411 258.31954 2.44347 620.88152 DYNA INTERN> 71.84791 113.66943 0.00000 39.31514 42.48483 DYNA EXTERN> -180.34695 -1187.02809 0.00000 -150.74869 0.00000 DYNA PRESS> 0.00000 -413.92102 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 -998.72579 249.20623 -1247.93203 301.82017 DYNA PROP> 19.93812 -996.12546 255.23096 2.60034 443.36553 DYNA INTERN> 70.58417 112.67795 0.00000 40.40494 31.03871 DYNA EXTERN> -184.31114 -1169.65708 0.00000 -148.66958 0.00000 DYNA PRESS> 0.00000 -295.57702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72579 249.20623 -1247.93203 301.82017 DYNA PROP> 19.93812 -995.46284 255.23096 3.26295 443.36553 DYNA INTERN> 70.58417 112.67795 0.00000 40.40494 31.03871 DYNA EXTERN> -184.31114 -1169.65708 0.00000 -148.66958 0.00000 DYNA PRESS> 0.00000 -295.57702 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 -998.74863 250.89033 -1249.63896 303.85983 DYNA PROP> 20.37238 -996.10701 257.08607 2.64161 337.89676 DYNA INTERN> 84.12770 102.54177 0.00000 38.00917 27.93848 DYNA EXTERN> -180.35177 -1172.80305 0.00000 -149.10126 0.00000 DYNA PRESS> 0.00000 -225.26451 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 -998.72472 245.53599 -1244.26070 297.37504 DYNA PROP> 20.02454 -996.14210 251.82171 2.58262 68.68717 DYNA INTERN> 73.96272 105.27315 0.00000 39.14937 38.04141 DYNA EXTERN> -174.53182 -1175.66939 0.00000 -150.48614 0.00000 DYNA PRESS> 0.00000 -45.79144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72472 245.53599 -1244.26070 297.37504 DYNA PROP> 20.02454 -996.71734 251.82171 2.00737 68.68717 DYNA INTERN> 73.96272 105.27315 0.00000 39.14937 38.04141 DYNA EXTERN> -174.53182 -1175.66939 0.00000 -150.48614 0.00000 DYNA PRESS> 0.00000 -45.79144 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 -998.31976 239.50811 -1237.82787 290.07453 DYNA PROP> 20.36202 -996.23604 246.07523 2.08372 -121.51420 DYNA INTERN> 72.60723 116.48223 0.00000 42.12445 36.36822 DYNA EXTERN> -166.88627 -1189.52371 0.00000 -149.00002 0.00000 DYNA PRESS> 0.00000 81.00947 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 -998.66271 242.46068 -1241.12339 293.65045 DYNA PROP> 20.78814 -996.16239 248.93856 2.50031 595.20159 DYNA INTERN> 81.75255 105.94880 0.00000 47.87238 32.16515 DYNA EXTERN> -178.20632 -1177.60178 0.00000 -153.05418 0.00000 DYNA PRESS> 0.00000 -396.80106 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> 283800 567.60000 -998.66271 242.46068 -1241.12339 293.65045 DYNA PROP> 20.78814 -995.45121 248.93856 3.21149 595.20159 DYNA INTERN> 81.75255 105.94880 0.00000 47.87238 32.16515 DYNA EXTERN> -178.20632 -1177.60178 0.00000 -153.05418 0.00000 DYNA PRESS> 0.00000 -396.80106 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 -998.84213 254.23547 -1253.07760 307.91121 DYNA PROP> 20.04550 -996.23109 260.47860 2.61104 423.30675 DYNA INTERN> 70.47770 101.87714 0.00000 41.15084 34.91513 DYNA EXTERN> -170.60915 -1177.54797 0.00000 -153.34129 0.00000 DYNA PRESS> 0.00000 -282.20450 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 -998.03518 230.65152 -1228.68669 279.34807 DYNA PROP> 22.06152 -996.20179 237.82907 1.83339 134.83376 DYNA INTERN> 75.42865 128.61198 0.00000 41.34673 31.80431 DYNA EXTERN> -175.37386 -1179.88957 0.00000 -150.61494 0.00000 DYNA PRESS> 0.00000 -89.88918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.38028 243.43769 -1241.81798 294.83374 AVER PROP> 20.67358 -996.19725 249.98668 2.18303 247.02421 AVER INTERN> 78.45294 109.26057 0.00000 40.77160 35.74347 AVER EXTERN> -176.73420 -1178.93137 0.00000 -150.38098 0.00000 AVER PRESS> 0.00000 -164.68281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 568.00000 0.33107 8.19340 8.40096 9.92325 FLUC PROP> 0.62571 0.05410 8.00853 0.35634 259.14009 FLUC INTERN> 5.80217 6.71363 0.00000 4.78471 4.46680 FLUC EXTERN> 5.93271 6.47945 0.00000 1.86979 0.00000 FLUC PRESS> 0.00000 172.76006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.31998683E-05 -4.31998683E-05 E AT STEP 0 : -996.17563 -996.17563 CORR. COEFFICIENT : -0.23052864 -0.23052864 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03518 230.65152 -1228.68669 279.34807 DYNA PROP> 22.06152 -993.77503 237.82907 4.26015 134.83376 DYNA INTERN> 75.42865 128.61198 0.00000 41.34673 31.80431 DYNA EXTERN> -175.37386 -1179.88957 0.00000 -150.61494 0.00000 DYNA PRESS> 0.00000 -89.88918 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 -998.98144 251.16415 -1250.14559 304.19145 DYNA PROP> 20.37737 -996.13827 257.48592 2.84317 -175.72241 DYNA INTERN> 69.12247 109.84163 0.00000 47.70572 38.11506 DYNA EXTERN> -171.02650 -1189.08803 0.00000 -154.81593 0.00000 DYNA PRESS> 0.00000 117.14827 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 -998.36087 237.01816 -1235.37903 287.05887 DYNA PROP> 21.44219 -996.20848 244.01164 2.15239 371.92612 DYNA INTERN> 81.86949 108.40424 0.00000 48.99956 38.40475 DYNA EXTERN> -180.63396 -1177.19335 0.00000 -155.22977 0.00000 DYNA PRESS> 0.00000 -247.95075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.36087 237.01816 -1235.37903 287.05887 DYNA PROP> 21.44219 -995.65197 244.01164 2.70890 371.92612 DYNA INTERN> 81.86949 108.40424 0.00000 48.99956 38.40475 DYNA EXTERN> -180.63396 -1177.19335 0.00000 -155.22977 0.00000 DYNA PRESS> 0.00000 -247.95075 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 -998.21614 237.06190 -1235.27804 287.11185 DYNA PROP> 21.73506 -996.07967 243.91419 2.13647 184.35578 DYNA INTERN> 91.48118 99.39850 0.00000 54.48421 35.10133 DYNA EXTERN> -189.38571 -1174.91554 0.00000 -151.44201 0.00000 DYNA PRESS> 0.00000 -122.90385 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 -998.77416 253.67650 -1252.45066 307.23422 DYNA PROP> 20.81660 -996.02687 260.09171 2.74730 553.14757 DYNA INTERN> 85.64560 95.43955 0.00000 38.40424 39.59649 DYNA EXTERN> -174.48565 -1189.04396 0.00000 -148.00693 0.00000 DYNA PRESS> 0.00000 -368.76505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77416 253.67650 -1252.45066 307.23422 DYNA PROP> 20.81660 -998.28855 260.09171 0.48561 553.14757 DYNA INTERN> 85.64560 95.43955 0.00000 38.40424 39.59649 DYNA EXTERN> -174.48565 -1189.04396 0.00000 -148.00693 0.00000 DYNA PRESS> 0.00000 -368.76505 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 -998.66676 256.82784 -1255.49461 311.05090 DYNA PROP> 20.69834 -995.91671 263.35536 2.75005 166.74886 DYNA INTERN> 72.05646 112.41293 0.00000 33.77929 36.48738 DYNA EXTERN> -178.30482 -1186.62141 0.00000 -145.30444 0.00000 DYNA PRESS> 0.00000 -111.16591 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 -998.07928 229.16106 -1227.24034 277.54294 DYNA PROP> 22.20904 -996.13344 236.29478 1.94584 43.88375 DYNA INTERN> 90.97482 115.79794 0.00000 38.07444 37.47110 DYNA EXTERN> -182.18548 -1178.44590 0.00000 -148.92726 0.00000 DYNA PRESS> 0.00000 -29.25583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.07928 229.16106 -1227.24034 277.54294 DYNA PROP> 22.20904 -996.53314 236.29478 1.54614 43.88375 DYNA INTERN> 90.97482 115.79794 0.00000 38.07444 37.47110 DYNA EXTERN> -182.18548 -1178.44590 0.00000 -148.92726 0.00000 DYNA PRESS> 0.00000 -29.25583 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 -998.73049 266.63960 -1265.37009 322.93418 DYNA PROP> 20.59992 -996.14669 273.10184 2.58379 329.53114 DYNA INTERN> 83.36605 101.96659 0.00000 39.26061 35.38005 DYNA EXTERN> -186.71092 -1188.95152 0.00000 -149.68095 0.00000 DYNA PRESS> 0.00000 -219.68742 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 -998.70914 244.34595 -1243.05509 295.93375 DYNA PROP> 20.62927 -996.14137 250.77483 2.56777 266.18033 DYNA INTERN> 68.97456 112.70228 0.00000 39.17317 48.48812 DYNA EXTERN> -174.20172 -1189.77593 0.00000 -148.41557 0.00000 DYNA PRESS> 0.00000 -177.45355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.70914 244.34595 -1243.05509 295.93375 DYNA PROP> 20.62927 -994.31520 250.77483 4.39395 266.18033 DYNA INTERN> 68.97456 112.70228 0.00000 39.17317 48.48812 DYNA EXTERN> -174.20172 -1189.77593 0.00000 -148.41557 0.00000 DYNA PRESS> 0.00000 -177.45355 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 -998.75593 241.87542 -1240.63135 292.94163 DYNA PROP> 21.01973 -996.26748 248.37668 2.48845 351.59740 DYNA INTERN> 80.36148 107.06846 0.00000 40.35651 41.50487 DYNA EXTERN> -183.99749 -1176.58146 0.00000 -149.34373 0.00000 DYNA PRESS> 0.00000 -234.39827 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 -998.58170 247.27823 -1245.85993 299.48511 DYNA PROP> 21.19611 -996.22381 253.95618 2.35789 150.63613 DYNA INTERN> 75.97595 107.98383 0.00000 36.16271 46.39361 DYNA EXTERN> -174.43779 -1189.06720 0.00000 -148.87104 0.00000 DYNA PRESS> 0.00000 -100.42409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.41170 244.42592 -1242.83762 296.03062 AVER PROP> 21.23176 -996.13662 251.25160 2.27507 251.36551 AVER INTERN> 80.42729 107.78462 0.00000 42.10027 36.18366 AVER EXTERN> -177.61598 -1181.69840 0.00000 -150.01908 0.00000 AVER PRESS> 0.00000 -167.57701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 570.00000 0.39207 8.26394 8.49078 10.00868 FLUC PROP> 0.66294 0.11306 8.03015 0.41570 278.67795 FLUC INTERN> 6.36842 7.45958 0.00000 5.51095 4.20204 FLUC EXTERN> 6.69240 5.37913 0.00000 3.00105 0.00000 FLUC PRESS> 0.00000 185.78530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01659646E-04 -1.01659646E-04 E AT STEP 0 : -996.08574 -996.08574 CORR. COEFFICIENT : -0.25956613 -0.25956613 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58170 247.27823 -1245.85993 299.48511 DYNA PROP> 21.19611 -995.98499 253.95618 2.59672 150.63613 DYNA INTERN> 75.97595 107.98383 0.00000 36.16271 46.39361 DYNA EXTERN> -174.43779 -1189.06720 0.00000 -148.87104 0.00000 DYNA PRESS> 0.00000 -100.42409 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 -998.94793 241.83849 -1240.78641 292.89690 DYNA PROP> 20.59447 -996.03534 248.13849 2.91259 -499.25357 DYNA INTERN> 72.98946 114.69408 0.00000 50.87464 35.81569 DYNA EXTERN> -178.88297 -1189.30589 0.00000 -146.97142 0.00000 DYNA PRESS> 0.00000 332.83572 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 -997.87688 240.58350 -1238.46038 291.37696 DYNA PROP> 22.07526 -996.15966 247.97088 1.71722 -169.87175 DYNA INTERN> 80.25538 114.99782 0.00000 35.18313 40.58471 DYNA EXTERN> -175.62011 -1188.50286 0.00000 -145.35846 0.00000 DYNA PRESS> 0.00000 113.24784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285200 570.40000 -997.87688 240.58350 -1238.46038 291.37696 DYNA PROP> 22.07526 -996.30711 247.97088 1.56977 -169.87175 DYNA INTERN> 80.25538 114.99782 0.00000 35.18313 40.58471 DYNA EXTERN> -175.62011 -1188.50286 0.00000 -145.35846 0.00000 DYNA PRESS> 0.00000 113.24784 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 -998.59288 245.49508 -1244.08797 297.32550 DYNA PROP> 20.99713 -996.18939 252.19310 2.40349 83.65422 DYNA INTERN> 78.34995 104.73456 0.00000 47.39280 34.52926 DYNA EXTERN> -172.57015 -1189.04470 0.00000 -147.47970 0.00000 DYNA PRESS> 0.00000 -55.76948 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 -998.20129 235.52008 -1233.72137 285.24451 DYNA PROP> 21.24262 -996.16537 242.41674 2.03592 533.48769 DYNA INTERN> 81.21580 113.57847 0.00000 34.32900 33.84153 DYNA EXTERN> -171.74754 -1176.40456 0.00000 -148.53407 0.00000 DYNA PRESS> 0.00000 -355.65846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20129 235.52008 -1233.72137 285.24451 DYNA PROP> 21.24262 -997.23442 242.41674 0.96687 533.48769 DYNA INTERN> 81.21580 113.57847 0.00000 34.32900 33.84153 DYNA EXTERN> -171.74754 -1176.40456 0.00000 -148.53407 0.00000 DYNA PRESS> 0.00000 -355.65846 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 -998.33353 240.09581 -1238.42934 290.78630 DYNA PROP> 21.26195 -996.15764 247.06544 2.17589 -88.38939 DYNA INTERN> 76.11450 112.43899 0.00000 44.23995 40.10932 DYNA EXTERN> -170.31872 -1188.99078 0.00000 -152.02260 0.00000 DYNA PRESS> 0.00000 58.92626 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 -997.99772 228.12762 -1226.12534 276.29132 DYNA PROP> 21.62948 -996.18524 235.47961 1.81248 185.76022 DYNA INTERN> 75.35534 122.59739 0.00000 34.61712 43.11033 DYNA EXTERN> -184.50191 -1164.11564 0.00000 -153.18798 0.00000 DYNA PRESS> 0.00000 -123.84015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.99772 228.12762 -1226.12534 276.29132 DYNA PROP> 21.62948 -999.67566 235.47961 -1.67794 185.76022 DYNA INTERN> 75.35534 122.59739 0.00000 34.61712 43.11033 DYNA EXTERN> -184.50191 -1164.11564 0.00000 -153.18798 0.00000 DYNA PRESS> 0.00000 -123.84015 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 -998.26954 238.86263 -1237.13217 289.29276 DYNA PROP> 21.88290 -996.17602 246.12918 2.09352 277.60042 DYNA INTERN> 83.38548 119.84344 0.00000 37.97035 32.81100 DYNA EXTERN> -182.22935 -1176.41471 0.00000 -152.49839 0.00000 DYNA PRESS> 0.00000 -185.06695 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 -998.49284 250.46081 -1248.95365 303.33963 DYNA PROP> 20.99519 -996.07441 257.47714 2.41843 265.12741 DYNA INTERN> 75.29064 102.94039 0.00000 39.42381 41.03727 DYNA EXTERN> -174.27145 -1184.62556 0.00000 -148.74874 0.00000 DYNA PRESS> 0.00000 -176.75161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49284 250.46081 -1248.95365 303.33963 DYNA PROP> 20.99519 -996.16559 257.47714 2.32725 265.12741 DYNA INTERN> 75.29064 102.94039 0.00000 39.42381 41.03727 DYNA EXTERN> -174.27145 -1184.62556 0.00000 -148.74874 0.00000 DYNA PRESS> 0.00000 -176.75161 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 -998.67897 250.39322 -1249.07219 303.25776 DYNA PROP> 21.21413 -996.04933 257.07891 2.62964 -86.01660 DYNA INTERN> 80.76061 91.80450 0.00000 40.67117 33.32840 DYNA EXTERN> -171.87631 -1174.96210 0.00000 -148.79847 0.00000 DYNA PRESS> 0.00000 57.34440 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 -999.02454 256.61892 -1255.64346 310.79787 DYNA PROP> 20.08991 -995.99078 262.91374 3.03376 -177.87999 DYNA INTERN> 61.77401 115.10810 0.00000 40.73856 42.08187 DYNA EXTERN> -184.04965 -1185.92124 0.00000 -145.37510 0.00000 DYNA PRESS> 0.00000 118.58666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.41932 242.99851 -1241.41783 294.30183 AVER PROP> 21.24764 -996.11904 249.90040 2.30028 256.71700 AVER INTERN> 79.26434 111.46216 0.00000 40.34660 36.29632 AVER EXTERN> -180.53149 -1178.58271 0.00000 -149.67304 0.00000 AVER PRESS> 0.00000 -171.14467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 572.00000 0.38259 8.23028 8.47454 9.96791 FLUC PROP> 0.64935 0.06573 7.96608 0.41567 232.34026 FLUC INTERN> 6.09641 7.65251 0.00000 4.55990 3.99741 FLUC EXTERN> 7.07671 8.65317 0.00000 2.37758 0.00000 FLUC PRESS> 0.00000 154.89351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.01852614E-05 8.01852614E-05 E AT STEP 0 : -996.15917 -996.15917 CORR. COEFFICIENT : 0.35214951 0.35214951 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.02454 256.61892 -1255.64346 310.79787 DYNA PROP> 20.08991 -998.43283 262.91374 0.59171 -177.87999 DYNA INTERN> 61.77401 115.10810 0.00000 40.73856 42.08187 DYNA EXTERN> -184.04965 -1185.92124 0.00000 -145.37510 0.00000 DYNA PRESS> 0.00000 118.58666 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 -998.29271 236.73105 -1235.02376 286.71115 DYNA PROP> 21.11249 -996.04013 243.63477 2.25258 440.75984 DYNA INTERN> 83.38222 122.57506 0.00000 40.73600 33.34119 DYNA EXTERN> -181.16719 -1188.66384 0.00000 -145.22722 0.00000 DYNA PRESS> 0.00000 -293.83989 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 -998.06365 229.28760 -1227.35125 277.69619 DYNA PROP> 21.55643 -996.10959 236.59082 1.95406 642.84195 DYNA INTERN> 86.57330 116.76259 0.00000 45.37203 36.68798 DYNA EXTERN> -182.33922 -1184.20116 0.00000 -146.20676 0.00000 DYNA PRESS> 0.00000 -428.56130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06365 229.28760 -1227.35125 277.69619 DYNA PROP> 21.55643 -996.28885 236.59082 1.77480 642.84195 DYNA INTERN> 86.57330 116.76259 0.00000 45.37203 36.68798 DYNA EXTERN> -182.33922 -1184.20116 0.00000 -146.20676 0.00000 DYNA PRESS> 0.00000 -428.56130 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 -998.27292 230.45709 -1228.73001 279.11259 DYNA PROP> 21.13746 -996.03020 237.53464 2.24272 -160.37060 DYNA INTERN> 77.87239 111.85130 0.00000 52.09545 33.15924 DYNA EXTERN> -174.79624 -1185.60232 0.00000 -143.30983 0.00000 DYNA PRESS> 0.00000 106.91373 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 -998.90303 262.57073 -1261.47376 318.00626 DYNA PROP> 20.46130 -996.00651 269.01116 2.89652 58.60289 DYNA INTERN> 71.45487 106.53235 0.00000 40.87106 34.20068 DYNA EXTERN> -182.60355 -1190.64619 0.00000 -141.28299 0.00000 DYNA PRESS> 0.00000 -39.06859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.90303 262.57073 -1261.47376 318.00626 DYNA PROP> 20.46130 -993.41088 269.01116 5.49215 58.60289 DYNA INTERN> 71.45487 106.53235 0.00000 40.87106 34.20068 DYNA EXTERN> -182.60355 -1190.64619 0.00000 -141.28299 0.00000 DYNA PRESS> 0.00000 -39.06859 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 -997.81887 241.57173 -1239.39060 292.57382 DYNA PROP> 22.01058 -996.22195 249.13901 1.59692 618.94374 DYNA INTERN> 85.64362 122.11014 0.00000 48.42079 25.78621 DYNA EXTERN> -190.33864 -1182.56434 0.00000 -148.44839 0.00000 DYNA PRESS> 0.00000 -412.62916 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 -998.62814 242.14956 -1240.77770 293.27365 DYNA PROP> 21.68441 -996.20477 249.02332 2.42336 479.78433 DYNA INTERN> 83.10805 115.83458 0.00000 40.85984 31.73618 DYNA EXTERN> -172.38971 -1187.75371 0.00000 -152.17292 0.00000 DYNA PRESS> 0.00000 -319.85622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62814 242.14956 -1240.77770 293.27365 DYNA PROP> 21.68441 -995.46038 249.02332 3.16775 479.78433 DYNA INTERN> 83.10805 115.83458 0.00000 40.85984 31.73618 DYNA EXTERN> -172.38971 -1187.75371 0.00000 -152.17292 0.00000 DYNA PRESS> 0.00000 -319.85622 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 -998.09788 246.63764 -1244.73552 298.70928 DYNA PROP> 22.16529 -996.22402 253.98455 1.87386 338.76847 DYNA INTERN> 84.28399 104.97390 0.00000 41.00857 32.95915 DYNA EXTERN> -174.80409 -1177.16514 0.00000 -155.99189 0.00000 DYNA PRESS> 0.00000 -225.84565 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 -998.63498 250.37766 -1249.01264 303.23892 DYNA PROP> 20.65534 -996.04128 256.97786 2.59370 474.32029 DYNA INTERN> 68.50039 113.98186 0.00000 32.61369 39.80276 DYNA EXTERN> -178.20089 -1170.92583 0.00000 -154.78461 0.00000 DYNA PRESS> 0.00000 -316.21352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.63498 250.37766 -1249.01264 303.23892 DYNA PROP> 20.65534 -994.97479 256.97786 3.66019 474.32029 DYNA INTERN> 68.50039 113.98186 0.00000 32.61369 39.80276 DYNA EXTERN> -178.20089 -1170.92583 0.00000 -154.78461 0.00000 DYNA PRESS> 0.00000 -316.21352 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 -998.60119 256.86618 -1255.46737 311.09733 DYNA PROP> 20.67372 -995.99879 263.30448 2.60240 -93.01032 DYNA INTERN> 75.11193 106.19503 0.00000 40.71734 39.93777 DYNA EXTERN> -180.45820 -1184.85664 0.00000 -152.11458 0.00000 DYNA PRESS> 0.00000 62.00688 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 -998.49438 245.76381 -1244.25819 297.65096 DYNA PROP> 20.87177 -995.88910 252.26841 2.60527 -58.35074 DYNA INTERN> 83.96445 97.90202 0.00000 51.61872 36.92654 DYNA EXTERN> -174.95269 -1188.46635 0.00000 -151.25088 0.00000 DYNA PRESS> 0.00000 38.90050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.39785 242.92395 -1241.32179 294.21153 AVER PROP> 21.19177 -996.09345 249.83457 2.30439 244.23997 AVER INTERN> 79.51118 110.72980 0.00000 41.06259 36.28765 AVER EXTERN> -177.83836 -1182.20147 0.00000 -148.87319 0.00000 AVER PRESS> 0.00000 -162.82664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 574.00000 0.36366 8.30832 8.51926 10.06242 FLUC PROP> 0.59279 0.08247 8.08906 0.38750 278.39178 FLUC INTERN> 5.91979 7.44364 0.00000 5.07509 4.13700 FLUC EXTERN> 7.11387 6.88947 0.00000 4.64473 0.00000 FLUC PRESS> 0.00000 185.59452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21324401E-05 2.21324401E-05 E AT STEP 0 : -996.10453 -996.10453 CORR. COEFFICIENT : 7.74695916E-02 7.74695916E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49438 245.76381 -1244.25819 297.65096 DYNA PROP> 20.87177 -994.54162 252.26841 3.95275 -58.35074 DYNA INTERN> 83.96445 97.90202 0.00000 51.61872 36.92654 DYNA EXTERN> -174.95269 -1188.46635 0.00000 -151.25088 0.00000 DYNA PRESS> 0.00000 38.90050 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 -998.29190 248.97000 -1247.26191 301.53407 DYNA PROP> 20.74984 -996.10801 255.69986 2.18389 322.63943 DYNA INTERN> 75.27651 112.47663 0.00000 36.88702 32.08836 DYNA EXTERN> -174.54086 -1176.55485 0.00000 -152.89472 0.00000 DYNA PRESS> 0.00000 -215.09295 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 -998.49877 242.71140 -1241.21017 293.95410 DYNA PROP> 20.59083 -996.10253 249.35295 2.39625 235.73022 DYNA INTERN> 76.99935 102.20128 0.00000 42.64765 32.80581 DYNA EXTERN> -167.52908 -1172.52086 0.00000 -155.81432 0.00000 DYNA PRESS> 0.00000 -157.15348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49877 242.71140 -1241.21017 293.95410 DYNA PROP> 20.59083 -995.65148 249.35295 2.84730 235.73022 DYNA INTERN> 76.99935 102.20128 0.00000 42.64765 32.80581 DYNA EXTERN> -167.52908 -1172.52086 0.00000 -155.81432 0.00000 DYNA PRESS> 0.00000 -157.15348 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 -998.47797 253.17444 -1251.65241 306.62617 DYNA PROP> 20.28805 -996.18233 259.54499 2.29564 162.36208 DYNA INTERN> 71.71490 109.70564 0.00000 36.05579 34.60566 DYNA EXTERN> -189.83548 -1157.15484 0.00000 -156.74408 0.00000 DYNA PRESS> 0.00000 -108.24139 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 -997.70073 234.98013 -1232.68086 284.59057 DYNA PROP> 22.02709 -996.24241 242.29578 1.45832 710.33674 DYNA INTERN> 90.26234 112.77783 0.00000 34.85109 39.54615 DYNA EXTERN> -170.82844 -1187.30315 0.00000 -151.98667 0.00000 DYNA PRESS> 0.00000 -473.55783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70073 234.98013 -1232.68086 284.59057 DYNA PROP> 22.02709 -996.56982 242.29578 1.13090 710.33674 DYNA INTERN> 90.26234 112.77783 0.00000 34.85109 39.54615 DYNA EXTERN> -170.82844 -1187.30315 0.00000 -151.98667 0.00000 DYNA PRESS> 0.00000 -473.55783 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 -999.16691 252.70803 -1251.87494 306.06129 DYNA PROP> 19.86977 -996.20977 258.56968 2.95714 671.19925 DYNA INTERN> 83.31069 109.48534 0.00000 31.51000 33.56190 DYNA EXTERN> -180.21705 -1172.31944 0.00000 -157.20638 0.00000 DYNA PRESS> 0.00000 -447.46617 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 -998.22410 234.49450 -1232.71860 284.00241 DYNA PROP> 20.79520 -996.34478 241.31922 1.87931 91.09244 DYNA INTERN> 75.68364 110.86389 0.00000 43.70643 35.50574 DYNA EXTERN> -163.69723 -1181.09818 0.00000 -153.68289 0.00000 DYNA PRESS> 0.00000 -60.72830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22410 234.49450 -1232.71860 284.00241 DYNA PROP> 20.79520 -998.34298 241.31922 -0.11888 91.09244 DYNA INTERN> 75.68364 110.86389 0.00000 43.70643 35.50574 DYNA EXTERN> -163.69723 -1181.09818 0.00000 -153.68289 0.00000 DYNA PRESS> 0.00000 -60.72830 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 -997.96658 234.25048 -1232.21706 283.70686 DYNA PROP> 21.31278 -996.26063 241.11397 1.70595 356.23454 DYNA INTERN> 78.61269 117.63842 0.00000 38.48385 34.98036 DYNA EXTERN> -161.52496 -1191.18291 0.00000 -149.22452 0.00000 DYNA PRESS> 0.00000 -237.48969 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 -998.16995 237.31656 -1235.48651 287.42028 DYNA PROP> 20.00154 -995.97702 243.65074 2.19292 531.40067 DYNA INTERN> 71.65055 122.35846 0.00000 38.80877 41.61932 DYNA EXTERN> -171.11440 -1192.19071 0.00000 -146.61848 0.00000 DYNA PRESS> 0.00000 -354.26711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16995 237.31656 -1235.48651 287.42028 DYNA PROP> 20.00154 -995.57172 243.65074 2.59822 531.40067 DYNA INTERN> 71.65055 122.35846 0.00000 38.80877 41.61932 DYNA EXTERN> -171.11440 -1192.19071 0.00000 -146.61848 0.00000 DYNA PRESS> 0.00000 -354.26711 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 -997.75653 240.70625 -1238.46278 291.52562 DYNA PROP> 20.52385 -996.04956 247.57370 1.70697 96.17990 DYNA INTERN> 71.79605 115.26550 0.00000 45.56161 38.96654 DYNA EXTERN> -166.66694 -1196.42581 0.00000 -146.95973 0.00000 DYNA PRESS> 0.00000 -64.11993 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 -998.40738 243.72040 -1242.12778 295.17613 DYNA PROP> 19.74812 -996.02124 250.03616 2.38614 -112.40802 DYNA INTERN> 66.40218 107.42151 0.00000 45.24403 35.61554 DYNA EXTERN> -158.09700 -1191.91003 0.00000 -146.80401 0.00000 DYNA PRESS> 0.00000 74.93868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.33176 244.26897 -1242.60073 295.84052 AVER PROP> 20.64360 -996.14321 250.83553 2.18855 245.42760 AVER INTERN> 77.41506 110.31278 0.00000 40.09247 37.12491 AVER EXTERN> -176.08883 -1179.38145 0.00000 -152.07568 0.00000 AVER PRESS> 0.00000 -163.61840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 576.00000 0.40110 8.82947 9.04886 10.69360 FLUC PROP> 0.69299 0.11531 8.59642 0.41912 237.61364 FLUC INTERN> 5.93794 6.85063 0.00000 4.78081 4.35917 FLUC EXTERN> 6.96869 8.89179 0.00000 3.79285 0.00000 FLUC PRESS> 0.00000 158.40909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.61374401E-05 6.61374401E-05 E AT STEP 0 : -996.17632 -996.17632 CORR. COEFFICIENT : 0.16557533 0.16557533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.40738 243.72040 -1242.12778 295.17613 DYNA PROP> 19.74812 -995.53235 250.03616 2.87503 -112.40802 DYNA INTERN> 66.40218 107.42151 0.00000 45.24403 35.61554 DYNA EXTERN> -158.09700 -1191.91003 0.00000 -146.80401 0.00000 DYNA PRESS> 0.00000 74.93868 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 -998.18510 233.04519 -1231.23029 282.24711 DYNA PROP> 21.05230 -996.15790 239.65480 2.02719 510.31037 DYNA INTERN> 80.72595 114.10099 0.00000 59.85007 40.21588 DYNA EXTERN> -194.32764 -1180.17461 0.00000 -151.62093 0.00000 DYNA PRESS> 0.00000 -340.20691 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 -997.85437 241.67146 -1239.52583 292.69461 DYNA PROP> 20.73391 -996.11230 248.47319 1.74207 340.90745 DYNA INTERN> 81.13162 117.77693 0.00000 37.10270 35.50820 DYNA EXTERN> -177.40559 -1185.66205 0.00000 -147.97764 0.00000 DYNA PRESS> 0.00000 -227.27163 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> 288200 576.40000 -997.85437 241.67146 -1239.52583 292.69461 DYNA PROP> 20.73391 -997.40268 248.47319 0.45170 340.90745 DYNA INTERN> 81.13162 117.77693 0.00000 37.10270 35.50820 DYNA EXTERN> -177.40559 -1185.66205 0.00000 -147.97764 0.00000 DYNA PRESS> 0.00000 -227.27163 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 -997.83002 235.39173 -1233.22175 285.08906 DYNA PROP> 20.76314 -996.10193 242.27316 1.72809 86.70579 DYNA INTERN> 75.49893 110.56255 0.00000 41.94757 43.68147 DYNA EXTERN> -168.87226 -1184.57480 0.00000 -151.46522 0.00000 DYNA PRESS> 0.00000 -57.80386 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 -998.73332 247.77664 -1246.50996 300.08875 DYNA PROP> 19.48157 -996.25322 253.86918 2.48010 327.44762 DYNA INTERN> 76.47485 100.60057 0.00000 33.38535 43.79390 DYNA EXTERN> -173.90941 -1174.04663 0.00000 -152.80859 0.00000 DYNA PRESS> 0.00000 -218.29842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.73332 247.77664 -1246.50996 300.08875 DYNA PROP> 19.48157 -998.10100 253.86918 0.63232 327.44762 DYNA INTERN> 76.47485 100.60057 0.00000 33.38535 43.79390 DYNA EXTERN> -173.90941 -1174.04663 0.00000 -152.80859 0.00000 DYNA PRESS> 0.00000 -218.29842 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 -998.23219 249.52782 -1247.76000 302.20965 DYNA PROP> 20.90395 -996.22036 256.25109 2.01182 514.58112 DYNA INTERN> 75.14151 111.44849 0.00000 34.01566 39.52816 DYNA EXTERN> -176.20324 -1178.37575 0.00000 -153.31482 0.00000 DYNA PRESS> 0.00000 -343.05408 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 -998.75031 239.51657 -1238.26688 290.08477 DYNA PROP> 19.87893 -996.11681 245.51703 2.63350 130.58163 DYNA INTERN> 76.94045 105.38265 0.00000 42.41304 45.67462 DYNA EXTERN> -181.23380 -1176.79002 0.00000 -150.65382 0.00000 DYNA PRESS> 0.00000 -87.05442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75031 239.51657 -1238.26688 290.08477 DYNA PROP> 19.87893 -996.09997 245.51703 2.65034 130.58163 DYNA INTERN> 76.94045 105.38265 0.00000 42.41304 45.67462 DYNA EXTERN> -181.23380 -1176.79002 0.00000 -150.65382 0.00000 DYNA PRESS> 0.00000 -87.05442 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 -998.03017 235.04937 -1233.07954 284.67442 DYNA PROP> 21.22724 -996.15969 241.95863 1.87048 529.29365 DYNA INTERN> 83.56762 131.98444 0.00000 38.87164 41.89841 DYNA EXTERN> -186.01259 -1192.94892 0.00000 -150.44014 0.00000 DYNA PRESS> 0.00000 -352.86243 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 -997.71020 233.54058 -1231.25078 282.84708 DYNA PROP> 21.42302 -996.03163 240.45664 1.67857 -420.58230 DYNA INTERN> 77.10527 116.06222 0.00000 47.04108 35.49267 DYNA EXTERN> -168.41508 -1192.00538 0.00000 -146.53156 0.00000 DYNA PRESS> 0.00000 280.38820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.71020 233.54058 -1231.25078 282.84708 DYNA PROP> 21.42302 -996.31339 240.45664 1.39681 -420.58230 DYNA INTERN> 77.10527 116.06222 0.00000 47.04108 35.49267 DYNA EXTERN> -168.41508 -1192.00538 0.00000 -146.53156 0.00000 DYNA PRESS> 0.00000 280.38820 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 -997.94126 240.32714 -1238.26840 291.06647 DYNA PROP> 21.69621 -996.03297 247.39354 1.90829 446.83707 DYNA INTERN> 84.99468 111.86244 0.00000 42.64963 38.93434 DYNA EXTERN> -191.05965 -1176.50326 0.00000 -149.14657 0.00000 DYNA PRESS> 0.00000 -297.89138 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 -998.96384 254.13482 -1253.09865 307.78931 DYNA PROP> 19.87055 -995.98945 260.16726 2.97439 22.77946 DYNA INTERN> 68.54534 106.94394 0.00000 41.93146 35.01672 DYNA EXTERN> -183.76932 -1173.59961 0.00000 -148.16718 0.00000 DYNA PRESS> 0.00000 -15.18630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.28897 244.19058 -1242.47955 295.74558 AVER PROP> 20.57763 -996.11711 250.70691 2.17187 262.50816 AVER INTERN> 76.85015 112.60502 0.00000 42.03172 38.35153 AVER EXTERN> -180.44786 -1181.71354 0.00000 -150.15658 0.00000 AVER PRESS> 0.00000 -175.00544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 578.00000 0.34669 7.95828 8.17224 9.63848 FLUC PROP> 0.63759 0.08453 7.76396 0.37257 286.19349 FLUC INTERN> 5.96286 6.60599 0.00000 5.29301 4.68002 FLUC EXTERN> 7.41870 5.11849 0.00000 2.01036 0.00000 FLUC PRESS> 0.00000 190.79566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.97028763E-05 4.97028763E-05 E AT STEP 0 : -996.14198 -996.14198 CORR. COEFFICIENT : 0.16973205 0.16973205 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.96384 254.13482 -1253.09865 307.78931 DYNA PROP> 19.87055 -997.75737 260.16726 1.20647 22.77946 DYNA INTERN> 68.54534 106.94394 0.00000 41.93146 35.01672 DYNA EXTERN> -183.76932 -1173.59961 0.00000 -148.16718 0.00000 DYNA PRESS> 0.00000 -15.18630 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 -998.02120 244.70436 -1242.72556 296.36784 DYNA PROP> 21.67144 -995.98935 251.85933 2.03185 219.64845 DYNA INTERN> 85.75630 107.27057 0.00000 40.90919 41.73894 DYNA EXTERN> -186.41345 -1183.40098 0.00000 -148.58613 0.00000 DYNA PRESS> 0.00000 -146.43230 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 -998.44860 257.48039 -1255.92899 311.84121 DYNA PROP> 20.35253 -995.94500 263.97430 2.50360 387.36311 DYNA INTERN> 76.58894 101.53721 0.00000 34.08456 37.12863 DYNA EXTERN> -163.77687 -1193.18682 0.00000 -148.30465 0.00000 DYNA PRESS> 0.00000 -258.24207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44860 257.48039 -1255.92899 311.84121 DYNA PROP> 20.35253 -997.99088 263.97430 0.45773 387.36311 DYNA INTERN> 76.58894 101.53721 0.00000 34.08456 37.12863 DYNA EXTERN> -163.77687 -1193.18682 0.00000 -148.30465 0.00000 DYNA PRESS> 0.00000 -258.24207 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 -997.76101 241.11063 -1238.87164 292.01538 DYNA PROP> 21.99349 -996.09552 248.54530 1.66548 280.28656 DYNA INTERN> 83.16827 114.06049 0.00000 34.09101 33.31787 DYNA EXTERN> -172.68304 -1181.39737 0.00000 -149.42886 0.00000 DYNA PRESS> 0.00000 -186.85771 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 -998.04482 230.22235 -1228.26717 278.82830 DYNA PROP> 21.42715 -996.09312 237.19390 1.95170 24.43139 DYNA INTERN> 77.27442 123.91630 0.00000 36.64829 39.01990 DYNA EXTERN> -172.88567 -1184.53766 0.00000 -147.70276 0.00000 DYNA PRESS> 0.00000 -16.28760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04482 230.22235 -1228.26717 278.82830 DYNA PROP> 21.42715 -996.19449 237.19390 1.85033 24.43139 DYNA INTERN> 77.27442 123.91630 0.00000 36.64829 39.01990 DYNA EXTERN> -172.88567 -1184.53766 0.00000 -147.70276 0.00000 DYNA PRESS> 0.00000 -16.28760 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 -998.48573 256.58989 -1255.07562 310.76271 DYNA PROP> 21.01643 -996.14541 263.26283 2.34032 313.36109 DYNA INTERN> 78.65336 105.94520 0.00000 41.04533 29.95723 DYNA EXTERN> -178.52389 -1183.04805 0.00000 -149.10480 0.00000 DYNA PRESS> 0.00000 -208.90739 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 -998.71588 259.88815 -1258.60403 314.75732 DYNA PROP> 20.07944 -996.06058 266.23233 2.65530 594.93579 DYNA INTERN> 78.71051 110.20670 0.00000 42.02181 31.07255 DYNA EXTERN> -176.39962 -1197.13511 0.00000 -147.08088 0.00000 DYNA PRESS> 0.00000 -396.62386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71588 259.88815 -1258.60403 314.75732 DYNA PROP> 20.07944 -996.67683 266.23233 2.03905 594.93579 DYNA INTERN> 78.71051 110.20670 0.00000 42.02181 31.07255 DYNA EXTERN> -176.39962 -1197.13511 0.00000 -147.08088 0.00000 DYNA PRESS> 0.00000 -396.62386 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 -998.34040 232.90782 -1231.24821 282.08073 DYNA PROP> 21.03768 -996.11434 239.78557 2.22605 -36.62593 DYNA INTERN> 76.31974 117.15984 0.00000 39.29822 42.10944 DYNA EXTERN> -174.44829 -1183.86119 0.00000 -147.82598 0.00000 DYNA PRESS> 0.00000 24.41729 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 -998.21738 244.85592 -1243.07330 296.55140 DYNA PROP> 20.95160 -996.16243 251.89011 2.05495 512.20956 DYNA INTERN> 73.69726 129.61476 0.00000 35.33298 35.69271 DYNA EXTERN> -184.12401 -1183.98585 0.00000 -149.30115 0.00000 DYNA PRESS> 0.00000 -341.47304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21738 244.85592 -1243.07330 296.55140 DYNA PROP> 20.95160 -995.56898 251.89011 2.64840 512.20956 DYNA INTERN> 73.69726 129.61476 0.00000 35.33298 35.69271 DYNA EXTERN> -184.12401 -1183.98585 0.00000 -149.30115 0.00000 DYNA PRESS> 0.00000 -341.47304 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 -998.58291 237.10510 -1235.68800 287.16417 DYNA PROP> 20.66662 -996.11476 243.93414 2.46815 223.53594 DYNA INTERN> 83.61936 123.62685 0.00000 34.56843 37.99949 DYNA EXTERN> -184.80643 -1181.06108 0.00000 -149.63462 0.00000 DYNA PRESS> 0.00000 -149.02396 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 -998.37418 258.12518 -1256.49936 312.62214 DYNA PROP> 21.02642 -995.99601 264.91529 2.37817 76.75873 DYNA INTERN> 70.64203 113.23783 0.00000 37.25387 35.13095 DYNA EXTERN> -166.28500 -1199.14739 0.00000 -147.33166 0.00000 DYNA PRESS> 0.00000 -51.17249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.33095 245.20544 -1243.53639 296.97471 AVER PROP> 20.98213 -996.06023 252.01855 2.27072 250.62732 AVER INTERN> 78.53358 112.20620 0.00000 40.46264 37.67933 AVER EXTERN> -179.01775 -1185.00511 0.00000 -148.39528 0.00000 AVER PRESS> 0.00000 -167.08488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 580.00000 0.37101 7.81023 8.04508 9.45918 FLUC PROP> 0.63765 0.08452 7.58505 0.39692 263.93495 FLUC INTERN> 6.12991 6.75482 0.00000 3.95882 4.30932 FLUC EXTERN> 6.55271 6.60620 0.00000 1.21284 0.00000 FLUC PRESS> 0.00000 175.95663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.11150505E-04 -2.11150505E-04 E AT STEP 0 : -995.95455 -995.95455 CORR. COEFFICIENT : -0.72120105 -0.72120105 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37418 258.12518 -1256.49936 312.62214 DYNA PROP> 21.02642 -996.52505 264.91529 1.84913 76.75873 DYNA INTERN> 70.64203 113.23783 0.00000 37.25387 35.13095 DYNA EXTERN> -166.28500 -1199.14739 0.00000 -147.33166 0.00000 DYNA PRESS> 0.00000 -51.17249 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 -998.33652 231.26978 -1229.60630 280.09686 DYNA PROP> 20.91451 -996.10895 238.09542 2.22757 391.48045 DYNA INTERN> 74.61869 118.48438 0.00000 45.49100 47.69742 DYNA EXTERN> -173.70091 -1192.64875 0.00000 -149.54811 0.00000 DYNA PRESS> 0.00000 -260.98697 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 -998.21633 236.61761 -1234.83394 286.57376 DYNA PROP> 20.30083 -996.02567 243.34297 2.19066 -145.04987 DYNA INTERN> 75.12172 105.43438 0.00000 48.74514 45.22470 DYNA EXTERN> -176.84017 -1184.01398 0.00000 -148.50573 0.00000 DYNA PRESS> 0.00000 96.69991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21633 236.61761 -1234.83394 286.57376 DYNA PROP> 20.30083 -996.62935 243.34297 1.58698 -145.04987 DYNA INTERN> 75.12172 105.43438 0.00000 48.74514 45.22470 DYNA EXTERN> -176.84017 -1184.01398 0.00000 -148.50573 0.00000 DYNA PRESS> 0.00000 96.69991 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 -998.41753 249.98969 -1248.40722 302.76903 DYNA PROP> 20.82250 -996.07345 256.66625 2.34408 407.06552 DYNA INTERN> 73.46548 112.13474 0.00000 41.99967 32.34321 DYNA EXTERN> -175.06760 -1180.12627 0.00000 -153.15644 0.00000 DYNA PRESS> 0.00000 -271.37701 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 -998.26869 249.02099 -1247.28968 301.59582 DYNA PROP> 21.30495 -996.11274 255.90263 2.15596 25.60440 DYNA INTERN> 74.46852 116.77331 0.00000 39.20942 35.33150 DYNA EXTERN> -176.20290 -1183.25053 0.00000 -153.61900 0.00000 DYNA PRESS> 0.00000 -17.06960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.26869 249.02099 -1247.28968 301.59582 DYNA PROP> 21.30495 -995.48153 255.90263 2.78716 25.60440 DYNA INTERN> 74.46852 116.77331 0.00000 39.20942 35.33150 DYNA EXTERN> -176.20290 -1183.25053 0.00000 -153.61900 0.00000 DYNA PRESS> 0.00000 -17.06960 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 -997.76258 233.99551 -1231.75809 283.39807 DYNA PROP> 21.28477 -996.22248 241.21491 1.54009 -196.91249 DYNA INTERN> 84.59643 115.32371 0.00000 43.99103 33.30882 DYNA EXTERN> -168.42031 -1185.70498 0.00000 -154.85280 0.00000 DYNA PRESS> 0.00000 131.27499 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 -997.82351 230.74455 -1228.56806 279.46074 DYNA PROP> 21.26890 -996.15402 237.98252 1.66949 211.99296 DYNA INTERN> 77.06838 118.81590 0.00000 40.03480 42.55337 DYNA EXTERN> -175.83819 -1175.28891 0.00000 -155.91341 0.00000 DYNA PRESS> 0.00000 -141.32864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82351 230.74455 -1228.56806 279.46074 DYNA PROP> 21.26890 -993.52576 237.98252 4.29776 211.99296 DYNA INTERN> 77.06838 118.81590 0.00000 40.03480 42.55337 DYNA EXTERN> -175.83819 -1175.28891 0.00000 -155.91341 0.00000 DYNA PRESS> 0.00000 -141.32864 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 -998.49473 258.17961 -1256.67434 312.68806 DYNA PROP> 20.34313 -995.92774 264.53346 2.56698 337.75258 DYNA INTERN> 75.64378 102.38947 0.00000 33.01222 36.21453 DYNA EXTERN> -175.23187 -1176.84982 0.00000 -151.85264 0.00000 DYNA PRESS> 0.00000 -225.16839 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 -998.16678 240.43784 -1238.60462 291.20055 DYNA PROP> 20.61289 -995.91241 246.99457 2.25437 -240.62618 DYNA INTERN> 71.81758 116.90352 0.00000 39.62617 40.87909 DYNA EXTERN> -181.62183 -1173.66924 0.00000 -152.53992 0.00000 DYNA PRESS> 0.00000 160.41745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16678 240.43784 -1238.60462 291.20055 DYNA PROP> 20.61289 -996.36144 246.99457 1.80534 -240.62618 DYNA INTERN> 71.81758 116.90352 0.00000 39.62617 40.87909 DYNA EXTERN> -181.62183 -1173.66924 0.00000 -152.53992 0.00000 DYNA PRESS> 0.00000 160.41745 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 -998.28016 250.72662 -1249.00678 303.66156 DYNA PROP> 20.68689 -995.90897 257.27679 2.37119 368.17640 DYNA INTERN> 74.07985 103.90406 0.00000 53.78926 41.47560 DYNA EXTERN> -177.15100 -1192.98287 0.00000 -152.12168 0.00000 DYNA PRESS> 0.00000 -245.45093 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 -997.88935 240.04169 -1237.93104 290.72076 DYNA PROP> 21.32211 -995.96216 247.26463 1.92718 804.77305 DYNA INTERN> 85.56393 106.41286 0.00000 38.51046 42.97174 DYNA EXTERN> -183.00078 -1176.12871 0.00000 -152.26053 0.00000 DYNA PRESS> 0.00000 -536.51537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.27799 244.08949 -1242.36748 295.62315 AVER PROP> 20.78979 -996.03876 250.81000 2.23923 250.81341 AVER INTERN> 77.06127 111.27373 0.00000 40.60321 38.84949 AVER EXTERN> -175.74073 -1182.19701 0.00000 -152.21745 0.00000 AVER PRESS> 0.00000 -167.20894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 582.00000 0.32264 8.53154 8.70628 10.33277 FLUC PROP> 0.51253 0.09899 8.35156 0.33281 286.93589 FLUC INTERN> 5.71051 7.06233 0.00000 4.91830 4.43695 FLUC EXTERN> 6.55951 8.09326 0.00000 2.49660 0.00000 FLUC PRESS> 0.00000 191.29059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61835778E-04 1.61835778E-04 E AT STEP 0 : -996.11976 -996.11976 CORR. COEFFICIENT : 0.47194359 0.47194359 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.88935 240.04169 -1237.93104 290.72076 DYNA PROP> 21.32211 -997.79913 247.26463 0.09022 804.77305 DYNA INTERN> 85.56393 106.41286 0.00000 38.51046 42.97174 DYNA EXTERN> -183.00078 -1176.12871 0.00000 -152.26053 0.00000 DYNA PRESS> 0.00000 -536.51537 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 -999.19301 245.19413 -1244.38714 296.96100 DYNA PROP> 19.79999 -995.85785 251.28833 3.33516 -324.73153 DYNA INTERN> 69.77238 117.35581 0.00000 41.35298 43.67296 DYNA EXTERN> -168.17061 -1196.57977 0.00000 -151.79089 0.00000 DYNA PRESS> 0.00000 216.48769 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 -998.01136 240.32820 -1238.33956 291.06775 DYNA PROP> 21.06706 -995.96326 247.22247 2.04810 -41.92327 DYNA INTERN> 75.97300 116.73757 0.00000 45.35010 35.10574 DYNA EXTERN> -193.39975 -1166.59484 0.00000 -151.51138 0.00000 DYNA PRESS> 0.00000 27.94885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01136 240.32820 -1238.33956 291.06775 DYNA PROP> 21.06706 -998.01322 247.22247 -0.00186 -41.92327 DYNA INTERN> 75.97300 116.73757 0.00000 45.35010 35.10574 DYNA EXTERN> -193.39975 -1166.59484 0.00000 -151.51138 0.00000 DYNA PRESS> 0.00000 27.94885 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 -997.82722 242.18676 -1240.01398 293.31871 DYNA PROP> 21.78339 -996.11042 249.28277 1.71680 442.65022 DYNA INTERN> 79.74363 114.68590 0.00000 39.06448 33.34834 DYNA EXTERN> -183.99125 -1169.55187 0.00000 -153.31321 0.00000 DYNA PRESS> 0.00000 -295.10015 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 -998.63981 248.43069 -1247.07050 300.88089 DYNA PROP> 20.03851 -995.96914 254.54847 2.67067 130.92989 DYNA INTERN> 75.96260 100.38387 0.00000 37.00221 50.82693 DYNA EXTERN> -175.47067 -1182.68952 0.00000 -153.08592 0.00000 DYNA PRESS> 0.00000 -87.28660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291400 582.80000 -998.63981 248.43069 -1247.07050 300.88089 DYNA PROP> 20.03851 -999.29454 254.54847 -0.65474 130.92989 DYNA INTERN> 75.96260 100.38387 0.00000 37.00221 50.82693 DYNA EXTERN> -175.47067 -1182.68952 0.00000 -153.08592 0.00000 DYNA PRESS> 0.00000 -87.28660 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 -998.40247 257.49039 -1255.89285 311.85332 DYNA PROP> 20.11524 -995.82895 263.79312 2.57352 -22.15518 DYNA INTERN> 78.25294 112.55357 0.00000 37.61201 34.03138 DYNA EXTERN> -173.72547 -1196.63885 0.00000 -147.97844 0.00000 DYNA PRESS> 0.00000 14.77012 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 -998.38359 251.67054 -1250.05413 304.80476 DYNA PROP> 20.18912 -995.98645 258.07615 2.39714 358.04502 DYNA INTERN> 71.87677 122.77365 0.00000 34.54650 33.26169 DYNA EXTERN> -177.40634 -1181.74250 0.00000 -153.36391 0.00000 DYNA PRESS> 0.00000 -238.69668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98926 OLD TEMPERATURE - 304.8048 NEW TEMPERATURE - 298.2932 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9520435 VELOCITY : 3.03481614E-14 5.86713106E-14 1.88759197E-02 ANGULAR MOMENTUM : -411.37792 208.77184 -6.68972975E-10 KINETIC ENERGY : 0.62658364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.17170 244.88243 -1250.05413 296.58350 DYNA PROP> 20.18912 -1003.03872 251.28679 2.13298 357.41235 DYNA INTERN> 71.87677 122.77365 0.00000 34.54650 33.26169 DYNA EXTERN> -177.40634 -1181.74250 0.00000 -153.36391 0.00000 DYNA PRESS> 0.00000 -238.27490 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 -1004.98686 246.24020 -1251.22705 298.22793 DYNA PROP> 20.46130 -1002.85831 252.70703 2.12855 -168.73976 DYNA INTERN> 73.80027 100.25982 0.00000 36.67569 44.73757 DYNA EXTERN> -178.99440 -1177.03850 0.00000 -150.66751 0.00000 DYNA PRESS> 0.00000 112.49318 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 -1004.45356 227.18370 -1231.63725 275.14810 DYNA PROP> 20.69151 -1002.92093 234.17453 1.53263 512.05397 DYNA INTERN> 81.89302 119.47402 0.00000 33.50202 39.95951 DYNA EXTERN> -177.83866 -1178.33347 0.00000 -150.29369 0.00000 DYNA PRESS> 0.00000 -341.36931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.45356 227.18370 -1231.63725 275.14810 DYNA PROP> 20.69151 -1003.79277 234.17453 0.66079 512.05397 DYNA INTERN> 81.89302 119.47402 0.00000 33.50202 39.95951 DYNA EXTERN> -177.83866 -1178.33347 0.00000 -150.29369 0.00000 DYNA PRESS> 0.00000 -341.36931 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 -1005.60581 255.21498 -1260.82079 309.09752 DYNA PROP> 19.53604 -1002.91718 261.22077 2.68863 43.25687 DYNA INTERN> 67.37762 118.52730 0.00000 37.69448 30.02625 DYNA EXTERN> -179.24875 -1182.81309 0.00000 -152.38459 0.00000 DYNA PRESS> 0.00000 -28.83791 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 -1004.70221 240.68510 -1245.38730 291.50000 DYNA PROP> 20.30643 -1002.99749 247.41368 1.70472 109.18875 DYNA INTERN> 84.08764 107.41148 0.00000 40.31319 32.31642 DYNA EXTERN> -175.52228 -1183.88122 0.00000 -150.11252 0.00000 DYNA PRESS> 0.00000 -72.79250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.94059 244.52924 -1245.46983 296.15575 AVER PROP> 20.63608 -998.73363 251.14753 2.20696 257.26387 AVER INTERN> 77.16826 113.13218 0.00000 39.05146 36.73194 AVER EXTERN> -180.59836 -1179.21337 0.00000 -151.74193 0.00000 AVER PRESS> 0.00000 -171.50925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 584.00000 3.38779 9.19171 9.57459 11.13232 FLUC PROP> 0.70657 3.41716 8.98365 0.38241 232.81541 FLUC INTERN> 5.97289 7.21043 0.00000 4.51021 5.28286 FLUC EXTERN> 6.97833 7.45532 0.00000 1.32229 0.00000 FLUC PRESS> 0.00000 155.21027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00331777E-02 -1.00331777E-02 E AT STEP 0 : -993.71202 -993.71202 CORR. COEFFICIENT : -0.84758394 -0.84758394 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.70221 240.68510 -1245.38730 291.50000 DYNA PROP> 20.30643 -1002.66928 247.41368 2.03292 109.18875 DYNA INTERN> 84.08764 107.41148 0.00000 40.31319 32.31642 DYNA EXTERN> -175.52228 -1183.88122 0.00000 -150.11252 0.00000 DYNA PRESS> 0.00000 -72.79250 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 -1004.57448 232.38306 -1236.95754 281.44518 DYNA PROP> 21.02475 -1002.96837 239.29154 1.60612 -2.80618 DYNA INTERN> 76.95205 109.76362 0.00000 45.32172 33.22886 DYNA EXTERN> -163.71315 -1188.79012 0.00000 -149.72052 0.00000 DYNA PRESS> 0.00000 1.87078 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 -1005.09263 241.31193 -1246.40456 292.25917 DYNA PROP> 20.14605 -1002.85761 247.82241 2.23502 146.41521 DYNA INTERN> 76.29399 104.07895 0.00000 39.34483 34.24230 DYNA EXTERN> -167.20128 -1182.60577 0.00000 -150.55757 0.00000 DYNA PRESS> 0.00000 -97.61014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.09263 241.31193 -1246.40456 292.25917 DYNA PROP> 20.14605 -1001.72362 247.82241 3.36901 146.41521 DYNA INTERN> 76.29399 104.07895 0.00000 39.34483 34.24230 DYNA EXTERN> -167.20128 -1182.60577 0.00000 -150.55757 0.00000 DYNA PRESS> 0.00000 -97.61014 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 -1005.23071 242.57069 -1247.80140 293.78369 DYNA PROP> 19.96428 -1002.80209 248.94101 2.42862 426.51069 DYNA INTERN> 75.33347 106.45607 0.00000 43.44561 41.98043 DYNA EXTERN> -174.23483 -1190.01328 0.00000 -150.76887 0.00000 DYNA PRESS> 0.00000 -284.34046 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 -1004.47676 226.44750 -1230.92426 274.25648 DYNA PROP> 20.99321 -1002.90090 233.45580 1.57586 37.56269 DYNA INTERN> 79.45629 120.51994 0.00000 40.19694 33.67053 DYNA EXTERN> -168.30593 -1186.44219 0.00000 -150.01984 0.00000 DYNA PRESS> 0.00000 -25.04179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.47676 226.44750 -1230.92426 274.25648 DYNA PROP> 20.99321 -1001.47972 233.45580 2.99704 37.56269 DYNA INTERN> 79.45629 120.51994 0.00000 40.19694 33.67053 DYNA EXTERN> -168.30593 -1186.44219 0.00000 -150.01984 0.00000 DYNA PRESS> 0.00000 -25.04179 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 -1005.01530 237.64182 -1242.65712 287.81421 DYNA PROP> 21.15363 -1003.00408 244.25285 2.01123 671.88675 DYNA INTERN> 78.74585 110.24354 0.00000 39.01561 35.47955 DYNA EXTERN> -185.28331 -1167.13092 0.00000 -153.72745 0.00000 DYNA PRESS> 0.00000 -447.92450 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 -1005.14165 240.11174 -1245.25339 290.80559 DYNA PROP> 20.05452 -1002.95748 246.54771 2.18417 277.73629 DYNA INTERN> 79.26308 107.33243 0.00000 30.45343 41.70314 DYNA EXTERN> -163.41502 -1185.50311 0.00000 -155.08734 0.00000 DYNA PRESS> 0.00000 -185.15753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.14165 240.11174 -1245.25339 290.80559 DYNA PROP> 20.05452 -1002.37600 246.54771 2.76565 277.73629 DYNA INTERN> 79.26308 107.33243 0.00000 30.45343 41.70314 DYNA EXTERN> -163.41502 -1185.50311 0.00000 -155.08734 0.00000 DYNA PRESS> 0.00000 -185.15753 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 -1005.04014 239.25924 -1244.29938 289.77310 DYNA PROP> 20.30715 -1002.91614 245.78751 2.12400 373.38740 DYNA INTERN> 74.99974 114.32404 0.00000 41.78859 28.42607 DYNA EXTERN> -175.24657 -1175.88597 0.00000 -152.70528 0.00000 DYNA PRESS> 0.00000 -248.92494 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 -1005.09587 239.53904 -1244.63491 290.11198 DYNA PROP> 20.53105 -1002.82129 245.95373 2.27459 283.29014 DYNA INTERN> 71.39608 111.55070 0.00000 44.10230 40.36949 DYNA EXTERN> -171.11745 -1190.71242 0.00000 -150.22360 0.00000 DYNA PRESS> 0.00000 -188.86009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.09587 239.53904 -1244.63491 290.11198 DYNA PROP> 20.53105 -1002.52196 245.95373 2.57392 283.29014 DYNA INTERN> 71.39608 111.55070 0.00000 44.10230 40.36949 DYNA EXTERN> -171.11745 -1190.71242 0.00000 -150.22360 0.00000 DYNA PRESS> 0.00000 -188.86009 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 -1005.49470 238.64829 -1244.14300 289.03318 DYNA PROP> 19.63684 -1002.88463 244.73672 2.61008 306.82653 DYNA INTERN> 67.88558 116.18985 0.00000 41.90691 32.97761 DYNA EXTERN> -179.78859 -1172.25093 0.00000 -151.06343 0.00000 DYNA PRESS> 0.00000 -204.55102 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 -1005.18137 243.91698 -1249.09835 295.41422 DYNA PROP> 20.72691 -1002.90459 250.61012 2.27678 517.26159 DYNA INTERN> 74.66301 104.65096 0.00000 40.37981 33.17441 DYNA EXTERN> -173.07426 -1176.41412 0.00000 -152.47816 0.00000 DYNA PRESS> 0.00000 -344.84106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1005.04610 241.48109 -1246.52719 292.46405 AVER PROP> 20.27081 -1002.88424 247.96721 2.16187 245.22844 AVER INTERN> 74.77856 113.11519 0.00000 39.66916 34.84145 AVER EXTERN> -175.46000 -1181.93904 0.00000 -151.53251 0.00000 AVER PRESS> 0.00000 -163.48563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 586.00000 0.33198 8.19607 8.39789 9.92648 FLUC PROP> 0.61516 0.06213 8.00552 0.35763 237.22179 FLUC INTERN> 5.97457 6.84758 0.00000 4.70444 4.36319 FLUC EXTERN> 7.63822 6.31316 0.00000 1.43775 0.00000 FLUC PRESS> 0.00000 158.14786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21933536E-05 -2.21933536E-05 E AT STEP 0 : -1002.8731 -1002.8731 CORR. COEFFICIENT : -0.10312094 -0.10312094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.18137 243.91698 -1249.09835 295.41422 DYNA PROP> 20.72691 -1004.19497 250.61012 0.98639 517.26159 DYNA INTERN> 74.66301 104.65096 0.00000 40.37981 33.17441 DYNA EXTERN> -173.07426 -1176.41412 0.00000 -152.47816 0.00000 DYNA PRESS> 0.00000 -344.84106 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 -1005.04163 246.90272 -1251.94435 299.03033 DYNA PROP> 20.55174 -1002.71127 253.40742 2.33036 240.08447 DYNA INTERN> 76.09524 99.37806 0.00000 37.66559 35.70369 DYNA EXTERN> -167.97997 -1182.97322 0.00000 -149.83374 0.00000 DYNA PRESS> 0.00000 -160.05631 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 -1004.87432 244.94173 -1249.81605 296.65532 DYNA PROP> 20.72438 -1002.74055 251.64395 2.13376 577.23148 DYNA INTERN> 74.05267 113.96111 0.00000 45.17974 36.49014 DYNA EXTERN> -187.32259 -1181.07745 0.00000 -151.09966 0.00000 DYNA PRESS> 0.00000 -384.82099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.87432 244.94173 -1249.81605 296.65532 DYNA PROP> 20.72438 -1002.80346 251.64395 2.07085 577.23148 DYNA INTERN> 74.05267 113.96111 0.00000 45.17974 36.49014 DYNA EXTERN> -187.32259 -1181.07745 0.00000 -151.09966 0.00000 DYNA PRESS> 0.00000 -384.82099 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 -1005.20081 252.34919 -1257.55000 305.62669 DYNA PROP> 20.17658 -1002.71564 258.80388 2.48517 -507.76894 DYNA INTERN> 69.15649 113.28156 0.00000 27.82478 25.50685 DYNA EXTERN> -165.40942 -1179.79626 0.00000 -148.11402 0.00000 DYNA PRESS> 0.00000 338.51263 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 -1004.81374 238.69765 -1243.51139 289.09295 DYNA PROP> 20.73133 -1002.76912 245.37582 2.04462 611.24604 DYNA INTERN> 72.11897 118.18307 0.00000 45.57691 35.79092 DYNA EXTERN> -188.84496 -1178.59246 0.00000 -147.74384 0.00000 DYNA PRESS> 0.00000 -407.49736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03792 OLD TEMPERATURE - 289.0929 NEW TEMPERATURE - 311.4352 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7078470 VELOCITY : -3.75987098E-15 1.40567129E-14 -1.81514159E-03 ANGULAR MOMENTUM : -531.82572 13.682515 -3.06922671E-10 KINETIC ENERGY : 5.79407113E-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> 293400 586.80000 -987.28102 256.23037 -1243.51139 310.32729 DYNA PROP> 20.73133 -985.05115 262.91579 2.22987 614.13870 DYNA INTERN> 72.11897 118.18307 0.00000 45.57691 35.79092 DYNA EXTERN> -188.84496 -1178.59246 0.00000 -147.74384 0.00000 DYNA PRESS> 0.00000 -409.42580 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 -986.95588 249.55255 -1236.50843 302.23961 DYNA PROP> 20.80730 -984.95634 256.31894 1.99954 78.87335 DYNA INTERN> 80.97489 121.02865 0.00000 42.49099 35.76179 DYNA EXTERN> -182.54102 -1186.97780 0.00000 -147.24594 0.00000 DYNA PRESS> 0.00000 -52.58223 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 -987.39521 260.60301 -1247.99822 315.62310 DYNA PROP> 20.27939 -984.92552 267.07447 2.46969 437.83079 DYNA INTERN> 75.88858 117.39732 0.00000 38.67536 34.99667 DYNA EXTERN> -180.47649 -1184.56887 0.00000 -149.91079 0.00000 DYNA PRESS> 0.00000 -291.88720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98360 OLD TEMPERATURE - 315.6231 NEW TEMPERATURE - 305.3560 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7218074 VELOCITY : 7.10888091E-15 1.84814237E-14 -3.56899547E-03 ANGULAR MOMENTUM : 95.046214 10.178004 -3.43808805E-10 KINETIC ENERGY : 2.24003498E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.92239 252.07583 -1247.99822 305.29561 DYNA PROP> 20.27939 -993.76375 258.54379 2.15864 436.41621 DYNA INTERN> 75.88858 117.39732 0.00000 38.67536 34.99667 DYNA EXTERN> -180.47649 -1184.56887 0.00000 -149.91079 0.00000 DYNA PRESS> 0.00000 -290.94414 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 -996.69235 265.12221 -1261.81456 321.09643 DYNA PROP> 19.32413 -993.58293 271.14269 3.10941 172.98422 DYNA INTERN> 64.30856 115.33600 0.00000 34.37599 31.67600 DYNA EXTERN> -171.27257 -1182.77884 0.00000 -153.45970 0.00000 DYNA PRESS> 0.00000 -115.32281 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 -996.50609 243.68959 -1240.19569 295.13883 DYNA PROP> 19.35596 -993.70983 249.85494 2.79626 314.36097 DYNA INTERN> 69.43878 110.97548 0.00000 41.39184 33.51670 DYNA EXTERN> -167.99641 -1172.35345 0.00000 -155.16863 0.00000 DYNA PRESS> 0.00000 -209.57398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.50609 243.68959 -1240.19569 295.13883 DYNA PROP> 19.35596 -995.81193 249.85494 0.69417 314.36097 DYNA INTERN> 69.43878 110.97548 0.00000 41.39184 33.51670 DYNA EXTERN> -167.99641 -1172.35345 0.00000 -155.16863 0.00000 DYNA PRESS> 0.00000 -209.57398 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 -996.36609 245.04581 -1241.41190 296.78137 DYNA PROP> 20.21307 -993.67960 251.43921 2.68649 916.18788 DYNA INTERN> 71.20511 106.32588 0.00000 43.19500 42.53224 DYNA EXTERN> -177.11082 -1172.96531 0.00000 -154.59399 0.00000 DYNA PRESS> 0.00000 -610.79192 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 -995.83580 241.13405 -1236.96985 292.04374 DYNA PROP> 20.58566 -993.79021 248.00052 2.04560 257.60743 DYNA INTERN> 80.93016 107.40316 0.00000 37.35466 34.94177 DYNA EXTERN> -170.92838 -1174.76628 0.00000 -151.90494 0.00000 DYNA PRESS> 0.00000 -171.73829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.80786 244.55921 -1242.36707 296.19204 AVER PROP> 20.51838 -995.58462 251.22887 2.22324 251.78162 AVER INTERN> 74.98673 112.11269 0.00000 40.69840 35.60956 AVER EXTERN> -175.28464 -1179.34383 0.00000 -151.14599 0.00000 AVER PRESS> 0.00000 -167.85441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 588.00000 6.67736 8.72883 8.67637 10.57171 FLUC PROP> 0.55340 6.67542 8.55206 0.36108 235.84186 FLUC INTERN> 5.47980 7.71457 0.00000 4.87302 4.39719 FLUC EXTERN> 7.72781 6.43603 0.00000 3.05850 0.00000 FLUC PRESS> 0.00000 157.22790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29608609E-02 1.29608609E-02 E AT STEP 0 : -1002.0715 -1002.0715 CORR. COEFFICIENT : 0.56048570 0.56048570 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.83580 241.13405 -1236.96985 292.04374 DYNA PROP> 20.58566 -994.21549 248.00052 1.62031 257.60743 DYNA INTERN> 80.93016 107.40316 0.00000 37.35466 34.94177 DYNA EXTERN> -170.92838 -1174.76628 0.00000 -151.90494 0.00000 DYNA PRESS> 0.00000 -171.73829 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 -996.09898 239.63744 -1235.73642 290.23116 DYNA PROP> 20.19991 -993.65844 246.25387 2.44053 182.85505 DYNA INTERN> 79.94918 114.28131 0.00000 37.73470 41.37811 DYNA EXTERN> -176.98171 -1180.38897 0.00000 -151.70904 0.00000 DYNA PRESS> 0.00000 -121.90337 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 -996.12034 247.69856 -1243.81891 299.99419 DYNA PROP> 20.00520 -993.60501 254.21052 2.51533 -415.69381 DYNA INTERN> 72.57445 110.20723 0.00000 32.96113 35.90590 DYNA EXTERN> -161.48817 -1183.85533 0.00000 -150.12412 0.00000 DYNA PRESS> 0.00000 277.12921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.12034 247.69856 -1243.81891 299.99419 DYNA PROP> 20.00520 -993.22263 254.21052 2.89772 -415.69381 DYNA INTERN> 72.57445 110.20723 0.00000 32.96113 35.90590 DYNA EXTERN> -161.48817 -1183.85533 0.00000 -150.12412 0.00000 DYNA PRESS> 0.00000 277.12921 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 -995.91770 241.39803 -1237.31573 292.36346 DYNA PROP> 20.69025 -993.76728 248.20662 2.15041 226.43046 DYNA INTERN> 77.31369 105.45804 0.00000 38.46149 43.72359 DYNA EXTERN> -164.83958 -1184.61729 0.00000 -152.81566 0.00000 DYNA PRESS> 0.00000 -150.95364 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 -995.42994 236.97665 -1232.40660 287.00861 DYNA PROP> 21.13446 -993.63306 244.06717 1.79688 -41.56867 DYNA INTERN> 79.67441 119.51082 0.00000 32.13675 31.77874 DYNA EXTERN> -175.85475 -1170.02208 0.00000 -149.63049 0.00000 DYNA PRESS> 0.00000 27.71245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.42994 236.97665 -1232.40660 287.00861 DYNA PROP> 21.13446 -992.55472 244.06717 2.87523 -41.56867 DYNA INTERN> 79.67441 119.51082 0.00000 32.13675 31.77874 DYNA EXTERN> -175.85475 -1170.02208 0.00000 -149.63049 0.00000 DYNA PRESS> 0.00000 27.71245 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 -995.88695 230.72486 -1226.61181 279.43690 DYNA PROP> 21.20596 -993.57188 237.62699 2.31507 421.88971 DYNA INTERN> 82.47478 105.35109 0.00000 41.99834 37.45858 DYNA EXTERN> -161.68381 -1184.23438 0.00000 -147.97641 0.00000 DYNA PRESS> 0.00000 -281.25981 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 -995.69806 248.71286 -1244.41092 301.22264 DYNA PROP> 21.06288 -993.69091 255.84856 2.00715 419.14161 DYNA INTERN> 81.33302 117.09031 0.00000 33.18449 34.75879 DYNA EXTERN> -185.67682 -1170.58316 0.00000 -154.51754 0.00000 DYNA PRESS> 0.00000 -279.42774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.69806 248.71286 -1244.41092 301.22264 DYNA PROP> 21.06288 -994.21398 255.84856 1.48408 419.14161 DYNA INTERN> 81.33302 117.09031 0.00000 33.18449 34.75879 DYNA EXTERN> -185.67682 -1170.58316 0.00000 -154.51754 0.00000 DYNA PRESS> 0.00000 -279.42774 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 -995.59151 236.76951 -1232.36102 286.75773 DYNA PROP> 21.44314 -993.67811 243.94106 1.91340 -78.33661 DYNA INTERN> 77.78599 128.09476 0.00000 37.10778 29.40564 DYNA EXTERN> -174.40080 -1177.35420 0.00000 -153.00018 0.00000 DYNA PRESS> 0.00000 52.22441 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 -995.30972 233.69428 -1229.00400 283.03324 DYNA PROP> 21.62146 -993.67124 241.41261 1.63847 79.22221 DYNA INTERN> 82.28138 117.67891 0.00000 30.00131 38.32962 DYNA EXTERN> -167.86050 -1180.18556 0.00000 -149.24916 0.00000 DYNA PRESS> 0.00000 -52.81481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.30972 233.69428 -1229.00400 283.03324 DYNA PROP> 21.62146 -991.92731 241.41261 3.38241 79.22221 DYNA INTERN> 82.28138 117.67891 0.00000 30.00131 38.32962 DYNA EXTERN> -167.86050 -1180.18556 0.00000 -149.24916 0.00000 DYNA PRESS> 0.00000 -52.81481 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 -996.13552 244.37129 -1240.50681 295.96444 DYNA PROP> 20.95603 -993.61123 251.27455 2.52429 43.55019 DYNA INTERN> 76.36582 117.07799 0.00000 37.12254 32.10772 DYNA EXTERN> -165.46844 -1189.02161 0.00000 -148.69082 0.00000 DYNA PRESS> 0.00000 -29.03346 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 -996.02445 244.38592 -1240.41038 295.98217 DYNA PROP> 21.13507 -993.67037 251.37063 2.35408 707.57996 DYNA INTERN> 93.70354 109.52743 0.00000 32.15382 25.54269 DYNA EXTERN> -172.99135 -1174.66808 0.00000 -153.67843 0.00000 DYNA PRESS> 0.00000 -471.71997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.93933 243.81633 -1239.75565 295.29232 AVER PROP> 20.83464 -993.65617 250.66433 2.28316 246.70197 AVER INTERN> 78.06696 112.56481 0.00000 37.75080 34.64907 AVER EXTERN> -170.36597 -1181.26232 0.00000 -151.15901 0.00000 AVER PRESS> 0.00000 -164.46798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 590.00000 0.38906 8.72714 8.96660 10.56966 FLUC PROP> 0.66154 0.06478 8.48300 0.41996 250.17861 FLUC INTERN> 5.95254 7.21814 0.00000 4.78793 4.34114 FLUC EXTERN> 6.72766 7.51220 0.00000 1.76149 0.00000 FLUC PRESS> 0.00000 166.78574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.60640583E-05 5.60640583E-05 E AT STEP 0 : -993.68423 -993.68423 CORR. COEFFICIENT : 0.24983908 0.24983908 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.02445 244.38592 -1240.41038 295.98217 DYNA PROP> 21.13507 -992.97105 251.37063 3.05340 707.57996 DYNA INTERN> 93.70354 109.52743 0.00000 32.15382 25.54269 DYNA EXTERN> -172.99135 -1174.66808 0.00000 -153.67843 0.00000 DYNA PRESS> 0.00000 -471.71997 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 -996.31268 249.67950 -1245.99218 302.39335 DYNA PROP> 20.20440 -993.55240 256.15143 2.76028 467.80908 DYNA INTERN> 74.41986 106.69148 0.00000 35.86475 38.29362 DYNA EXTERN> -174.05450 -1176.59677 0.00000 -150.61062 0.00000 DYNA PRESS> 0.00000 -311.87272 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 -996.58246 252.38734 -1248.96981 305.67290 DYNA PROP> 20.43151 -993.60931 258.79548 2.97316 114.61466 DYNA INTERN> 68.05328 115.99317 0.00000 29.58758 41.58201 DYNA EXTERN> -173.17610 -1179.58548 0.00000 -151.42427 0.00000 DYNA PRESS> 0.00000 -76.40977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295200 590.40000 -996.58246 252.38734 -1248.96981 305.67290 DYNA PROP> 20.43151 -994.62013 258.79548 1.96233 114.61466 DYNA INTERN> 68.05328 115.99317 0.00000 29.58758 41.58201 DYNA EXTERN> -173.17610 -1179.58548 0.00000 -151.42427 0.00000 DYNA PRESS> 0.00000 -76.40977 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 -995.42443 232.65028 -1228.07470 281.76882 DYNA PROP> 22.24782 -993.72048 240.18900 1.70395 42.06547 DYNA INTERN> 80.59747 113.79381 0.00000 43.40692 33.95707 DYNA EXTERN> -172.41325 -1173.24983 0.00000 -154.16689 0.00000 DYNA PRESS> 0.00000 -28.04364 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 -996.47762 235.30701 -1231.78463 284.98646 DYNA PROP> 20.26837 -993.59085 241.75158 2.88677 487.18492 DYNA INTERN> 78.87217 106.28693 0.00000 39.70203 34.84251 DYNA EXTERN> -162.98195 -1173.56018 0.00000 -154.94613 0.00000 DYNA PRESS> 0.00000 -324.78995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47762 235.30701 -1231.78463 284.98646 DYNA PROP> 20.26837 -994.98600 241.75158 1.49162 487.18492 DYNA INTERN> 78.87217 106.28693 0.00000 39.70203 34.84251 DYNA EXTERN> -162.98195 -1173.56018 0.00000 -154.94613 0.00000 DYNA PRESS> 0.00000 -324.78995 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 -996.20958 252.23396 -1248.44354 305.48713 DYNA PROP> 20.80925 -993.63862 258.85944 2.57096 536.85364 DYNA INTERN> 82.77299 97.26037 0.00000 39.15706 30.84502 DYNA EXTERN> -172.03444 -1171.26794 0.00000 -155.17661 0.00000 DYNA PRESS> 0.00000 -357.90243 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 -996.06535 250.22476 -1246.29010 303.05373 DYNA PROP> 20.36551 -993.63320 256.91142 2.43214 -35.14401 DYNA INTERN> 75.94784 101.47279 0.00000 46.14000 35.75871 DYNA EXTERN> -171.88131 -1181.91418 0.00000 -151.81396 0.00000 DYNA PRESS> 0.00000 23.42934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.06535 250.22476 -1246.29010 303.05373 DYNA PROP> 20.36551 -991.48071 256.91142 4.58463 -35.14401 DYNA INTERN> 75.94784 101.47279 0.00000 46.14000 35.75871 DYNA EXTERN> -171.88131 -1181.91418 0.00000 -151.81396 0.00000 DYNA PRESS> 0.00000 23.42934 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 -996.18837 237.21221 -1233.40057 287.29389 DYNA PROP> 20.60913 -993.64172 243.80006 2.54665 214.07871 DYNA INTERN> 78.21972 116.05123 0.00000 34.85332 28.25197 DYNA EXTERN> -170.36502 -1165.38526 0.00000 -155.02654 0.00000 DYNA PRESS> 0.00000 -142.71914 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 -995.93194 232.26035 -1228.19229 281.29657 DYNA PROP> 21.02019 -993.54650 239.10456 2.38544 438.65941 DYNA INTERN> 78.76665 107.34413 0.00000 39.65678 38.02143 DYNA EXTERN> -163.33876 -1175.94656 0.00000 -152.69596 0.00000 DYNA PRESS> 0.00000 -292.43960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.93194 232.26035 -1228.19229 281.29657 DYNA PROP> 21.02019 -993.86743 239.10456 2.06451 438.65941 DYNA INTERN> 78.76665 107.34413 0.00000 39.65678 38.02143 DYNA EXTERN> -163.33876 -1175.94656 0.00000 -152.69596 0.00000 DYNA PRESS> 0.00000 -292.43960 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 -995.43906 231.04112 -1226.48018 279.81993 DYNA PROP> 21.95058 -993.59659 238.36220 1.84247 233.58281 DYNA INTERN> 78.84327 113.72311 0.00000 34.86045 48.80244 DYNA EXTERN> -172.84578 -1180.12340 0.00000 -149.74026 0.00000 DYNA PRESS> 0.00000 -155.72187 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 -995.85283 242.72193 -1238.57477 293.96687 DYNA PROP> 20.50191 -993.53012 249.43333 2.32271 -120.70027 DYNA INTERN> 69.66026 119.10302 0.00000 42.02739 33.79784 DYNA EXTERN> -166.52355 -1186.25164 0.00000 -150.38807 0.00000 DYNA PRESS> 0.00000 80.46685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.92467 243.91904 -1239.84370 295.41671 AVER PROP> 20.93832 -993.62403 250.81930 2.30063 250.91858 AVER INTERN> 77.98929 111.67898 0.00000 37.87490 34.32713 AVER EXTERN> -170.64915 -1178.34390 0.00000 -152.72095 0.00000 AVER PRESS> 0.00000 -167.27905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 592.00000 0.40880 8.57315 8.82435 10.38316 FLUC PROP> 0.69713 0.06905 8.31759 0.44289 254.59003 FLUC INTERN> 6.16581 7.36925 0.00000 4.08741 4.12566 FLUC EXTERN> 7.79154 7.60888 0.00000 2.05305 0.00000 FLUC PRESS> 0.00000 169.72668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.30891116E-05 6.30891116E-05 E AT STEP 0 : -993.65561 -993.65561 CORR. COEFFICIENT : 0.26377303 0.26377303 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.85283 242.72193 -1238.57477 293.96687 DYNA PROP> 20.50191 -991.35264 249.43333 4.50019 -120.70027 DYNA INTERN> 69.66026 119.10302 0.00000 42.02739 33.79784 DYNA EXTERN> -166.52355 -1186.25164 0.00000 -150.38807 0.00000 DYNA PRESS> 0.00000 80.46685 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 -995.68809 250.29203 -1245.98012 303.13521 DYNA PROP> 20.88192 -993.54666 257.23043 2.14142 351.77572 DYNA INTERN> 74.97750 110.17210 0.00000 40.04429 38.77289 DYNA EXTERN> -172.13160 -1186.10683 0.00000 -151.70846 0.00000 DYNA PRESS> 0.00000 -234.51714 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 -995.41394 237.20687 -1232.62080 287.28742 DYNA PROP> 20.73894 -993.51768 244.20631 1.89626 245.75141 DYNA INTERN> 75.67381 121.47433 0.00000 39.65561 33.97946 DYNA EXTERN> -172.66451 -1178.22884 0.00000 -152.51066 0.00000 DYNA PRESS> 0.00000 -163.83427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41394 237.20687 -1232.62080 287.28742 DYNA PROP> 20.73894 -993.55801 244.20631 1.85593 245.75141 DYNA INTERN> 75.67381 121.47433 0.00000 39.65561 33.97946 DYNA EXTERN> -172.66451 -1178.22884 0.00000 -152.51066 0.00000 DYNA PRESS> 0.00000 -163.83427 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 -994.88234 231.06078 -1225.94312 279.84374 DYNA PROP> 21.76470 -993.57538 238.60831 1.30696 -247.77255 DYNA INTERN> 78.64720 110.07130 0.00000 42.87642 41.77186 DYNA EXTERN> -166.18614 -1182.54167 0.00000 -150.58210 0.00000 DYNA PRESS> 0.00000 165.18170 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 -996.46781 251.34561 -1247.81342 304.41123 DYNA PROP> 19.06413 -993.49675 257.30421 2.97107 192.98268 DYNA INTERN> 70.65506 112.00818 0.00000 45.91666 34.24957 DYNA EXTERN> -188.04091 -1169.33260 0.00000 -153.26938 0.00000 DYNA PRESS> 0.00000 -128.65512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46781 251.34561 -1247.81342 304.41123 DYNA PROP> 19.06413 -994.34060 257.30421 2.12722 192.98268 DYNA INTERN> 70.65506 112.00818 0.00000 45.91666 34.24957 DYNA EXTERN> -188.04091 -1169.33260 0.00000 -153.26938 0.00000 DYNA PRESS> 0.00000 -128.65512 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 -995.48681 242.95337 -1238.44018 294.24716 DYNA PROP> 20.83252 -993.72073 249.96900 1.76608 437.13303 DYNA INTERN> 74.81043 106.15828 0.00000 44.61703 38.54811 DYNA EXTERN> -178.19933 -1172.12921 0.00000 -152.24549 0.00000 DYNA PRESS> 0.00000 -291.42202 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 -995.59880 241.87986 -1237.47867 292.94701 DYNA PROP> 21.33347 -993.71385 248.82342 1.88495 457.64421 DYNA INTERN> 79.88005 105.66438 0.00000 37.56282 32.86464 DYNA EXTERN> -172.63809 -1168.21589 0.00000 -152.59658 0.00000 DYNA PRESS> 0.00000 -305.09614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.59880 241.87986 -1237.47867 292.94701 DYNA PROP> 21.33347 -993.19169 248.82342 2.40712 457.64421 DYNA INTERN> 79.88005 105.66438 0.00000 37.56282 32.86464 DYNA EXTERN> -172.63809 -1168.21589 0.00000 -152.59658 0.00000 DYNA PRESS> 0.00000 -305.09614 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 -996.44799 265.97290 -1262.42089 322.12671 DYNA PROP> 19.59232 -993.63048 271.98422 2.81751 683.58670 DYNA INTERN> 73.60046 105.75012 0.00000 31.57418 33.92962 DYNA EXTERN> -177.11550 -1178.34857 0.00000 -151.81119 0.00000 DYNA PRESS> 0.00000 -455.72446 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 -995.26677 234.91403 -1230.18080 284.51051 DYNA PROP> 21.27020 -993.75235 242.22113 1.51442 500.60690 DYNA INTERN> 76.69990 115.45035 0.00000 35.43743 35.78515 DYNA EXTERN> -167.60009 -1179.74508 0.00000 -146.20846 0.00000 DYNA PRESS> 0.00000 -333.73793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26677 234.91403 -1230.18080 284.51051 DYNA PROP> 21.27020 -992.79324 242.22113 2.47353 500.60690 DYNA INTERN> 76.69990 115.45035 0.00000 35.43743 35.78515 DYNA EXTERN> -167.60009 -1179.74508 0.00000 -146.20846 0.00000 DYNA PRESS> 0.00000 -333.73793 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 -995.64873 242.76686 -1238.41559 294.02128 DYNA PROP> 20.77272 -993.56452 249.55594 2.08421 -227.36280 DYNA INTERN> 77.50147 115.80464 0.00000 42.65524 32.41186 DYNA EXTERN> -174.29029 -1189.68319 0.00000 -142.81532 0.00000 DYNA PRESS> 0.00000 151.57520 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 -996.09523 245.91913 -1242.01436 297.83907 DYNA PROP> 20.07782 -993.53864 252.14775 2.55659 -202.50345 DYNA INTERN> 74.21065 105.41815 0.00000 41.91402 32.70149 DYNA EXTERN> -171.57687 -1178.97778 0.00000 -145.70404 0.00000 DYNA PRESS> 0.00000 135.00230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.83128 244.30963 -1240.14091 295.88977 AVER PROP> 20.65361 -993.61036 250.97362 2.22092 232.18698 AVER INTERN> 76.48132 111.72957 0.00000 40.29444 35.65417 AVER EXTERN> -173.83484 -1180.33568 0.00000 -150.12989 0.00000 AVER PRESS> 0.00000 -154.79132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 594.00000 0.35849 8.26077 8.47556 10.00484 FLUC PROP> 0.62799 0.07963 8.06674 0.38626 272.56874 FLUC INTERN> 5.83765 6.79155 0.00000 4.23996 3.96626 FLUC EXTERN> 7.28273 9.68156 0.00000 3.20538 0.00000 FLUC PRESS> 0.00000 181.71249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.37129005E-04 -1.37129005E-04 E AT STEP 0 : -993.54172 -993.54172 CORR. COEFFICIENT : -0.49713964 -0.49713964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.09523 245.91913 -1242.01436 297.83907 DYNA PROP> 20.07782 -993.69904 252.14775 2.39619 -202.50345 DYNA INTERN> 74.21065 105.41815 0.00000 41.91402 32.70149 DYNA EXTERN> -171.57687 -1178.97778 0.00000 -145.70404 0.00000 DYNA PRESS> 0.00000 135.00230 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 -995.95847 251.84353 -1247.80200 305.01427 DYNA PROP> 20.89070 -993.69357 258.52279 2.26491 16.24912 DYNA INTERN> 83.00418 98.97023 0.00000 35.95389 36.60388 DYNA EXTERN> -160.29418 -1191.11976 0.00000 -150.92025 0.00000 DYNA PRESS> 0.00000 -10.83274 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 -996.24136 246.85722 -1243.09858 298.97522 DYNA PROP> 20.91316 -993.59144 253.50165 2.64992 306.92594 DYNA INTERN> 84.52561 110.14185 0.00000 38.74908 26.99292 DYNA EXTERN> -162.94942 -1189.76755 0.00000 -150.79108 0.00000 DYNA PRESS> 0.00000 -204.61729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.24136 246.85722 -1243.09858 298.97522 DYNA PROP> 20.91316 -993.10356 253.50165 3.13781 306.92594 DYNA INTERN> 84.52561 110.14185 0.00000 38.74908 26.99292 DYNA EXTERN> -162.94942 -1189.76755 0.00000 -150.79108 0.00000 DYNA PRESS> 0.00000 -204.61729 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 -996.41237 250.34604 -1246.75842 303.20062 DYNA PROP> 20.05872 -993.62763 256.65606 2.78475 688.63977 DYNA INTERN> 82.58943 107.30065 0.00000 48.85295 30.48636 DYNA EXTERN> -184.48851 -1174.65481 0.00000 -156.84449 0.00000 DYNA PRESS> 0.00000 -459.09318 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 -995.77335 237.86286 -1233.63621 288.08192 DYNA PROP> 20.79853 -993.56920 244.71442 2.20415 321.38212 DYNA INTERN> 75.77629 118.28248 0.00000 37.25392 40.54176 DYNA EXTERN> -178.70920 -1169.66149 0.00000 -157.11996 0.00000 DYNA PRESS> 0.00000 -214.25474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.77335 237.86286 -1233.63621 288.08192 DYNA PROP> 20.79853 -993.14406 244.71442 2.62929 321.38212 DYNA INTERN> 75.77629 118.28248 0.00000 37.25392 40.54176 DYNA EXTERN> -178.70920 -1169.66149 0.00000 -157.11996 0.00000 DYNA PRESS> 0.00000 -214.25474 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 -996.02142 241.86826 -1237.88967 292.93296 DYNA PROP> 20.59702 -993.51963 248.41671 2.50178 67.68686 DYNA INTERN> 78.41290 106.99533 0.00000 41.62318 37.71604 DYNA EXTERN> -178.50872 -1171.80202 0.00000 -152.32639 0.00000 DYNA PRESS> 0.00000 -45.12458 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 -995.39756 244.71151 -1240.10907 296.37650 DYNA PROP> 20.95553 -993.55040 251.74627 1.84716 110.23056 DYNA INTERN> 83.95911 108.86346 0.00000 38.08302 34.57729 DYNA EXTERN> -166.97859 -1185.36896 0.00000 -153.24439 0.00000 DYNA PRESS> 0.00000 -73.48704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.39756 244.71151 -1240.10907 296.37650 DYNA PROP> 20.95553 -994.55199 251.74627 0.84556 110.23056 DYNA INTERN> 83.95911 108.86346 0.00000 38.08302 34.57729 DYNA EXTERN> -166.97859 -1185.36896 0.00000 -153.24439 0.00000 DYNA PRESS> 0.00000 -73.48704 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 -995.95137 260.25530 -1256.20667 315.20199 DYNA PROP> 20.38736 -993.59015 266.80916 2.36121 253.32890 DYNA INTERN> 69.63604 107.71873 0.00000 41.41456 32.81365 DYNA EXTERN> -168.03980 -1184.73801 0.00000 -155.01184 0.00000 DYNA PRESS> 0.00000 -168.88593 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 -995.60829 240.51510 -1236.12339 291.29411 DYNA PROP> 21.51582 -993.54868 247.53402 2.05962 289.51664 DYNA INTERN> 84.10121 113.38621 0.00000 38.70698 32.53922 DYNA EXTERN> -184.05110 -1167.63675 0.00000 -153.16916 0.00000 DYNA PRESS> 0.00000 -193.01109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.60829 240.51510 -1236.12339 291.29411 DYNA PROP> 21.51582 -991.69988 247.53402 3.90841 289.51664 DYNA INTERN> 84.10121 113.38621 0.00000 38.70698 32.53922 DYNA EXTERN> -184.05110 -1167.63675 0.00000 -153.16916 0.00000 DYNA PRESS> 0.00000 -193.01109 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 -995.96483 247.91503 -1243.87986 300.25636 DYNA PROP> 20.57833 -993.56741 254.48939 2.39742 -41.93871 DYNA INTERN> 76.97778 112.54582 0.00000 36.23264 35.84921 DYNA EXTERN> -176.71429 -1175.98134 0.00000 -152.78968 0.00000 DYNA PRESS> 0.00000 27.95914 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 -995.04224 233.40197 -1228.44420 282.67921 DYNA PROP> 22.24504 -993.59609 241.08423 1.44614 354.73235 DYNA INTERN> 89.89020 111.10590 0.00000 40.13624 39.57134 DYNA EXTERN> -179.42474 -1176.88335 0.00000 -152.83979 0.00000 DYNA PRESS> 0.00000 -236.48823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.84204 245.38348 -1241.22552 297.19033 AVER PROP> 20.86667 -993.58653 252.14856 2.25552 271.77375 AVER INTERN> 77.92420 110.09188 0.00000 39.50219 35.28413 AVER EXTERN> -172.77189 -1178.08353 0.00000 -153.17249 0.00000 AVER PRESS> 0.00000 -181.18250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 596.00000 0.35146 8.50347 8.72182 10.29877 FLUC PROP> 0.58543 0.06785 8.29435 0.37511 232.56793 FLUC INTERN> 5.98554 6.60088 0.00000 4.11278 4.27390 FLUC EXTERN> 7.41343 6.92209 0.00000 2.22430 0.00000 FLUC PRESS> 0.00000 155.04528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18842436E-04 1.18842436E-04 E AT STEP 0 : -993.64601 -993.64601 CORR. COEFFICIENT : 0.50562019 0.50562019 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.04224 233.40197 -1228.44420 282.67921 DYNA PROP> 22.24504 -988.19225 241.08423 6.84998 354.73235 DYNA INTERN> 89.89020 111.10590 0.00000 40.13624 39.57134 DYNA EXTERN> -179.42474 -1176.88335 0.00000 -152.83979 0.00000 DYNA PRESS> 0.00000 -236.48823 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 -995.86414 246.26785 -1242.13199 298.26141 DYNA PROP> 21.03548 -993.54503 253.23815 2.31911 -465.98799 DYNA INTERN> 71.70137 105.81188 0.00000 50.99026 35.39171 DYNA EXTERN> -165.96270 -1193.79315 0.00000 -146.27137 0.00000 DYNA PRESS> 0.00000 310.65866 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 -996.18003 241.00954 -1237.18957 291.89294 DYNA PROP> 20.55558 -993.56393 247.49423 2.61610 165.01204 DYNA INTERN> 69.28641 108.35353 0.00000 48.07013 34.59094 DYNA EXTERN> -170.23675 -1180.07913 0.00000 -147.17470 0.00000 DYNA PRESS> 0.00000 -110.00803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.18003 241.00954 -1237.18957 291.89294 DYNA PROP> 20.55558 -992.90993 247.49423 3.27011 165.01204 DYNA INTERN> 69.28641 108.35353 0.00000 48.07013 34.59094 DYNA EXTERN> -170.23675 -1180.07913 0.00000 -147.17470 0.00000 DYNA PRESS> 0.00000 -110.00803 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 -996.19381 254.73616 -1250.92997 308.51761 DYNA PROP> 21.11496 -993.65433 261.37976 2.53948 279.08623 DYNA INTERN> 73.53835 112.96201 0.00000 38.86267 38.59642 DYNA EXTERN> -191.31517 -1175.56334 0.00000 -148.01092 0.00000 DYNA PRESS> 0.00000 -186.05749 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 -996.72333 243.64825 -1240.37158 295.08875 DYNA PROP> 20.56591 -993.65542 249.80474 3.06791 713.86617 DYNA INTERN> 81.37382 106.09674 0.00000 41.88760 35.57822 DYNA EXTERN> -186.46288 -1170.14674 0.00000 -148.69833 0.00000 DYNA PRESS> 0.00000 -475.91078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72333 243.64825 -1240.37158 295.08875 DYNA PROP> 20.56591 -994.97756 249.80474 1.74577 713.86617 DYNA INTERN> 81.37382 106.09674 0.00000 41.88760 35.57822 DYNA EXTERN> -186.46288 -1170.14674 0.00000 -148.69833 0.00000 DYNA PRESS> 0.00000 -475.91078 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 -996.14804 247.38740 -1243.53543 299.61733 DYNA PROP> 20.86563 -993.64766 254.12867 2.50038 196.05662 DYNA INTERN> 78.92809 104.25544 0.00000 30.45672 35.05373 DYNA EXTERN> -162.50382 -1181.69012 0.00000 -148.03548 0.00000 DYNA PRESS> 0.00000 -130.70441 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 -995.94057 248.87828 -1244.81884 301.42297 DYNA PROP> 20.88785 -993.49712 255.57609 2.44344 369.10463 DYNA INTERN> 77.81738 115.60160 0.00000 36.83862 32.19271 DYNA EXTERN> -185.31922 -1170.51796 0.00000 -151.43198 0.00000 DYNA PRESS> 0.00000 -246.06976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.94057 248.87828 -1244.81884 301.42297 DYNA PROP> 20.88785 -991.07664 255.57609 4.86393 369.10463 DYNA INTERN> 77.81738 115.60160 0.00000 36.83862 32.19271 DYNA EXTERN> -185.31922 -1170.51796 0.00000 -151.43198 0.00000 DYNA PRESS> 0.00000 -246.06976 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 -995.04321 206.88937 -1201.93258 250.56911 DYNA PROP> 22.73404 -993.57884 214.74597 1.46437 43.58796 DYNA INTERN> 91.57801 127.98845 0.00000 36.03122 37.47858 DYNA EXTERN> -170.45726 -1174.78549 0.00000 -149.76610 0.00000 DYNA PRESS> 0.00000 -29.05864 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 -995.81389 244.26392 -1240.07780 295.83440 DYNA PROP> 21.64013 -993.47677 251.41203 2.33711 391.01236 DYNA INTERN> 81.94235 110.05322 0.00000 39.41086 36.52102 DYNA EXTERN> -173.04914 -1185.11572 0.00000 -149.84041 0.00000 DYNA PRESS> 0.00000 -260.67491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.81389 244.26392 -1240.07780 295.83440 DYNA PROP> 21.64013 -993.59487 251.41203 2.21901 391.01236 DYNA INTERN> 81.94235 110.05322 0.00000 39.41086 36.52102 DYNA EXTERN> -173.04914 -1185.11572 0.00000 -149.84041 0.00000 DYNA PRESS> 0.00000 -260.67491 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 -996.02638 248.37227 -1244.39865 300.81013 DYNA PROP> 20.68193 -993.36786 255.01199 2.65852 194.63985 DYNA INTERN> 76.62795 99.63418 0.00000 35.24553 39.91431 DYNA EXTERN> -173.99558 -1169.87879 0.00000 -151.94625 0.00000 DYNA PRESS> 0.00000 -129.75990 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 -996.59915 262.21921 -1258.81836 317.58052 DYNA PROP> 20.12979 -993.48705 268.56375 3.11210 195.98877 DYNA INTERN> 68.92342 110.22467 0.00000 38.59202 36.98984 DYNA EXTERN> -189.78392 -1169.69287 0.00000 -154.07151 0.00000 DYNA PRESS> 0.00000 -130.65918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.88017 243.41265 -1239.29282 294.80342 AVER PROP> 21.18120 -993.56676 250.35465 2.31341 240.17759 AVER INTERN> 79.63869 109.52644 0.00000 37.51382 35.43292 AVER EXTERN> -173.52944 -1178.35994 0.00000 -149.51531 0.00000 AVER PRESS> 0.00000 -160.11839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 598.00000 0.39010 8.75464 8.99658 10.60297 FLUC PROP> 0.61825 0.09126 8.51974 0.41872 312.99845 FLUC INTERN> 6.29390 7.11654 0.00000 4.49444 4.33596 FLUC EXTERN> 8.94598 6.64882 0.00000 2.13656 0.00000 FLUC PRESS> 0.00000 208.66564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.97858830E-04 1.97858830E-04 E AT STEP 0 : -993.66579 -993.66579 CORR. COEFFICIENT : 0.62588912 0.62588912 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.59915 262.21921 -1258.81836 317.58052 DYNA PROP> 20.12979 -994.84521 268.56375 1.75394 195.98877 DYNA INTERN> 68.92342 110.22467 0.00000 38.59202 36.98984 DYNA EXTERN> -189.78392 -1169.69287 0.00000 -154.07151 0.00000 DYNA PRESS> 0.00000 -130.65918 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 -995.97779 239.01633 -1234.99412 289.47891 DYNA PROP> 21.13798 -993.51906 245.92858 2.45873 193.45662 DYNA INTERN> 78.82125 113.48539 0.00000 40.60062 36.24126 DYNA EXTERN> -173.84186 -1176.84136 0.00000 -153.45942 0.00000 DYNA PRESS> 0.00000 -128.97108 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 -996.03078 246.94033 -1242.97111 299.07588 DYNA PROP> 20.99409 -993.55498 253.91186 2.47580 364.27094 DYNA INTERN> 83.34774 110.98469 0.00000 38.55170 31.24434 DYNA EXTERN> -168.21962 -1185.79690 0.00000 -153.08307 0.00000 DYNA PRESS> 0.00000 -242.84729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.03078 246.94033 -1242.97111 299.07588 DYNA PROP> 20.99409 -994.81624 253.91186 1.21454 364.27094 DYNA INTERN> 83.34774 110.98469 0.00000 38.55170 31.24434 DYNA EXTERN> -168.21962 -1185.79690 0.00000 -153.08307 0.00000 DYNA PRESS> 0.00000 -242.84729 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 -995.90966 246.96427 -1242.87393 299.10487 DYNA PROP> 21.44767 -993.44345 253.90629 2.46621 146.60679 DYNA INTERN> 79.73572 109.01968 0.00000 42.27453 35.01590 DYNA EXTERN> -180.49023 -1175.94249 0.00000 -152.48703 0.00000 DYNA PRESS> 0.00000 -97.73786 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 -995.51761 247.28810 -1242.80571 299.49708 DYNA PROP> 21.65444 -993.48285 254.56986 2.03475 105.24078 DYNA INTERN> 83.62300 108.16193 0.00000 32.30737 39.52749 DYNA EXTERN> -170.60148 -1184.52076 0.00000 -151.30326 0.00000 DYNA PRESS> 0.00000 -70.16052 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> 299400 598.80000 -995.51761 247.28810 -1242.80571 299.49708 DYNA PROP> 21.65444 -994.56503 254.56986 0.95257 105.24078 DYNA INTERN> 83.62300 108.16193 0.00000 32.30737 39.52749 DYNA EXTERN> -170.60148 -1184.52076 0.00000 -151.30326 0.00000 DYNA PRESS> 0.00000 -70.16052 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 -995.47498 235.14257 -1230.61755 284.78730 DYNA PROP> 21.39488 -993.42386 242.30332 2.05112 440.50836 DYNA INTERN> 88.69755 104.33732 0.00000 48.88937 35.40296 DYNA EXTERN> -185.76968 -1172.61395 0.00000 -149.56113 0.00000 DYNA PRESS> 0.00000 -293.67224 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 -995.43497 236.78591 -1232.22087 286.77759 DYNA PROP> 21.56653 -993.41537 244.06657 2.01959 557.62987 DYNA INTERN> 87.45813 114.81226 0.00000 33.27353 35.77612 DYNA EXTERN> -176.33691 -1180.12909 0.00000 -147.07492 0.00000 DYNA PRESS> 0.00000 -371.75324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.43497 236.78591 -1232.22087 286.77759 DYNA PROP> 21.56653 -994.09357 244.06657 1.34139 557.62987 DYNA INTERN> 87.45813 114.81226 0.00000 33.27353 35.77612 DYNA EXTERN> -176.33691 -1180.12909 0.00000 -147.07492 0.00000 DYNA PRESS> 0.00000 -371.75324 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 -996.13339 256.12617 -1252.25956 310.20109 DYNA PROP> 20.98450 -993.48841 262.76075 2.64497 -7.49601 DYNA INTERN> 81.78534 100.12947 0.00000 39.42253 32.43746 DYNA EXTERN> -171.77895 -1188.23263 0.00000 -146.02279 0.00000 DYNA PRESS> 0.00000 4.99734 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 -995.87619 252.34793 -1248.22413 305.62517 DYNA PROP> 20.76780 -993.46764 259.13889 2.40855 76.57390 DYNA INTERN> 71.19909 101.12358 0.00000 47.63589 43.20312 DYNA EXTERN> -169.28414 -1194.12379 0.00000 -147.97789 0.00000 DYNA PRESS> 0.00000 -51.04927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.87619 252.34793 -1248.22413 305.62517 DYNA PROP> 20.76780 -991.31453 259.13889 4.56167 76.57390 DYNA INTERN> 71.19909 101.12358 0.00000 47.63589 43.20312 DYNA EXTERN> -169.28414 -1194.12379 0.00000 -147.97789 0.00000 DYNA PRESS> 0.00000 -51.04927 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 -996.70424 251.63635 -1248.34059 304.76335 DYNA PROP> 19.45076 -993.46095 257.65602 3.24329 334.45560 DYNA INTERN> 71.56245 106.49125 0.00000 37.50433 36.36195 DYNA EXTERN> -168.59969 -1181.16513 0.00000 -150.49576 0.00000 DYNA PRESS> 0.00000 -222.97040 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 -996.37740 246.06996 -1242.44736 298.02175 DYNA PROP> 20.04044 -993.48744 252.20614 2.88996 85.33306 DYNA INTERN> 74.65826 101.86368 0.00000 41.21656 34.95094 DYNA EXTERN> -163.56880 -1180.32928 0.00000 -151.23872 0.00000 DYNA PRESS> 0.00000 -56.88871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.82019 244.13847 -1239.95867 295.68248 AVER PROP> 21.16831 -993.49749 251.10486 2.32271 256.13939 AVER INTERN> 79.76063 109.00608 0.00000 40.16269 34.89854 AVER EXTERN> -173.54934 -1179.84033 0.00000 -150.39694 0.00000 AVER PRESS> 0.00000 -170.75960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 600.00000 0.39742 8.15055 8.41632 9.87134 FLUC PROP> 0.65980 0.06891 7.90519 0.42936 231.86377 FLUC INTERN> 6.22904 6.91841 0.00000 5.63942 4.18950 FLUC EXTERN> 6.93370 7.56280 0.00000 2.53869 0.00000 FLUC PRESS> 0.00000 154.57585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44653094E-05 1.44653094E-05 E AT STEP 0 : -993.50473 -993.50473 CORR. COEFFICIENT : 6.05982412E-02 6.05982412E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37740 246.06996 -1242.44736 298.02175 DYNA PROP> 20.04044 -992.95192 252.20614 3.42548 85.33306 DYNA INTERN> 74.65826 101.86368 0.00000 41.21656 34.95094 DYNA EXTERN> -163.56880 -1180.32928 0.00000 -151.23872 0.00000 DYNA PRESS> 0.00000 -56.88871 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 -995.93250 250.35231 -1246.28480 303.20821 DYNA PROP> 20.52790 -993.56620 256.88830 2.36629 448.26325 DYNA INTERN> 77.51579 98.83115 0.00000 37.80418 33.08047 DYNA EXTERN> -169.69362 -1170.21847 0.00000 -153.60430 0.00000 DYNA PRESS> 0.00000 -298.84217 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 -996.27228 245.95934 -1242.23162 297.88777 DYNA PROP> 20.39620 -993.59962 252.26137 2.67266 46.17585 DYNA INTERN> 71.64210 102.55439 0.00000 44.06381 31.03291 DYNA EXTERN> -164.77874 -1175.71118 0.00000 -151.03491 0.00000 DYNA PRESS> 0.00000 -30.78390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04432 OLD TEMPERATURE - 297.8878 NEW TEMPERATURE - 324.8786 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8982971 VELOCITY : 4.18664121E-15 -1.61338086E-14 8.34574880E-03 ANGULAR MOMENTUM : 98.749002 255.39029 -8.97520990E-10 KINETIC ENERGY : 0.12248797 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -974.25563 267.97598 -1242.23162 324.55271 DYNA PROP> 20.39620 -972.15457 274.28313 2.10107 48.83037 DYNA INTERN> 71.64210 102.55439 0.00000 44.06381 31.03291 DYNA EXTERN> -164.77874 -1175.71118 0.00000 -151.03491 0.00000 DYNA PRESS> 0.00000 -32.55358 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 -973.39278 252.02631 -1225.41909 305.23564 DYNA PROP> 21.47048 -971.25434 259.19381 2.13843 548.91856 DYNA INTERN> 84.35076 105.44827 0.00000 45.33459 36.53726 DYNA EXTERN> -160.73387 -1184.57564 0.00000 -151.78046 0.00000 DYNA PRESS> 0.00000 -365.94571 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 -973.56487 265.97743 -1239.54230 322.13220 DYNA PROP> 21.13639 -971.17971 273.02184 2.38516 -283.26667 DYNA INTERN> 76.63860 109.63441 0.00000 45.02521 29.69233 DYNA EXTERN> -176.54385 -1173.46134 0.00000 -150.52767 0.00000 DYNA PRESS> 0.00000 188.84445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98037 OLD TEMPERATURE - 322.1322 NEW TEMPERATURE - 309.6108 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9129256 VELOCITY : 1.63182794E-15 -1.32955341E-15 -3.65366075E-03 ANGULAR MOMENTUM : 95.891364 92.477465 -3.40334768E-10 KINETIC ENERGY : 2.34757377E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.96229 255.58000 -1239.54230 309.53961 DYNA PROP> 21.13639 -981.61215 262.62186 2.35014 -284.48731 DYNA INTERN> 76.63860 109.63441 0.00000 45.02521 29.69233 DYNA EXTERN> -176.54385 -1173.46134 0.00000 -150.52767 0.00000 DYNA PRESS> 0.00000 189.65821 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 -984.48881 243.13967 -1227.62848 294.47280 DYNA PROP> 20.50810 -981.54591 249.58424 2.94290 470.29349 DYNA INTERN> 76.37960 111.80169 0.00000 45.70737 44.31340 DYNA EXTERN> -175.45610 -1179.29703 0.00000 -151.07741 0.00000 DYNA PRESS> 0.00000 -313.52900 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 -983.65806 241.27775 -1224.93581 292.21778 DYNA PROP> 21.58106 -981.54779 248.47031 2.11027 496.97047 DYNA INTERN> 85.36426 114.25822 0.00000 41.78835 48.19899 DYNA EXTERN> -184.49486 -1179.17304 0.00000 -150.87774 0.00000 DYNA PRESS> 0.00000 -331.31364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.65806 241.27775 -1224.93581 292.21778 DYNA PROP> 21.58106 -982.05585 248.47031 1.60221 496.97047 DYNA INTERN> 85.36426 114.25822 0.00000 41.78835 48.19899 DYNA EXTERN> -184.49486 -1179.17304 0.00000 -150.87774 0.00000 DYNA PRESS> 0.00000 -331.31364 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 -984.40097 268.00535 -1252.40632 324.58827 DYNA PROP> 20.76829 -981.64414 274.69962 2.75682 75.70559 DYNA INTERN> 72.68358 103.56177 0.00000 48.87235 43.20790 DYNA EXTERN> -168.29221 -1198.94342 0.00000 -153.49628 0.00000 DYNA PRESS> 0.00000 -50.47039 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 -984.27242 253.44836 -1237.72078 306.95792 DYNA PROP> 20.61714 -981.65669 260.26394 2.61573 321.45276 DYNA INTERN> 82.91445 108.43354 0.00000 37.02457 46.75479 DYNA EXTERN> -178.54178 -1181.75345 0.00000 -152.55290 0.00000 DYNA PRESS> 0.00000 -214.30184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98719 OLD TEMPERATURE - 306.9579 NEW TEMPERATURE - 299.1447 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0076664 VELOCITY : -7.86343088E-15 7.57681301E-15 -1.06981896E-02 ANGULAR MOMENTUM : 44.531127 -140.91588 -1.75646119E-10 KINETIC ENERGY : 0.20127201 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.99003 246.73074 -1237.72078 298.82204 DYNA PROP> 20.61714 -988.71512 253.54484 2.27491 320.67329 DYNA INTERN> 82.91445 108.43354 0.00000 37.02457 46.75479 DYNA EXTERN> -178.54178 -1181.75345 0.00000 -152.55290 0.00000 DYNA PRESS> 0.00000 -213.78219 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 -990.15957 233.56034 -1223.71991 282.87102 DYNA PROP> 21.73784 -988.39433 241.04940 1.76524 312.54696 DYNA INTERN> 90.30350 110.58973 0.00000 46.51482 41.24699 DYNA EXTERN> -179.06854 -1180.77906 0.00000 -152.52733 0.00000 DYNA PRESS> 0.00000 -208.36464 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 -990.59158 246.68103 -1237.27261 298.76183 DYNA PROP> 21.03973 -988.31079 253.72428 2.28079 74.17196 DYNA INTERN> 83.54531 103.57508 0.00000 37.03283 44.37376 DYNA EXTERN> -177.83734 -1177.08451 0.00000 -150.87774 0.00000 DYNA PRESS> 0.00000 -49.44798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.59620 246.84339 -1232.43959 298.95847 AVER PROP> 21.11179 -983.28147 253.79145 2.31473 256.90606 AVER INTERN> 80.45450 109.24419 0.00000 43.44796 37.97847 AVER EXTERN> -173.51484 -1178.41160 0.00000 -151.63826 0.00000 AVER PRESS> 0.00000 -171.27071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 602.00000 7.49315 9.70615 8.78890 11.75537 FLUC PROP> 0.61881 7.52241 9.61776 0.37318 238.84076 FLUC INTERN> 6.43499 6.63007 0.00000 4.28139 4.43641 FLUC EXTERN> 6.89019 7.61424 0.00000 1.30808 0.00000 FLUC PRESS> 0.00000 159.22717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.63358637E-06 -7.63358637E-06 E AT STEP 0 : -983.27764 -983.27764 CORR. COEFFICIENT : -2.92941391E-04 -2.92941391E-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> 301000 602.00000 -990.59158 246.68103 -1237.27261 298.76183 DYNA PROP> 21.03973 -988.93351 253.72428 1.65807 74.17196 DYNA INTERN> 83.54531 103.57508 0.00000 37.03283 44.37376 DYNA EXTERN> -177.83734 -1177.08451 0.00000 -150.87774 0.00000 DYNA PRESS> 0.00000 -49.44798 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 -990.42436 249.09488 -1239.51924 301.68531 DYNA PROP> 21.36329 -988.47821 256.43789 1.94615 439.35393 DYNA INTERN> 85.95036 111.92986 0.00000 45.19590 37.12698 DYNA EXTERN> -184.26159 -1184.22285 0.00000 -151.23791 0.00000 DYNA PRESS> 0.00000 -292.90262 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 -990.50254 234.61989 -1225.12243 284.15427 DYNA PROP> 21.46484 -988.39921 241.93394 2.10332 -45.86788 DYNA INTERN> 88.68126 114.43332 0.00000 41.40486 32.79321 DYNA EXTERN> -175.76304 -1172.44866 0.00000 -154.22337 0.00000 DYNA PRESS> 0.00000 30.57859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.50254 234.61989 -1225.12243 284.15427 DYNA PROP> 21.46484 -987.67772 241.93394 2.82482 -45.86788 DYNA INTERN> 88.68126 114.43332 0.00000 41.40486 32.79321 DYNA EXTERN> -175.76304 -1172.44866 0.00000 -154.22337 0.00000 DYNA PRESS> 0.00000 30.57859 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 -990.56668 240.65022 -1231.21690 291.45776 DYNA PROP> 21.26145 -988.38952 247.83527 2.17716 234.59808 DYNA INTERN> 76.66952 111.34791 0.00000 39.28659 47.30697 DYNA EXTERN> -174.95365 -1178.81388 0.00000 -152.06037 0.00000 DYNA PRESS> 0.00000 -156.39872 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 -990.31988 226.84613 -1217.16600 274.73926 DYNA PROP> 21.60975 -988.45934 234.26517 1.86053 391.15999 DYNA INTERN> 75.21918 106.78934 0.00000 54.22944 50.00679 DYNA EXTERN> -174.66964 -1177.22608 0.00000 -151.51503 0.00000 DYNA PRESS> 0.00000 -260.77332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.31988 226.84613 -1217.16600 274.73926 DYNA PROP> 21.60975 -987.98826 234.26517 2.33161 391.15999 DYNA INTERN> 75.21918 106.78934 0.00000 54.22944 50.00679 DYNA EXTERN> -174.66964 -1177.22608 0.00000 -151.51503 0.00000 DYNA PRESS> 0.00000 -260.77332 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 -990.65303 238.20480 -1228.85783 288.49605 DYNA PROP> 21.38312 -988.35886 245.24834 2.29417 258.34258 DYNA INTERN> 83.16402 99.88920 0.00000 43.40494 39.54767 DYNA EXTERN> -165.10587 -1177.77182 0.00000 -151.98596 0.00000 DYNA PRESS> 0.00000 -172.22839 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 -991.13478 250.95770 -1242.09248 303.94142 DYNA PROP> 20.27149 -988.37459 257.55348 2.76019 241.03506 DYNA INTERN> 77.27007 112.13382 0.00000 28.46555 34.90922 DYNA EXTERN> -167.12158 -1176.09395 0.00000 -151.65561 0.00000 DYNA PRESS> 0.00000 -160.69004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.13478 250.95770 -1242.09248 303.94142 DYNA PROP> 20.27149 -988.10332 257.55348 3.03147 241.03506 DYNA INTERN> 77.27007 112.13382 0.00000 28.46555 34.90922 DYNA EXTERN> -167.12158 -1176.09395 0.00000 -151.65561 0.00000 DYNA PRESS> 0.00000 -160.69004 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 -990.92049 252.60565 -1243.52614 305.93730 DYNA PROP> 21.23254 -988.41362 259.87813 2.50686 700.21717 DYNA INTERN> 80.20440 120.82920 0.00000 32.42857 27.23749 DYNA EXTERN> -174.78954 -1177.43048 0.00000 -152.00578 0.00000 DYNA PRESS> 0.00000 -466.81144 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 -991.02412 239.40723 -1230.43136 289.95235 DYNA PROP> 20.93124 -988.46865 246.25640 2.55548 143.73401 DYNA INTERN> 78.40984 113.93617 0.00000 39.10485 32.87022 DYNA EXTERN> -179.97211 -1162.94961 0.00000 -151.83073 0.00000 DYNA PRESS> 0.00000 -95.82267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.02412 239.40723 -1230.43136 289.95235 DYNA PROP> 20.93124 -989.13039 246.25640 1.89374 143.73401 DYNA INTERN> 78.40984 113.93617 0.00000 39.10485 32.87022 DYNA EXTERN> -179.97211 -1162.94961 0.00000 -151.83073 0.00000 DYNA PRESS> 0.00000 -95.82267 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 -991.01899 243.98420 -1235.00319 295.49563 DYNA PROP> 20.93941 -988.50398 250.84649 2.51501 72.40332 DYNA INTERN> 75.24616 125.80986 0.00000 45.66140 31.51901 DYNA EXTERN> -171.98044 -1188.98790 0.00000 -152.27128 0.00000 DYNA PRESS> 0.00000 -48.26888 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 -989.91157 238.11925 -1228.03083 288.39244 DYNA PROP> 22.56092 -988.46856 246.06104 1.44301 675.32509 DYNA INTERN> 98.64750 112.22124 0.00000 43.37642 33.87171 DYNA EXTERN> -181.21086 -1186.39837 0.00000 -148.53847 0.00000 DYNA PRESS> 0.00000 -450.21673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.76427 244.83747 -1235.60174 296.52905 AVER PROP> 21.20247 -988.41172 251.89457 2.35255 253.77945 AVER INTERN> 80.62125 110.43617 0.00000 40.78197 36.58413 AVER EXTERN> -174.37400 -1177.74724 0.00000 -151.90401 0.00000 AVER PRESS> 0.00000 -169.18630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 604.00000 0.35094 8.24482 8.46049 9.98551 FLUC PROP> 0.61059 0.06286 8.05321 0.37828 250.49607 FLUC INTERN> 5.79104 7.15984 0.00000 5.66475 4.98056 FLUC EXTERN> 6.35240 6.63816 0.00000 1.44260 0.00000 FLUC PRESS> 0.00000 166.99738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02186247E-04 -1.02186247E-04 E AT STEP 0 : -988.36058 -988.36058 CORR. COEFFICIENT : -0.46924601 -0.46924601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.91157 238.11925 -1228.03083 288.39244 DYNA PROP> 22.56092 -985.83496 246.06104 4.07661 675.32509 DYNA INTERN> 98.64750 112.22124 0.00000 43.37642 33.87171 DYNA EXTERN> -181.21086 -1186.39837 0.00000 -148.53847 0.00000 DYNA PRESS> 0.00000 -450.21673 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 -991.22698 255.50268 -1246.72966 309.44596 DYNA PROP> 20.50995 -988.25070 262.08582 2.97628 562.40846 DYNA INTERN> 70.48821 105.65840 0.00000 45.47767 37.57384 DYNA EXTERN> -186.39223 -1173.08345 0.00000 -146.45209 0.00000 DYNA PRESS> 0.00000 -374.93897 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 -990.39892 228.26209 -1218.66101 276.45417 DYNA PROP> 21.66026 -988.36763 235.57732 2.03130 -89.14773 DYNA INTERN> 83.02541 108.64892 0.00000 46.00547 44.15672 DYNA EXTERN> -179.03594 -1174.20184 0.00000 -147.25976 0.00000 DYNA PRESS> 0.00000 59.43182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.39892 228.26209 -1218.66101 276.45417 DYNA PROP> 21.66026 -987.71049 235.57732 2.68843 -89.14773 DYNA INTERN> 83.02541 108.64892 0.00000 46.00547 44.15672 DYNA EXTERN> -179.03594 -1174.20184 0.00000 -147.25976 0.00000 DYNA PRESS> 0.00000 59.43182 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 -991.15328 261.36042 -1252.51370 316.54043 DYNA PROP> 20.57130 -988.30642 267.95503 2.84686 18.18063 DYNA INTERN> 84.05995 103.87942 0.00000 36.96398 35.11378 DYNA EXTERN> -177.08010 -1192.17790 0.00000 -143.27282 0.00000 DYNA PRESS> 0.00000 -12.12042 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 -990.76519 250.08812 -1240.85331 302.88825 DYNA PROP> 21.33799 -988.19154 257.22714 2.57365 436.98717 DYNA INTERN> 85.72436 110.08783 0.00000 42.37163 32.70687 DYNA EXTERN> -189.76473 -1178.69797 0.00000 -143.28129 0.00000 DYNA PRESS> 0.00000 -291.32478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99299 OLD TEMPERATURE - 302.8883 NEW TEMPERATURE - 298.6566 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.1789419 VELOCITY : -3.92022547E-15 -5.79208011E-15 1.05462833E-02 ANGULAR MOMENTUM : 252.82816 322.23574 -1.24278975E-11 KINETIC ENERGY : 0.19559677 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79621 246.05710 -1240.85331 298.00617 DYNA PROP> 21.33799 -992.41881 253.19459 2.37740 436.42012 DYNA INTERN> 85.72436 110.08783 0.00000 42.37163 32.70687 DYNA EXTERN> -189.76473 -1178.69797 0.00000 -143.28129 0.00000 DYNA PRESS> 0.00000 -290.94675 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 -994.39122 251.57017 -1245.96139 304.68320 DYNA PROP> 21.95049 -992.41910 258.92407 1.97212 405.16501 DYNA INTERN> 81.28611 102.38493 0.00000 52.46416 31.21767 DYNA EXTERN> -184.69420 -1184.42598 0.00000 -144.19408 0.00000 DYNA PRESS> 0.00000 -270.11000 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 -994.87333 255.41962 -1250.29295 309.34537 DYNA PROP> 21.37889 -992.31525 262.50336 2.55808 66.40743 DYNA INTERN> 70.42570 120.17634 0.00000 47.10231 32.50646 DYNA EXTERN> -184.19315 -1191.04363 0.00000 -145.26697 0.00000 DYNA PRESS> 0.00000 -44.27162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.87333 255.41962 -1250.29295 309.34537 DYNA PROP> 21.37889 -991.89153 262.50336 2.98180 66.40743 DYNA INTERN> 70.42570 120.17634 0.00000 47.10231 32.50646 DYNA EXTERN> -184.19315 -1191.04363 0.00000 -145.26697 0.00000 DYNA PRESS> 0.00000 -44.27162 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 -995.03991 249.46029 -1244.50020 302.12786 DYNA PROP> 21.59234 -992.31626 256.45634 2.72365 1048.99824 DYNA INTERN> 89.92782 101.82024 0.00000 47.31584 30.95344 DYNA EXTERN> -192.10183 -1171.47298 0.00000 -150.94272 0.00000 DYNA PRESS> 0.00000 -699.33216 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 -995.15768 254.04113 -1249.19881 307.67584 DYNA PROP> 21.06163 -992.36042 260.96164 2.79726 396.10842 DYNA INTERN> 75.80929 111.88562 0.00000 42.21077 34.53172 DYNA EXTERN> -190.78965 -1173.81260 0.00000 -149.03397 0.00000 DYNA PRESS> 0.00000 -264.07228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.15768 254.04113 -1249.19881 307.67584 DYNA PROP> 21.06163 -994.41375 260.96164 0.74394 396.10842 DYNA INTERN> 75.80929 111.88562 0.00000 42.21077 34.53172 DYNA EXTERN> -190.78965 -1173.81260 0.00000 -149.03397 0.00000 DYNA PRESS> 0.00000 -264.07228 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 -994.70694 231.29910 -1226.00604 280.13238 DYNA PROP> 21.56008 -992.41718 238.62074 2.28976 632.88975 DYNA INTERN> 88.11619 118.54466 0.00000 44.02658 38.87858 DYNA EXTERN> -184.07261 -1180.39206 0.00000 -151.10738 0.00000 DYNA PRESS> 0.00000 -421.92650 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 -994.54237 245.24099 -1239.78335 297.01776 DYNA PROP> 22.23711 -992.36297 252.78848 2.17939 -55.98635 DYNA INTERN> 84.53253 109.24912 0.00000 40.35783 32.59621 DYNA EXTERN> -176.93401 -1179.23602 0.00000 -150.34901 0.00000 DYNA PRESS> 0.00000 37.32423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.11492 244.55450 -1237.66942 296.18634 AVER PROP> 21.35797 -990.73132 251.70629 2.38360 247.93405 AVER INTERN> 80.30213 112.54101 0.00000 44.99009 35.84188 AVER EXTERN> -182.41659 -1181.95421 0.00000 -146.97374 0.00000 AVER PRESS> 0.00000 -165.28937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 606.00000 2.04045 8.93637 9.10788 10.82307 FLUC PROP> 0.66958 1.98007 8.70055 0.43079 276.40020 FLUC INTERN> 6.46417 6.75552 0.00000 6.03769 4.03662 FLUC EXTERN> 6.92751 7.32330 0.00000 2.80211 0.00000 FLUC PRESS> 0.00000 184.26680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.81496565E-03 -5.81496565E-03 E AT STEP 0 : -987.82093 -987.82093 CORR. COEFFICIENT : -0.84776688 -0.84776688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54237 245.24099 -1239.78335 297.01776 DYNA PROP> 22.23711 -992.55334 252.78848 1.98903 -55.98635 DYNA INTERN> 84.53253 109.24912 0.00000 40.35783 32.59621 DYNA EXTERN> -176.93401 -1179.23602 0.00000 -150.34901 0.00000 DYNA PRESS> 0.00000 37.32423 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 -994.64817 239.09494 -1233.74311 289.57412 DYNA PROP> 21.76720 -992.37485 246.64751 2.27332 234.72034 DYNA INTERN> 81.99047 112.15550 0.00000 43.37324 40.35083 DYNA EXTERN> -171.45816 -1187.65441 0.00000 -152.50057 0.00000 DYNA PRESS> 0.00000 -156.48023 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 -994.24775 227.38000 -1221.62775 275.38585 DYNA PROP> 22.92860 -992.45473 235.39592 1.79301 132.55345 DYNA INTERN> 88.10233 108.13185 0.00000 48.25282 36.84525 DYNA EXTERN> -166.00240 -1186.30430 0.00000 -150.65329 0.00000 DYNA PRESS> 0.00000 -88.36897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.24775 227.38000 -1221.62775 275.38585 DYNA PROP> 22.92860 -990.34939 235.39592 3.89836 132.55345 DYNA INTERN> 88.10233 108.13185 0.00000 48.25282 36.84525 DYNA EXTERN> -166.00240 -1186.30430 0.00000 -150.65329 0.00000 DYNA PRESS> 0.00000 -88.36897 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 -994.56034 249.97503 -1244.53538 302.75129 DYNA PROP> 22.09579 -992.46874 257.61249 2.09160 211.39595 DYNA INTERN> 88.32157 105.60992 0.00000 45.47064 33.94403 DYNA EXTERN> -178.82550 -1189.53030 0.00000 -149.52574 0.00000 DYNA PRESS> 0.00000 -140.93063 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 -994.48216 245.47917 -1239.96133 297.30623 DYNA PROP> 21.63394 -992.38866 253.11666 2.09350 -66.62591 DYNA INTERN> 74.28141 121.47826 0.00000 34.18538 41.41242 DYNA EXTERN> -184.33113 -1176.01803 0.00000 -150.96965 0.00000 DYNA PRESS> 0.00000 44.41727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.48216 245.47917 -1239.96133 297.30623 DYNA PROP> 21.63394 -991.86690 253.11666 2.61526 -66.62591 DYNA INTERN> 74.28141 121.47826 0.00000 34.18538 41.41242 DYNA EXTERN> -184.33113 -1176.01803 0.00000 -150.96965 0.00000 DYNA PRESS> 0.00000 44.41727 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 -994.02647 223.11787 -1217.14434 270.22388 DYNA PROP> 23.16801 -992.49926 231.39554 1.52721 417.33347 DYNA INTERN> 82.31770 126.00120 0.00000 42.68128 38.81766 DYNA EXTERN> -168.30107 -1185.83743 0.00000 -152.82369 0.00000 DYNA PRESS> 0.00000 -278.22231 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 -995.12851 242.99367 -1238.12218 294.29597 DYNA PROP> 21.43473 -992.51481 250.20545 2.61370 407.67450 DYNA INTERN> 78.85398 113.63743 0.00000 39.17923 31.44308 DYNA EXTERN> -169.63699 -1178.31399 0.00000 -153.28491 0.00000 DYNA PRESS> 0.00000 -271.78300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.12851 242.99367 -1238.12218 294.29597 DYNA PROP> 21.43473 -994.83687 250.20545 0.29164 407.67450 DYNA INTERN> 78.85398 113.63743 0.00000 39.17923 31.44308 DYNA EXTERN> -169.63699 -1178.31399 0.00000 -153.28491 0.00000 DYNA PRESS> 0.00000 -271.78300 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 -995.16329 234.23061 -1229.39391 283.68281 DYNA PROP> 20.91649 -992.34634 241.11392 2.81695 261.09524 DYNA INTERN> 72.27216 115.49686 0.00000 51.64170 27.01474 DYNA EXTERN> -170.74009 -1174.14266 0.00000 -150.93663 0.00000 DYNA PRESS> 0.00000 -174.06349 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 -994.41314 241.57097 -1235.98411 292.57291 DYNA PROP> 21.58241 -992.30249 249.14905 2.11066 223.56524 DYNA INTERN> 89.80887 121.03325 0.00000 40.06412 30.78886 DYNA EXTERN> -189.95670 -1180.19328 0.00000 -147.52925 0.00000 DYNA PRESS> 0.00000 -149.04349 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> 303800 607.60000 -994.41314 241.57097 -1235.98411 292.57291 DYNA PROP> 21.58241 -992.05715 249.14905 2.35599 223.56524 DYNA INTERN> 89.80887 121.03325 0.00000 40.06412 30.78886 DYNA EXTERN> -189.95670 -1180.19328 0.00000 -147.52925 0.00000 DYNA PRESS> 0.00000 -149.04349 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 -995.19254 250.25970 -1245.45224 303.09605 DYNA PROP> 20.44646 -992.25826 256.99815 2.93427 -227.35832 DYNA INTERN> 67.47946 114.15387 0.00000 48.55674 34.74186 DYNA EXTERN> -183.94461 -1182.17213 0.00000 -144.26742 0.00000 DYNA PRESS> 0.00000 151.57222 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 -994.58539 246.22108 -1240.80647 298.20477 DYNA PROP> 21.76103 -992.29460 253.60403 2.29079 -22.86784 DYNA INTERN> 77.05787 109.04529 0.00000 48.79963 32.58547 DYNA EXTERN> -170.40626 -1190.94858 0.00000 -146.93989 0.00000 DYNA PRESS> 0.00000 15.24523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.80360 241.66565 -1236.46925 292.68757 AVER PROP> 21.65687 -992.35774 249.00088 2.44587 246.37624 AVER INTERN> 81.27688 115.78259 0.00000 42.80531 33.48426 AVER EXTERN> -178.81732 -1180.59604 0.00000 -150.40492 0.00000 AVER PRESS> 0.00000 -164.25083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 608.00000 0.39539 8.42504 8.67457 10.20379 FLUC PROP> 0.64760 0.08148 8.18182 0.42369 231.13841 FLUC INTERN> 6.20801 7.65218 0.00000 5.78578 3.78491 FLUC EXTERN> 7.71604 7.37830 0.00000 2.57303 0.00000 FLUC PRESS> 0.00000 154.09227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.47081029E-05 5.47081029E-05 E AT STEP 0 : -992.38512 -992.38512 CORR. COEFFICIENT : 0.19382398 0.19382398 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58539 246.22108 -1240.80647 298.20477 DYNA PROP> 21.76103 -990.48427 253.60403 4.10112 -22.86784 DYNA INTERN> 77.05787 109.04529 0.00000 48.79963 32.58547 DYNA EXTERN> -170.40626 -1190.94858 0.00000 -146.93989 0.00000 DYNA PRESS> 0.00000 15.24523 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 -994.55975 251.14800 -1245.70775 304.17190 DYNA PROP> 20.83931 -992.34272 258.21677 2.21703 456.51018 DYNA INTERN> 79.17659 116.48979 0.00000 39.22065 30.37199 DYNA EXTERN> -178.49464 -1184.64124 0.00000 -147.83089 0.00000 DYNA PRESS> 0.00000 -304.34012 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 -994.88213 227.83591 -1222.71804 275.93801 DYNA PROP> 20.72405 -992.26584 234.85173 2.61629 1.21060 DYNA INTERN> 74.81021 117.88999 0.00000 40.81747 33.08240 DYNA EXTERN> -162.79429 -1178.10540 0.00000 -148.41842 0.00000 DYNA PRESS> 0.00000 -0.80707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.88213 227.83591 -1222.71804 275.93801 DYNA PROP> 20.72405 -991.25842 234.85173 3.62371 1.21060 DYNA INTERN> 74.81021 117.88999 0.00000 40.81747 33.08240 DYNA EXTERN> -162.79429 -1178.10540 0.00000 -148.41842 0.00000 DYNA PRESS> 0.00000 -0.80707 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 -994.05906 236.21219 -1230.27125 286.08274 DYNA PROP> 22.32551 -992.42850 243.88530 1.63057 207.58460 DYNA INTERN> 85.75719 115.27712 0.00000 35.75841 34.32865 DYNA EXTERN> -182.27612 -1168.38412 0.00000 -150.73237 0.00000 DYNA PRESS> 0.00000 -138.38973 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 -995.33824 248.06658 -1243.40482 300.43991 DYNA PROP> 20.00286 -992.21779 254.51442 3.12045 334.07027 DYNA INTERN> 70.94703 103.77161 0.00000 45.90547 37.35163 DYNA EXTERN> -169.99544 -1181.71980 0.00000 -149.66533 0.00000 DYNA PRESS> 0.00000 -222.71351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.33824 248.06658 -1243.40482 300.43991 DYNA PROP> 20.00286 -993.38870 254.51442 1.94954 334.07027 DYNA INTERN> 70.94703 103.77161 0.00000 45.90547 37.35163 DYNA EXTERN> -169.99544 -1181.71980 0.00000 -149.66533 0.00000 DYNA PRESS> 0.00000 -222.71351 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 -994.74167 247.83833 -1242.58000 300.16347 DYNA PROP> 21.26033 -992.28135 254.90381 2.46032 426.91187 DYNA INTERN> 79.19119 116.29143 0.00000 36.32671 28.73903 DYNA EXTERN> -182.26009 -1170.28658 0.00000 -150.58169 0.00000 DYNA PRESS> 0.00000 -284.60791 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 -994.68094 237.62541 -1232.30634 287.79433 DYNA PROP> 21.29831 -992.33289 244.70348 2.34804 312.13925 DYNA INTERN> 79.94305 108.48085 0.00000 47.67967 40.24448 DYNA EXTERN> -177.14434 -1181.30144 0.00000 -150.20862 0.00000 DYNA PRESS> 0.00000 -208.09283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.68094 237.62541 -1232.30634 287.79433 DYNA PROP> 21.29831 -993.02355 244.70348 1.65738 312.13925 DYNA INTERN> 79.94305 108.48085 0.00000 47.67967 40.24448 DYNA EXTERN> -177.14434 -1181.30144 0.00000 -150.20862 0.00000 DYNA PRESS> 0.00000 -208.09283 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 -994.58109 245.70883 -1240.28992 297.58438 DYNA PROP> 21.18589 -992.29640 252.80633 2.28469 333.69255 DYNA INTERN> 78.75062 108.97149 0.00000 45.59050 35.84376 DYNA EXTERN> -182.07518 -1174.66514 0.00000 -152.70597 0.00000 DYNA PRESS> 0.00000 -222.46170 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 -994.89301 240.95219 -1235.84520 291.82348 DYNA PROP> 20.74132 -992.34868 247.66319 2.54433 -77.71933 DYNA INTERN> 72.33360 109.83273 0.00000 34.50070 34.31690 DYNA EXTERN> -169.98273 -1164.61797 0.00000 -152.22843 0.00000 DYNA PRESS> 0.00000 51.81289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.89301 240.95219 -1235.84520 291.82348 DYNA PROP> 20.74132 -993.60161 247.66319 1.29140 -77.71933 DYNA INTERN> 72.33360 109.83273 0.00000 34.50070 34.31690 DYNA EXTERN> -169.98273 -1164.61797 0.00000 -152.22843 0.00000 DYNA PRESS> 0.00000 51.81289 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 -995.07321 248.15654 -1243.22975 300.54886 DYNA PROP> 20.49118 -992.43547 254.87794 2.63774 541.46446 DYNA INTERN> 77.54176 115.04560 0.00000 37.98296 44.39581 DYNA EXTERN> -177.07774 -1190.71901 0.00000 -150.39913 0.00000 DYNA PRESS> 0.00000 -360.97631 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 -994.55151 238.54108 -1233.09259 288.90332 DYNA PROP> 20.77834 -992.41433 245.55151 2.13718 1013.32224 DYNA INTERN> 77.16835 117.40559 0.00000 44.13846 46.07673 DYNA EXTERN> -181.75877 -1186.83853 0.00000 -149.28442 0.00000 DYNA PRESS> 0.00000 -675.54816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.70076 242.50758 -1237.20834 293.70726 AVER PROP> 21.14404 -992.34312 249.58195 2.35764 253.50622 AVER INTERN> 78.49178 113.41856 0.00000 40.34372 35.82016 AVER EXTERN> -176.32279 -1178.68924 0.00000 -150.27052 0.00000 AVER PRESS> 0.00000 -169.00415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 610.00000 0.39134 9.09609 9.31947 11.01651 FLUC PROP> 0.65739 0.06904 8.85863 0.42513 249.07075 FLUC INTERN> 5.85179 6.76365 0.00000 3.79707 3.92669 FLUC EXTERN> 6.72580 6.42868 0.00000 1.63040 0.00000 FLUC PRESS> 0.00000 166.04717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.94704291E-05 -5.94704291E-05 E AT STEP 0 : -992.31336 -992.31336 CORR. COEFFICIENT : -0.24865179 -0.24865179 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.55151 238.54108 -1233.09259 288.90332 DYNA PROP> 20.77834 -992.36464 245.55151 2.18687 1013.32224 DYNA INTERN> 77.16835 117.40559 0.00000 44.13846 46.07673 DYNA EXTERN> -181.75877 -1186.83853 0.00000 -149.28442 0.00000 DYNA PRESS> 0.00000 -675.54816 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 -994.27740 239.17002 -1233.44742 289.66505 DYNA PROP> 21.38246 -992.46178 246.34861 1.81562 -47.24622 DYNA INTERN> 86.88135 111.89873 0.00000 37.73452 43.30627 DYNA EXTERN> -173.77781 -1188.89671 0.00000 -150.59376 0.00000 DYNA PRESS> 0.00000 31.49748 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 -994.35132 244.97602 -1239.32734 296.69685 DYNA PROP> 20.29553 -992.49913 251.83295 1.85219 -130.29767 DYNA INTERN> 70.19920 119.71992 0.00000 36.82573 41.73582 DYNA EXTERN> -174.64569 -1181.32992 0.00000 -151.83240 0.00000 DYNA PRESS> 0.00000 86.86512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35132 244.97602 -1239.32734 296.69685 DYNA PROP> 20.29553 -991.71501 251.83295 2.63631 -130.29767 DYNA INTERN> 70.19920 119.71992 0.00000 36.82573 41.73582 DYNA EXTERN> -174.64569 -1181.32992 0.00000 -151.83240 0.00000 DYNA PRESS> 0.00000 86.86512 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 -994.73912 246.60975 -1241.34887 298.67550 DYNA PROP> 19.95332 -992.46713 252.85993 2.27198 251.23768 DYNA INTERN> 71.60036 108.40947 0.00000 43.52413 37.69529 DYNA EXTERN> -174.84177 -1177.54717 0.00000 -150.18919 0.00000 DYNA PRESS> 0.00000 -167.49179 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 -994.36349 241.39534 -1235.75882 292.36019 DYNA PROP> 20.98115 -992.40096 248.27519 1.96253 368.98066 DYNA INTERN> 78.08201 113.83388 0.00000 36.67206 29.62290 DYNA EXTERN> -163.32409 -1180.80965 0.00000 -149.83594 0.00000 DYNA PRESS> 0.00000 -245.98711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36349 241.39534 -1235.75882 292.36019 DYNA PROP> 20.98115 -990.98322 248.27519 3.38027 368.98066 DYNA INTERN> 78.08201 113.83388 0.00000 36.67206 29.62290 DYNA EXTERN> -163.32409 -1180.80965 0.00000 -149.83594 0.00000 DYNA PRESS> 0.00000 -245.98711 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 -994.94975 245.53948 -1240.48923 297.37927 DYNA PROP> 19.98077 -992.41914 251.87503 2.53061 734.16619 DYNA INTERN> 72.74841 117.55062 0.00000 48.00673 35.50591 DYNA EXTERN> -183.08300 -1178.12940 0.00000 -153.08850 0.00000 DYNA PRESS> 0.00000 -489.44413 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 -995.13774 245.75902 -1240.89676 297.64516 DYNA PROP> 19.06712 -992.45025 252.13449 2.68748 442.06507 DYNA INTERN> 60.22730 124.30662 0.00000 46.91123 35.14453 DYNA EXTERN> -182.31066 -1171.12447 0.00000 -154.05130 0.00000 DYNA PRESS> 0.00000 -294.71004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.13774 245.75902 -1240.89676 297.64516 DYNA PROP> 19.06712 -995.06269 252.13449 0.07505 442.06507 DYNA INTERN> 60.22730 124.30662 0.00000 46.91123 35.14453 DYNA EXTERN> -182.31066 -1171.12447 0.00000 -154.05130 0.00000 DYNA PRESS> 0.00000 -294.71004 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 -994.93170 236.25209 -1231.18379 286.13107 DYNA PROP> 20.27632 -992.47551 242.94015 2.45619 283.89130 DYNA INTERN> 67.50409 118.78687 0.00000 35.97957 43.05744 DYNA EXTERN> -174.73289 -1167.53454 0.00000 -154.24434 0.00000 DYNA PRESS> 0.00000 -189.26087 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 -995.11802 252.74513 -1247.86316 306.10623 DYNA PROP> 19.82661 -992.44552 259.30052 2.67250 -137.08513 DYNA INTERN> 72.66290 109.84596 0.00000 41.51273 38.33409 DYNA EXTERN> -175.19702 -1184.59623 0.00000 -150.42559 0.00000 DYNA PRESS> 0.00000 91.39009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305800 611.60000 -995.11802 252.74513 -1247.86316 306.10623 DYNA PROP> 19.82661 -994.04017 259.30052 1.07785 -137.08513 DYNA INTERN> 72.66290 109.84596 0.00000 41.51273 38.33409 DYNA EXTERN> -175.19702 -1184.59623 0.00000 -150.42559 0.00000 DYNA PRESS> 0.00000 91.39009 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 -995.06061 246.36800 -1241.42860 298.38271 DYNA PROP> 20.35798 -992.23762 252.71143 2.82299 1033.80247 DYNA INTERN> 76.13159 110.58650 0.00000 41.23690 46.68087 DYNA EXTERN> -178.00299 -1187.22862 0.00000 -150.83285 0.00000 DYNA PRESS> 0.00000 -689.20165 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 -994.71066 247.61871 -1242.32937 299.89748 DYNA PROP> 21.11844 -992.29404 254.64549 2.41662 294.75182 DYNA INTERN> 83.92848 113.76606 0.00000 39.96591 29.64959 DYNA EXTERN> -177.53732 -1180.53090 0.00000 -151.57119 0.00000 DYNA PRESS> 0.00000 -196.50122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.66553 243.40208 -1238.06760 294.79061 AVER PROP> 20.53304 -992.42462 250.12688 2.24091 249.81912 AVER INTERN> 76.13783 113.70065 0.00000 42.13344 36.75366 AVER EXTERN> -176.28026 -1178.96420 0.00000 -151.54871 0.00000 AVER PRESS> 0.00000 -166.54608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 612.00000 0.35808 8.52038 8.74325 10.31926 FLUC PROP> 0.62935 0.07048 8.30128 0.38616 286.35473 FLUC INTERN> 5.63031 7.09218 0.00000 4.67639 4.43122 FLUC EXTERN> 6.80463 7.81587 0.00000 1.74633 0.00000 FLUC PRESS> 0.00000 190.90315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.74269023E-05 6.74269023E-05 E AT STEP 0 : -992.45836 -992.45836 CORR. COEFFICIENT : 0.27615575 0.27615575 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.71066 247.61871 -1242.32937 299.89748 DYNA PROP> 21.11844 -994.72734 254.64549 -0.01668 294.75182 DYNA INTERN> 83.92848 113.76606 0.00000 39.96591 29.64959 DYNA EXTERN> -177.53732 -1180.53090 0.00000 -151.57119 0.00000 DYNA PRESS> 0.00000 -196.50122 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 -995.00712 239.15674 -1234.16386 289.64896 DYNA PROP> 20.72096 -992.28461 245.83257 2.72251 158.93323 DYNA INTERN> 79.21046 122.40570 0.00000 35.66625 35.18794 DYNA EXTERN> -180.47245 -1174.03876 0.00000 -152.12299 0.00000 DYNA PRESS> 0.00000 -105.95549 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 -994.58679 226.88743 -1221.47421 274.78928 DYNA PROP> 20.97023 -992.31310 234.10688 2.27369 375.10496 DYNA INTERN> 73.91416 121.82596 0.00000 41.97473 37.60238 DYNA EXTERN> -180.23284 -1163.81797 0.00000 -152.74065 0.00000 DYNA PRESS> 0.00000 -250.06997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58679 226.88743 -1221.47421 274.78928 DYNA PROP> 20.97023 -991.89879 234.10688 2.68800 375.10496 DYNA INTERN> 73.91416 121.82596 0.00000 41.97473 37.60238 DYNA EXTERN> -180.23284 -1163.81797 0.00000 -152.74065 0.00000 DYNA PRESS> 0.00000 -250.06997 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 -994.87443 249.64826 -1244.52269 302.35552 DYNA PROP> 20.45394 -992.20976 256.21777 2.66467 166.74131 DYNA INTERN> 71.41667 110.77279 0.00000 39.16990 40.23901 DYNA EXTERN> -177.12712 -1180.84080 0.00000 -148.15315 0.00000 DYNA PRESS> 0.00000 -111.16087 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 -994.01458 247.66702 -1241.68160 299.95598 DYNA PROP> 21.09935 -992.17956 254.96301 1.83503 -34.01946 DYNA INTERN> 81.34953 109.95217 0.00000 41.01106 34.84564 DYNA EXTERN> -176.76967 -1185.81647 0.00000 -146.25385 0.00000 DYNA PRESS> 0.00000 22.67964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.01458 247.66702 -1241.68160 299.95598 DYNA PROP> 21.09935 -989.55774 254.96301 4.45684 -34.01946 DYNA INTERN> 81.34953 109.95217 0.00000 41.01106 34.84564 DYNA EXTERN> -176.76967 -1185.81647 0.00000 -146.25385 0.00000 DYNA PRESS> 0.00000 22.67964 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 -994.85809 251.80627 -1246.66436 304.96914 DYNA PROP> 20.16505 -992.22487 258.32936 2.63322 343.65167 DYNA INTERN> 74.56375 116.13818 0.00000 35.52619 36.31045 DYNA EXTERN> -183.97537 -1176.08205 0.00000 -149.14550 0.00000 DYNA PRESS> 0.00000 -229.10111 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 -994.14220 242.84838 -1236.99058 294.12000 DYNA PROP> 22.02270 -992.25547 250.30488 1.88674 420.84723 DYNA INTERN> 85.87106 115.39859 0.00000 42.43338 35.14508 DYNA EXTERN> -180.92465 -1186.42756 0.00000 -148.48649 0.00000 DYNA PRESS> 0.00000 -280.56482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.14220 242.84838 -1236.99058 294.12000 DYNA PROP> 22.02270 -990.32476 250.30488 3.81745 420.84723 DYNA INTERN> 85.87106 115.39859 0.00000 42.43338 35.14508 DYNA EXTERN> -180.92465 -1186.42756 0.00000 -148.48649 0.00000 DYNA PRESS> 0.00000 -280.56482 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 -994.84702 254.39569 -1249.24271 308.10526 DYNA PROP> 20.76213 -992.33990 261.16854 2.50712 456.16464 DYNA INTERN> 76.96167 105.64278 0.00000 44.90905 36.42964 DYNA EXTERN> -185.40035 -1179.40973 0.00000 -148.37575 0.00000 DYNA PRESS> 0.00000 -304.10976 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 -994.99507 250.24227 -1245.23734 303.07494 DYNA PROP> 20.41903 -992.27509 257.02563 2.71998 597.45783 DYNA INTERN> 74.57282 103.91371 0.00000 43.59091 35.76395 DYNA EXTERN> -173.44866 -1183.30627 0.00000 -146.32379 0.00000 DYNA PRESS> 0.00000 -398.30522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99507 250.24227 -1245.23734 303.07494 DYNA PROP> 20.41903 -993.56331 257.02563 1.43176 597.45783 DYNA INTERN> 74.57282 103.91371 0.00000 43.59091 35.76395 DYNA EXTERN> -173.44866 -1183.30627 0.00000 -146.32379 0.00000 DYNA PRESS> 0.00000 -398.30522 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 -994.59893 243.48375 -1238.08267 294.88952 DYNA PROP> 21.19784 -992.35949 250.47488 2.23944 340.90108 DYNA INTERN> 75.36236 104.21336 0.00000 40.44358 38.66894 DYNA EXTERN> -174.76281 -1173.72762 0.00000 -148.28049 0.00000 DYNA PRESS> 0.00000 -227.26739 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 -994.50113 231.87612 -1226.37725 280.83122 DYNA PROP> 21.17747 -992.40428 238.81543 2.09685 16.54037 DYNA INTERN> 75.84772 123.58826 0.00000 42.77749 37.48759 DYNA EXTERN> -171.62642 -1183.06454 0.00000 -151.38736 0.00000 DYNA PRESS> 0.00000 -11.02691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.60228 244.36172 -1238.96400 295.95286 AVER PROP> 20.95422 -992.28221 251.32105 2.32007 252.33368 AVER INTERN> 77.93361 111.52118 0.00000 42.28255 36.61869 AVER EXTERN> -178.77650 -1179.41229 0.00000 -149.13124 0.00000 AVER PRESS> 0.00000 -168.22245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 614.00000 0.39347 8.72842 8.97295 10.57122 FLUC PROP> 0.69528 0.07714 8.49880 0.42002 246.64651 FLUC INTERN> 6.32785 6.68943 0.00000 3.87220 4.14538 FLUC EXTERN> 6.31153 6.19343 0.00000 2.22928 0.00000 FLUC PRESS> 0.00000 164.43101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00307376E-04 -1.00307376E-04 E AT STEP 0 : -992.23201 -992.23201 CORR. COEFFICIENT : -0.37534957 -0.37534957 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.50113 231.87612 -1226.37725 280.83122 DYNA PROP> 21.17747 -993.55427 238.81543 0.94686 16.54037 DYNA INTERN> 75.84772 123.58826 0.00000 42.77749 37.48759 DYNA EXTERN> -171.62642 -1183.06454 0.00000 -151.38736 0.00000 DYNA PRESS> 0.00000 -11.02691 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 -994.33645 236.96395 -1231.30041 286.99323 DYNA PROP> 21.29461 -992.29960 244.05318 2.03685 -90.36523 DYNA INTERN> 77.08363 113.44475 0.00000 43.42139 47.27482 DYNA EXTERN> -179.56199 -1183.59654 0.00000 -149.36646 0.00000 DYNA PRESS> 0.00000 60.24348 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 -993.40929 241.12076 -1234.53006 292.02765 DYNA PROP> 23.16216 -992.40319 249.38713 1.00610 -64.47559 DYNA INTERN> 88.37758 113.83764 0.00000 38.61681 33.99016 DYNA EXTERN> -179.80994 -1181.58484 0.00000 -147.95746 0.00000 DYNA PRESS> 0.00000 42.98373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.40929 241.12076 -1234.53006 292.02765 DYNA PROP> 23.16216 -991.18247 249.38713 2.22682 -64.47559 DYNA INTERN> 88.37758 113.83764 0.00000 38.61681 33.99016 DYNA EXTERN> -179.80994 -1181.58484 0.00000 -147.95746 0.00000 DYNA PRESS> 0.00000 42.98373 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 -995.02198 259.10993 -1254.13191 313.81479 DYNA PROP> 20.35604 -992.29908 265.85320 2.72289 409.75902 DYNA INTERN> 77.85270 113.97435 0.00000 43.19485 33.32668 DYNA EXTERN> -193.79275 -1180.17158 0.00000 -148.51616 0.00000 DYNA PRESS> 0.00000 -273.17268 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 -994.59893 251.78754 -1246.38647 304.94646 DYNA PROP> 21.32829 -992.23305 258.86284 2.36588 -92.80152 DYNA INTERN> 76.41021 123.78187 0.00000 39.51891 28.60101 DYNA EXTERN> -178.55123 -1191.97794 0.00000 -144.16929 0.00000 DYNA PRESS> 0.00000 61.86768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.59893 251.78754 -1246.38647 304.94646 DYNA PROP> 21.32829 -992.59034 258.86284 2.00859 -92.80152 DYNA INTERN> 76.41021 123.78187 0.00000 39.51891 28.60101 DYNA EXTERN> -178.55123 -1191.97794 0.00000 -144.16929 0.00000 DYNA PRESS> 0.00000 61.86768 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 -994.70197 239.94920 -1234.65117 290.60873 DYNA PROP> 21.09155 -992.32258 246.92877 2.37939 288.75724 DYNA INTERN> 75.44553 120.97302 0.00000 46.53088 43.27121 DYNA EXTERN> -188.93838 -1183.81868 0.00000 -148.11474 0.00000 DYNA PRESS> 0.00000 -192.50483 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 -994.91295 255.73021 -1250.64316 309.72153 DYNA PROP> 20.94387 -992.21439 262.57554 2.69856 272.17683 DYNA INTERN> 71.02084 119.18682 0.00000 39.82845 33.47126 DYNA EXTERN> -190.88661 -1173.29648 0.00000 -149.96744 0.00000 DYNA PRESS> 0.00000 -181.45122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91295 255.73021 -1250.64316 309.72153 DYNA PROP> 20.94387 -992.65037 262.57554 2.26258 272.17683 DYNA INTERN> 71.02084 119.18682 0.00000 39.82845 33.47126 DYNA EXTERN> -190.88661 -1173.29648 0.00000 -149.96744 0.00000 DYNA PRESS> 0.00000 -181.45122 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 -994.70287 243.08891 -1237.79178 294.41132 DYNA PROP> 21.01580 -992.20397 249.91253 2.49890 428.58187 DYNA INTERN> 78.17937 117.27241 0.00000 47.53750 36.11421 DYNA EXTERN> -183.26170 -1183.80822 0.00000 -149.82535 0.00000 DYNA PRESS> 0.00000 -285.72124 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 -993.82363 238.25331 -1232.07694 288.55480 DYNA PROP> 22.13888 -992.31618 245.83987 1.50745 -332.60464 DYNA INTERN> 88.51592 111.50354 0.00000 32.49073 38.67022 DYNA EXTERN> -171.69371 -1180.65265 0.00000 -150.91099 0.00000 DYNA PRESS> 0.00000 221.73643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307800 615.60000 -993.82363 238.25331 -1232.07694 288.55480 DYNA PROP> 22.13888 -992.85991 245.83987 0.96371 -332.60464 DYNA INTERN> 88.51592 111.50354 0.00000 32.49073 38.67022 DYNA EXTERN> -171.69371 -1180.65265 0.00000 -150.91099 0.00000 DYNA PRESS> 0.00000 221.73643 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 -994.35140 242.73848 -1237.08988 293.98690 DYNA PROP> 21.88177 -992.34278 249.98034 2.00862 406.75514 DYNA INTERN> 85.80765 120.00228 0.00000 40.21398 38.49020 DYNA EXTERN> -186.24390 -1182.74790 0.00000 -152.61218 0.00000 DYNA PRESS> 0.00000 -271.17009 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 -993.59055 233.78931 -1227.37986 283.14833 DYNA PROP> 22.18885 -992.42515 241.71782 1.16540 -47.93900 DYNA INTERN> 82.34716 111.66928 0.00000 45.85585 43.09707 DYNA EXTERN> -179.60774 -1180.57082 0.00000 -150.17066 0.00000 DYNA PRESS> 0.00000 31.95934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.60277 245.49971 -1240.10248 297.33111 AVER PROP> 21.10509 -992.27578 252.48433 2.32699 246.44102 AVER INTERN> 80.02141 112.09804 0.00000 42.35736 36.71370 AVER EXTERN> -180.66192 -1181.50280 0.00000 -149.12827 0.00000 AVER PRESS> 0.00000 -164.29402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 616.00000 0.33943 8.65363 8.85489 10.48064 FLUC PROP> 0.59547 0.05929 8.47617 0.36699 271.60959 FLUC INTERN> 6.19446 7.54027 0.00000 4.80462 4.32894 FLUC EXTERN> 6.19457 7.95490 0.00000 2.22163 0.00000 FLUC PRESS> 0.00000 181.07306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.90954829E-05 4.90954829E-05 E AT STEP 0 : -992.30035 -992.30035 CORR. COEFFICIENT : 0.23905436 0.23905436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.59055 233.78931 -1227.37986 283.14833 DYNA PROP> 22.18885 -994.05798 241.71782 -0.46743 -47.93900 DYNA INTERN> 82.34716 111.66928 0.00000 45.85585 43.09707 DYNA EXTERN> -179.60774 -1180.57082 0.00000 -150.17066 0.00000 DYNA PRESS> 0.00000 31.95934 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 -994.60481 244.82452 -1239.42933 296.51337 DYNA PROP> 20.47650 -992.24660 251.35690 2.35821 17.23500 DYNA INTERN> 68.74254 129.52535 0.00000 48.02859 40.15328 DYNA EXTERN> -190.61165 -1185.73221 0.00000 -149.53524 0.00000 DYNA PRESS> 0.00000 -11.49000 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 -994.52154 252.04519 -1246.56672 305.25850 DYNA PROP> 20.41577 -992.25983 258.87938 2.26170 216.16327 DYNA INTERN> 77.18849 110.31825 0.00000 36.52234 31.99337 DYNA EXTERN> -167.13986 -1184.56639 0.00000 -150.88291 0.00000 DYNA PRESS> 0.00000 -144.10884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.52154 252.04519 -1246.56672 305.25850 DYNA PROP> 20.41577 -992.76530 258.87938 1.75624 216.16327 DYNA INTERN> 77.18849 110.31825 0.00000 36.52234 31.99337 DYNA EXTERN> -167.13986 -1184.56639 0.00000 -150.88291 0.00000 DYNA PRESS> 0.00000 -144.10884 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 -994.09095 245.51552 -1239.60647 297.35025 DYNA PROP> 21.37810 -992.36951 252.77475 1.72144 -19.91038 DYNA INTERN> 76.74024 124.02646 0.00000 44.39361 30.72485 DYNA EXTERN> -171.67715 -1191.59816 0.00000 -152.21634 0.00000 DYNA PRESS> 0.00000 13.27359 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 -993.74902 242.84493 -1236.59395 294.11583 DYNA PROP> 22.02574 -992.21722 250.42100 1.53180 -185.23210 DYNA INTERN> 83.38182 112.30683 0.00000 41.91171 35.16361 DYNA EXTERN> -168.62809 -1191.91667 0.00000 -148.81316 0.00000 DYNA PRESS> 0.00000 123.48807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.74902 242.84493 -1236.59395 294.11583 DYNA PROP> 22.02574 -992.06767 250.42100 1.68136 -185.23210 DYNA INTERN> 83.38182 112.30683 0.00000 41.91171 35.16361 DYNA EXTERN> -168.62809 -1191.91667 0.00000 -148.81316 0.00000 DYNA PRESS> 0.00000 123.48807 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 -994.33159 257.09333 -1251.42492 311.37244 DYNA PROP> 21.24689 -992.14389 263.92614 2.18770 -103.53943 DYNA INTERN> 82.85321 101.33182 0.00000 42.46249 39.27608 DYNA EXTERN> -181.85078 -1192.69521 0.00000 -142.80254 0.00000 DYNA PRESS> 0.00000 69.02628 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 -994.26737 239.29171 -1233.55908 289.81243 DYNA PROP> 20.97325 -992.35241 246.22048 1.91496 311.33093 DYNA INTERN> 77.22802 122.47863 0.00000 40.14923 35.06673 DYNA EXTERN> -180.59901 -1178.54406 0.00000 -149.33861 0.00000 DYNA PRESS> 0.00000 -207.55395 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> 308600 617.20000 -994.26737 239.29171 -1233.55908 289.81243 DYNA PROP> 20.97325 -994.34023 246.22048 -0.07285 311.33093 DYNA INTERN> 77.22802 122.47863 0.00000 40.14923 35.06673 DYNA EXTERN> -180.59901 -1178.54406 0.00000 -149.33861 0.00000 DYNA PRESS> 0.00000 -207.55395 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 -994.66755 250.52973 -1245.19728 303.42310 DYNA PROP> 20.67429 -992.31874 257.16758 2.34881 365.56421 DYNA INTERN> 78.06735 107.76038 0.00000 37.74954 37.01964 DYNA EXTERN> -178.16433 -1177.01921 0.00000 -150.61065 0.00000 DYNA PRESS> 0.00000 -243.70947 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 -994.37881 230.02386 -1224.40266 278.58789 DYNA PROP> 21.09989 -992.38438 236.97597 1.99443 878.48879 DYNA INTERN> 92.78636 98.83778 0.00000 49.97505 36.84677 DYNA EXTERN> -181.20503 -1167.77704 0.00000 -153.86655 0.00000 DYNA PRESS> 0.00000 -585.65919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.37881 230.02386 -1224.40266 278.58789 DYNA PROP> 21.09989 -993.36076 236.97597 1.01805 878.48879 DYNA INTERN> 92.78636 98.83778 0.00000 49.97505 36.84677 DYNA EXTERN> -181.20503 -1167.77704 0.00000 -153.86655 0.00000 DYNA PRESS> 0.00000 -585.65919 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 -994.89479 239.79085 -1234.68564 290.41695 DYNA PROP> 20.50076 -992.40055 246.35322 2.49425 199.94043 DYNA INTERN> 79.62044 108.85526 0.00000 43.55002 36.13593 DYNA EXTERN> -171.47991 -1177.54089 0.00000 -153.82650 0.00000 DYNA PRESS> 0.00000 -133.29362 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 -994.91819 246.67441 -1241.59260 298.75381 DYNA PROP> 20.24152 -992.23515 253.12633 2.68304 58.09751 DYNA INTERN> 75.19236 113.71047 0.00000 36.75272 30.65961 DYNA EXTERN> -170.66843 -1177.28322 0.00000 -149.95610 0.00000 DYNA PRESS> 0.00000 -38.73167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.54574 244.47517 -1239.02092 296.09026 AVER PROP> 20.74462 -992.28047 251.26505 2.26527 268.84263 AVER INTERN> 79.41021 112.74811 0.00000 41.60148 36.09460 AVER EXTERN> -176.38703 -1182.08392 0.00000 -150.40437 0.00000 AVER PRESS> 0.00000 -179.22842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 618.00000 0.36931 8.58457 8.82327 10.39699 FLUC PROP> 0.62160 0.09215 8.36331 0.39296 313.59950 FLUC INTERN> 6.41082 7.20121 0.00000 5.11409 3.81796 FLUC EXTERN> 7.00494 6.77221 0.00000 2.82680 0.00000 FLUC PRESS> 0.00000 209.06634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.27023004E-05 -5.27023004E-05 E AT STEP 0 : -992.25409 -992.25409 CORR. COEFFICIENT : -0.16509610 -0.16509610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91819 246.67441 -1241.59260 298.75381 DYNA PROP> 20.24152 -992.73876 253.12633 2.17943 58.09751 DYNA INTERN> 75.19236 113.71047 0.00000 36.75272 30.65961 DYNA EXTERN> -170.66843 -1177.28322 0.00000 -149.95610 0.00000 DYNA PRESS> 0.00000 -38.73167 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 -994.61423 249.83161 -1244.44583 302.57758 DYNA PROP> 20.88593 -992.21002 256.44884 2.40421 553.43695 DYNA INTERN> 78.98476 117.17649 0.00000 37.07245 30.44931 DYNA EXTERN> -184.19267 -1173.95897 0.00000 -149.97720 0.00000 DYNA PRESS> 0.00000 -368.95797 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 -994.05825 242.42308 -1236.48132 293.60491 DYNA PROP> 21.11074 -992.20590 249.33737 1.85235 492.09999 DYNA INTERN> 90.08434 111.12212 0.00000 36.13047 35.98247 DYNA EXTERN> -192.28957 -1170.51952 0.00000 -146.99162 0.00000 DYNA PRESS> 0.00000 -328.06666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05825 242.42308 -1236.48132 293.60491 DYNA PROP> 21.11074 -993.01362 249.33737 1.04463 492.09999 DYNA INTERN> 90.08434 111.12212 0.00000 36.13047 35.98247 DYNA EXTERN> -192.28957 -1170.51952 0.00000 -146.99162 0.00000 DYNA PRESS> 0.00000 -328.06666 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 -993.97327 244.10346 -1238.07673 295.64007 DYNA PROP> 20.89876 -992.11895 251.07902 1.85432 189.83952 DYNA INTERN> 78.94589 114.11928 0.00000 43.27156 35.32260 DYNA EXTERN> -181.21591 -1186.74739 0.00000 -141.77277 0.00000 DYNA PRESS> 0.00000 -126.55968 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 -994.79471 254.22635 -1249.02106 307.90016 DYNA PROP> 19.95322 -992.05929 260.37881 2.73542 47.07082 DYNA INTERN> 73.20231 110.33856 0.00000 33.56796 33.64668 DYNA EXTERN> -174.27294 -1180.23741 0.00000 -145.26622 0.00000 DYNA PRESS> 0.00000 -31.38055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79471 254.22635 -1249.02106 307.90016 DYNA PROP> 19.95322 -993.99819 260.37881 0.79652 47.07082 DYNA INTERN> 73.20231 110.33856 0.00000 33.56796 33.64668 DYNA EXTERN> -174.27294 -1180.23741 0.00000 -145.26622 0.00000 DYNA PRESS> 0.00000 -31.38055 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 -994.03777 253.32662 -1247.36439 306.81048 DYNA PROP> 21.36555 -992.21160 260.44052 1.82617 -1.27776 DYNA INTERN> 78.46971 110.03927 0.00000 39.45382 39.76058 DYNA EXTERN> -178.94410 -1188.93630 0.00000 -147.20737 0.00000 DYNA PRESS> 0.00000 0.85184 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 -994.39579 249.10494 -1243.50073 301.69749 DYNA PROP> 20.28525 -992.28485 255.94836 2.11094 377.01748 DYNA INTERN> 78.83591 115.69938 0.00000 39.28164 35.62245 DYNA EXTERN> -177.62553 -1186.66064 0.00000 -148.65394 0.00000 DYNA PRESS> 0.00000 -251.34499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99193 OLD TEMPERATURE - 301.6975 NEW TEMPERATURE - 296.8465 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0247743 VELOCITY : 3.29107083E-14 2.20506370E-14 5.19341581E-03 ANGULAR MOMENTUM : -334.95806 -107.06978 -1.11414572E-09 KINETIC ENERGY : 4.74317337E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77713 244.72360 -1243.50073 296.39114 DYNA PROP> 20.28525 -996.49897 251.56576 2.27816 376.50941 DYNA INTERN> 78.83591 115.69938 0.00000 39.28164 35.62245 DYNA EXTERN> -177.62553 -1186.66064 0.00000 -148.65394 0.00000 DYNA PRESS> 0.00000 -251.00627 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 -998.40904 222.85898 -1221.26802 269.91032 DYNA PROP> 20.95477 -996.71827 229.91557 1.69077 -189.47136 DYNA INTERN> 80.29658 117.40296 0.00000 43.34954 36.44725 DYNA EXTERN> -171.09309 -1175.17461 0.00000 -152.49665 0.00000 DYNA PRESS> 0.00000 126.31424 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 -999.28187 251.12386 -1250.40573 304.14266 DYNA PROP> 19.31336 -996.76114 257.40324 2.52073 821.83714 DYNA INTERN> 73.17020 116.17534 0.00000 36.31257 31.48377 DYNA EXTERN> -187.06970 -1164.17128 0.00000 -156.30663 0.00000 DYNA PRESS> 0.00000 -547.89143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04695 OLD TEMPERATURE - 304.1427 NEW TEMPERATURE - 333.3733 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0525093 VELOCITY : -3.34408566E-15 -6.80954200E-15 -6.65594163E-03 ANGULAR MOMENTUM : -111.23127 -121.78774 -2.26717965E-10 KINETIC ENERGY : 7.79079574E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -975.27687 275.12886 -1250.40573 333.21574 DYNA PROP> 19.31336 -973.18186 281.41290 2.09501 824.36589 DYNA INTERN> 73.17020 116.17534 0.00000 36.31257 31.48377 DYNA EXTERN> -187.06970 -1164.17128 0.00000 -156.30663 0.00000 DYNA PRESS> 0.00000 -549.57726 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 -973.93763 247.17291 -1221.11055 299.35756 DYNA PROP> 21.59124 -972.28980 254.71171 1.64783 607.19214 DYNA INTERN> 93.55064 118.05798 0.00000 43.45426 35.04037 DYNA EXTERN> -175.78231 -1180.78417 0.00000 -154.64732 0.00000 DYNA PRESS> 0.00000 -404.79476 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 -974.70336 251.70113 -1226.40449 304.84180 DYNA PROP> 20.75203 -972.17665 258.51776 2.52671 22.38850 DYNA INTERN> 79.74488 128.31525 0.00000 41.72685 37.18811 DYNA EXTERN> -171.38033 -1191.62738 0.00000 -150.37188 0.00000 DYNA PRESS> 0.00000 -14.92566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.31850 246.67957 -1237.99807 298.76007 AVER PROP> 20.67755 -989.07246 253.41875 2.24604 250.88775 AVER INTERN> 78.95582 114.16467 0.00000 40.02565 35.67634 AVER EXTERN> -179.89374 -1177.78712 0.00000 -149.13969 0.00000 AVER PRESS> 0.00000 -167.25850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 620.00000 8.58569 9.86277 9.87657 11.94505 FLUC PROP> 0.63560 8.61269 9.73575 0.38365 276.15151 FLUC INTERN> 6.56275 7.68875 0.00000 3.42411 4.12083 FLUC EXTERN> 7.45021 8.22392 0.00000 3.85296 0.00000 FLUC PRESS> 0.00000 184.10101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69753329E-02 1.69753329E-02 E AT STEP 0 : -997.56862 -997.56862 CORR. COEFFICIENT : 0.56896876 0.56896876 VELOCITIES HAVE BEEN SCALED - 0.97483 OLD TEMPERATURE - 304.8418 NEW TEMPERATURE - 289.6905 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0732835 VELOCITY : -3.09118011E-15 -1.15069344E-16 -4.64284617E-03 ANGULAR MOMENTUM : -79.617934 -133.79175 -1.37413347E-10 KINETIC ENERGY : 3.79080459E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.29818 239.10631 -1226.40449 289.58789 DYNA PROP> 20.75203 -985.02973 245.91976 2.26845 20.72753 DYNA INTERN> 79.74488 128.31525 0.00000 41.72685 37.18811 DYNA EXTERN> -171.38033 -1191.62738 0.00000 -150.37188 0.00000 DYNA PRESS> 0.00000 -13.81835 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 -987.58882 253.33457 -1240.92339 306.82010 DYNA PROP> 20.70860 -984.96854 259.95617 2.62028 388.52270 DYNA INTERN> 83.00861 115.58302 0.00000 41.57805 31.56364 DYNA EXTERN> -179.00893 -1184.33541 0.00000 -149.31237 0.00000 DYNA PRESS> 0.00000 -259.01514 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 -987.33630 244.60426 -1231.94056 296.24660 DYNA PROP> 20.98801 -984.95846 251.43181 2.37784 741.06516 DYNA INTERN> 81.26279 109.88686 0.00000 43.30600 44.83655 DYNA EXTERN> -180.44640 -1184.33743 0.00000 -146.44894 0.00000 DYNA PRESS> 0.00000 -494.04344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99272 OLD TEMPERATURE - 296.2466 NEW TEMPERATURE - 291.9461 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0890633 VELOCITY : -3.83272495E-16 6.68413090E-15 -3.83476817E-03 ANGULAR MOMENTUM : 19.474390 -34.584271 -4.62070858E-10 KINETIC ENERGY : 2.58607452E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.91831 241.02225 -1231.94056 291.90834 DYNA PROP> 20.98801 -988.64320 247.84919 2.27510 740.70366 DYNA INTERN> 81.26279 109.88686 0.00000 43.30600 44.83655 DYNA EXTERN> -180.44640 -1184.33743 0.00000 -146.44894 0.00000 DYNA PRESS> 0.00000 -493.80244 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 -991.31335 252.10989 -1243.42324 305.33686 DYNA PROP> 20.50958 -988.65107 258.60719 2.66229 292.96763 DYNA INTERN> 77.01532 119.04470 0.00000 47.79751 29.18783 DYNA EXTERN> -179.46603 -1188.56761 0.00000 -148.43496 0.00000 DYNA PRESS> 0.00000 -195.31175 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 -991.10075 253.45082 -1244.55158 306.96091 DYNA PROP> 21.02787 -988.60928 260.21893 2.49148 469.81574 DYNA INTERN> 84.96573 108.49937 0.00000 39.70505 37.56777 DYNA EXTERN> -182.75056 -1183.09332 0.00000 -149.44562 0.00000 DYNA PRESS> 0.00000 -313.21049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.10075 253.45082 -1244.55158 306.96091 DYNA PROP> 21.02787 -990.18581 260.21893 0.91494 469.81574 DYNA INTERN> 84.96573 108.49937 0.00000 39.70505 37.56777 DYNA EXTERN> -182.75056 -1183.09332 0.00000 -149.44562 0.00000 DYNA PRESS> 0.00000 -313.21049 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 -991.22278 251.56690 -1242.78968 304.67924 DYNA PROP> 20.62427 -988.65050 258.42290 2.57228 448.68759 DYNA INTERN> 87.99639 112.87143 0.00000 37.51698 26.37956 DYNA EXTERN> -175.27931 -1181.55495 0.00000 -150.71978 0.00000 DYNA PRESS> 0.00000 -299.12506 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 -990.78214 240.35727 -1231.13941 291.10296 DYNA PROP> 21.51802 -988.73378 247.62601 2.04837 123.99187 DYNA INTERN> 82.29026 111.27758 0.00000 45.46652 38.96785 DYNA EXTERN> -170.77462 -1187.63208 0.00000 -150.73493 0.00000 DYNA PRESS> 0.00000 -82.66125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.78214 240.35727 -1231.13941 291.10296 DYNA PROP> 21.51802 -989.79628 247.62601 0.98586 123.99187 DYNA INTERN> 82.29026 111.27758 0.00000 45.46652 38.96785 DYNA EXTERN> -170.77462 -1187.63208 0.00000 -150.73493 0.00000 DYNA PRESS> 0.00000 -82.66125 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 -990.68131 249.58876 -1240.27007 302.28346 DYNA PROP> 21.82294 -988.90615 256.97219 1.77515 549.71901 DYNA INTERN> 88.50552 112.23998 0.00000 34.20308 33.38767 DYNA EXTERN> -171.70214 -1185.76490 0.00000 -151.13926 0.00000 DYNA PRESS> 0.00000 -366.47934 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 -991.05670 251.61143 -1242.66813 304.73317 DYNA PROP> 20.65341 -988.80651 258.56897 2.25019 22.58383 DYNA INTERN> 71.34727 120.09402 0.00000 42.50399 34.21431 DYNA EXTERN> -182.97013 -1182.02614 0.00000 -145.83145 0.00000 DYNA PRESS> 0.00000 -15.05589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.05670 251.61143 -1242.66813 304.73317 DYNA PROP> 20.65341 -988.46945 258.56897 2.58725 22.58383 DYNA INTERN> 71.34727 120.09402 0.00000 42.50399 34.21431 DYNA EXTERN> -182.97013 -1182.02614 0.00000 -145.83145 0.00000 DYNA PRESS> 0.00000 -15.05589 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 -991.62901 257.41301 -1249.04201 311.75961 DYNA PROP> 20.09862 -988.66534 263.58599 2.96367 -120.74569 DYNA INTERN> 71.32812 116.60466 0.00000 36.31933 32.04206 DYNA EXTERN> -175.86040 -1185.20853 0.00000 -144.26726 0.00000 DYNA PRESS> 0.00000 80.49713 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 -990.64737 248.72241 -1239.36978 301.23420 DYNA PROP> 21.78268 -988.70773 256.20801 1.93964 68.57788 DYNA INTERN> 77.22174 107.11213 0.00000 48.78580 35.02747 DYNA EXTERN> -185.42385 -1175.23513 0.00000 -146.85794 0.00000 DYNA PRESS> 0.00000 -45.71859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.25912 248.60205 -1238.86117 301.08842 AVER PROP> 20.92189 -987.95489 255.51464 2.30423 237.74966 AVER INTERN> 78.78889 115.64291 0.00000 42.48122 35.38774 AVER EXTERN> -180.29674 -1182.64711 0.00000 -148.21808 0.00000 AVER PRESS> 0.00000 -158.49977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 622.00000 1.54704 8.02044 8.30398 9.71377 FLUC PROP> 0.60844 1.49949 7.81352 0.38201 248.98245 FLUC INTERN> 5.99603 7.09800 0.00000 3.93239 4.20249 FLUC EXTERN> 6.88615 6.54129 0.00000 2.07906 0.00000 FLUC PRESS> 0.00000 165.98830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.70574886E-03 -3.70574886E-03 E AT STEP 0 : -986.10016 -986.10016 CORR. COEFFICIENT : -0.71341205 -0.71341205 VELOCITIES HAVE BEEN SCALED - 0.98625 OLD TEMPERATURE - 301.2342 NEW TEMPERATURE - 293.0072 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0685422 VELOCITY : 5.60457898E-15 -1.09753813E-14 8.76031111E-03 ANGULAR MOMENTUM : 148.49240 168.62710 -3.30751383E-11 KINETIC ENERGY : 0.13495901 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67636 241.69342 -1239.36978 292.72121 DYNA PROP> 21.78268 -995.18072 249.17691 2.49564 67.62216 DYNA INTERN> 77.22174 107.11213 0.00000 48.78580 35.02747 DYNA EXTERN> -185.42385 -1175.23513 0.00000 -146.85794 0.00000 DYNA PRESS> 0.00000 -45.08144 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 -998.04043 252.03703 -1250.07746 305.24862 DYNA PROP> 21.38981 -995.82663 259.05217 2.21380 548.73071 DYNA INTERN> 86.40309 97.70803 0.00000 42.90060 28.20089 DYNA EXTERN> -168.61488 -1188.41091 0.00000 -148.26427 0.00000 DYNA PRESS> 0.00000 -365.82048 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 -997.77770 234.75283 -1232.53053 284.31528 DYNA PROP> 21.74573 -995.84953 242.11958 1.92816 451.17896 DYNA INTERN> 82.95907 113.53068 0.00000 44.19843 38.75354 DYNA EXTERN> -182.78601 -1179.62070 0.00000 -149.56554 0.00000 DYNA PRESS> 0.00000 -300.78597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77770 234.75283 -1232.53053 284.31528 DYNA PROP> 21.74573 -998.40250 242.11958 -0.62480 451.17896 DYNA INTERN> 82.95907 113.53068 0.00000 44.19843 38.75354 DYNA EXTERN> -182.78601 -1179.62070 0.00000 -149.56554 0.00000 DYNA PRESS> 0.00000 -300.78597 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 -998.70583 242.20182 -1240.90764 293.33694 DYNA PROP> 20.24684 -995.74338 248.79288 2.96245 685.95928 DYNA INTERN> 76.54690 110.67094 0.00000 50.33461 28.09490 DYNA EXTERN> -179.18142 -1176.75070 0.00000 -150.62287 0.00000 DYNA PRESS> 0.00000 -457.30619 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 -997.88866 239.88941 -1237.77807 290.53633 DYNA PROP> 21.70352 -995.99810 247.22429 1.89056 50.72370 DYNA INTERN> 76.83699 117.54818 0.00000 47.71478 30.96278 DYNA EXTERN> -184.20442 -1169.70303 0.00000 -156.93334 0.00000 DYNA PRESS> 0.00000 -33.81580 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> 311400 622.80000 -997.88866 239.88941 -1237.77807 290.53633 DYNA PROP> 21.70352 -999.25773 247.22429 -1.36907 50.72370 DYNA INTERN> 76.83699 117.54818 0.00000 47.71478 30.96278 DYNA EXTERN> -184.20442 -1169.70303 0.00000 -156.93334 0.00000 DYNA PRESS> 0.00000 -33.81580 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 -997.58492 226.64569 -1224.23061 274.49651 DYNA PROP> 21.74579 -995.82024 234.18328 1.76468 -60.64051 DYNA INTERN> 85.01020 98.82063 0.00000 44.40829 45.51970 DYNA EXTERN> -164.65786 -1177.95938 0.00000 -155.37219 0.00000 DYNA PRESS> 0.00000 40.42700 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 -998.67463 253.27763 -1251.95226 306.75115 DYNA PROP> 20.69873 -995.54764 259.65188 3.12699 1094.07479 DYNA INTERN> 87.39338 108.78726 0.00000 41.72618 27.42616 DYNA EXTERN> -190.30528 -1177.63878 0.00000 -149.34119 0.00000 DYNA PRESS> 0.00000 -729.38319 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> 311600 623.20000 -998.67463 253.27763 -1251.95226 306.75115 DYNA PROP> 20.69873 -995.41057 259.65188 3.26406 1094.07479 DYNA INTERN> 87.39338 108.78726 0.00000 41.72618 27.42616 DYNA EXTERN> -190.30528 -1177.63878 0.00000 -149.34119 0.00000 DYNA PRESS> 0.00000 -729.38319 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 -998.55294 257.09765 -1255.65059 311.37768 DYNA PROP> 20.82304 -995.54877 263.68153 3.00417 -313.89826 DYNA INTERN> 79.14616 98.18715 0.00000 54.58307 31.46773 DYNA EXTERN> -179.44180 -1193.61914 0.00000 -145.97378 0.00000 DYNA PRESS> 0.00000 209.26551 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 -998.02158 239.89581 -1237.91739 290.54407 DYNA PROP> 22.63887 -995.77104 247.37966 2.25054 -472.73839 DYNA INTERN> 92.13854 101.11203 0.00000 43.67175 36.12638 DYNA EXTERN> -167.75345 -1195.19083 0.00000 -148.02181 0.00000 DYNA PRESS> 0.00000 315.15892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02158 239.89581 -1237.91739 290.54407 DYNA PROP> 22.63887 -996.56177 247.37966 1.45981 -472.73839 DYNA INTERN> 92.13854 101.11203 0.00000 43.67175 36.12638 DYNA EXTERN> -167.75345 -1195.19083 0.00000 -148.02181 0.00000 DYNA PRESS> 0.00000 315.15892 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 -998.77278 249.30640 -1248.07918 301.94148 DYNA PROP> 20.82846 -995.75178 256.02465 3.02100 436.28608 DYNA INTERN> 76.88550 109.66666 0.00000 36.25862 41.02588 DYNA EXTERN> -169.11051 -1192.29421 0.00000 -150.51111 0.00000 DYNA PRESS> 0.00000 -290.85738 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 -997.93598 251.25753 -1249.19351 304.30455 DYNA PROP> 21.81064 -995.83792 258.69312 2.09805 277.23200 DYNA INTERN> 85.55374 107.12918 0.00000 36.26265 32.88728 DYNA EXTERN> -166.68183 -1193.09169 0.00000 -151.25285 0.00000 DYNA PRESS> 0.00000 -184.82133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.12508 242.91215 -1241.03723 294.19725 AVER PROP> 21.17951 -995.76603 249.98884 2.35905 252.20444 AVER INTERN> 79.92865 110.05621 0.00000 44.90933 34.40598 AVER EXTERN> -177.99513 -1181.81669 0.00000 -150.52558 0.00000 AVER PRESS> 0.00000 -168.13629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 624.00000 0.37957 8.21223 8.44248 9.94604 FLUC PROP> 0.63236 0.09296 7.98721 0.40647 282.74102 FLUC INTERN> 5.92336 7.54967 0.00000 5.61955 4.16850 FLUC EXTERN> 7.39507 9.57709 0.00000 3.06863 0.00000 FLUC PRESS> 0.00000 188.49401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.66952818E-05 9.66952818E-05 E AT STEP 0 : -995.81442 -995.81442 CORR. COEFFICIENT : 0.30028638 0.30028638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93598 251.25753 -1249.19351 304.30455 DYNA PROP> 21.81064 -994.43662 258.69312 3.49935 277.23200 DYNA INTERN> 85.55374 107.12918 0.00000 36.26265 32.88728 DYNA EXTERN> -166.68183 -1193.09169 0.00000 -151.25285 0.00000 DYNA PRESS> 0.00000 -184.82133 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 -998.16573 236.28697 -1234.45270 286.17332 DYNA PROP> 21.74036 -995.92378 243.60874 2.24194 43.89367 DYNA INTERN> 79.06741 102.74365 0.00000 46.61924 34.51507 DYNA EXTERN> -160.45238 -1185.12871 0.00000 -151.81698 0.00000 DYNA PRESS> 0.00000 -29.26245 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 -998.49580 248.48512 -1246.98091 300.94681 DYNA PROP> 20.41402 -995.79033 255.28429 2.70547 186.14912 DYNA INTERN> 73.54238 106.39721 0.00000 48.25569 35.26560 DYNA EXTERN> -179.83705 -1180.13226 0.00000 -150.47246 0.00000 DYNA PRESS> 0.00000 -124.09941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49580 248.48512 -1246.98091 300.94681 DYNA PROP> 20.41402 -995.03279 255.28429 3.46301 186.14912 DYNA INTERN> 73.54238 106.39721 0.00000 48.25569 35.26560 DYNA EXTERN> -179.83705 -1180.13226 0.00000 -150.47246 0.00000 DYNA PRESS> 0.00000 -124.09941 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 -998.10473 243.60790 -1241.71263 295.03988 DYNA PROP> 20.34293 -995.77246 250.68328 2.33228 -154.94377 DYNA INTERN> 70.49849 112.89557 0.00000 45.53199 38.76240 DYNA EXTERN> -170.26653 -1192.66745 0.00000 -146.46710 0.00000 DYNA PRESS> 0.00000 103.29585 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 -998.75921 247.64365 -1246.40286 299.92769 DYNA PROP> 19.27603 -995.77060 253.88167 2.98861 490.80286 DYNA INTERN> 74.31915 97.78625 0.00000 48.54165 40.77270 DYNA EXTERN> -183.04656 -1177.87599 0.00000 -146.90006 0.00000 DYNA PRESS> 0.00000 -327.20190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75921 247.64365 -1246.40286 299.92769 DYNA PROP> 19.27603 -996.46498 253.88167 2.29423 490.80286 DYNA INTERN> 74.31915 97.78625 0.00000 48.54165 40.77270 DYNA EXTERN> -183.04656 -1177.87599 0.00000 -146.90006 0.00000 DYNA PRESS> 0.00000 -327.20190 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 -997.84979 239.84204 -1237.69183 290.47895 DYNA PROP> 21.27565 -995.78752 247.04740 2.06227 599.97612 DYNA INTERN> 76.54008 111.14308 0.00000 41.45161 39.55420 DYNA EXTERN> -175.33179 -1182.82307 0.00000 -148.22596 0.00000 DYNA PRESS> 0.00000 -399.98408 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 -998.31256 252.05950 -1250.37206 305.27583 DYNA PROP> 19.97334 -995.58046 258.54382 2.73210 -94.79155 DYNA INTERN> 64.82668 111.87556 0.00000 47.37135 34.77109 DYNA EXTERN> -187.13268 -1173.71656 0.00000 -148.36751 0.00000 DYNA PRESS> 0.00000 63.19437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.31256 252.05950 -1250.37206 305.27583 DYNA PROP> 19.97334 -992.88825 258.54382 5.42431 -94.79155 DYNA INTERN> 64.82668 111.87556 0.00000 47.37135 34.77109 DYNA EXTERN> -187.13268 -1173.71656 0.00000 -148.36751 0.00000 DYNA PRESS> 0.00000 63.19437 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 -998.09498 238.06409 -1236.15907 288.32563 DYNA PROP> 21.59194 -995.67573 245.05873 2.41925 530.87286 DYNA INTERN> 77.44474 111.46134 0.00000 37.39410 40.38050 DYNA EXTERN> -174.46307 -1183.22297 0.00000 -145.15372 0.00000 DYNA PRESS> 0.00000 -353.91524 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 -997.97080 235.70298 -1233.67378 285.46603 DYNA PROP> 21.22407 -995.61906 242.53170 2.35174 -76.86427 DYNA INTERN> 83.11736 110.83219 0.00000 40.17136 30.95060 DYNA EXTERN> -174.28168 -1177.71787 0.00000 -146.74574 0.00000 DYNA PRESS> 0.00000 51.24285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97080 235.70298 -1233.67378 285.46603 DYNA PROP> 21.22407 -995.43194 242.53170 2.53886 -76.86427 DYNA INTERN> 83.11736 110.83219 0.00000 40.17136 30.95060 DYNA EXTERN> -174.28168 -1177.71787 0.00000 -146.74574 0.00000 DYNA PRESS> 0.00000 51.24285 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 -997.64806 240.28459 -1237.93265 291.01493 DYNA PROP> 21.13662 -995.76167 247.58345 1.88639 70.88950 DYNA INTERN> 78.90705 114.09992 0.00000 38.09579 36.59127 DYNA EXTERN> -172.79878 -1179.11999 0.00000 -153.70791 0.00000 DYNA PRESS> 0.00000 -47.25967 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 -998.04534 252.02938 -1250.07472 305.23936 DYNA PROP> 20.79194 -995.59861 258.57712 2.44673 296.17677 DYNA INTERN> 78.77031 91.17790 0.00000 44.65220 38.73427 DYNA EXTERN> -172.46614 -1177.79228 0.00000 -153.15099 0.00000 DYNA PRESS> 0.00000 -197.45118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.09299 243.77557 -1241.86855 295.24295 AVER PROP> 21.03592 -995.75730 250.78127 2.33568 252.54937 AVER INTERN> 77.81772 109.69799 0.00000 42.38260 35.65027 AVER EXTERN> -177.12319 -1181.11049 0.00000 -149.18346 0.00000 AVER PRESS> 0.00000 -168.36625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 626.00000 0.47537 8.81183 9.10818 10.67224 FLUC PROP> 0.78418 0.10613 8.49541 0.50341 232.23026 FLUC INTERN> 6.24927 7.18043 0.00000 5.20819 3.87449 FLUC EXTERN> 7.64528 6.25031 0.00000 2.54787 0.00000 FLUC PRESS> 0.00000 154.82017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59335391E-04 2.59335391E-04 E AT STEP 0 : -995.88710 -995.88710 CORR. COEFFICIENT : 0.70536574 0.70536574 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04534 252.02938 -1250.07472 305.23936 DYNA PROP> 20.79194 -994.48985 258.57712 3.55549 296.17677 DYNA INTERN> 78.77031 91.17790 0.00000 44.65220 38.73427 DYNA EXTERN> -172.46614 -1177.79228 0.00000 -153.15099 0.00000 DYNA PRESS> 0.00000 -197.45118 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 -998.36285 246.38641 -1244.74926 298.40501 DYNA PROP> 20.25270 -995.55778 252.63309 2.80507 -106.32107 DYNA INTERN> 77.68405 109.58284 0.00000 40.84291 33.53153 DYNA EXTERN> -172.31488 -1181.62463 0.00000 -152.45109 0.00000 DYNA PRESS> 0.00000 70.88071 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 -997.92083 250.51328 -1248.43410 303.40317 DYNA PROP> 20.58694 -995.59351 257.15944 2.32731 85.62119 DYNA INTERN> 72.09072 105.17032 0.00000 35.48194 41.62004 DYNA EXTERN> -167.40222 -1179.96597 0.00000 -155.42894 0.00000 DYNA PRESS> 0.00000 -57.08079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92083 250.51328 -1248.43410 303.40317 DYNA PROP> 20.58694 -996.42095 257.15944 1.49987 85.62119 DYNA INTERN> 72.09072 105.17032 0.00000 35.48194 41.62004 DYNA EXTERN> -167.40222 -1179.96597 0.00000 -155.42894 0.00000 DYNA PRESS> 0.00000 -57.08079 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 -998.32241 252.39929 -1250.72170 305.68737 DYNA PROP> 19.82648 -995.63126 258.59559 2.69115 290.22088 DYNA INTERN> 73.41151 101.04417 0.00000 45.54971 35.32213 DYNA EXTERN> -180.22864 -1169.19737 0.00000 -156.62320 0.00000 DYNA PRESS> 0.00000 -193.48059 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 -997.36531 231.50932 -1228.87463 280.38698 DYNA PROP> 21.70358 -995.79615 238.69569 1.56917 767.35188 DYNA INTERN> 87.37592 111.86180 0.00000 43.66655 33.43328 DYNA EXTERN> -184.69831 -1162.83310 0.00000 -157.68077 0.00000 DYNA PRESS> 0.00000 -511.56792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.36531 231.50932 -1228.87463 280.38698 DYNA PROP> 21.70358 -995.19719 238.69569 2.16812 767.35188 DYNA INTERN> 87.37592 111.86180 0.00000 43.66655 33.43328 DYNA EXTERN> -184.69831 -1162.83310 0.00000 -157.68077 0.00000 DYNA PRESS> 0.00000 -511.56792 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 -998.18025 239.95332 -1238.13358 290.61373 DYNA PROP> 20.37018 -995.67016 246.33245 2.51009 473.79712 DYNA INTERN> 88.69231 103.61140 0.00000 45.53721 34.21380 DYNA EXTERN> -170.76770 -1184.74770 0.00000 -154.67290 0.00000 DYNA PRESS> 0.00000 -315.86475 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 -998.34668 253.57496 -1251.92165 307.11126 DYNA PROP> 20.03897 -995.64957 259.73215 2.69711 6.15011 DYNA INTERN> 78.03100 102.22717 0.00000 38.38755 35.19427 DYNA EXTERN> -167.70009 -1186.87232 0.00000 -151.18923 0.00000 DYNA PRESS> 0.00000 -4.10007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.34668 253.57496 -1251.92165 307.11126 DYNA PROP> 20.03897 -995.10678 259.73215 3.23990 6.15011 DYNA INTERN> 78.03100 102.22717 0.00000 38.38755 35.19427 DYNA EXTERN> -167.70009 -1186.87232 0.00000 -151.18923 0.00000 DYNA PRESS> 0.00000 -4.10007 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 -998.45113 244.44087 -1242.89201 296.04872 DYNA PROP> 19.66289 -995.64193 250.57602 2.80920 244.98133 DYNA INTERN> 72.01697 108.89299 0.00000 34.07267 43.22374 DYNA EXTERN> -180.58811 -1171.17259 0.00000 -149.33768 0.00000 DYNA PRESS> 0.00000 -163.32089 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 -997.51078 250.32343 -1247.83422 303.17324 DYNA PROP> 20.81260 -995.75172 257.26216 1.75906 -26.55653 DYNA INTERN> 80.01664 111.25850 0.00000 38.26947 36.01265 DYNA EXTERN> -184.21063 -1185.20353 0.00000 -143.97733 0.00000 DYNA PRESS> 0.00000 17.70435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51078 250.32343 -1247.83422 303.17324 DYNA PROP> 20.81260 -998.44912 257.26216 -0.93833 -26.55653 DYNA INTERN> 80.01664 111.25850 0.00000 38.26947 36.01265 DYNA EXTERN> -184.21063 -1185.20353 0.00000 -143.97733 0.00000 DYNA PRESS> 0.00000 17.70435 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 -997.52875 235.50029 -1233.02904 285.22055 DYNA PROP> 20.61257 -995.64551 242.37060 1.88324 626.15944 DYNA INTERN> 80.73355 116.20719 0.00000 43.10930 32.82188 DYNA EXTERN> -182.64997 -1176.20839 0.00000 -147.04259 0.00000 DYNA PRESS> 0.00000 -417.43963 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 -997.74989 237.74962 -1235.49951 287.94477 DYNA PROP> 20.73706 -995.74678 244.39234 2.00311 269.09829 DYNA INTERN> 76.21520 108.04887 0.00000 44.48081 34.10165 DYNA EXTERN> -175.89622 -1173.93316 0.00000 -148.51667 0.00000 DYNA PRESS> 0.00000 -179.39886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86872 243.61069 -1241.47941 295.04327 AVER PROP> 20.38418 -995.66329 250.22638 2.20543 247.64066 AVER INTERN> 74.09739 113.09858 0.00000 42.53447 36.62582 AVER EXTERN> -177.95869 -1178.26618 0.00000 -151.61081 0.00000 AVER PRESS> 0.00000 -165.09377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 628.00000 0.38463 8.55011 8.79035 10.35527 FLUC PROP> 0.65283 0.06838 8.33427 0.41669 247.37345 FLUC INTERN> 6.25781 7.33999 0.00000 5.17839 4.02674 FLUC EXTERN> 7.51000 7.04685 0.00000 4.08634 0.00000 FLUC PRESS> 0.00000 164.91564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.67385487E-05 -9.67385487E-05 E AT STEP 0 : -995.61487 -995.61487 CORR. COEFFICIENT : -0.40839494 -0.40839494 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74989 237.74962 -1235.49951 287.94477 DYNA PROP> 20.73706 -993.17800 244.39234 4.57189 269.09829 DYNA INTERN> 76.21520 108.04887 0.00000 44.48081 34.10165 DYNA EXTERN> -175.89622 -1173.93316 0.00000 -148.51667 0.00000 DYNA PRESS> 0.00000 -179.39886 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 -998.43482 238.12749 -1236.56231 288.40242 DYNA PROP> 19.16613 -995.75856 244.11852 2.67626 103.78419 DYNA INTERN> 69.47313 115.34640 0.00000 36.15581 35.00694 DYNA EXTERN> -165.93097 -1172.40846 0.00000 -154.20516 0.00000 DYNA PRESS> 0.00000 -69.18946 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 -997.69884 242.19602 -1239.89486 293.32992 DYNA PROP> 19.92547 -995.76983 248.70110 1.92901 327.81755 DYNA INTERN> 72.08505 121.00160 0.00000 41.18098 36.12845 DYNA EXTERN> -174.45454 -1184.08983 0.00000 -151.74657 0.00000 DYNA PRESS> 0.00000 -218.54504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69884 242.19602 -1239.89486 293.32992 DYNA PROP> 19.92547 -997.63346 248.70110 0.06538 327.81755 DYNA INTERN> 72.08505 121.00160 0.00000 41.18098 36.12845 DYNA EXTERN> -174.45454 -1184.08983 0.00000 -151.74657 0.00000 DYNA PRESS> 0.00000 -218.54504 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 -997.48416 241.18680 -1238.67096 292.10763 DYNA PROP> 20.36252 -995.61225 247.76821 1.87191 166.61135 DYNA INTERN> 79.13709 113.74831 0.00000 41.75493 34.15401 DYNA EXTERN> -168.30841 -1190.20725 0.00000 -148.94964 0.00000 DYNA PRESS> 0.00000 -111.07423 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 -998.07073 244.46578 -1242.53650 296.07888 DYNA PROP> 19.82069 -995.60026 250.53993 2.47047 364.37189 DYNA INTERN> 70.89423 121.51862 0.00000 42.75070 35.18054 DYNA EXTERN> -171.96871 -1193.84635 0.00000 -147.06553 0.00000 DYNA PRESS> 0.00000 -242.91459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314400 628.80000 -998.07073 244.46578 -1242.53650 296.07888 DYNA PROP> 19.82069 -994.42250 250.53993 3.64823 364.37189 DYNA INTERN> 70.89423 121.51862 0.00000 42.75070 35.18054 DYNA EXTERN> -171.96871 -1193.84635 0.00000 -147.06553 0.00000 DYNA PRESS> 0.00000 -242.91459 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 -997.32314 247.08256 -1244.40570 299.24814 DYNA PROP> 20.62987 -995.77707 253.94152 1.54607 745.96946 DYNA INTERN> 74.23901 110.42919 0.00000 45.44934 30.63789 DYNA EXTERN> -176.34906 -1180.14277 0.00000 -148.66930 0.00000 DYNA PRESS> 0.00000 -497.31298 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 -997.91235 250.72533 -1248.63768 303.65999 DYNA PROP> 18.49844 -995.55015 256.61959 2.36219 396.53648 DYNA INTERN> 55.00749 119.88484 0.00000 43.90020 35.32827 DYNA EXTERN> -187.87290 -1169.21511 0.00000 -145.67047 0.00000 DYNA PRESS> 0.00000 -264.35766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.91235 250.72533 -1248.63768 303.65999 DYNA PROP> 18.49844 -995.06977 256.61959 2.84258 396.53648 DYNA INTERN> 55.00749 119.88484 0.00000 43.90020 35.32827 DYNA EXTERN> -187.87290 -1169.21511 0.00000 -145.67047 0.00000 DYNA PRESS> 0.00000 -264.35766 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 -997.49319 226.28134 -1223.77453 274.05523 DYNA PROP> 19.98940 -995.62439 232.70521 1.86881 13.47377 DYNA INTERN> 56.96158 113.38250 0.00000 46.75361 50.42414 DYNA EXTERN> -173.92531 -1172.07999 0.00000 -145.29105 0.00000 DYNA PRESS> 0.00000 -8.98251 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 -997.48005 240.37470 -1237.85474 291.12407 DYNA PROP> 19.90663 -995.71471 246.77150 1.76534 228.26405 DYNA INTERN> 75.98029 109.45759 0.00000 42.29711 33.77142 DYNA EXTERN> -172.61549 -1179.00314 0.00000 -147.74254 0.00000 DYNA PRESS> 0.00000 -152.17603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03622 OLD TEMPERATURE - 291.1241 NEW TEMPERATURE - 312.5934 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8594182 VELOCITY : 3.53021051E-14 4.73209902E-15 8.61575311E-03 ANGULAR MOMENTUM : -167.19000 54.175428 -1.71000137E-10 KINETIC ENERGY : 0.13054171 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.99234 257.86240 -1237.85474 312.30388 DYNA PROP> 19.90663 -977.85971 264.26466 2.13263 230.26871 DYNA INTERN> 75.98029 109.45759 0.00000 42.29711 33.77142 DYNA EXTERN> -172.61549 -1179.00314 0.00000 -147.74254 0.00000 DYNA PRESS> 0.00000 -153.51247 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 -979.19784 239.11642 -1218.31425 289.60013 DYNA PROP> 21.17378 -977.87646 246.21439 1.32138 538.59120 DYNA INTERN> 96.22378 108.02742 0.00000 38.23371 34.12143 DYNA EXTERN> -172.96033 -1176.25886 0.00000 -145.70139 0.00000 DYNA PRESS> 0.00000 -359.06080 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 -980.03467 258.31020 -1238.34486 312.84622 DYNA PROP> 19.95503 -977.80143 264.76606 2.23324 417.29566 DYNA INTERN> 69.80308 121.73146 0.00000 38.29198 34.33060 DYNA EXTERN> -181.19298 -1174.74305 0.00000 -146.56594 0.00000 DYNA PRESS> 0.00000 -278.19711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.22032 242.81364 -1237.03396 294.07793 AVER PROP> 20.05908 -992.10271 249.16865 2.11761 251.27323 AVER INTERN> 72.89794 113.38791 0.00000 40.84213 37.36223 AVER EXTERN> -175.60660 -1177.91197 0.00000 -148.00560 0.00000 AVER PRESS> 0.00000 -167.51548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 630.00000 7.14780 9.26910 9.18223 11.22605 FLUC PROP> 0.66712 7.15229 9.10608 0.39620 267.38965 FLUC INTERN> 6.35783 7.31684 0.00000 4.42449 4.29680 FLUC EXTERN> 6.03803 7.25494 0.00000 2.85536 0.00000 FLUC PRESS> 0.00000 178.25977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73012426E-02 1.73012426E-02 E AT STEP 0 : -1000.7620 -1000.7620 CORR. COEFFICIENT : 0.69829929 0.69829929 VELOCITIES HAVE BEEN SCALED - 0.98781 OLD TEMPERATURE - 312.8462 NEW TEMPERATURE - 305.2627 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8768209 VELOCITY : -3.87988432E-15 -1.18965358E-15 -5.29064238E-03 ANGULAR MOMENTUM : -14.750188 -21.251080 1.10715953E-11 KINETIC ENERGY : 4.92243082E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.34672 251.99815 -1238.34486 305.20153 DYNA PROP> 19.95503 -984.19532 258.45158 2.15139 416.48156 DYNA INTERN> 69.80308 121.73146 0.00000 38.29198 34.33060 DYNA EXTERN> -181.19298 -1174.74305 0.00000 -146.56594 0.00000 DYNA PRESS> 0.00000 -277.65437 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 -986.34196 258.97547 -1245.31743 313.65194 DYNA PROP> 20.33987 -984.27101 265.49197 2.07095 210.49729 DYNA INTERN> 70.82284 107.17855 0.00000 39.34833 39.79101 DYNA EXTERN> -172.04932 -1181.50352 0.00000 -148.90531 0.00000 DYNA PRESS> 0.00000 -140.33153 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 -986.75751 260.76496 -1247.52246 315.81924 DYNA PROP> 19.97972 -984.21342 267.13055 2.54408 543.99165 DYNA INTERN> 80.15067 100.93470 0.00000 37.62409 32.67152 DYNA EXTERN> -173.66275 -1172.90930 0.00000 -152.33141 0.00000 DYNA PRESS> 0.00000 -362.66110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.75751 260.76496 -1247.52246 315.81924 DYNA PROP> 19.97972 -984.61665 267.13055 2.14085 543.99165 DYNA INTERN> 80.15067 100.93470 0.00000 37.62409 32.67152 DYNA EXTERN> -173.66275 -1172.90930 0.00000 -152.33141 0.00000 DYNA PRESS> 0.00000 -362.66110 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 -986.39281 250.45088 -1236.84369 303.32760 DYNA PROP> 21.42286 -984.18029 257.21787 2.21252 839.69710 DYNA INTERN> 88.21127 104.06598 0.00000 30.92521 37.60374 DYNA EXTERN> -169.45596 -1175.28231 0.00000 -152.91162 0.00000 DYNA PRESS> 0.00000 -559.79807 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 -986.23099 229.92819 -1216.15918 278.47203 DYNA PROP> 21.19196 -984.17216 236.85005 2.05883 272.35028 DYNA INTERN> 74.34505 116.99620 0.00000 34.09777 36.43477 DYNA EXTERN> -156.27213 -1172.99912 0.00000 -148.76172 0.00000 DYNA PRESS> 0.00000 -181.56685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.23099 229.92819 -1216.15918 278.47203 DYNA PROP> 21.19196 -982.76360 236.85005 3.46739 272.35028 DYNA INTERN> 74.34505 116.99620 0.00000 34.09777 36.43477 DYNA EXTERN> -156.27213 -1172.99912 0.00000 -148.76172 0.00000 DYNA PRESS> 0.00000 -181.56685 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 -987.32873 262.95096 -1250.27970 318.46677 DYNA PROP> 19.30003 -984.09630 268.97936 3.23243 391.80167 DYNA INTERN> 67.46733 109.65182 0.00000 30.16699 36.59680 DYNA EXTERN> -162.69472 -1182.08830 0.00000 -149.37961 0.00000 DYNA PRESS> 0.00000 -261.20111 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 -986.25420 237.16438 -1223.41857 287.23596 DYNA PROP> 21.04211 -984.19792 244.25501 2.05628 348.38387 DYNA INTERN> 77.67900 111.13529 0.00000 35.71038 37.60296 DYNA EXTERN> -166.27971 -1171.38053 0.00000 -147.88596 0.00000 DYNA PRESS> 0.00000 -232.25591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.25420 237.16438 -1223.41857 287.23596 DYNA PROP> 21.04211 -986.22071 244.25501 0.03349 348.38387 DYNA INTERN> 77.67900 111.13529 0.00000 35.71038 37.60296 DYNA EXTERN> -166.27971 -1171.38053 0.00000 -147.88596 0.00000 DYNA PRESS> 0.00000 -232.25591 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 -986.60515 246.60072 -1233.20588 298.66457 DYNA PROP> 20.24016 -984.06971 253.11646 2.53545 220.74205 DYNA INTERN> 70.94271 119.90218 0.00000 43.97801 31.72178 DYNA EXTERN> -181.43569 -1173.86157 0.00000 -144.45329 0.00000 DYNA PRESS> 0.00000 -147.16137 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 -986.88465 233.35453 -1220.23917 282.62175 DYNA PROP> 20.24052 -983.99107 239.43959 2.89358 137.48532 DYNA INTERN> 76.44904 115.04826 0.00000 37.76325 29.61822 DYNA EXTERN> -159.11692 -1174.46802 0.00000 -145.53300 0.00000 DYNA PRESS> 0.00000 -91.65688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.88465 233.35453 -1220.23917 282.62175 DYNA PROP> 20.24052 -982.19849 239.43959 4.68615 137.48532 DYNA INTERN> 76.44904 115.04826 0.00000 37.76325 29.61822 DYNA EXTERN> -159.11692 -1174.46802 0.00000 -145.53300 0.00000 DYNA PRESS> 0.00000 -91.65688 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 -986.31528 239.66906 -1225.98434 290.26945 DYNA PROP> 21.09213 -984.21817 246.45185 2.09712 827.49698 DYNA INTERN> 80.54834 126.61217 0.00000 39.41175 33.61827 DYNA EXTERN> -176.61248 -1182.05273 0.00000 -147.50966 0.00000 DYNA PRESS> 0.00000 -551.66466 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 -987.21896 255.73872 -1242.95768 309.73184 DYNA PROP> 19.29733 -984.05163 261.44227 3.16733 287.38843 DYNA INTERN> 72.15245 127.23219 0.00000 39.60955 29.17415 DYNA EXTERN> -190.69190 -1178.38626 0.00000 -142.04786 0.00000 DYNA PRESS> 0.00000 -191.59229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.40205 245.08918 -1231.49124 296.83391 AVER PROP> 20.71853 -984.17335 251.77387 2.22870 255.30972 AVER INTERN> 76.31311 117.78489 0.00000 37.37982 35.56505 AVER EXTERN> -172.79683 -1177.67918 0.00000 -148.05810 0.00000 AVER PRESS> 0.00000 -170.20648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 632.00000 0.37837 8.84711 9.06383 10.71497 FLUC PROP> 0.67743 0.07822 8.60593 0.41064 282.38212 FLUC INTERN> 6.09581 7.74774 0.00000 3.70778 4.25090 FLUC EXTERN> 8.30366 5.61994 0.00000 3.02275 0.00000 FLUC PRESS> 0.00000 188.25475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72199716E-04 1.72199716E-04 E AT STEP 0 : -984.25954 -984.25954 CORR. COEFFICIENT : 0.63552748 0.63552748 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.21896 255.73872 -1242.95768 309.73184 DYNA PROP> 19.29733 -985.29066 261.44227 1.92830 287.38843 DYNA INTERN> 72.15245 127.23219 0.00000 39.60955 29.17415 DYNA EXTERN> -190.69190 -1178.38626 0.00000 -142.04786 0.00000 DYNA PRESS> 0.00000 -191.59229 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 -986.75067 253.78793 -1240.53859 307.36918 DYNA PROP> 19.60234 -984.20211 259.89786 2.54855 -244.37349 DYNA INTERN> 64.41870 120.22520 0.00000 41.06959 37.66160 DYNA EXTERN> -190.02280 -1167.77815 0.00000 -146.11274 0.00000 DYNA PRESS> 0.00000 162.91566 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 -986.53341 255.18410 -1241.71751 309.06013 DYNA PROP> 20.61839 -984.29682 261.63719 2.23659 465.81567 DYNA INTERN> 74.31576 116.37208 0.00000 36.65926 30.76083 DYNA EXTERN> -186.04981 -1166.48304 0.00000 -147.29259 0.00000 DYNA PRESS> 0.00000 -310.54378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.53341 255.18410 -1241.71751 309.06013 DYNA PROP> 20.61839 -985.79199 261.63719 0.74142 465.81567 DYNA INTERN> 74.31576 116.37208 0.00000 36.65926 30.76083 DYNA EXTERN> -186.04981 -1166.48304 0.00000 -147.29259 0.00000 DYNA PRESS> 0.00000 -310.54378 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 -986.68263 249.85052 -1236.53314 302.60048 DYNA PROP> 20.34029 -984.25548 256.35126 2.42714 194.16032 DYNA INTERN> 75.29954 112.96496 0.00000 44.46066 40.31907 DYNA EXTERN> -174.50155 -1189.69357 0.00000 -145.38226 0.00000 DYNA PRESS> 0.00000 -129.44022 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 -986.53688 250.08453 -1236.62141 302.88390 DYNA PROP> 20.60821 -984.20890 256.59560 2.32798 188.16467 DYNA INTERN> 70.25630 115.71332 0.00000 42.69616 37.96724 DYNA EXTERN> -161.90952 -1191.64871 0.00000 -149.69620 0.00000 DYNA PRESS> 0.00000 -125.44311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.53688 250.08453 -1236.62141 302.88390 DYNA PROP> 20.60821 -982.17603 256.59560 4.36085 188.16467 DYNA INTERN> 70.25630 115.71332 0.00000 42.69616 37.96724 DYNA EXTERN> -161.90952 -1191.64871 0.00000 -149.69620 0.00000 DYNA PRESS> 0.00000 -125.44311 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 -986.27906 251.20725 -1237.48632 304.24366 DYNA PROP> 20.64153 -984.23446 257.72978 2.04460 639.98032 DYNA INTERN> 80.00800 116.86453 0.00000 38.16558 33.43278 DYNA EXTERN> -191.55547 -1162.51938 0.00000 -151.88236 0.00000 DYNA PRESS> 0.00000 -426.65355 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 -986.57539 247.29859 -1233.87397 299.50977 DYNA PROP> 20.75312 -984.20233 253.69092 2.37305 2.57102 DYNA INTERN> 79.85748 108.07360 0.00000 40.81870 39.55035 DYNA EXTERN> -166.16852 -1184.68244 0.00000 -151.32314 0.00000 DYNA PRESS> 0.00000 -1.71401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.57539 247.29859 -1233.87397 299.50977 DYNA PROP> 20.75312 -983.13661 253.69092 3.43878 2.57102 DYNA INTERN> 79.85748 108.07360 0.00000 40.81870 39.55035 DYNA EXTERN> -166.16852 -1184.68244 0.00000 -151.32314 0.00000 DYNA PRESS> 0.00000 -1.71401 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 -985.44930 241.85302 -1227.30231 292.91450 DYNA PROP> 22.04611 -984.22997 249.35972 1.21933 49.72125 DYNA INTERN> 84.59868 125.37496 0.00000 33.58944 34.37519 DYNA EXTERN> -181.67835 -1170.62501 0.00000 -152.93722 0.00000 DYNA PRESS> 0.00000 -33.14750 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 -986.78795 249.41223 -1236.20018 302.06966 DYNA PROP> 20.48751 -984.17883 255.78306 2.60911 566.95863 DYNA INTERN> 81.51460 110.08810 0.00000 39.92791 34.89792 DYNA EXTERN> -178.84578 -1170.72814 0.00000 -153.05479 0.00000 DYNA PRESS> 0.00000 -377.97242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.78795 249.41223 -1236.20018 302.06966 DYNA PROP> 20.48751 -984.18964 255.78306 2.59831 566.95863 DYNA INTERN> 81.51460 110.08810 0.00000 39.92791 34.89792 DYNA EXTERN> -178.84578 -1170.72814 0.00000 -153.05479 0.00000 DYNA PRESS> 0.00000 -377.97242 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 -985.48399 230.68710 -1216.17109 279.39117 DYNA PROP> 22.20840 -984.33926 238.36876 1.14473 -124.42433 DYNA INTERN> 89.54250 117.45918 0.00000 40.76708 39.09287 DYNA EXTERN> -173.88475 -1179.31194 0.00000 -149.83603 0.00000 DYNA PRESS> 0.00000 82.94955 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 -986.91600 259.59766 -1246.51366 314.40550 DYNA PROP> 19.96088 -984.16415 265.77142 2.75185 142.53179 DYNA INTERN> 69.87206 108.81243 0.00000 43.95523 36.51914 DYNA EXTERN> -175.76634 -1182.27249 0.00000 -147.63369 0.00000 DYNA PRESS> 0.00000 -95.02119 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 634.00000 -986.42505 247.90491 -1234.32996 300.24410 AVER PROP> 20.57568 -984.23209 254.48301 2.19296 269.50594 AVER INTERN> 76.30607 116.60051 0.00000 40.16835 36.84762 AVER EXTERN> -177.83385 -1177.35077 0.00000 -149.06788 0.00000 AVER PRESS> 0.00000 -179.67063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 634.00000 0.41111 8.50371 8.76580 10.29906 FLUC PROP> 0.70808 0.06319 8.25668 0.44715 253.23062 FLUC INTERN> 6.51044 8.15692 0.00000 4.09825 4.50355 FLUC EXTERN> 7.64077 8.51856 0.00000 3.17343 0.00000 FLUC PRESS> 0.00000 168.82041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85625585E-05 1.85625585E-05 E AT STEP 0 : -984.24138 -984.24138 CORR. COEFFICIENT : 8.48048791E-02 8.48048791E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.91600 259.59766 -1246.51366 314.40550 DYNA PROP> 19.96088 -983.27490 265.77142 3.64110 142.53179 DYNA INTERN> 69.87206 108.81243 0.00000 43.95523 36.51914 DYNA EXTERN> -175.76634 -1182.27249 0.00000 -147.63369 0.00000 DYNA PRESS> 0.00000 -95.02119 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 -987.10835 249.64712 -1236.75546 302.35413 DYNA PROP> 19.42766 -984.06729 255.59720 3.04105 81.23113 DYNA INTERN> 64.18889 125.52591 0.00000 42.56466 42.14395 DYNA EXTERN> -176.64755 -1188.72573 0.00000 -145.80559 0.00000 DYNA PRESS> 0.00000 -54.15408 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 -986.24005 249.64960 -1235.88965 302.35714 DYNA PROP> 20.91588 -984.22066 256.60902 2.01939 241.96843 DYNA INTERN> 74.74728 121.75469 0.00000 48.02586 31.41028 DYNA EXTERN> -185.56961 -1181.15631 0.00000 -145.10183 0.00000 DYNA PRESS> 0.00000 -161.31228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98581 OLD TEMPERATURE - 302.3571 NEW TEMPERATURE - 293.8387 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8360611 VELOCITY : -2.66052097E-14 -3.29365607E-14 1.97654638E-02 ANGULAR MOMENTUM : -239.22075 17.571930 2.27567887E-10 KINETIC ENERGY : 0.68703178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.14672 241.74293 -1235.88965 292.78117 DYNA PROP> 20.91588 -991.82695 248.70086 2.31977 241.10698 DYNA INTERN> 74.74728 121.75469 0.00000 48.02586 31.41028 DYNA EXTERN> -185.56961 -1181.15631 0.00000 -145.10183 0.00000 DYNA PRESS> 0.00000 -160.73799 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 -994.63926 245.64723 -1240.28649 297.50977 DYNA PROP> 20.55025 -992.18110 252.15998 2.45816 -183.26407 DYNA INTERN> 81.04834 104.91344 0.00000 45.32115 31.24521 DYNA EXTERN> -175.61069 -1180.12740 0.00000 -147.07653 0.00000 DYNA PRESS> 0.00000 122.17605 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 -994.05233 239.86757 -1233.91991 290.50988 DYNA PROP> 21.15614 -992.21764 246.88158 1.83469 102.50480 DYNA INTERN> 73.41830 120.63551 0.00000 35.90443 37.95096 DYNA EXTERN> -172.28107 -1183.81739 0.00000 -145.73065 0.00000 DYNA PRESS> 0.00000 -68.33654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05233 239.86757 -1233.91991 290.50988 DYNA PROP> 21.15614 -992.04508 246.88158 2.00725 102.50480 DYNA INTERN> 73.41830 120.63551 0.00000 35.90443 37.95096 DYNA EXTERN> -172.28107 -1183.81739 0.00000 -145.73065 0.00000 DYNA PRESS> 0.00000 -68.33654 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 -994.27604 244.54072 -1238.81677 296.16965 DYNA PROP> 20.18777 -992.20332 251.15269 2.07273 468.65129 DYNA INTERN> 75.12349 116.23707 0.00000 41.89689 28.74311 DYNA EXTERN> -177.91976 -1171.67642 0.00000 -151.22115 0.00000 DYNA PRESS> 0.00000 -312.43419 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 -994.21514 232.72769 -1226.94282 281.86257 DYNA PROP> 20.13377 -992.21139 239.27676 2.00375 -100.43487 DYNA INTERN> 69.41128 116.86292 0.00000 44.14505 35.91966 DYNA EXTERN> -167.83897 -1176.94070 0.00000 -148.50206 0.00000 DYNA PRESS> 0.00000 66.95658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317600 635.20000 -994.21514 232.72769 -1226.94282 281.86257 DYNA PROP> 20.13377 -991.46373 239.27676 2.75140 -100.43487 DYNA INTERN> 69.41128 116.86292 0.00000 44.14505 35.91966 DYNA EXTERN> -167.83897 -1176.94070 0.00000 -148.50206 0.00000 DYNA PRESS> 0.00000 66.95658 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 -994.05195 243.03212 -1237.08407 294.34254 DYNA PROP> 20.29492 -992.16996 249.80169 1.88199 401.65760 DYNA INTERN> 71.21296 119.72581 0.00000 37.72349 35.93726 DYNA EXTERN> -172.06437 -1179.99520 0.00000 -149.62402 0.00000 DYNA PRESS> 0.00000 -267.77173 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 -994.35415 236.53550 -1230.88965 286.47432 DYNA PROP> 19.88516 -992.17353 242.90956 2.18062 274.92254 DYNA INTERN> 71.92354 127.21873 0.00000 41.68032 36.52628 DYNA EXTERN> -185.79374 -1173.91288 0.00000 -148.53190 0.00000 DYNA PRESS> 0.00000 -183.28169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35415 236.53550 -1230.88965 286.47432 DYNA PROP> 19.88516 -992.63833 242.90956 1.71582 274.92254 DYNA INTERN> 71.92354 127.21873 0.00000 41.68032 36.52628 DYNA EXTERN> -185.79374 -1173.91288 0.00000 -148.53190 0.00000 DYNA PRESS> 0.00000 -183.28169 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 -994.70376 245.27311 -1239.97687 297.05666 DYNA PROP> 20.13365 -992.10937 251.54533 2.59439 -155.30229 DYNA INTERN> 73.25871 109.65888 0.00000 40.86691 30.20521 DYNA EXTERN> -169.69418 -1177.91841 0.00000 -146.35398 0.00000 DYNA PRESS> 0.00000 103.53486 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 -994.84900 245.64417 -1240.49317 297.50607 DYNA PROP> 20.17736 -992.07158 251.93944 2.77742 597.84330 DYNA INTERN> 75.95691 109.20463 0.00000 41.73131 34.08572 DYNA EXTERN> -173.19125 -1178.75091 0.00000 -149.52959 0.00000 DYNA PRESS> 0.00000 -398.56220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.77327 247.17808 -1239.95135 299.36382 AVER PROP> 20.48562 -990.57766 253.76799 2.19562 242.81218 AVER INTERN> 76.11657 115.67415 0.00000 41.22991 34.90437 AVER EXTERN> -180.16245 -1180.00664 0.00000 -147.70727 0.00000 AVER PRESS> 0.00000 -161.87478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 636.00000 3.20484 8.70689 8.75671 10.54515 FLUC PROP> 0.63215 3.20748 8.53180 0.37589 289.05781 FLUC INTERN> 6.24806 7.31907 0.00000 4.28406 4.12598 FLUC EXTERN> 7.56783 6.80902 0.00000 1.90095 0.00000 FLUC PRESS> 0.00000 192.70520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.63867685E-03 -7.63867685E-03 E AT STEP 0 : -986.75450 -986.75450 CORR. COEFFICIENT : -0.68748439 -0.68748439 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.84900 245.64417 -1240.49317 297.50607 DYNA PROP> 20.17736 -994.09948 251.93944 0.74952 597.84330 DYNA INTERN> 75.95691 109.20463 0.00000 41.73131 34.08572 DYNA EXTERN> -173.19125 -1178.75091 0.00000 -149.52959 0.00000 DYNA PRESS> 0.00000 -398.56220 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 -994.29499 234.12361 -1228.41860 283.55321 DYNA PROP> 21.44100 -992.17233 241.07672 2.12266 342.79730 DYNA INTERN> 79.43005 102.45336 0.00000 41.41850 42.64532 DYNA EXTERN> -174.63375 -1168.96828 0.00000 -150.76381 0.00000 DYNA PRESS> 0.00000 -228.53153 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 -994.59611 243.18018 -1237.77629 294.52186 DYNA PROP> 21.17461 -992.17826 250.06034 2.41785 -9.29924 DYNA INTERN> 83.20941 101.89604 0.00000 40.92747 34.29071 DYNA EXTERN> -168.04868 -1181.01010 0.00000 -149.04115 0.00000 DYNA PRESS> 0.00000 6.19949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.59611 243.18018 -1237.77629 294.52186 DYNA PROP> 21.17461 -992.33140 250.06034 2.26471 -9.29924 DYNA INTERN> 83.20941 101.89604 0.00000 40.92747 34.29071 DYNA EXTERN> -168.04868 -1181.01010 0.00000 -149.04115 0.00000 DYNA PRESS> 0.00000 6.19949 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 -994.86001 249.87225 -1244.73226 302.62681 DYNA PROP> 20.30220 -992.18655 256.55790 2.67346 81.56886 DYNA INTERN> 67.30964 114.57813 0.00000 44.00998 39.56100 DYNA EXTERN> -189.19027 -1171.44569 0.00000 -149.55505 0.00000 DYNA PRESS> 0.00000 -54.37924 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 -995.07131 261.32939 -1256.40070 316.50284 DYNA PROP> 19.82687 -992.13695 267.83830 2.93436 26.45342 DYNA INTERN> 75.53479 114.17570 0.00000 40.66419 40.25061 DYNA EXTERN> -189.01255 -1191.55392 0.00000 -146.45952 0.00000 DYNA PRESS> 0.00000 -17.63561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.07131 261.32939 -1256.40070 316.50284 DYNA PROP> 19.82687 -991.26423 267.83830 3.80708 26.45342 DYNA INTERN> 75.53479 114.17570 0.00000 40.66419 40.25061 DYNA EXTERN> -189.01255 -1191.55392 0.00000 -146.45952 0.00000 DYNA PRESS> 0.00000 -17.63561 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 -994.68447 244.01596 -1238.70043 295.53410 DYNA PROP> 20.82432 -992.00116 250.82771 2.68330 -20.61908 DYNA INTERN> 73.59894 126.83460 0.00000 36.26712 33.13242 DYNA EXTERN> -173.34315 -1190.10498 0.00000 -145.08539 0.00000 DYNA PRESS> 0.00000 13.74605 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 -994.37939 243.24471 -1237.62410 294.60002 DYNA PROP> 21.82148 -992.35613 250.55925 2.02326 705.98158 DYNA INTERN> 85.42006 107.28638 0.00000 43.23546 45.94284 DYNA EXTERN> -184.09725 -1182.53876 0.00000 -152.87284 0.00000 DYNA PRESS> 0.00000 -470.65438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.37939 243.24471 -1237.62410 294.60002 DYNA PROP> 21.82148 -992.31126 250.55925 2.06813 705.98158 DYNA INTERN> 85.42006 107.28638 0.00000 43.23546 45.94284 DYNA EXTERN> -184.09725 -1182.53876 0.00000 -152.87284 0.00000 DYNA PRESS> 0.00000 -470.65438 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 -994.48880 253.35418 -1247.84298 306.84386 DYNA PROP> 21.52158 -992.09586 260.48984 2.39294 174.30616 DYNA INTERN> 87.59772 106.72916 0.00000 41.00614 32.65443 DYNA EXTERN> -182.19768 -1182.94862 0.00000 -150.68413 0.00000 DYNA PRESS> 0.00000 -116.20411 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 -994.56695 248.01902 -1242.58598 300.38231 DYNA PROP> 21.66953 -992.11062 255.20390 2.45633 351.09312 DYNA INTERN> 78.15629 108.51596 0.00000 40.72810 32.05492 DYNA EXTERN> -172.32670 -1179.93792 0.00000 -149.77663 0.00000 DYNA PRESS> 0.00000 -234.06208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56695 248.01902 -1242.58598 300.38231 DYNA PROP> 21.66953 -993.25791 255.20390 1.30905 351.09312 DYNA INTERN> 78.15629 108.51596 0.00000 40.72810 32.05492 DYNA EXTERN> -172.32670 -1179.93792 0.00000 -149.77663 0.00000 DYNA PRESS> 0.00000 -234.06208 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 -994.65877 240.14824 -1234.80701 290.84980 DYNA PROP> 21.41790 -992.04975 247.43486 2.60902 146.40832 DYNA INTERN> 74.35349 114.18619 0.00000 47.00315 37.10949 DYNA EXTERN> -174.23500 -1183.62049 0.00000 -149.60383 0.00000 DYNA PRESS> 0.00000 -97.60555 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 -995.12796 251.20792 -1246.33588 304.24447 DYNA PROP> 21.26298 -992.17246 258.10065 2.95550 507.26075 DYNA INTERN> 78.63316 115.89265 0.00000 38.74178 37.93862 DYNA EXTERN> -181.85204 -1184.79219 0.00000 -150.89785 0.00000 DYNA PRESS> 0.00000 -338.17383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.52647 245.50935 -1240.03582 297.34277 AVER PROP> 21.38473 -992.16965 252.58044 2.35682 256.02029 AVER INTERN> 80.97830 112.72162 0.00000 40.17988 36.83793 AVER EXTERN> -181.83653 -1179.26984 0.00000 -149.64718 0.00000 AVER PRESS> 0.00000 -170.68020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 638.00000 0.35897 7.77240 8.01219 9.41336 FLUC PROP> 0.68339 0.07691 7.52657 0.38640 299.04527 FLUC INTERN> 6.62903 6.53124 0.00000 3.44928 4.38306 FLUC EXTERN> 6.72845 7.20964 0.00000 1.75420 0.00000 FLUC PRESS> 0.00000 199.36351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.34174148E-05 6.34174148E-05 E AT STEP 0 : -992.20139 -992.20139 CORR. COEFFICIENT : 0.23803065 0.23803065 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.12796 251.20792 -1246.33588 304.24447 DYNA PROP> 21.26298 -994.49889 258.10065 0.62907 507.26075 DYNA INTERN> 78.63316 115.89265 0.00000 38.74178 37.93862 DYNA EXTERN> -181.85204 -1184.79219 0.00000 -150.89785 0.00000 DYNA PRESS> 0.00000 -338.17383 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 -994.59444 253.13237 -1247.72680 306.57522 DYNA PROP> 21.41477 -992.04830 260.24986 2.54614 193.27982 DYNA INTERN> 78.67160 110.45492 0.00000 38.27195 39.60436 DYNA EXTERN> -179.06336 -1191.11031 0.00000 -144.55596 0.00000 DYNA PRESS> 0.00000 -128.85321 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 -994.28487 244.45943 -1238.74429 296.07119 DYNA PROP> 22.01473 -992.19430 251.93504 2.09057 80.29378 DYNA INTERN> 85.97156 110.04787 0.00000 36.66286 34.72508 DYNA EXTERN> -168.04701 -1194.86427 0.00000 -143.24038 0.00000 DYNA PRESS> 0.00000 -53.52918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28487 244.45943 -1238.74429 296.07119 DYNA PROP> 22.01473 -993.22913 251.93504 1.05573 80.29378 DYNA INTERN> 85.97156 110.04787 0.00000 36.66286 34.72508 DYNA EXTERN> -168.04701 -1194.86427 0.00000 -143.24038 0.00000 DYNA PRESS> 0.00000 -53.52918 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 -994.32170 242.39552 -1236.71722 293.57154 DYNA PROP> 22.14651 -992.09879 249.86250 2.22291 283.62050 DYNA INTERN> 82.20100 107.69904 0.00000 39.81677 39.74151 DYNA EXTERN> -178.30384 -1186.32615 0.00000 -141.54554 0.00000 DYNA PRESS> 0.00000 -189.08034 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 -994.80059 246.41156 -1241.21215 298.43547 DYNA PROP> 21.51124 -992.07721 253.33423 2.72338 -19.65819 DYNA INTERN> 75.41690 116.12923 0.00000 30.95812 41.66505 DYNA EXTERN> -174.38925 -1189.24048 0.00000 -141.75171 0.00000 DYNA PRESS> 0.00000 13.10546 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> 319400 638.80000 -994.80059 246.41156 -1241.21215 298.43547 DYNA PROP> 21.51124 -992.25212 253.33423 2.54846 -19.65819 DYNA INTERN> 75.41690 116.12923 0.00000 30.95812 41.66505 DYNA EXTERN> -174.38925 -1189.24048 0.00000 -141.75171 0.00000 DYNA PRESS> 0.00000 13.10546 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 -994.94360 252.24257 -1247.18617 305.49756 DYNA PROP> 20.96056 -992.02225 259.03753 2.92135 476.89075 DYNA INTERN> 83.50989 108.30098 0.00000 37.09386 36.83141 DYNA EXTERN> -189.66742 -1179.46290 0.00000 -143.79199 0.00000 DYNA PRESS> 0.00000 -317.92716 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 -994.92333 253.39863 -1248.32195 306.89769 DYNA PROP> 20.86017 -991.96560 260.06006 2.95772 151.51596 DYNA INTERN> 75.86876 114.14217 0.00000 38.00530 34.71525 DYNA EXTERN> -175.62309 -1192.03161 0.00000 -143.39872 0.00000 DYNA PRESS> 0.00000 -101.01064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98687 OLD TEMPERATURE - 306.8977 NEW TEMPERATURE - 298.8920 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0797656 VELOCITY : -5.96559125E-14 9.31694337E-15 2.56688451E-02 ANGULAR MOMENTUM : 35.531956 168.02010 1.31627423E-09 KINETIC ENERGY : 1.1587119 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.76076 245.56119 -1248.32195 297.40557 DYNA PROP> 20.86017 -1000.54036 252.22130 2.22040 150.78736 DYNA INTERN> 75.86876 114.14217 0.00000 38.00530 34.71525 DYNA EXTERN> -175.62309 -1192.03161 0.00000 -143.39872 0.00000 DYNA PRESS> 0.00000 -100.52491 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 -1002.29554 244.57266 -1246.86820 296.20833 DYNA PROP> 21.81389 -1000.07575 251.84299 2.21979 522.32202 DYNA INTERN> 88.56788 104.30252 0.00000 37.53866 35.01934 DYNA EXTERN> -189.93705 -1178.88684 0.00000 -143.47269 0.00000 DYNA PRESS> 0.00000 -348.21468 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 -1002.74439 254.63527 -1257.37966 308.39542 DYNA PROP> 20.88803 -999.97552 261.50952 2.76887 -115.57786 DYNA INTERN> 77.51902 110.04784 0.00000 28.08189 32.41929 DYNA EXTERN> -179.72302 -1184.91877 0.00000 -140.80591 0.00000 DYNA PRESS> 0.00000 77.05191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74439 254.63527 -1257.37966 308.39542 DYNA PROP> 20.88803 -999.64029 261.50952 3.10410 -115.57786 DYNA INTERN> 77.51902 110.04784 0.00000 28.08189 32.41929 DYNA EXTERN> -179.72302 -1184.91877 0.00000 -140.80591 0.00000 DYNA PRESS> 0.00000 77.05191 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 -1001.83370 234.51645 -1236.35015 284.02899 DYNA PROP> 22.28758 -1000.01888 242.41385 1.81482 871.56814 DYNA INTERN> 86.31865 120.62352 0.00000 40.98710 39.33409 DYNA EXTERN> -196.63964 -1181.79382 0.00000 -145.18004 0.00000 DYNA PRESS> 0.00000 -581.04543 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 -1002.68542 247.57562 -1250.26104 299.84529 DYNA PROP> 21.09909 -1000.00863 254.64825 2.67679 397.99431 DYNA INTERN> 80.00006 121.40434 0.00000 38.54122 28.73929 DYNA EXTERN> -193.42601 -1177.12300 0.00000 -148.39694 0.00000 DYNA PRESS> 0.00000 -265.32954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.67512 245.65313 -1243.32825 297.51691 AVER PROP> 21.64727 -995.26681 252.87673 2.40832 249.49514 AVER INTERN> 81.74680 113.20506 0.00000 38.61350 37.59840 AVER EXTERN> -184.89305 -1185.89711 0.00000 -143.70185 0.00000 AVER PRESS> 0.00000 -166.33009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 640.00000 3.87304 8.45011 8.29969 10.23415 FLUC PROP> 0.56211 3.86607 8.26325 0.36588 271.20105 FLUC INTERN> 5.69840 7.21987 0.00000 4.36626 4.35735 FLUC EXTERN> 6.61606 6.02475 0.00000 2.19425 0.00000 FLUC PRESS> 0.00000 180.80070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13413546E-02 -1.13413546E-02 E AT STEP 0 : -989.59046 -989.59046 CORR. COEFFICIENT : -0.84684487 -0.84684487 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.68542 247.57562 -1250.26104 299.84529 DYNA PROP> 21.09909 -1000.20139 254.64825 2.48403 397.99431 DYNA INTERN> 80.00006 121.40434 0.00000 38.54122 28.73929 DYNA EXTERN> -193.42601 -1177.12300 0.00000 -148.39694 0.00000 DYNA PRESS> 0.00000 -265.32954 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 -1002.62468 242.32472 -1244.94940 293.48579 DYNA PROP> 21.59972 -1000.01357 249.42444 2.61111 382.91213 DYNA INTERN> 85.30738 115.06593 0.00000 39.83468 31.84443 DYNA EXTERN> -182.02001 -1187.82052 0.00000 -147.16130 0.00000 DYNA PRESS> 0.00000 -255.27475 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 -1002.70116 248.29569 -1250.99685 300.71738 DYNA PROP> 21.41818 -999.91922 255.17660 2.78195 397.47791 DYNA INTERN> 77.48408 109.98113 0.00000 34.56272 40.08114 DYNA EXTERN> -187.95408 -1178.85466 0.00000 -146.29717 0.00000 DYNA PRESS> 0.00000 -264.98527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.70116 248.29569 -1250.99685 300.71738 DYNA PROP> 21.41818 -998.41750 255.17660 4.28366 397.47791 DYNA INTERN> 77.48408 109.98113 0.00000 34.56272 40.08114 DYNA EXTERN> -187.95408 -1178.85466 0.00000 -146.29717 0.00000 DYNA PRESS> 0.00000 -264.98527 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 -1002.21860 240.04191 -1242.26050 290.72101 DYNA PROP> 21.89966 -999.95864 247.25757 2.25996 -271.25293 DYNA INTERN> 81.02607 112.22460 0.00000 44.72330 33.65525 DYNA EXTERN> -189.62155 -1184.21472 0.00000 -140.05345 0.00000 DYNA PRESS> 0.00000 180.83528 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 -1002.25727 249.88041 -1252.13767 302.63668 DYNA PROP> 22.13084 -1000.00013 257.37648 2.25714 -316.78652 DYNA INTERN> 82.14959 116.58267 0.00000 36.60874 37.20013 DYNA EXTERN> -193.84646 -1188.07014 0.00000 -142.76220 0.00000 DYNA PRESS> 0.00000 211.19101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.25727 249.88041 -1252.13767 302.63668 DYNA PROP> 22.13084 -1000.94953 257.37648 1.30773 -316.78652 DYNA INTERN> 82.14959 116.58267 0.00000 36.60874 37.20013 DYNA EXTERN> -193.84646 -1188.07014 0.00000 -142.76220 0.00000 DYNA PRESS> 0.00000 211.19101 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 -1002.23999 226.91665 -1229.15665 274.82468 DYNA PROP> 22.05829 -1000.00846 234.39196 2.23153 275.64634 DYNA INTERN> 82.81630 120.31781 0.00000 38.23646 38.15098 DYNA EXTERN> -181.11951 -1183.87105 0.00000 -143.68763 0.00000 DYNA PRESS> 0.00000 -183.76422 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 -1002.19734 231.91312 -1234.11045 280.87603 DYNA PROP> 22.30267 -1000.11568 239.55131 2.08166 735.71854 DYNA INTERN> 87.31865 123.31882 0.00000 44.67763 33.56246 DYNA EXTERN> -185.56713 -1186.50042 0.00000 -150.92046 0.00000 DYNA PRESS> 0.00000 -490.47902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.19734 231.91312 -1234.11045 280.87603 DYNA PROP> 22.30267 -998.57913 239.55131 3.61821 735.71854 DYNA INTERN> 87.31865 123.31882 0.00000 44.67763 33.56246 DYNA EXTERN> -185.56713 -1186.50042 0.00000 -150.92046 0.00000 DYNA PRESS> 0.00000 -490.47902 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 -1002.71449 242.38897 -1245.10346 293.56361 DYNA PROP> 21.67202 -1000.09791 249.62690 2.61659 -6.70087 DYNA INTERN> 75.57034 107.40650 0.00000 49.00047 36.02911 DYNA EXTERN> -179.64454 -1184.48353 0.00000 -148.98182 0.00000 DYNA PRESS> 0.00000 4.46725 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 -1002.08816 240.42059 -1242.50876 291.17966 DYNA PROP> 21.98454 -999.99098 247.87885 2.09719 -223.14437 DYNA INTERN> 81.69653 111.74739 0.00000 41.43024 40.18463 DYNA EXTERN> -186.31192 -1183.72913 0.00000 -147.52649 0.00000 DYNA PRESS> 0.00000 148.76292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.08816 240.42059 -1242.50876 291.17966 DYNA PROP> 21.98454 -999.62413 247.87885 2.46403 -223.14437 DYNA INTERN> 81.69653 111.74739 0.00000 41.43024 40.18463 DYNA EXTERN> -186.31192 -1183.72913 0.00000 -147.52649 0.00000 DYNA PRESS> 0.00000 148.76292 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 -1002.37411 245.41744 -1247.79155 297.23147 DYNA PROP> 21.88833 -999.97389 252.62030 2.40022 334.88247 DYNA INTERN> 86.22605 110.31610 0.00000 46.22238 34.80957 DYNA EXTERN> -196.98626 -1180.46781 0.00000 -147.91160 0.00000 DYNA PRESS> 0.00000 -223.25498 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 -1001.50427 222.52750 -1224.03177 269.50886 DYNA PROP> 23.15117 -1000.20118 230.67471 1.30309 186.57925 DYNA INTERN> 91.76922 126.21787 0.00000 39.28825 34.46608 DYNA EXTERN> -171.27635 -1192.79955 0.00000 -151.69731 0.00000 DYNA PRESS> 0.00000 -124.38617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.43950 242.01453 -1244.45403 293.11011 AVER PROP> 21.72980 -1000.02397 249.26505 2.41553 243.78229 AVER INTERN> 83.13343 112.85036 0.00000 39.65671 35.65116 AVER EXTERN> -185.23659 -1183.55839 0.00000 -146.95070 0.00000 AVER PRESS> 0.00000 -162.52152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 642.00000 0.36272 7.80430 8.04860 9.45200 FLUC PROP> 0.58127 0.06686 7.55760 0.38753 262.50846 FLUC INTERN> 6.19590 7.05318 0.00000 4.40839 4.05273 FLUC EXTERN> 6.54905 5.47179 0.00000 3.00284 0.00000 FLUC PRESS> 0.00000 175.00564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.65796678E-05 -1.65796678E-05 E AT STEP 0 : -1000.0157 -1000.0157 CORR. COEFFICIENT : -7.15817575E-02 -7.15817575E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.50427 222.52750 -1224.03177 269.50886 DYNA PROP> 23.15117 -1000.34813 230.67471 1.15614 186.57925 DYNA INTERN> 91.76922 126.21787 0.00000 39.28825 34.46608 DYNA EXTERN> -171.27635 -1192.79955 0.00000 -151.69731 0.00000 DYNA PRESS> 0.00000 -124.38617 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 -1002.11440 236.67601 -1238.79041 286.64450 DYNA PROP> 22.24962 -999.96809 244.14193 2.14631 348.35260 DYNA INTERN> 86.17049 116.79390 0.00000 43.09506 30.04252 DYNA EXTERN> -175.86899 -1189.84867 0.00000 -149.17473 0.00000 DYNA PRESS> 0.00000 -232.23507 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 -1002.17188 240.47079 -1242.64267 291.24045 DYNA PROP> 21.81892 -1000.21525 247.92346 1.95663 768.16215 DYNA INTERN> 89.33420 111.96734 0.00000 46.71497 35.16041 DYNA EXTERN> -192.95034 -1178.21592 0.00000 -154.65334 0.00000 DYNA PRESS> 0.00000 -512.10810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.17188 240.47079 -1242.64267 291.24045 DYNA PROP> 21.81892 -1001.32114 247.92346 0.85075 768.16215 DYNA INTERN> 89.33420 111.96734 0.00000 46.71497 35.16041 DYNA EXTERN> -192.95034 -1178.21592 0.00000 -154.65334 0.00000 DYNA PRESS> 0.00000 -512.10810 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 -1003.08122 253.42831 -1256.50953 306.93364 DYNA PROP> 20.52794 -1000.05582 259.95399 3.02540 375.82241 DYNA INTERN> 73.31053 122.76460 0.00000 34.53184 33.81112 DYNA EXTERN> -199.95249 -1166.89766 0.00000 -154.07748 0.00000 DYNA PRESS> 0.00000 -250.54827 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 -1003.31848 269.70341 -1273.02189 326.64484 DYNA PROP> 20.34064 -999.90645 275.93251 3.41203 148.76212 DYNA INTERN> 67.69388 100.95077 0.00000 40.00378 30.22467 DYNA EXTERN> -178.06821 -1185.03310 0.00000 -148.79369 0.00000 DYNA PRESS> 0.00000 -99.17475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.31848 269.70341 -1273.02189 326.64484 DYNA PROP> 20.34064 -1002.74306 275.93251 0.57541 148.76212 DYNA INTERN> 67.69388 100.95077 0.00000 40.00378 30.22467 DYNA EXTERN> -178.06821 -1185.03310 0.00000 -148.79369 0.00000 DYNA PRESS> 0.00000 -99.17475 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 -1002.47150 254.69142 -1257.16293 308.46343 DYNA PROP> 21.65859 -999.91977 261.65457 2.55174 -86.53940 DYNA INTERN> 82.57902 101.61175 0.00000 42.44516 32.33839 DYNA EXTERN> -175.20566 -1193.61612 0.00000 -147.31546 0.00000 DYNA PRESS> 0.00000 57.69293 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 -1002.08641 243.77175 -1245.85816 295.23832 DYNA PROP> 21.15320 -999.93151 250.99701 2.15491 142.56468 DYNA INTERN> 73.72538 122.06091 0.00000 34.37656 43.38366 DYNA EXTERN> -189.67884 -1184.30711 0.00000 -145.41872 0.00000 DYNA PRESS> 0.00000 -95.04312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.08641 243.77175 -1245.85816 295.23832 DYNA PROP> 21.15320 -999.85503 250.99701 2.23138 142.56468 DYNA INTERN> 73.72538 122.06091 0.00000 34.37656 43.38366 DYNA EXTERN> -189.67884 -1184.30711 0.00000 -145.41872 0.00000 DYNA PRESS> 0.00000 -95.04312 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 -1002.80449 253.66779 -1256.47228 307.22368 DYNA PROP> 21.20620 -999.90481 260.38015 2.89967 -173.80878 DYNA INTERN> 81.50116 104.38827 0.00000 37.24508 31.98169 DYNA EXTERN> -180.28062 -1183.72718 0.00000 -147.58068 0.00000 DYNA PRESS> 0.00000 115.87252 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 -1002.22342 236.22587 -1238.44930 286.09932 DYNA PROP> 21.76917 -1000.03916 243.37441 2.18426 737.72391 DYNA INTERN> 85.74886 113.27481 0.00000 46.26300 36.92423 DYNA EXTERN> -190.55669 -1181.09659 0.00000 -149.00692 0.00000 DYNA PRESS> 0.00000 -491.81594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.22342 236.22587 -1238.44930 286.09932 DYNA PROP> 21.76917 -1000.30669 243.37441 1.91673 737.72391 DYNA INTERN> 85.74886 113.27481 0.00000 46.26300 36.92423 DYNA EXTERN> -190.55669 -1181.09659 0.00000 -149.00692 0.00000 DYNA PRESS> 0.00000 -491.81594 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 -1002.59044 248.47011 -1251.06055 300.92863 DYNA PROP> 21.08248 -999.98986 255.24714 2.60058 325.73279 DYNA INTERN> 74.73323 119.13645 0.00000 40.30793 37.19798 DYNA EXTERN> -195.11112 -1180.48387 0.00000 -146.84115 0.00000 DYNA PRESS> 0.00000 -217.15519 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 -1002.34235 242.87135 -1245.21369 294.14783 DYNA PROP> 21.52326 -999.93251 250.00615 2.40984 -277.26592 DYNA INTERN> 71.04582 119.51398 0.00000 36.27850 38.50209 DYNA EXTERN> -180.16934 -1184.83796 0.00000 -145.54679 0.00000 DYNA PRESS> 0.00000 184.84395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.38825 242.32222 -1244.71047 293.48276 AVER PROP> 21.58868 -1000.01629 249.43439 2.37196 255.27565 AVER INTERN> 81.64649 111.85769 0.00000 39.69545 36.46466 AVER EXTERN> -183.28346 -1181.82458 0.00000 -149.26673 0.00000 AVER PRESS> 0.00000 -170.18377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 644.00000 0.34746 8.16194 8.37233 9.88514 FLUC PROP> 0.57503 0.07836 7.95777 0.37087 279.81890 FLUC INTERN> 6.03943 7.38394 0.00000 3.85130 4.17102 FLUC EXTERN> 7.16867 6.21477 0.00000 2.60820 0.00000 FLUC PRESS> 0.00000 186.54593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16325901E-04 1.16325901E-04 E AT STEP 0 : -1000.0745 -1000.0745 CORR. COEFFICIENT : 0.42851446 0.42851446 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.34235 242.87135 -1245.21369 294.14783 DYNA PROP> 21.52326 -999.65347 250.00615 2.68888 -277.26592 DYNA INTERN> 71.04582 119.51398 0.00000 36.27850 38.50209 DYNA EXTERN> -180.16934 -1184.83796 0.00000 -145.54679 0.00000 DYNA PRESS> 0.00000 184.84395 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 -1002.00550 229.85910 -1231.86460 278.38835 DYNA PROP> 21.96037 -1000.01416 237.30116 1.99134 239.94020 DYNA INTERN> 77.71102 120.92881 0.00000 41.66217 43.87124 DYNA EXTERN> -193.46102 -1175.52052 0.00000 -147.05630 0.00000 DYNA PRESS> 0.00000 -159.96013 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 -1002.51147 252.09688 -1254.60836 305.32111 DYNA PROP> 21.04181 -999.90323 258.94252 2.60824 180.80218 DYNA INTERN> 67.73575 118.11900 0.00000 34.72576 42.00658 DYNA EXTERN> -187.69644 -1184.24147 0.00000 -145.25755 0.00000 DYNA PRESS> 0.00000 -120.53479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.51147 252.09688 -1254.60836 305.32111 DYNA PROP> 21.04181 -1001.47948 258.94252 1.03199 180.80218 DYNA INTERN> 67.73575 118.11900 0.00000 34.72576 42.00658 DYNA EXTERN> -187.69644 -1184.24147 0.00000 -145.25755 0.00000 DYNA PRESS> 0.00000 -120.53479 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 -1002.09162 228.89577 -1230.98739 277.22163 DYNA PROP> 21.76954 -1000.01607 236.15276 2.07555 267.92152 DYNA INTERN> 92.51631 109.25422 0.00000 34.76328 42.97213 DYNA EXTERN> -177.58700 -1190.80169 0.00000 -142.10464 0.00000 DYNA PRESS> 0.00000 -178.61435 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 -1001.95480 240.33239 -1242.28720 291.07283 DYNA PROP> 21.23978 -999.92467 247.74477 2.03013 11.76241 DYNA INTERN> 75.85114 124.80023 0.00000 35.75727 31.83287 DYNA EXTERN> -178.47478 -1190.77094 0.00000 -141.28299 0.00000 DYNA PRESS> 0.00000 -7.84160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.95480 240.33239 -1242.28720 291.07283 DYNA PROP> 21.23978 -998.74769 247.74477 3.20712 11.76241 DYNA INTERN> 75.85114 124.80023 0.00000 35.75727 31.83287 DYNA EXTERN> -178.47478 -1190.77094 0.00000 -141.28299 0.00000 DYNA PRESS> 0.00000 -7.84160 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 -1002.42904 246.04377 -1248.47282 297.99003 DYNA PROP> 20.75056 -999.99608 253.06329 2.43296 615.74554 DYNA INTERN> 77.48601 114.94622 0.00000 39.52971 36.79270 DYNA EXTERN> -185.97045 -1186.17488 0.00000 -145.08213 0.00000 DYNA PRESS> 0.00000 -410.49703 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 -1002.29428 240.98889 -1243.28317 291.86794 DYNA PROP> 21.44250 -1000.01551 248.15705 2.27877 -103.89874 DYNA INTERN> 80.95373 118.06948 0.00000 38.08283 36.59081 DYNA EXTERN> -195.78716 -1174.57672 0.00000 -146.61614 0.00000 DYNA PRESS> 0.00000 69.26583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.29428 240.98889 -1243.28317 291.86794 DYNA PROP> 21.44250 -999.99016 248.15705 2.30412 -103.89874 DYNA INTERN> 80.95373 118.06948 0.00000 38.08283 36.59081 DYNA EXTERN> -195.78716 -1174.57672 0.00000 -146.61614 0.00000 DYNA PRESS> 0.00000 69.26583 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 -1002.14422 235.20789 -1237.35211 284.86641 DYNA PROP> 22.34230 -1000.01348 242.91211 2.13074 18.51398 DYNA INTERN> 85.95070 115.92304 0.00000 35.01324 39.08985 DYNA EXTERN> -187.74999 -1181.98272 0.00000 -143.59623 0.00000 DYNA PRESS> 0.00000 -12.34265 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 -1002.75488 244.24046 -1246.99534 295.80599 DYNA PROP> 20.86319 -999.99183 251.13017 2.76305 553.31468 DYNA INTERN> 83.95083 113.70178 0.00000 39.66209 34.92458 DYNA EXTERN> -191.20046 -1182.89683 0.00000 -145.13734 0.00000 DYNA PRESS> 0.00000 -368.87645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75488 244.24046 -1246.99534 295.80599 DYNA PROP> 20.86319 -1000.02441 251.13017 2.73047 553.31468 DYNA INTERN> 83.95083 113.70178 0.00000 39.66209 34.92458 DYNA EXTERN> -191.20046 -1182.89683 0.00000 -145.13734 0.00000 DYNA PRESS> 0.00000 -368.87645 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 -1002.72760 240.21821 -1242.94581 290.93454 DYNA PROP> 20.89389 -1000.03490 247.21370 2.69270 389.59333 DYNA INTERN> 85.31709 105.66718 0.00000 38.82633 38.23628 DYNA EXTERN> -170.76478 -1194.54876 0.00000 -145.67915 0.00000 DYNA PRESS> 0.00000 -259.72889 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 -1001.92889 247.68868 -1249.61757 299.98222 DYNA PROP> 22.56244 -1000.03785 255.51212 1.89104 -188.68450 DYNA INTERN> 86.44948 122.02538 0.00000 35.87328 28.72171 DYNA EXTERN> -191.00496 -1190.46764 0.00000 -141.21482 0.00000 DYNA PRESS> 0.00000 125.78967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.36579 241.53192 -1243.89770 292.52560 AVER PROP> 21.47456 -999.98109 248.68753 2.38470 248.38280 AVER INTERN> 82.23331 112.42108 0.00000 39.55590 36.68063 AVER EXTERN> -185.48765 -1184.81824 0.00000 -144.48273 0.00000 AVER PRESS> 0.00000 -165.58853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 646.00000 0.33663 7.73917 7.95346 9.37311 FLUC PROP> 0.57157 0.05702 7.53375 0.36110 275.59354 FLUC INTERN> 6.07490 6.91544 0.00000 4.64150 4.39764 FLUC EXTERN> 6.54487 6.49086 0.00000 2.00561 0.00000 FLUC PRESS> 0.00000 183.72903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.48455163E-05 -8.48455163E-05 E AT STEP 0 : -999.93863 -999.93863 CORR. COEFFICIENT : -0.42953482 -0.42953482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.92889 247.68868 -1249.61757 299.98222 DYNA PROP> 22.56244 -999.43723 255.51212 2.49165 -188.68450 DYNA INTERN> 86.44948 122.02538 0.00000 35.87328 28.72171 DYNA EXTERN> -191.00496 -1190.46764 0.00000 -141.21482 0.00000 DYNA PRESS> 0.00000 125.78967 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 -1002.09370 225.54330 -1227.63700 273.16138 DYNA PROP> 21.82350 -999.92676 233.06600 2.16694 170.73291 DYNA INTERN> 85.02530 113.95982 0.00000 44.77402 48.40602 DYNA EXTERN> -186.37158 -1190.61277 0.00000 -142.81782 0.00000 DYNA PRESS> 0.00000 -113.82194 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 -1002.22567 231.36716 -1233.59284 280.21481 DYNA PROP> 21.50920 -999.97524 238.83421 2.25043 393.94648 DYNA INTERN> 83.85385 119.31664 0.00000 31.61530 37.51624 DYNA EXTERN> -175.12990 -1186.03850 0.00000 -144.72646 0.00000 DYNA PRESS> 0.00000 -262.63099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.22567 231.36716 -1233.59284 280.21481 DYNA PROP> 21.50920 -1000.92112 238.83421 1.30455 393.94648 DYNA INTERN> 83.85385 119.31664 0.00000 31.61530 37.51624 DYNA EXTERN> -175.12990 -1186.03850 0.00000 -144.72646 0.00000 DYNA PRESS> 0.00000 -262.63099 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 -1002.20007 250.67482 -1252.87489 303.59882 DYNA PROP> 21.14792 -999.92297 257.76838 2.27710 548.24998 DYNA INTERN> 90.75616 108.16532 0.00000 41.33296 33.32690 DYNA EXTERN> -193.35759 -1187.69377 0.00000 -145.40487 0.00000 DYNA PRESS> 0.00000 -365.49999 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 -1002.90011 241.07188 -1243.97200 291.96845 DYNA PROP> 21.14856 -1000.06338 247.81019 2.83673 282.15586 DYNA INTERN> 84.43554 108.53254 0.00000 40.92673 38.40351 DYNA EXTERN> -181.33700 -1184.84562 0.00000 -150.08770 0.00000 DYNA PRESS> 0.00000 -188.10391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90011 241.07188 -1243.97200 291.96845 DYNA PROP> 21.14856 -1001.06807 247.81019 1.83204 282.15586 DYNA INTERN> 84.43554 108.53254 0.00000 40.92673 38.40351 DYNA EXTERN> -181.33700 -1184.84562 0.00000 -150.08770 0.00000 DYNA PRESS> 0.00000 -188.10391 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 -1002.73819 247.56580 -1250.30400 299.83340 DYNA PROP> 20.93977 -999.98297 254.09723 2.75523 36.92975 DYNA INTERN> 72.42935 107.00320 0.00000 42.44723 34.89107 DYNA EXTERN> -174.40063 -1183.50522 0.00000 -149.16899 0.00000 DYNA PRESS> 0.00000 -24.61983 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 -1002.56782 250.52773 -1253.09555 303.42067 DYNA PROP> 21.03495 -999.98767 257.27454 2.58016 295.51160 DYNA INTERN> 82.12700 105.07523 0.00000 36.31077 32.34759 DYNA EXTERN> -180.74448 -1177.65108 0.00000 -150.56057 0.00000 DYNA PRESS> 0.00000 -197.00774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.56782 250.52773 -1253.09555 303.42067 DYNA PROP> 21.03495 -999.35008 257.27454 3.21774 295.51160 DYNA INTERN> 82.12700 105.07523 0.00000 36.31077 32.34759 DYNA EXTERN> -180.74448 -1177.65108 0.00000 -150.56057 0.00000 DYNA PRESS> 0.00000 -197.00774 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 -1002.17394 251.35942 -1253.53336 304.42795 DYNA PROP> 20.93320 -999.95244 258.29656 2.22150 296.01980 DYNA INTERN> 81.72085 109.70465 0.00000 39.35533 33.36333 DYNA EXTERN> -188.08646 -1182.06725 0.00000 -147.52381 0.00000 DYNA PRESS> 0.00000 -197.34653 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 -1002.30074 251.50451 -1253.80524 304.60367 DYNA PROP> 20.90770 -999.91435 258.43981 2.38639 263.99776 DYNA INTERN> 82.28576 107.50636 0.00000 45.09430 29.45998 DYNA EXTERN> -183.40538 -1189.66168 0.00000 -145.08458 0.00000 DYNA PRESS> 0.00000 -175.99851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.30074 251.50451 -1253.80524 304.60367 DYNA PROP> 20.90770 -999.63152 258.43981 2.66921 263.99776 DYNA INTERN> 82.28576 107.50636 0.00000 45.09430 29.45998 DYNA EXTERN> -183.40538 -1189.66168 0.00000 -145.08458 0.00000 DYNA PRESS> 0.00000 -175.99851 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 -1002.01320 246.16173 -1248.17493 298.13290 DYNA PROP> 20.86361 -999.82213 253.01622 2.19107 96.11899 DYNA INTERN> 77.96652 122.19326 0.00000 36.23616 32.49076 DYNA EXTERN> -178.91477 -1196.88737 0.00000 -141.25949 0.00000 DYNA PRESS> 0.00000 -64.07933 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 -1002.68989 254.05975 -1256.74964 307.69839 DYNA PROP> 19.96344 -999.91865 260.25817 2.77125 436.65409 DYNA INTERN> 78.97161 105.74631 0.00000 33.28882 34.85330 DYNA EXTERN> -179.44401 -1180.73270 0.00000 -149.43296 0.00000 DYNA PRESS> 0.00000 -291.10273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.30596 242.39090 -1244.69686 293.56594 AVER PROP> 21.08537 -999.96249 249.41962 2.34346 251.06792 AVER INTERN> 81.07800 113.62417 0.00000 40.17486 36.47854 AVER EXTERN> -184.08175 -1185.82409 0.00000 -146.14658 0.00000 AVER PRESS> 0.00000 -167.37861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 648.00000 0.40395 8.77555 9.02746 10.62830 FLUC PROP> 0.68495 0.07310 8.48963 0.42841 280.30520 FLUC INTERN> 6.39744 6.84072 0.00000 4.62144 4.59699 FLUC EXTERN> 7.23828 6.50323 0.00000 3.02194 0.00000 FLUC PRESS> 0.00000 186.87013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.69604096E-05 9.69604096E-05 E AT STEP 0 : -1000.0110 -1000.0110 CORR. COEFFICIENT : 0.38288537 0.38288537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.68989 254.05975 -1256.74964 307.69839 DYNA PROP> 19.96344 -1001.46116 260.25817 1.22873 436.65409 DYNA INTERN> 78.97161 105.74631 0.00000 33.28882 34.85330 DYNA EXTERN> -179.44401 -1180.73270 0.00000 -149.43296 0.00000 DYNA PRESS> 0.00000 -291.10273 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 -1002.01696 240.13312 -1242.15007 290.83148 DYNA PROP> 21.09388 -1000.15323 247.05307 1.86373 489.56162 DYNA INTERN> 72.98344 112.58535 0.00000 41.82813 36.28723 DYNA EXTERN> -174.55091 -1178.59246 0.00000 -152.69085 0.00000 DYNA PRESS> 0.00000 -326.37441 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 -1002.02591 238.78530 -1240.81122 289.19911 DYNA PROP> 21.36591 -1000.15725 245.67518 1.86866 406.11278 DYNA INTERN> 79.24895 116.61649 0.00000 49.85197 32.60130 DYNA EXTERN> -186.83452 -1178.73241 0.00000 -153.56300 0.00000 DYNA PRESS> 0.00000 -270.74185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.02591 238.78530 -1240.81122 289.19911 DYNA PROP> 21.36591 -998.79162 245.67518 3.23430 406.11278 DYNA INTERN> 79.24895 116.61649 0.00000 49.85197 32.60130 DYNA EXTERN> -186.83452 -1178.73241 0.00000 -153.56300 0.00000 DYNA PRESS> 0.00000 -270.74185 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 -1001.92417 234.24958 -1236.17375 283.70578 DYNA PROP> 21.48750 -1000.10427 241.23790 1.81990 206.33143 DYNA INTERN> 93.32074 109.61267 0.00000 38.67304 31.41041 DYNA EXTERN> -177.57943 -1180.20627 0.00000 -151.40492 0.00000 DYNA PRESS> 0.00000 -137.55429 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 -1001.81580 244.15472 -1245.97052 295.70215 DYNA PROP> 21.36116 -1000.11498 251.17506 1.70083 -3.96546 DYNA INTERN> 81.05451 109.77532 0.00000 36.81384 35.44194 DYNA EXTERN> -184.09531 -1173.66185 0.00000 -151.29898 0.00000 DYNA PRESS> 0.00000 2.64364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.81580 244.15472 -1245.97052 295.70215 DYNA PROP> 21.36116 -1001.05645 251.17506 0.75936 -3.96546 DYNA INTERN> 81.05451 109.77532 0.00000 36.81384 35.44194 DYNA EXTERN> -184.09531 -1173.66185 0.00000 -151.29898 0.00000 DYNA PRESS> 0.00000 2.64364 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 -1001.94469 238.77642 -1240.72111 289.18836 DYNA PROP> 21.03856 -1000.07131 245.79619 1.87338 245.00904 DYNA INTERN> 66.81314 128.93709 0.00000 44.48561 34.65940 DYNA EXTERN> -185.85038 -1178.46198 0.00000 -151.30399 0.00000 DYNA PRESS> 0.00000 -163.33936 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 -1002.09176 250.22364 -1252.31540 303.05238 DYNA PROP> 20.27860 -999.98608 256.80521 2.10569 404.31491 DYNA INTERN> 70.02042 128.49110 0.00000 40.58739 30.87043 DYNA EXTERN> -177.81571 -1195.36936 0.00000 -149.09965 0.00000 DYNA PRESS> 0.00000 -269.54327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.09176 250.22364 -1252.31540 303.05238 DYNA PROP> 20.27860 -1001.29299 256.80521 0.79877 404.31491 DYNA INTERN> 70.02042 128.49110 0.00000 40.58739 30.87043 DYNA EXTERN> -177.81571 -1195.36936 0.00000 -149.09965 0.00000 DYNA PRESS> 0.00000 -269.54327 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 -1001.69552 236.45119 -1238.14672 286.37221 DYNA PROP> 20.91586 -999.95250 243.41545 1.74302 103.15237 DYNA INTERN> 79.78125 110.93638 0.00000 51.50761 33.48555 DYNA EXTERN> -173.34352 -1195.86956 0.00000 -144.64443 0.00000 DYNA PRESS> 0.00000 -68.76824 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 -1002.20380 250.21871 -1252.42251 303.04641 DYNA PROP> 20.13466 -999.89562 256.75366 2.30817 245.64226 DYNA INTERN> 76.30602 108.20418 0.00000 51.63511 33.90475 DYNA EXTERN> -188.18312 -1184.26007 0.00000 -150.02938 0.00000 DYNA PRESS> 0.00000 -163.76151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.20380 250.21871 -1252.42251 303.04641 DYNA PROP> 20.13466 -997.61804 256.75366 4.58576 245.64226 DYNA INTERN> 76.30602 108.20418 0.00000 51.63511 33.90475 DYNA EXTERN> -188.18312 -1184.26007 0.00000 -150.02938 0.00000 DYNA PRESS> 0.00000 -163.76151 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 -1002.60066 243.42196 -1246.02261 294.81468 DYNA PROP> 19.87254 -999.94316 249.58705 2.65750 -398.28351 DYNA INTERN> 69.61136 119.51789 0.00000 39.14758 32.44197 DYNA EXTERN> -175.19742 -1179.88823 0.00000 -151.65576 0.00000 DYNA PRESS> 0.00000 265.52234 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 -1001.78686 230.90502 -1232.69188 279.65509 DYNA PROP> 21.20119 -1000.00379 237.88036 1.78307 316.41144 DYNA INTERN> 79.41516 123.00899 0.00000 39.61264 35.97772 DYNA EXTERN> -179.56564 -1178.43282 0.00000 -152.70793 0.00000 DYNA PRESS> 0.00000 -210.94096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.20589 243.51276 -1245.71865 294.92466 AVER PROP> 20.40050 -1000.01619 250.08232 2.18970 243.07870 AVER INTERN> 76.74574 114.14518 0.00000 42.99680 34.38492 AVER EXTERN> -182.48030 -1180.83224 0.00000 -150.67875 0.00000 AVER PRESS> 0.00000 -162.05247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 650.00000 0.38652 8.25214 8.50573 9.99438 FLUC PROP> 0.64029 0.08881 8.01127 0.41287 274.49610 FLUC INTERN> 6.13747 6.62668 0.00000 5.25923 3.85712 FLUC EXTERN> 6.81832 7.52297 0.00000 2.27785 0.00000 FLUC PRESS> 0.00000 182.99740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61414468E-04 1.61414468E-04 E AT STEP 0 : -1000.0970 -1000.0970 CORR. COEFFICIENT : 0.52465178 0.52465178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.78686 230.90502 -1232.69188 279.65509 DYNA PROP> 21.20119 -999.08644 237.88036 2.70042 316.41144 DYNA INTERN> 79.41516 123.00899 0.00000 39.61264 35.97772 DYNA EXTERN> -179.56564 -1178.43282 0.00000 -152.70793 0.00000 DYNA PRESS> 0.00000 -210.94096 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 -1001.85459 231.75645 -1233.61104 280.68628 DYNA PROP> 21.08430 -999.98020 238.51707 1.87439 62.02537 DYNA INTERN> 76.39629 117.37939 0.00000 40.14684 33.90220 DYNA EXTERN> -169.97973 -1177.82644 0.00000 -153.62958 0.00000 DYNA PRESS> 0.00000 -41.35025 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 -1002.44008 234.15371 -1236.59379 283.58966 DYNA PROP> 20.30335 -999.99088 240.51271 2.44921 782.80825 DYNA INTERN> 78.31110 121.43809 0.00000 43.28707 39.80194 DYNA EXTERN> -194.45728 -1170.65048 0.00000 -154.32423 0.00000 DYNA PRESS> 0.00000 -521.87216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.44008 234.15371 -1236.59379 283.58966 DYNA PROP> 20.30335 -1001.88885 240.51271 0.55123 782.80825 DYNA INTERN> 78.31110 121.43809 0.00000 43.28707 39.80194 DYNA EXTERN> -194.45728 -1170.65048 0.00000 -154.32423 0.00000 DYNA PRESS> 0.00000 -521.87216 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 -1001.89464 248.73004 -1250.62467 301.24344 DYNA PROP> 20.67170 -999.83739 255.49316 2.05725 -294.87634 DYNA INTERN> 70.05859 119.97357 0.00000 44.20429 34.21146 DYNA EXTERN> -179.00192 -1190.84535 0.00000 -149.22531 0.00000 DYNA PRESS> 0.00000 196.58422 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 -1002.24294 244.77579 -1247.01873 296.45435 DYNA PROP> 20.35186 -999.94100 251.40168 2.30194 16.69970 DYNA INTERN> 77.55619 114.42387 0.00000 38.75631 35.10344 DYNA EXTERN> -186.62532 -1178.72895 0.00000 -147.50428 0.00000 DYNA PRESS> 0.00000 -11.13313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.24294 244.77579 -1247.01873 296.45435 DYNA PROP> 20.35186 -1001.81236 251.40168 0.43058 16.69970 DYNA INTERN> 77.55619 114.42387 0.00000 38.75631 35.10344 DYNA EXTERN> -186.62532 -1178.72895 0.00000 -147.50428 0.00000 DYNA PRESS> 0.00000 -11.13313 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 -1001.55311 230.31541 -1231.86851 278.94100 DYNA PROP> 21.43850 -999.99229 237.57593 1.56082 297.31915 DYNA INTERN> 81.18476 129.66627 0.00000 39.41548 34.13226 DYNA EXTERN> -193.03154 -1175.31686 0.00000 -147.91888 0.00000 DYNA PRESS> 0.00000 -198.21277 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 -1001.96029 240.20319 -1242.16348 290.91635 DYNA PROP> 20.80731 -999.98052 247.03473 1.97977 380.12985 DYNA INTERN> 89.17295 111.67383 0.00000 45.62927 32.39389 DYNA EXTERN> -187.84280 -1186.73324 0.00000 -146.45739 0.00000 DYNA PRESS> 0.00000 -253.41990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96029 240.20319 -1242.16348 290.91635 DYNA PROP> 20.80731 -999.62728 247.03473 2.33301 380.12985 DYNA INTERN> 89.17295 111.67383 0.00000 45.62927 32.39389 DYNA EXTERN> -187.84280 -1186.73324 0.00000 -146.45739 0.00000 DYNA PRESS> 0.00000 -253.41990 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 -1001.86080 242.91729 -1244.77809 294.20347 DYNA PROP> 21.52392 -1000.11857 250.15194 1.74223 618.58713 DYNA INTERN> 89.13557 111.05755 0.00000 40.78495 35.66088 DYNA EXTERN> -179.91168 -1191.54904 0.00000 -149.95632 0.00000 DYNA PRESS> 0.00000 -412.39142 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 -1002.63626 241.35688 -1243.99315 292.31362 DYNA PROP> 20.26155 -1000.04600 247.98420 2.59026 -68.75856 DYNA INTERN> 66.33736 123.97478 0.00000 45.73695 39.53676 DYNA EXTERN> -186.56980 -1184.89788 0.00000 -148.11132 0.00000 DYNA PRESS> 0.00000 45.83904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.63626 241.35688 -1243.99315 292.31362 DYNA PROP> 20.26155 -1000.79479 247.98420 1.84148 -68.75856 DYNA INTERN> 66.33736 123.97478 0.00000 45.73695 39.53676 DYNA EXTERN> -186.56980 -1184.89788 0.00000 -148.11132 0.00000 DYNA PRESS> 0.00000 45.83904 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 -1001.89398 230.55357 -1232.44755 279.22945 DYNA PROP> 21.89851 -999.99767 237.92134 1.89630 480.17269 DYNA INTERN> 83.17444 109.01242 0.00000 44.19089 34.15580 DYNA EXTERN> -191.74634 -1160.78710 0.00000 -150.44767 0.00000 DYNA PRESS> 0.00000 -320.11512 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 -1002.74163 245.59601 -1248.33763 297.44773 DYNA PROP> 20.19927 -999.95559 251.95645 2.78604 428.07782 DYNA INTERN> 73.77324 102.88676 0.00000 46.43421 35.67033 DYNA EXTERN> -180.76234 -1172.25152 0.00000 -154.08832 0.00000 DYNA PRESS> 0.00000 -285.38521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.21620 243.52242 -1245.73861 294.93635 AVER PROP> 20.63179 -999.98157 250.22642 2.23462 261.22048 AVER INTERN> 76.32039 116.29382 0.00000 41.74307 35.09708 AVER EXTERN> -183.53724 -1181.31297 0.00000 -150.34277 0.00000 AVER PRESS> 0.00000 -174.14699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 652.00000 0.35961 8.49489 8.70725 10.28838 FLUC PROP> 0.62706 0.07149 8.29537 0.38420 295.86912 FLUC INTERN> 5.77861 7.20065 0.00000 3.75493 4.10927 FLUC EXTERN> 7.09522 8.45480 0.00000 2.90524 0.00000 FLUC PRESS> 0.00000 197.24608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.50013073E-05 -6.50013073E-05 E AT STEP 0 : -999.94904 -999.94904 CORR. COEFFICIENT : -0.26246773 -0.26246773 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74163 245.59601 -1248.33763 297.44773 DYNA PROP> 20.19927 -1001.95027 251.95645 0.79136 428.07782 DYNA INTERN> 73.77324 102.88676 0.00000 46.43421 35.67033 DYNA EXTERN> -180.76234 -1172.25152 0.00000 -154.08832 0.00000 DYNA PRESS> 0.00000 -285.38521 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 -1001.97505 247.00077 -1248.97581 299.14908 DYNA PROP> 21.50084 -999.93071 254.21445 2.04434 104.20193 DYNA INTERN> 85.08747 99.48701 0.00000 44.70740 36.98738 DYNA EXTERN> -183.19829 -1181.74666 0.00000 -150.30013 0.00000 DYNA PRESS> 0.00000 -69.46796 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 -1002.33922 253.90054 -1256.23976 307.50557 DYNA PROP> 21.56509 -999.88589 260.57315 2.45333 233.95949 DYNA INTERN> 88.91216 103.92207 0.00000 32.88177 39.12051 DYNA EXTERN> -179.82459 -1194.05290 0.00000 -147.19877 0.00000 DYNA PRESS> 0.00000 -155.97299 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> 326200 652.40000 -1002.33922 253.90054 -1256.23976 307.50557 DYNA PROP> 21.56509 -1002.24835 260.57315 0.09086 233.95949 DYNA INTERN> 88.91216 103.92207 0.00000 32.88177 39.12051 DYNA EXTERN> -179.82459 -1194.05290 0.00000 -147.19877 0.00000 DYNA PRESS> 0.00000 -155.97299 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 -1001.45088 229.30628 -1230.75715 277.71881 DYNA PROP> 22.43313 -999.98644 236.98189 1.46444 120.67493 DYNA INTERN> 89.99372 113.54477 0.00000 39.21679 36.08511 DYNA EXTERN> -182.50179 -1177.01614 0.00000 -150.07961 0.00000 DYNA PRESS> 0.00000 -80.44995 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 -1001.56457 230.81272 -1232.37730 279.54331 DYNA PROP> 22.56145 -999.96731 238.43957 1.59726 350.14936 DYNA INTERN> 92.11831 120.60643 0.00000 43.66151 34.88007 DYNA EXTERN> -193.07116 -1179.34002 0.00000 -151.23245 0.00000 DYNA PRESS> 0.00000 -233.43291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.56457 230.81272 -1232.37730 279.54331 DYNA PROP> 22.56145 -997.21934 238.43957 4.34524 350.14936 DYNA INTERN> 92.11831 120.60643 0.00000 43.66151 34.88007 DYNA EXTERN> -193.07116 -1179.34002 0.00000 -151.23245 0.00000 DYNA PRESS> 0.00000 -233.43291 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 -1001.98443 226.89325 -1228.87768 274.79633 DYNA PROP> 22.09352 -1000.01146 234.23638 1.97297 73.83238 DYNA INTERN> 86.52418 112.18669 0.00000 39.75299 37.81619 DYNA EXTERN> -182.35611 -1176.01062 0.00000 -146.79102 0.00000 DYNA PRESS> 0.00000 -49.22159 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 -1002.12640 238.80831 -1240.93470 289.22697 DYNA PROP> 21.79662 -1000.03971 246.04252 2.08669 269.31766 DYNA INTERN> 83.29980 106.78896 0.00000 50.65210 41.12648 DYNA EXTERN> -179.81667 -1197.59177 0.00000 -145.39361 0.00000 DYNA PRESS> 0.00000 -179.54511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.12640 238.80831 -1240.93470 289.22697 DYNA PROP> 21.79662 -1000.38838 246.04252 1.73802 269.31766 DYNA INTERN> 83.29980 106.78896 0.00000 50.65210 41.12648 DYNA EXTERN> -179.81667 -1197.59177 0.00000 -145.39361 0.00000 DYNA PRESS> 0.00000 -179.54511 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 -1002.25118 244.34772 -1246.59890 295.93590 DYNA PROP> 21.34348 -999.90069 251.44006 2.35049 373.39151 DYNA INTERN> 82.31856 116.17324 0.00000 38.97771 30.69914 DYNA EXTERN> -190.59779 -1176.65634 0.00000 -147.51341 0.00000 DYNA PRESS> 0.00000 -248.92767 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 -1002.30057 240.77277 -1243.07334 291.60618 DYNA PROP> 20.72266 -999.94571 247.75174 2.35486 61.04895 DYNA INTERN> 75.02053 114.31764 0.00000 49.56811 35.44240 DYNA EXTERN> -185.65754 -1180.41518 0.00000 -151.34931 0.00000 DYNA PRESS> 0.00000 -40.69930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.30057 240.77277 -1243.07334 291.60618 DYNA PROP> 20.72266 -999.73226 247.75174 2.56831 61.04895 DYNA INTERN> 75.02053 114.31764 0.00000 49.56811 35.44240 DYNA EXTERN> -185.65754 -1180.41518 0.00000 -151.34931 0.00000 DYNA PRESS> 0.00000 -40.69930 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 -1002.13134 248.66939 -1250.80073 301.16999 DYNA PROP> 21.51338 -999.95188 256.00005 2.17946 659.50323 DYNA INTERN> 86.43942 96.34623 0.00000 39.35487 37.58890 DYNA EXTERN> -183.47873 -1174.87208 0.00000 -152.17934 0.00000 DYNA PRESS> 0.00000 -439.66882 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 -1002.16774 230.81620 -1232.98395 279.54752 DYNA PROP> 21.63582 -999.86321 238.14698 2.30453 186.57740 DYNA INTERN> 85.32863 108.50518 0.00000 49.01096 40.16042 DYNA EXTERN> -180.70374 -1188.14956 0.00000 -147.13582 0.00000 DYNA PRESS> 0.00000 -124.38493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.27890 243.45461 -1245.73351 294.85423 AVER PROP> 21.11710 -999.95451 250.42574 2.32439 252.43308 AVER INTERN> 79.08707 110.18122 0.00000 42.46776 37.50567 AVER EXTERN> -182.04547 -1183.57103 0.00000 -149.35872 0.00000 AVER PRESS> 0.00000 -168.28872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 654.00000 0.36073 8.61535 8.84977 10.43428 FLUC PROP> 0.60807 0.06557 8.38223 0.38527 258.01660 FLUC INTERN> 5.99038 7.38157 0.00000 4.78235 4.25767 FLUC EXTERN> 6.68163 6.41184 0.00000 2.28953 0.00000 FLUC PRESS> 0.00000 172.01107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.36571586E-05 -6.36571586E-05 E AT STEP 0 : -999.92265 -999.92265 CORR. COEFFICIENT : -0.28023643 -0.28023643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.16774 230.81620 -1232.98395 279.54752 DYNA PROP> 21.63582 -997.47887 238.14698 4.68887 186.57740 DYNA INTERN> 85.32863 108.50518 0.00000 49.01096 40.16042 DYNA EXTERN> -180.70374 -1188.14956 0.00000 -147.13582 0.00000 DYNA PRESS> 0.00000 -124.38493 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 -1002.59515 253.98705 -1256.58220 307.61034 DYNA PROP> 20.91222 -999.83863 260.68971 2.75652 40.27347 DYNA INTERN> 76.13754 103.88843 0.00000 42.56867 37.10693 DYNA EXTERN> -186.42156 -1180.04586 0.00000 -149.81636 0.00000 DYNA PRESS> 0.00000 -26.84898 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 -1002.82904 255.55315 -1258.38220 309.50709 DYNA PROP> 20.84802 -999.81984 262.19869 3.00920 173.80078 DYNA INTERN> 74.21691 114.37243 0.00000 43.14817 29.71730 DYNA EXTERN> -184.24823 -1185.56172 0.00000 -150.02707 0.00000 DYNA PRESS> 0.00000 -115.86718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.82904 255.55315 -1258.38220 309.50709 DYNA PROP> 20.84802 -1001.18118 262.19869 1.64786 173.80078 DYNA INTERN> 74.21691 114.37243 0.00000 43.14817 29.71730 DYNA EXTERN> -184.24823 -1185.56172 0.00000 -150.02707 0.00000 DYNA PRESS> 0.00000 -115.86718 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 -1001.95063 242.96844 -1244.91908 294.26542 DYNA PROP> 21.88273 -999.81801 250.24919 2.13262 575.48200 DYNA INTERN> 87.92647 102.23273 0.00000 35.07185 40.71573 DYNA EXTERN> -186.05584 -1178.18893 0.00000 -146.62109 0.00000 DYNA PRESS> 0.00000 -383.65467 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 -1002.75694 258.59563 -1261.35257 313.19192 DYNA PROP> 20.65572 -999.75448 265.03737 3.00246 239.60680 DYNA INTERN> 80.25564 102.39726 0.00000 39.44523 33.66093 DYNA EXTERN> -179.58846 -1192.09653 0.00000 -145.42663 0.00000 DYNA PRESS> 0.00000 -159.73787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75694 258.59563 -1261.35257 313.19192 DYNA PROP> 20.65572 -1001.88031 265.03737 0.87663 239.60680 DYNA INTERN> 80.25564 102.39726 0.00000 39.44523 33.66093 DYNA EXTERN> -179.58846 -1192.09653 0.00000 -145.42663 0.00000 DYNA PRESS> 0.00000 -159.73787 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 -1001.52898 218.35909 -1219.88807 264.46039 DYNA PROP> 22.17186 -999.89877 226.02349 1.63021 -81.73481 DYNA INTERN> 83.24881 127.31600 0.00000 51.36903 42.22604 DYNA EXTERN> -187.92300 -1184.97782 0.00000 -151.14714 0.00000 DYNA PRESS> 0.00000 54.48987 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 -1002.70465 247.87524 -1250.57989 300.20817 DYNA PROP> 20.60227 -999.89476 254.70225 2.80988 496.76174 DYNA INTERN> 70.30087 117.87958 0.00000 43.38341 31.36848 DYNA EXTERN> -185.74230 -1173.78114 0.00000 -153.98879 0.00000 DYNA PRESS> 0.00000 -331.17450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03965 OLD TEMPERATURE - 300.2082 NEW TEMPERATURE - 324.4878 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0855641 VELOCITY : 2.12337129E-15 2.56737647E-14 -7.87048600E-03 ANGULAR MOMENTUM : 128.92389 330.13459 2.41190494E-09 KINETIC ENERGY : 0.10893462 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.01665 267.56324 -1250.57989 324.05283 DYNA PROP> 20.60227 -980.73513 274.39572 2.28151 499.23518 DYNA INTERN> 70.30087 117.87958 0.00000 43.38341 31.36848 DYNA EXTERN> -185.74230 -1173.78114 0.00000 -153.98879 0.00000 DYNA PRESS> 0.00000 -332.82345 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 -982.30516 245.50373 -1227.80889 297.33597 DYNA PROP> 21.51391 -979.84042 252.97857 2.46473 143.35042 DYNA INTERN> 69.36450 123.26881 0.00000 41.18096 45.90844 DYNA EXTERN> -176.07718 -1179.66940 0.00000 -151.78503 0.00000 DYNA PRESS> 0.00000 -95.56695 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 -981.63401 242.16465 -1223.79866 293.29193 DYNA PROP> 23.06347 -979.89576 250.31642 1.73824 185.76376 DYNA INTERN> 90.74818 121.60422 0.00000 36.16769 39.86216 DYNA EXTERN> -180.67434 -1183.60015 0.00000 -147.90644 0.00000 DYNA PRESS> 0.00000 -123.84251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97153 OLD TEMPERATURE - 293.2919 NEW TEMPERATURE - 276.8285 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0725454 VELOCITY : 3.11239236E-16 3.28988711E-15 2.56447646E-03 ANGULAR MOMENTUM : -97.950465 46.888710 -1.27033389E-10 KINETIC ENERGY : 1.15653890E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.28126 228.51740 -1223.79866 276.76338 DYNA PROP> 23.06347 -992.56870 236.66503 2.71256 183.98444 DYNA INTERN> 90.74818 121.60422 0.00000 36.16769 39.86216 DYNA EXTERN> -180.67434 -1183.60015 0.00000 -147.90644 0.00000 DYNA PRESS> 0.00000 -122.65629 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 -996.47134 259.97397 -1256.44530 314.86125 DYNA PROP> 21.44947 -993.70343 267.10722 2.76790 -129.30136 DYNA INTERN> 81.38274 110.48955 0.00000 36.59413 33.09034 DYNA EXTERN> -182.23210 -1188.48243 0.00000 -147.28753 0.00000 DYNA PRESS> 0.00000 86.20091 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 -995.99940 251.55672 -1247.55612 304.66691 DYNA PROP> 21.38451 -993.58918 258.78163 2.41022 221.99344 DYNA INTERN> 76.70430 107.25572 0.00000 38.61828 43.26183 DYNA EXTERN> -179.68110 -1186.64978 0.00000 -147.06536 0.00000 DYNA PRESS> 0.00000 -147.99563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.01396 247.07877 -1244.09273 299.24355 AVER PROP> 21.50277 -994.60887 254.29570 2.40509 246.30702 AVER INTERN> 80.81011 112.67225 0.00000 42.79365 37.34275 AVER EXTERN> -183.79465 -1184.86833 0.00000 -149.04851 0.00000 AVER PRESS> 0.00000 -164.20468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 656.00000 7.71227 9.97114 10.06742 12.07630 FLUC PROP> 0.67160 7.75911 9.84844 0.42177 281.83451 FLUC INTERN> 6.51829 6.95292 0.00000 5.18582 4.85102 FLUC EXTERN> 6.00310 6.38492 0.00000 2.54545 0.00000 FLUC PRESS> 0.00000 187.88967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55220829E-02 1.55220829E-02 E AT STEP 0 : -1002.3777 -1002.3777 CORR. COEFFICIENT : 0.57749370 0.57749370 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.99940 251.55672 -1247.55612 304.66691 DYNA PROP> 21.38451 -993.01898 258.78163 2.98042 221.99344 DYNA INTERN> 76.70430 107.25572 0.00000 38.61828 43.26183 DYNA EXTERN> -179.68110 -1186.64978 0.00000 -147.06536 0.00000 DYNA PRESS> 0.00000 -147.99563 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 -995.48752 238.87006 -1234.35758 289.30176 DYNA PROP> 22.32415 -993.56267 246.55463 1.92485 348.26644 DYNA INTERN> 86.57039 124.65570 0.00000 36.39013 26.34007 DYNA EXTERN> -182.05910 -1178.29793 0.00000 -147.95684 0.00000 DYNA PRESS> 0.00000 -232.17763 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 -996.45155 260.97622 -1257.42777 316.07511 DYNA PROP> 20.91405 -993.62360 267.66119 2.82795 368.05482 DYNA INTERN> 73.08785 107.68817 0.00000 38.26014 29.74392 DYNA EXTERN> -178.46451 -1177.36153 0.00000 -150.38183 0.00000 DYNA PRESS> 0.00000 -245.36988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.45155 260.97622 -1257.42777 316.07511 DYNA PROP> 20.91405 -992.12061 267.66119 4.33095 368.05482 DYNA INTERN> 73.08785 107.68817 0.00000 38.26014 29.74392 DYNA EXTERN> -178.46451 -1177.36153 0.00000 -150.38183 0.00000 DYNA PRESS> 0.00000 -245.36988 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 -996.10456 254.77869 -1250.88324 308.56911 DYNA PROP> 21.19472 -993.69530 262.13353 2.40926 381.42574 DYNA INTERN> 79.91862 114.60342 0.00000 31.31026 32.98342 DYNA EXTERN> -176.55576 -1180.90583 0.00000 -152.23738 0.00000 DYNA PRESS> 0.00000 -254.28383 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 -996.13246 246.83159 -1242.96405 298.94417 DYNA PROP> 21.35623 -993.76760 254.07958 2.36486 454.13183 DYNA INTERN> 85.76155 112.03810 0.00000 38.67516 32.52078 DYNA EXTERN> -190.44288 -1169.31552 0.00000 -152.20124 0.00000 DYNA PRESS> 0.00000 -302.75455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.13246 246.83159 -1242.96405 298.94417 DYNA PROP> 21.35623 -993.25068 254.07958 2.88179 454.13183 DYNA INTERN> 85.76155 112.03810 0.00000 38.67516 32.52078 DYNA EXTERN> -190.44288 -1169.31552 0.00000 -152.20124 0.00000 DYNA PRESS> 0.00000 -302.75455 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 -995.91508 242.60109 -1238.51617 293.82051 DYNA PROP> 21.66024 -993.72659 250.07171 2.18849 239.85943 DYNA INTERN> 77.37550 124.75805 0.00000 42.98110 39.26261 DYNA EXTERN> -193.04608 -1176.85734 0.00000 -152.99000 0.00000 DYNA PRESS> 0.00000 -159.90629 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 -995.99026 248.93412 -1244.92438 301.49061 DYNA PROP> 22.05559 -993.66234 256.30218 2.32792 225.44378 DYNA INTERN> 85.02010 115.47666 0.00000 42.89710 27.46152 DYNA EXTERN> -179.57656 -1184.10012 0.00000 -152.10307 0.00000 DYNA PRESS> 0.00000 -150.29585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.99026 248.93412 -1244.92438 301.49061 DYNA PROP> 22.05559 -989.79946 256.30218 6.19080 225.44378 DYNA INTERN> 85.02010 115.47666 0.00000 42.89710 27.46152 DYNA EXTERN> -179.57656 -1184.10012 0.00000 -152.10307 0.00000 DYNA PRESS> 0.00000 -150.29585 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 -996.25444 255.20966 -1251.46410 309.09108 DYNA PROP> 21.62174 -993.63480 262.14808 2.61964 395.94963 DYNA INTERN> 83.59387 101.10190 0.00000 45.93318 41.23297 DYNA EXTERN> -181.70290 -1189.61305 0.00000 -152.01006 0.00000 DYNA PRESS> 0.00000 -263.96642 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 -996.11150 245.26030 -1241.37180 297.04115 DYNA PROP> 22.01372 -993.70968 252.54402 2.40182 140.88125 DYNA INTERN> 82.66408 120.22319 0.00000 36.10056 40.35225 DYNA EXTERN> -185.20297 -1184.63861 0.00000 -150.87031 0.00000 DYNA PRESS> 0.00000 -93.92083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.11150 245.26030 -1241.37180 297.04115 DYNA PROP> 22.01372 -993.73329 252.54402 2.37821 140.88125 DYNA INTERN> 82.66408 120.22319 0.00000 36.10056 40.35225 DYNA EXTERN> -185.20297 -1184.63861 0.00000 -150.87031 0.00000 DYNA PRESS> 0.00000 -93.92083 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 -996.04903 245.39906 -1241.44808 297.20920 DYNA PROP> 21.35130 -993.63957 252.67357 2.40946 234.86603 DYNA INTERN> 84.87581 107.53150 0.00000 44.91309 37.80351 DYNA EXTERN> -174.45753 -1197.53734 0.00000 -144.57712 0.00000 DYNA PRESS> 0.00000 -156.57735 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 -995.91133 237.73057 -1233.64190 287.92170 DYNA PROP> 21.91858 -993.73271 245.45096 2.17861 216.15070 DYNA INTERN> 82.63929 106.45826 0.00000 43.23367 36.54341 DYNA EXTERN> -172.85326 -1180.43508 0.00000 -149.22819 0.00000 DYNA PRESS> 0.00000 -144.10046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.08556 246.91930 -1243.00486 299.05041 AVER PROP> 21.41917 -993.68293 254.12771 2.40263 254.59462 AVER INTERN> 80.95884 114.99567 0.00000 42.50065 35.64821 AVER EXTERN> -183.01806 -1184.08083 0.00000 -150.00933 0.00000 AVER PRESS> 0.00000 -169.72974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 658.00000 0.38147 8.35941 8.60386 10.12429 FLUC PROP> 0.61153 0.07784 8.12421 0.40853 275.53882 FLUC INTERN> 6.23305 7.02839 0.00000 5.24427 4.29855 FLUC EXTERN> 6.78815 6.40392 0.00000 2.14532 0.00000 FLUC PRESS> 0.00000 183.69255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06240126E-04 -1.06240126E-04 E AT STEP 0 : -993.62975 -993.62975 CORR. COEFFICIENT : -0.39399242 -0.39399242 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.91133 237.73057 -1233.64190 287.92170 DYNA PROP> 21.91858 -992.69749 245.45096 3.21383 216.15070 DYNA INTERN> 82.63929 106.45826 0.00000 43.23367 36.54341 DYNA EXTERN> -172.85326 -1180.43508 0.00000 -149.22819 0.00000 DYNA PRESS> 0.00000 -144.10046 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 -996.15186 254.67077 -1250.82263 308.43842 DYNA PROP> 21.56014 -993.60097 262.00794 2.55089 577.90172 DYNA INTERN> 82.06614 116.84226 0.00000 33.75892 36.25068 DYNA EXTERN> -181.97090 -1190.12902 0.00000 -147.64071 0.00000 DYNA PRESS> 0.00000 -385.26781 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 -996.44156 254.38475 -1250.82631 308.09201 DYNA PROP> 21.14744 -993.57384 261.37222 2.86772 240.94041 DYNA INTERN> 74.16001 109.85425 0.00000 34.60691 47.91464 DYNA EXTERN> -190.73637 -1179.40561 0.00000 -147.22015 0.00000 DYNA PRESS> 0.00000 -160.62694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.44156 254.38475 -1250.82631 308.09201 DYNA PROP> 21.14744 -994.29528 261.37222 2.14628 240.94041 DYNA INTERN> 74.16001 109.85425 0.00000 34.60691 47.91464 DYNA EXTERN> -190.73637 -1179.40561 0.00000 -147.22015 0.00000 DYNA PRESS> 0.00000 -160.62694 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 -996.06022 237.67083 -1233.73106 287.84934 DYNA PROP> 21.75099 -993.64883 244.83736 2.41140 469.31501 DYNA INTERN> 84.83850 107.88228 0.00000 42.31590 38.60343 DYNA EXTERN> -190.21393 -1169.71069 0.00000 -147.44655 0.00000 DYNA PRESS> 0.00000 -312.87667 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 -995.96994 252.32849 -1248.29843 305.60162 DYNA PROP> 21.50040 -993.74476 259.56304 2.22519 450.01863 DYNA INTERN> 81.21879 103.54681 0.00000 40.67060 41.62176 DYNA EXTERN> -184.92637 -1177.82604 0.00000 -152.60399 0.00000 DYNA PRESS> 0.00000 -300.01242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.96994 252.32849 -1248.29843 305.60162 DYNA PROP> 21.50040 -994.39184 259.56304 1.57810 450.01863 DYNA INTERN> 81.21879 103.54681 0.00000 40.67060 41.62176 DYNA EXTERN> -184.92637 -1177.82604 0.00000 -152.60399 0.00000 DYNA PRESS> 0.00000 -300.01242 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 -995.97043 242.49457 -1238.46500 293.69150 DYNA PROP> 21.57670 -993.82366 249.82060 2.14677 312.59946 DYNA INTERN> 81.86756 117.70545 0.00000 39.27527 36.47205 DYNA EXTERN> -171.02966 -1191.20668 0.00000 -151.54898 0.00000 DYNA PRESS> 0.00000 -208.39964 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 -996.61039 252.66616 -1249.27656 306.01058 DYNA PROP> 20.81027 -993.80207 259.34145 2.80832 39.84847 DYNA INTERN> 79.03576 98.22302 0.00000 43.50037 29.39126 DYNA EXTERN> -166.02254 -1183.34531 0.00000 -150.05912 0.00000 DYNA PRESS> 0.00000 -26.56565 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> 329600 659.20000 -996.61039 252.66616 -1249.27656 306.01058 DYNA PROP> 20.81027 -994.53499 259.34145 2.07540 39.84847 DYNA INTERN> 79.03576 98.22302 0.00000 43.50037 29.39126 DYNA EXTERN> -166.02254 -1183.34531 0.00000 -150.05912 0.00000 DYNA PRESS> 0.00000 -26.56565 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 -995.70549 251.53816 -1247.24365 304.64443 DYNA PROP> 21.87255 -993.82515 258.94739 1.88033 410.35153 DYNA INTERN> 83.59580 102.70040 0.00000 45.16181 37.84254 DYNA EXTERN> -180.01033 -1187.13378 0.00000 -149.40010 0.00000 DYNA PRESS> 0.00000 -273.56769 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 -995.81056 253.36984 -1249.18040 306.86282 DYNA PROP> 20.97290 -993.70909 260.54290 2.10147 359.52866 DYNA INTERN> 73.54451 109.25291 0.00000 43.78940 44.23901 DYNA EXTERN> -183.06826 -1192.59299 0.00000 -144.34498 0.00000 DYNA PRESS> 0.00000 -239.68577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99021 OLD TEMPERATURE - 306.8628 NEW TEMPERATURE - 300.8808 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8695680 VELOCITY : -5.17435545E-14 6.02819263E-15 -2.93015952E-03 ANGULAR MOMENTUM : 65.711006 4.2602943 7.48727091E-11 KINETIC ENERGY : 1.50989010E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77799 248.40241 -1249.18040 300.84664 DYNA PROP> 20.97290 -998.38908 255.57423 2.38891 358.97116 DYNA INTERN> 73.54451 109.25291 0.00000 43.78940 44.23901 DYNA EXTERN> -183.06826 -1192.59299 0.00000 -144.34498 0.00000 DYNA PRESS> 0.00000 -239.31411 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 -1000.10143 221.24004 -1221.34147 267.94959 DYNA PROP> 22.12747 -998.59666 228.93303 1.50478 192.96765 DYNA INTERN> 90.79181 118.64846 0.00000 37.70376 38.58179 DYNA EXTERN> -165.78409 -1196.61024 0.00000 -144.67296 0.00000 DYNA PRESS> 0.00000 -128.64510 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 -1000.94780 245.13639 -1246.08419 296.89108 DYNA PROP> 21.33396 -998.77653 252.31334 2.17127 669.55273 DYNA INTERN> 78.14844 113.82140 0.00000 31.90227 40.41614 DYNA EXTERN> -177.16551 -1182.49841 0.00000 -150.70852 0.00000 DYNA PRESS> 0.00000 -446.36848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.08536 247.42215 -1244.50751 299.65942 AVER PROP> 21.20103 -994.69624 254.58687 2.38912 254.34496 AVER INTERN> 79.88811 112.56281 0.00000 39.48328 35.62190 AVER EXTERN> -179.51744 -1183.99078 0.00000 -148.55539 0.00000 AVER PRESS> 0.00000 -169.56331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 660.00000 1.98079 8.94422 8.98801 10.83257 FLUC PROP> 0.65782 1.97884 8.74839 0.41547 255.82165 FLUC INTERN> 6.74092 7.68023 0.00000 3.86412 4.40620 FLUC EXTERN> 6.92362 6.68502 0.00000 2.48715 0.00000 FLUC PRESS> 0.00000 170.54777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.84269304E-03 -4.84269304E-03 E AT STEP 0 : -992.27247 -992.27247 CORR. COEFFICIENT : -0.70645541 -0.70645541 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.94780 245.13639 -1246.08419 296.89108 DYNA PROP> 21.33396 -995.85710 252.31334 5.09070 669.55273 DYNA INTERN> 78.14844 113.82140 0.00000 31.90227 40.41614 DYNA EXTERN> -177.16551 -1182.49841 0.00000 -150.70852 0.00000 DYNA PRESS> 0.00000 -446.36848 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 -1001.41677 251.65819 -1253.07496 304.78981 DYNA PROP> 20.21583 -998.63354 258.48841 2.78322 -215.57820 DYNA INTERN> 68.17468 115.65646 0.00000 37.91066 31.76804 DYNA EXTERN> -182.88575 -1173.90383 0.00000 -149.79522 0.00000 DYNA PRESS> 0.00000 143.71880 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 -1000.35880 227.72736 -1228.08617 275.80655 DYNA PROP> 21.68847 -998.63254 235.46982 1.72626 -336.72801 DYNA INTERN> 86.23063 100.00506 0.00000 39.58769 45.05617 DYNA EXTERN> -178.53544 -1173.32236 0.00000 -147.10793 0.00000 DYNA PRESS> 0.00000 224.48534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.35880 227.72736 -1228.08617 275.80655 DYNA PROP> 21.68847 -996.56431 235.46982 3.79449 -336.72801 DYNA INTERN> 86.23063 100.00506 0.00000 39.58769 45.05617 DYNA EXTERN> -178.53544 -1173.32236 0.00000 -147.10793 0.00000 DYNA PRESS> 0.00000 224.48534 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 -1000.66962 233.62052 -1234.29014 282.94391 DYNA PROP> 21.80870 -998.69740 240.85644 1.97222 -170.71751 DYNA INTERN> 77.71476 115.85087 0.00000 39.21730 37.94572 DYNA EXTERN> -175.72262 -1181.22380 0.00000 -148.07237 0.00000 DYNA PRESS> 0.00000 113.81167 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 -1000.51368 234.52509 -1235.03877 284.03946 DYNA PROP> 21.31214 -998.64067 241.92255 1.87301 720.07345 DYNA INTERN> 80.17074 119.18191 0.00000 36.71153 36.70526 DYNA EXTERN> -184.81565 -1173.26978 0.00000 -149.72277 0.00000 DYNA PRESS> 0.00000 -480.04897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330400 660.80000 -1000.51368 234.52509 -1235.03877 284.03946 DYNA PROP> 21.31214 -998.72535 241.92255 1.78833 720.07345 DYNA INTERN> 80.17074 119.18191 0.00000 36.71153 36.70526 DYNA EXTERN> -184.81565 -1173.26978 0.00000 -149.72277 0.00000 DYNA PRESS> 0.00000 -480.04897 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 -1000.86615 238.89696 -1239.76311 289.33434 DYNA PROP> 20.98648 -998.59443 246.02216 2.27172 225.19542 DYNA INTERN> 73.43987 130.11790 0.00000 34.70231 32.67221 DYNA EXTERN> -174.33431 -1188.76811 0.00000 -147.59298 0.00000 DYNA PRESS> 0.00000 -150.13028 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 -1001.12522 240.65250 -1241.77772 291.46053 DYNA PROP> 20.87741 -998.66325 247.70539 2.46197 735.92205 DYNA INTERN> 78.09635 120.87462 0.00000 42.27257 39.83261 DYNA EXTERN> -184.08073 -1186.18203 0.00000 -152.59111 0.00000 DYNA PRESS> 0.00000 -490.61470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.12522 240.65250 -1241.77772 291.46053 DYNA PROP> 20.87741 -1000.43533 247.70539 0.68989 735.92205 DYNA INTERN> 78.09635 120.87462 0.00000 42.27257 39.83261 DYNA EXTERN> -184.08073 -1186.18203 0.00000 -152.59111 0.00000 DYNA PRESS> 0.00000 -490.61470 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 -1001.39252 262.25263 -1263.64515 317.62100 DYNA PROP> 20.50162 -998.72250 269.09207 2.67002 159.80101 DYNA INTERN> 75.83104 107.41278 0.00000 33.60077 32.38155 DYNA EXTERN> -175.40208 -1186.73035 0.00000 -150.73885 0.00000 DYNA PRESS> 0.00000 -106.53400 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 -1001.39501 260.00133 -1261.39634 314.89440 DYNA PROP> 20.37543 -998.74475 266.84019 2.65026 76.27834 DYNA INTERN> 76.61325 107.20694 0.00000 41.42810 30.26360 DYNA EXTERN> -167.05763 -1198.30941 0.00000 -151.54120 0.00000 DYNA PRESS> 0.00000 -50.85223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.39501 260.00133 -1261.39634 314.89440 DYNA PROP> 20.37543 -999.38921 266.84019 2.00580 76.27834 DYNA INTERN> 76.61325 107.20694 0.00000 41.42810 30.26360 DYNA EXTERN> -167.05763 -1198.30941 0.00000 -151.54120 0.00000 DYNA PRESS> 0.00000 -50.85223 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 -1001.32453 237.92363 -1239.24815 288.15551 DYNA PROP> 20.76971 -998.81237 245.03633 2.51216 406.79625 DYNA INTERN> 77.05696 122.59600 0.00000 42.40778 32.46451 DYNA EXTERN> -171.60098 -1188.80127 0.00000 -153.37116 0.00000 DYNA PRESS> 0.00000 -271.19750 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 -1001.16068 236.59286 -1237.75354 286.54379 DYNA PROP> 20.96044 -998.64930 243.58126 2.51138 211.32266 DYNA INTERN> 80.09499 123.83234 0.00000 40.27379 38.20319 DYNA EXTERN> -178.36692 -1191.43763 0.00000 -150.35331 0.00000 DYNA PRESS> 0.00000 -140.88177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.05449 243.35731 -1244.41180 294.73639 AVER PROP> 20.98020 -998.67815 250.48780 2.37634 257.37898 AVER INTERN> 78.42157 115.10162 0.00000 38.78702 34.98530 AVER EXTERN> -177.81555 -1183.71763 0.00000 -150.17412 0.00000 AVER PRESS> 0.00000 -171.58599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 662.00000 0.37307 8.96753 9.21310 10.86081 FLUC PROP> 0.58353 0.08371 8.75572 0.39422 246.01753 FLUC INTERN> 5.97359 7.89881 0.00000 3.73255 4.09365 FLUC EXTERN> 6.75592 6.72670 0.00000 1.78552 0.00000 FLUC PRESS> 0.00000 164.01168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07501370E-04 -1.07501370E-04 E AT STEP 0 : -998.62434 -998.62434 CORR. COEFFICIENT : -0.37072045 -0.37072045 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.16068 236.59286 -1237.75354 286.54379 DYNA PROP> 20.96044 -997.99885 243.58126 3.16184 211.32266 DYNA INTERN> 80.09499 123.83234 0.00000 40.27379 38.20319 DYNA EXTERN> -178.36692 -1191.43763 0.00000 -150.35331 0.00000 DYNA PRESS> 0.00000 -140.88177 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 -1001.61640 264.45951 -1266.07591 320.29381 DYNA PROP> 19.79543 -998.63802 271.06413 2.97839 213.52731 DYNA INTERN> 66.32447 112.77179 0.00000 40.17558 37.56901 DYNA EXTERN> -184.60807 -1187.61649 0.00000 -150.69219 0.00000 DYNA PRESS> 0.00000 -142.35154 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 -1000.89674 243.52283 -1244.41957 294.93685 DYNA PROP> 21.56873 -998.70736 250.83337 2.18938 100.96140 DYNA INTERN> 76.87939 111.72897 0.00000 38.08665 38.49927 DYNA EXTERN> -169.65566 -1188.99738 0.00000 -150.96082 0.00000 DYNA PRESS> 0.00000 -67.30760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.89674 243.52283 -1244.41957 294.93685 DYNA PROP> 21.56873 -1001.88543 250.83337 -0.98869 100.96140 DYNA INTERN> 76.87939 111.72897 0.00000 38.08665 38.49927 DYNA EXTERN> -169.65566 -1188.99738 0.00000 -150.96082 0.00000 DYNA PRESS> 0.00000 -67.30760 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 -1001.35962 233.04817 -1234.40779 282.25072 DYNA PROP> 21.02461 -998.68583 240.09410 2.67379 574.68801 DYNA INTERN> 75.51853 114.69676 0.00000 39.63935 36.21984 DYNA EXTERN> -169.51860 -1176.31959 0.00000 -154.64409 0.00000 DYNA PRESS> 0.00000 -383.12534 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 -1001.07660 245.15232 -1246.22892 296.91037 DYNA PROP> 21.42092 -998.79702 252.68686 2.27958 382.55789 DYNA INTERN> 75.31274 121.59706 0.00000 37.15372 32.48108 DYNA EXTERN> -176.21949 -1182.87455 0.00000 -153.67949 0.00000 DYNA PRESS> 0.00000 -255.03859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.07660 245.15232 -1246.22892 296.91037 DYNA PROP> 21.42092 -997.68472 252.68686 3.39188 382.55789 DYNA INTERN> 75.31274 121.59706 0.00000 37.15372 32.48108 DYNA EXTERN> -176.21949 -1182.87455 0.00000 -153.67949 0.00000 DYNA PRESS> 0.00000 -255.03859 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 -1001.75032 247.51007 -1249.26039 299.76590 DYNA PROP> 20.46969 -998.80958 254.38805 2.94074 606.63289 DYNA INTERN> 71.92009 119.09296 0.00000 38.81230 31.33115 DYNA EXTERN> -176.81601 -1177.33311 0.00000 -156.26777 0.00000 DYNA PRESS> 0.00000 -404.42192 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 -1001.44339 248.15336 -1249.59675 300.54501 DYNA PROP> 20.94479 -998.70989 255.04797 2.73350 -2.70603 DYNA INTERN> 74.51436 113.04611 0.00000 42.82718 38.88521 DYNA EXTERN> -175.44276 -1190.02356 0.00000 -153.40330 0.00000 DYNA PRESS> 0.00000 1.80402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.44339 248.15336 -1249.59675 300.54501 DYNA PROP> 20.94479 -1000.74474 255.04797 0.69865 -2.70603 DYNA INTERN> 74.51436 113.04611 0.00000 42.82718 38.88521 DYNA EXTERN> -175.44276 -1190.02356 0.00000 -153.40330 0.00000 DYNA PRESS> 0.00000 1.80402 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 -1001.10648 250.76081 -1251.86729 303.70296 DYNA PROP> 20.99158 -998.74272 257.97516 2.36376 -51.39787 DYNA INTERN> 79.74329 112.82553 0.00000 30.81399 37.80355 DYNA EXTERN> -166.37783 -1191.97694 0.00000 -154.69887 0.00000 DYNA PRESS> 0.00000 34.26525 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 -1001.08696 248.69642 -1249.78338 301.20273 DYNA PROP> 21.44206 -998.77718 255.81168 2.30978 99.11934 DYNA INTERN> 70.29739 121.92733 0.00000 43.48147 31.98534 DYNA EXTERN> -173.57101 -1189.87355 0.00000 -154.03035 0.00000 DYNA PRESS> 0.00000 -66.07956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.08696 248.69642 -1249.78338 301.20273 DYNA PROP> 21.44206 -1000.93692 255.81168 0.15004 99.11934 DYNA INTERN> 70.29739 121.92733 0.00000 43.48147 31.98534 DYNA EXTERN> -173.57101 -1189.87355 0.00000 -154.03035 0.00000 DYNA PRESS> 0.00000 -66.07956 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 -1001.56859 250.99139 -1252.55998 303.98222 DYNA PROP> 20.69211 -998.61269 257.62232 2.95590 394.61841 DYNA INTERN> 78.94729 109.69440 0.00000 41.45905 32.14526 DYNA EXTERN> -173.13700 -1190.40886 0.00000 -151.26012 0.00000 DYNA PRESS> 0.00000 -263.07894 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 -1001.15724 246.65306 -1247.81030 298.72795 DYNA PROP> 20.72126 -998.66620 253.61486 2.49104 -176.18466 DYNA INTERN> 65.51204 110.05176 0.00000 46.15793 33.49396 DYNA EXTERN> -173.42973 -1180.42178 0.00000 -149.17447 0.00000 DYNA PRESS> 0.00000 117.45644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.10629 244.50421 -1245.61050 296.12543 AVER PROP> 21.10291 -998.70364 251.71420 2.40265 247.27520 AVER INTERN> 77.49054 115.65356 0.00000 39.79547 35.20948 AVER EXTERN> -174.78784 -1186.12373 0.00000 -152.84797 0.00000 AVER PRESS> 0.00000 -164.85014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 664.00000 0.38453 8.49074 8.72621 10.28335 FLUC PROP> 0.60602 0.07190 8.27076 0.41229 271.99198 FLUC INTERN> 5.82568 7.16624 0.00000 4.33484 4.19832 FLUC EXTERN> 6.69165 5.32767 0.00000 1.95064 0.00000 FLUC PRESS> 0.00000 181.32798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.55072861E-05 -5.55072861E-05 E AT STEP 0 : -998.67586 -998.67586 CORR. COEFFICIENT : -0.22286054 -0.22286054 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.15724 246.65306 -1247.81030 298.72795 DYNA PROP> 20.72126 -1000.05953 253.61486 1.09771 -176.18466 DYNA INTERN> 65.51204 110.05176 0.00000 46.15793 33.49396 DYNA EXTERN> -173.42973 -1180.42178 0.00000 -149.17447 0.00000 DYNA PRESS> 0.00000 117.45644 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 -1002.00854 260.68986 -1262.69839 315.72829 DYNA PROP> 19.32810 -998.55876 266.66755 3.44977 5.93974 DYNA INTERN> 64.77108 105.91840 0.00000 40.88366 31.76848 DYNA EXTERN> -181.16761 -1173.36766 0.00000 -151.50474 0.00000 DYNA PRESS> 0.00000 -3.95983 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 -1001.29171 241.49955 -1242.79126 292.48641 DYNA PROP> 20.91248 -998.74249 248.23594 2.54922 87.35634 DYNA INTERN> 79.27709 101.39919 0.00000 34.12705 32.20605 DYNA EXTERN> -163.09330 -1174.31025 0.00000 -152.39711 0.00000 DYNA PRESS> 0.00000 -58.23756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.29171 241.49955 -1242.79126 292.48641 DYNA PROP> 20.91248 -998.58870 248.23594 2.70302 87.35634 DYNA INTERN> 79.27709 101.39919 0.00000 34.12705 32.20605 DYNA EXTERN> -163.09330 -1174.31025 0.00000 -152.39711 0.00000 DYNA PRESS> 0.00000 -58.23756 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 -1001.22110 239.08387 -1240.30497 289.56071 DYNA PROP> 20.74026 -998.74182 245.82393 2.47928 172.79705 DYNA INTERN> 80.62840 110.32383 0.00000 39.09866 31.02998 DYNA EXTERN> -173.63805 -1172.69115 0.00000 -155.05664 0.00000 DYNA PRESS> 0.00000 -115.19803 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 -1001.37134 249.54606 -1250.91740 302.23174 DYNA PROP> 20.99198 -998.58271 256.23610 2.78863 400.10312 DYNA INTERN> 81.04570 100.21729 0.00000 34.06646 34.00585 DYNA EXTERN> -168.58307 -1179.52237 0.00000 -152.14725 0.00000 DYNA PRESS> 0.00000 -266.73542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.37134 249.54606 -1250.91740 302.23174 DYNA PROP> 20.99198 -999.81984 256.23610 1.55150 400.10312 DYNA INTERN> 81.04570 100.21729 0.00000 34.06646 34.00585 DYNA EXTERN> -168.58307 -1179.52237 0.00000 -152.14725 0.00000 DYNA PRESS> 0.00000 -266.73542 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 -1000.69474 239.48035 -1240.17509 290.04090 DYNA PROP> 21.88054 -998.56130 246.84475 2.13344 341.90914 DYNA INTERN> 84.96149 103.09187 0.00000 41.02595 36.12163 DYNA EXTERN> -172.42332 -1183.06222 0.00000 -149.89048 0.00000 DYNA PRESS> 0.00000 -227.93943 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 -1001.22471 262.24735 -1263.47206 317.61460 DYNA PROP> 20.83576 -998.67504 268.89950 2.54967 327.78924 DYNA INTERN> 71.31158 108.35658 0.00000 38.88941 34.35631 DYNA EXTERN> -183.57177 -1182.83841 0.00000 -149.97575 0.00000 DYNA PRESS> 0.00000 -218.52616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.22471 262.24735 -1263.47206 317.61460 DYNA PROP> 20.83576 -998.87188 268.89950 2.35283 327.78924 DYNA INTERN> 71.31158 108.35658 0.00000 38.88941 34.35631 DYNA EXTERN> -183.57177 -1182.83841 0.00000 -149.97575 0.00000 DYNA PRESS> 0.00000 -218.52616 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 -1000.96673 239.79330 -1240.76002 290.41992 DYNA PROP> 20.87854 -998.67158 246.72384 2.29515 701.21084 DYNA INTERN> 82.17760 114.26202 0.00000 40.36157 34.65109 DYNA EXTERN> -183.67960 -1181.13670 0.00000 -147.39602 0.00000 DYNA PRESS> 0.00000 -467.47389 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 -1001.12764 254.19817 -1255.32581 307.86603 DYNA PROP> 20.29420 -998.60560 260.79018 2.52204 259.11956 DYNA INTERN> 71.67976 115.27149 0.00000 31.97006 30.45272 DYNA EXTERN> -188.79822 -1166.23825 0.00000 -149.66336 0.00000 DYNA PRESS> 0.00000 -172.74637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.12764 254.19817 -1255.32581 307.86603 DYNA PROP> 20.29420 -1000.80036 260.79018 0.32728 259.11956 DYNA INTERN> 71.67976 115.27149 0.00000 31.97006 30.45272 DYNA EXTERN> -188.79822 -1166.23825 0.00000 -149.66336 0.00000 DYNA PRESS> 0.00000 -172.74637 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 -1000.72981 242.37492 -1243.10472 293.54659 DYNA PROP> 21.35912 -998.51186 249.53575 2.21795 166.00554 DYNA INTERN> 86.47516 101.01030 0.00000 46.83181 33.58676 DYNA EXTERN> -183.09443 -1180.86026 0.00000 -147.05407 0.00000 DYNA PRESS> 0.00000 -110.67036 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 -1000.92517 239.00034 -1239.92551 289.45954 DYNA PROP> 20.64290 -998.32014 245.67601 2.60503 322.16846 DYNA INTERN> 81.16924 113.12161 0.00000 42.32082 31.37559 DYNA EXTERN> -179.91447 -1186.27854 0.00000 -141.71976 0.00000 DYNA PRESS> 0.00000 -214.77898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.96415 243.80670 -1244.77084 295.28065 AVER PROP> 20.98340 -998.63897 250.78031 2.32518 246.10296 AVER INTERN> 77.13247 112.26343 0.00000 38.19532 34.26389 AVER EXTERN> -175.87337 -1180.65926 0.00000 -150.09332 0.00000 AVER PRESS> 0.00000 -164.06864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 666.00000 0.39919 8.70869 8.96808 10.54733 FLUC PROP> 0.64655 0.10478 8.46368 0.42583 255.65670 FLUC INTERN> 5.84785 7.13512 0.00000 4.48340 3.91031 FLUC EXTERN> 7.33580 7.44775 0.00000 2.98696 0.00000 FLUC PRESS> 0.00000 170.43780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05119253E-04 2.05119253E-04 E AT STEP 0 : -998.74163 -998.74163 CORR. COEFFICIENT : 0.56509945 0.56509945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92517 239.00034 -1239.92551 289.45954 DYNA PROP> 20.64290 -998.04704 245.67601 2.87813 322.16846 DYNA INTERN> 81.16924 113.12161 0.00000 42.32082 31.37559 DYNA EXTERN> -179.91447 -1186.27854 0.00000 -141.71976 0.00000 DYNA PRESS> 0.00000 -214.77898 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 -1001.37072 239.87859 -1241.24931 290.52322 DYNA PROP> 19.83143 -998.54918 246.15665 2.82153 -11.60123 DYNA INTERN> 66.24575 117.35089 0.00000 46.81073 42.62688 DYNA EXTERN> -179.28521 -1189.53310 0.00000 -145.46526 0.00000 DYNA PRESS> 0.00000 7.73415 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 -1000.48742 237.89941 -1238.38683 288.12618 DYNA PROP> 21.29074 -998.71046 245.23057 1.77697 825.42147 DYNA INTERN> 86.71575 111.86363 0.00000 43.69185 33.00907 DYNA EXTERN> -186.44918 -1178.70156 0.00000 -148.51639 0.00000 DYNA PRESS> 0.00000 -550.28098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.48742 237.89941 -1238.38683 288.12618 DYNA PROP> 21.29074 -1000.53508 245.23057 -0.04766 825.42147 DYNA INTERN> 86.71575 111.86363 0.00000 43.69185 33.00907 DYNA EXTERN> -186.44918 -1178.70156 0.00000 -148.51639 0.00000 DYNA PRESS> 0.00000 -550.28098 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 -1000.97846 247.85512 -1248.83358 300.18380 DYNA PROP> 20.93467 -998.61299 254.93556 2.36547 103.54919 DYNA INTERN> 79.52157 116.06648 0.00000 41.96692 32.20465 DYNA EXTERN> -175.96188 -1194.30955 0.00000 -148.32176 0.00000 DYNA PRESS> 0.00000 -69.03279 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 -1001.09390 257.22406 -1258.31796 311.53077 DYNA PROP> 20.45973 -998.69508 264.23975 2.39882 306.33865 DYNA INTERN> 72.70209 117.44829 0.00000 39.78715 31.11504 DYNA EXTERN> -179.28955 -1186.36807 0.00000 -153.71291 0.00000 DYNA PRESS> 0.00000 -204.22577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.09390 257.22406 -1258.31796 311.53077 DYNA PROP> 20.45973 -999.34634 264.23975 1.74756 306.33865 DYNA INTERN> 72.70209 117.44829 0.00000 39.78715 31.11504 DYNA EXTERN> -179.28955 -1186.36807 0.00000 -153.71291 0.00000 DYNA PRESS> 0.00000 -204.22577 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 -1000.73283 228.49149 -1229.22433 276.73201 DYNA PROP> 21.12054 -998.66868 235.83895 2.06416 464.14770 DYNA INTERN> 72.87991 126.32753 0.00000 42.25016 38.21415 DYNA EXTERN> -176.61290 -1181.77197 0.00000 -150.51121 0.00000 DYNA PRESS> 0.00000 -309.43180 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 -1001.11487 246.69918 -1247.81404 298.78381 DYNA PROP> 21.33770 -998.62643 253.60842 2.48844 321.69777 DYNA INTERN> 85.89414 104.27984 0.00000 50.51450 30.13934 DYNA EXTERN> -170.96953 -1199.12137 0.00000 -148.55097 0.00000 DYNA PRESS> 0.00000 -214.46518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.11487 246.69918 -1247.81404 298.78381 DYNA PROP> 21.33770 -999.55316 253.60842 1.56171 321.69777 DYNA INTERN> 85.89414 104.27984 0.00000 50.51450 30.13934 DYNA EXTERN> -170.96953 -1199.12137 0.00000 -148.55097 0.00000 DYNA PRESS> 0.00000 -214.46518 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 -1000.95032 243.67053 -1244.62086 295.11574 DYNA PROP> 21.34224 -998.69057 250.87063 2.25976 301.81678 DYNA INTERN> 76.34247 114.27562 0.00000 38.39422 36.10646 DYNA EXTERN> -182.38483 -1177.69786 0.00000 -149.65693 0.00000 DYNA PRESS> 0.00000 -201.21119 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 -1001.03415 240.57371 -1241.60787 291.36510 DYNA PROP> 20.55483 -998.64876 247.36838 2.38540 143.51107 DYNA INTERN> 67.36574 116.90848 0.00000 41.97535 34.71788 DYNA EXTERN> -170.13997 -1182.84087 0.00000 -149.59448 0.00000 DYNA PRESS> 0.00000 -95.67404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.03415 240.57371 -1241.60787 291.36510 DYNA PROP> 20.55483 -1000.19059 247.36838 0.84356 143.51107 DYNA INTERN> 67.36574 116.90848 0.00000 41.97535 34.71788 DYNA EXTERN> -170.13997 -1182.84087 0.00000 -149.59448 0.00000 DYNA PRESS> 0.00000 -95.67404 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 -1000.93710 254.56448 -1255.50157 308.30968 DYNA PROP> 20.92027 -998.62641 261.40708 2.31068 -57.12282 DYNA INTERN> 70.17374 104.85966 0.00000 37.49603 38.88545 DYNA EXTERN> -184.55377 -1172.71912 0.00000 -149.64356 0.00000 DYNA PRESS> 0.00000 38.08188 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 -1000.87583 251.96760 -1252.84343 305.16454 DYNA PROP> 20.78093 -998.46534 258.95792 2.41049 156.00033 DYNA INTERN> 78.22780 112.94615 0.00000 35.31405 41.68273 DYNA EXTERN> -185.75359 -1192.28470 0.00000 -142.97587 0.00000 DYNA PRESS> 0.00000 -104.00022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.95180 243.66098 -1244.61277 295.10417 AVER PROP> 20.96885 -998.62266 250.64905 2.32914 256.03989 AVER INTERN> 76.54871 112.61823 0.00000 41.13751 35.85666 AVER EXTERN> -178.64186 -1183.29648 0.00000 -148.83554 0.00000 AVER PRESS> 0.00000 -170.69326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 668.00000 0.38893 8.68104 8.91902 10.51384 FLUC PROP> 0.65049 0.08423 8.46753 0.41503 273.40366 FLUC INTERN> 6.08072 7.12923 0.00000 3.76373 4.85305 FLUC EXTERN> 6.86070 9.35063 0.00000 3.08487 0.00000 FLUC PRESS> 0.00000 182.26911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.66842705E-05 -8.66842705E-05 E AT STEP 0 : -998.57927 -998.57927 CORR. COEFFICIENT : -0.29710381 -0.29710381 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.87583 251.96760 -1252.84343 305.16454 DYNA PROP> 20.78093 -998.18279 258.95792 2.69304 156.00033 DYNA INTERN> 78.22780 112.94615 0.00000 35.31405 41.68273 DYNA EXTERN> -185.75359 -1192.28470 0.00000 -142.97587 0.00000 DYNA PRESS> 0.00000 -104.00022 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 -1000.83028 239.32086 -1240.15113 289.84773 DYNA PROP> 21.14191 -998.57422 246.46241 2.25606 -34.08314 DYNA INTERN> 74.63849 115.49481 0.00000 41.33650 40.03862 DYNA EXTERN> -173.57111 -1187.56013 0.00000 -150.52830 0.00000 DYNA PRESS> 0.00000 22.72209 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 -1000.34046 243.92137 -1244.26183 295.41954 DYNA PROP> 22.25909 -998.68001 251.64297 1.66044 212.25917 DYNA INTERN> 77.52565 110.75383 0.00000 35.12917 35.63969 DYNA EXTERN> -168.76987 -1181.02991 0.00000 -153.51038 0.00000 DYNA PRESS> 0.00000 -141.50612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.34046 243.92137 -1244.26183 295.41954 DYNA PROP> 22.25909 -996.88783 251.64297 3.45263 212.25917 DYNA INTERN> 77.52565 110.75383 0.00000 35.12917 35.63969 DYNA EXTERN> -168.76987 -1181.02991 0.00000 -153.51038 0.00000 DYNA PRESS> 0.00000 -141.50612 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 -1000.67714 254.29876 -1254.97590 307.98786 DYNA PROP> 22.15137 -998.68720 261.63971 1.98994 913.93969 DYNA INTERN> 90.22722 99.60749 0.00000 30.87845 31.82347 DYNA EXTERN> -171.39639 -1180.48379 0.00000 -155.63235 0.00000 DYNA PRESS> 0.00000 -609.29313 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 -1000.55695 230.03372 -1230.59066 278.59984 DYNA PROP> 21.70583 -998.69908 237.52842 1.85786 814.57004 DYNA INTERN> 83.18949 121.25664 0.00000 42.31721 34.04296 DYNA EXTERN> -179.71652 -1177.98072 0.00000 -153.69972 0.00000 DYNA PRESS> 0.00000 -543.04670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.55695 230.03372 -1230.59066 278.59984 DYNA PROP> 21.70583 -999.05490 237.52842 1.50205 814.57004 DYNA INTERN> 83.18949 121.25664 0.00000 42.31721 34.04296 DYNA EXTERN> -179.71652 -1177.98072 0.00000 -153.69972 0.00000 DYNA PRESS> 0.00000 -543.04670 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 -1000.96873 236.04047 -1237.00921 285.87477 DYNA PROP> 21.43225 -998.71675 243.00967 2.25198 -163.66058 DYNA INTERN> 81.30194 104.77205 0.00000 47.22166 34.20551 DYNA EXTERN> -164.51261 -1184.31217 0.00000 -155.68558 0.00000 DYNA PRESS> 0.00000 109.10705 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 -1001.10094 248.51509 -1249.61603 300.98310 DYNA PROP> 21.34881 -998.63043 255.43618 2.47051 91.00628 DYNA INTERN> 74.17317 116.30703 0.00000 38.18868 35.48434 DYNA EXTERN> -177.59597 -1180.13268 0.00000 -156.04061 0.00000 DYNA PRESS> 0.00000 -60.67086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.10094 248.51509 -1249.61603 300.98310 DYNA PROP> 21.34881 -999.20270 255.43618 1.89824 91.00628 DYNA INTERN> 74.17317 116.30703 0.00000 38.18868 35.48434 DYNA EXTERN> -177.59597 -1180.13268 0.00000 -156.04061 0.00000 DYNA PRESS> 0.00000 -60.67086 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 -1001.91658 256.75973 -1258.67630 310.96840 DYNA PROP> 19.76872 -998.63344 262.96854 3.28313 738.25474 DYNA INTERN> 74.68131 112.19289 0.00000 33.27401 39.00904 DYNA EXTERN> -185.28938 -1176.08855 0.00000 -156.45562 0.00000 DYNA PRESS> 0.00000 -492.16983 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 -1001.19365 241.89064 -1243.08429 292.96006 DYNA PROP> 20.53527 -998.65340 248.74398 2.54024 270.13887 DYNA INTERN> 73.70289 118.32978 0.00000 39.87322 30.50799 DYNA EXTERN> -172.36330 -1182.34101 0.00000 -150.79386 0.00000 DYNA PRESS> 0.00000 -180.09258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334800 669.60000 -1001.19365 241.89064 -1243.08429 292.96006 DYNA PROP> 20.53527 -1000.63601 248.74398 0.55764 270.13887 DYNA INTERN> 73.70289 118.32978 0.00000 39.87322 30.50799 DYNA EXTERN> -172.36330 -1182.34101 0.00000 -150.79386 0.00000 DYNA PRESS> 0.00000 -180.09258 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 -1000.70397 248.37759 -1249.08156 300.81659 DYNA PROP> 21.09383 -998.62559 255.55957 2.07838 118.49876 DYNA INTERN> 74.69122 120.43380 0.00000 34.65723 34.14898 DYNA EXTERN> -177.82080 -1186.70015 0.00000 -148.49186 0.00000 DYNA PRESS> 0.00000 -78.99917 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 -1001.14699 247.64090 -1248.78789 299.92435 DYNA PROP> 20.93157 -998.50089 254.39641 2.64610 329.74128 DYNA INTERN> 79.30207 112.14882 0.00000 39.47610 33.94952 DYNA EXTERN> -174.34079 -1192.61311 0.00000 -146.71050 0.00000 DYNA PRESS> 0.00000 -219.82752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.96420 243.28978 -1244.25398 294.65461 AVER PROP> 21.20239 -998.61455 250.33836 2.34964 251.79646 AVER INTERN> 77.97879 111.83135 0.00000 39.69573 35.25710 AVER EXTERN> -173.08440 -1183.59421 0.00000 -152.33835 0.00000 AVER PRESS> 0.00000 -167.86431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 670.00000 0.43398 8.95038 9.20790 10.84003 FLUC PROP> 0.69030 0.09118 8.69802 0.46828 279.30238 FLUC INTERN> 6.30070 7.04713 0.00000 4.56154 4.19226 FLUC EXTERN> 7.38084 5.85159 0.00000 4.00714 0.00000 FLUC PRESS> 0.00000 186.20159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.97181493E-06 4.97181493E-06 E AT STEP 0 : -998.61704 -998.61704 CORR. COEFFICIENT : 1.57399740E-02 1.57399740E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.14699 247.64090 -1248.78789 299.92435 DYNA PROP> 20.93157 -998.68455 254.39641 2.46244 329.74128 DYNA INTERN> 79.30207 112.14882 0.00000 39.47610 33.94952 DYNA EXTERN> -174.34079 -1192.61311 0.00000 -146.71050 0.00000 DYNA PRESS> 0.00000 -219.82752 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 -1001.12052 264.26236 -1265.38288 320.05503 DYNA PROP> 20.59628 -998.50607 271.08254 2.61445 15.44718 DYNA INTERN> 73.30284 103.36573 0.00000 34.49598 33.99123 DYNA EXTERN> -178.67598 -1186.84834 0.00000 -145.01435 0.00000 DYNA PRESS> 0.00000 -10.29812 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 -1000.83983 241.92846 -1242.76829 293.00587 DYNA PROP> 21.70683 -998.45809 248.95543 2.38174 -95.21139 DYNA INTERN> 84.12882 108.87362 0.00000 40.52400 35.58946 DYNA EXTERN> -175.41577 -1191.05387 0.00000 -145.41455 0.00000 DYNA PRESS> 0.00000 63.47426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.83983 241.92846 -1242.76829 293.00587 DYNA PROP> 21.70683 -998.44076 248.95543 2.39907 -95.21139 DYNA INTERN> 84.12882 108.87362 0.00000 40.52400 35.58946 DYNA EXTERN> -175.41577 -1191.05387 0.00000 -145.41455 0.00000 DYNA PRESS> 0.00000 63.47426 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 -1001.25876 255.94816 -1257.20692 309.98549 DYNA PROP> 20.75756 -998.49590 262.43425 2.76287 628.44042 DYNA INTERN> 79.37729 98.06368 0.00000 43.39710 37.79018 DYNA EXTERN> -173.10065 -1191.83880 0.00000 -150.89572 0.00000 DYNA PRESS> 0.00000 -418.96028 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 -1000.54543 229.14270 -1229.68813 277.52070 DYNA PROP> 21.44386 -998.55900 236.26836 1.98643 267.41274 DYNA INTERN> 77.12785 126.08746 0.00000 36.08655 41.60414 DYNA EXTERN> -170.86734 -1188.31974 0.00000 -151.40704 0.00000 DYNA PRESS> 0.00000 -178.27516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.54543 229.14270 -1229.68813 277.52070 DYNA PROP> 21.44386 -998.58500 236.26836 1.96043 267.41274 DYNA INTERN> 77.12785 126.08746 0.00000 36.08655 41.60414 DYNA EXTERN> -170.86734 -1188.31974 0.00000 -151.40704 0.00000 DYNA PRESS> 0.00000 -178.27516 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 -1001.11790 245.07719 -1246.19509 296.81937 DYNA PROP> 20.68596 -998.67660 251.78596 2.44130 313.71645 DYNA INTERN> 79.39039 113.60795 0.00000 38.12122 38.40705 DYNA EXTERN> -168.67556 -1197.03587 0.00000 -150.01027 0.00000 DYNA PRESS> 0.00000 -209.14430 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 -1001.06878 235.50312 -1236.57190 285.22397 DYNA PROP> 20.22710 -998.59815 242.13136 2.47063 198.24148 DYNA INTERN> 73.77221 123.88117 0.00000 42.55056 37.91032 DYNA EXTERN> -179.83398 -1186.45255 0.00000 -148.39963 0.00000 DYNA PRESS> 0.00000 -132.16098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.06878 235.50312 -1236.57190 285.22397 DYNA PROP> 20.22710 -999.58686 242.13136 1.48192 198.24148 DYNA INTERN> 73.77221 123.88117 0.00000 42.55056 37.91032 DYNA EXTERN> -179.83398 -1186.45255 0.00000 -148.39963 0.00000 DYNA PRESS> 0.00000 -132.16098 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 -1001.12732 242.84787 -1243.97520 294.11940 DYNA PROP> 20.81241 -998.52493 249.58630 2.60239 -39.89493 DYNA INTERN> 81.34084 110.85385 0.00000 41.72782 29.06858 DYNA EXTERN> -173.58977 -1188.74330 0.00000 -144.63321 0.00000 DYNA PRESS> 0.00000 26.59662 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 -1001.15801 249.20503 -1250.36304 301.81872 DYNA PROP> 20.31880 -998.36788 255.71176 2.79013 -265.49278 DYNA INTERN> 65.95992 121.79153 0.00000 40.31600 30.09908 DYNA EXTERN> -183.56030 -1179.22909 0.00000 -145.74018 0.00000 DYNA PRESS> 0.00000 176.99519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.15801 249.20503 -1250.36304 301.81872 DYNA PROP> 20.31880 -999.00708 255.71176 2.15093 -265.49278 DYNA INTERN> 65.95992 121.79153 0.00000 40.31600 30.09908 DYNA EXTERN> -183.56030 -1179.22909 0.00000 -145.74018 0.00000 DYNA PRESS> 0.00000 176.99519 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 -1001.68194 243.91732 -1245.59927 295.41463 DYNA PROP> 20.00023 -998.38989 250.11810 3.29205 -236.72477 DYNA INTERN> 77.53427 108.83016 0.00000 36.07910 30.87223 DYNA EXTERN> -166.03530 -1188.88801 0.00000 -143.99171 0.00000 DYNA PRESS> 0.00000 157.81651 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 -1000.60903 264.90087 -1265.50990 320.82836 DYNA PROP> 20.72779 -998.56463 271.93523 2.04440 615.61024 DYNA INTERN> 78.93846 110.71535 0.00000 39.55232 32.80220 DYNA EXTERN> -186.95171 -1191.98255 0.00000 -148.58396 0.00000 DYNA PRESS> 0.00000 -410.40683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.85957 244.13027 -1244.98985 295.67254 AVER PROP> 21.09106 -998.53401 251.10934 2.32556 240.05513 AVER INTERN> 80.35608 113.60730 0.00000 38.15805 35.46843 AVER EXTERN> -178.62827 -1186.21128 0.00000 -147.74015 0.00000 AVER PRESS> 0.00000 -160.03675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 672.00000 0.41605 9.36810 9.63888 11.34595 FLUC PROP> 0.71731 0.09056 9.12128 0.44901 268.56816 FLUC INTERN> 6.58755 7.16101 0.00000 3.80658 4.05013 FLUC EXTERN> 6.48801 7.21867 0.00000 2.46699 0.00000 FLUC PRESS> 0.00000 179.04544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.71199891E-05 3.71199891E-05 E AT STEP 0 : -998.55259 -998.55259 CORR. COEFFICIENT : 0.11832097 0.11832097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.60903 264.90087 -1265.50990 320.82836 DYNA PROP> 20.72779 -999.62445 271.93523 0.98458 615.61024 DYNA INTERN> 78.93846 110.71535 0.00000 39.55232 32.80220 DYNA EXTERN> -186.95171 -1191.98255 0.00000 -148.58396 0.00000 DYNA PRESS> 0.00000 -410.40683 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 -1000.52992 240.59698 -1241.12691 291.39328 DYNA PROP> 21.36408 -998.54056 247.85492 1.98936 353.25251 DYNA INTERN> 82.66810 120.64322 0.00000 39.55806 32.59857 DYNA EXTERN> -170.27550 -1197.85261 0.00000 -148.46675 0.00000 DYNA PRESS> 0.00000 -235.50167 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 -1000.70509 249.53589 -1250.24098 302.21943 DYNA PROP> 21.23959 -998.66917 256.69002 2.03592 48.74478 DYNA INTERN> 81.65776 118.53172 0.00000 40.26441 30.01556 DYNA EXTERN> -176.14695 -1194.08421 0.00000 -150.47927 0.00000 DYNA PRESS> 0.00000 -32.49652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.70509 249.53589 -1250.24098 302.21943 DYNA PROP> 21.23959 -999.04086 256.69002 1.66423 48.74478 DYNA INTERN> 81.65776 118.53172 0.00000 40.26441 30.01556 DYNA EXTERN> -176.14695 -1194.08421 0.00000 -150.47927 0.00000 DYNA PRESS> 0.00000 -32.49652 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 -1001.66245 252.80881 -1254.47125 306.18334 DYNA PROP> 20.02728 -998.43253 259.12271 3.22992 58.03927 DYNA INTERN> 69.79611 109.43354 0.00000 39.01509 41.37132 DYNA EXTERN> -181.22546 -1183.95721 0.00000 -148.90465 0.00000 DYNA PRESS> 0.00000 -38.69285 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 -1001.00643 255.75340 -1256.75983 309.74961 DYNA PROP> 21.17211 -998.61155 262.56658 2.39488 539.55988 DYNA INTERN> 81.78682 104.42493 0.00000 41.20204 37.73291 DYNA EXTERN> -178.91001 -1195.34105 0.00000 -147.65546 0.00000 DYNA PRESS> 0.00000 -359.70659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00643 255.75340 -1256.75983 309.74961 DYNA PROP> 21.17211 -999.55298 262.56658 1.45345 539.55988 DYNA INTERN> 81.78682 104.42493 0.00000 41.20204 37.73291 DYNA EXTERN> -178.91001 -1195.34105 0.00000 -147.65546 0.00000 DYNA PRESS> 0.00000 -359.70659 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 -1000.68612 246.72624 -1247.41236 298.81658 DYNA PROP> 21.48899 -998.57215 253.72512 2.11398 476.22038 DYNA INTERN> 88.20128 104.37431 0.00000 40.73060 34.94378 DYNA EXTERN> -180.55448 -1190.45271 0.00000 -144.65514 0.00000 DYNA PRESS> 0.00000 -317.48025 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 -1000.82384 242.78789 -1243.61173 294.04675 DYNA PROP> 20.52308 -998.61057 249.41805 2.21327 103.68448 DYNA INTERN> 72.17989 111.94201 0.00000 40.85616 37.02214 DYNA EXTERN> -173.25678 -1186.13318 0.00000 -146.22195 0.00000 DYNA PRESS> 0.00000 -69.12298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.82384 242.78789 -1243.61173 294.04675 DYNA PROP> 20.52308 -999.10650 249.41805 1.71734 103.68448 DYNA INTERN> 72.17989 111.94201 0.00000 40.85616 37.02214 DYNA EXTERN> -173.25678 -1186.13318 0.00000 -146.22195 0.00000 DYNA PRESS> 0.00000 -69.12298 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 -1001.20076 251.05502 -1252.25578 304.05928 DYNA PROP> 20.46731 -998.71820 257.37373 2.48256 483.89522 DYNA INTERN> 73.99599 111.91513 0.00000 43.87866 34.63063 DYNA EXTERN> -184.15280 -1180.98536 0.00000 -151.53804 0.00000 DYNA PRESS> 0.00000 -322.59681 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 -1000.61793 231.54247 -1232.16039 280.42712 DYNA PROP> 21.14563 -998.69419 238.45438 1.92374 -316.12033 DYNA INTERN> 87.48394 119.60850 0.00000 35.82233 36.15836 DYNA EXTERN> -178.53159 -1182.86060 0.00000 -149.84133 0.00000 DYNA PRESS> 0.00000 210.74688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.61793 231.54247 -1232.16039 280.42712 DYNA PROP> 21.14563 -996.81841 238.45438 3.79952 -316.12033 DYNA INTERN> 87.48394 119.60850 0.00000 35.82233 36.15836 DYNA EXTERN> -178.53159 -1182.86060 0.00000 -149.84133 0.00000 DYNA PRESS> 0.00000 210.74688 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 -1000.93490 246.85425 -1247.78914 298.97162 DYNA PROP> 20.66744 -998.52106 253.53295 2.41384 746.94558 DYNA INTERN> 88.55627 108.75277 0.00000 35.58875 28.29959 DYNA EXTERN> -172.30429 -1186.78372 0.00000 -149.89851 0.00000 DYNA PRESS> 0.00000 -497.96372 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 -1001.35762 250.97176 -1252.32937 303.95844 DYNA PROP> 20.00104 -998.50868 257.15963 2.84894 190.97038 DYNA INTERN> 70.52550 119.04313 0.00000 34.75349 27.14160 DYNA EXTERN> -169.84934 -1183.89216 0.00000 -150.05160 0.00000 DYNA PRESS> 0.00000 -127.31359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.87018 244.32295 -1245.19313 295.90590 AVER PROP> 20.75895 -998.60439 251.11737 2.26580 257.13697 AVER INTERN> 78.31298 112.93937 0.00000 40.52387 35.32092 AVER EXTERN> -176.66291 -1187.12857 0.00000 -148.49879 0.00000 AVER PRESS> 0.00000 -171.42465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 674.00000 0.35564 8.23052 8.45969 9.96819 FLUC PROP> 0.66215 0.06825 8.02355 0.38666 273.64839 FLUC INTERN> 5.94203 7.86587 0.00000 4.35499 4.36759 FLUC EXTERN> 7.84066 7.31230 0.00000 2.14425 0.00000 FLUC PRESS> 0.00000 182.43226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.00477490E-05 -6.00477490E-05 E AT STEP 0 : -998.57433 -998.57433 CORR. COEFFICIENT : -0.25398157 -0.25398157 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.35762 250.97176 -1252.32937 303.95844 DYNA PROP> 20.00104 -999.27939 257.15963 2.07823 190.97038 DYNA INTERN> 70.52550 119.04313 0.00000 34.75349 27.14160 DYNA EXTERN> -169.84934 -1183.89216 0.00000 -150.05160 0.00000 DYNA PRESS> 0.00000 -127.31359 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 -1000.82129 243.03264 -1243.85394 294.34318 DYNA PROP> 21.04580 -998.49422 250.04038 2.32707 92.11533 DYNA INTERN> 81.25676 117.02994 0.00000 38.25345 26.77683 DYNA EXTERN> -163.26911 -1196.18424 0.00000 -147.71755 0.00000 DYNA PRESS> 0.00000 -61.41022 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 -1001.29816 232.02696 -1233.32512 281.01390 DYNA PROP> 19.83092 -998.68234 238.47476 2.61583 295.97775 DYNA INTERN> 77.65692 109.64189 0.00000 44.55088 33.08612 DYNA EXTERN> -175.06834 -1169.81850 0.00000 -153.37409 0.00000 DYNA PRESS> 0.00000 -197.31850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.29816 232.02696 -1233.32512 281.01390 DYNA PROP> 19.83092 -998.47902 238.47476 2.81914 295.97775 DYNA INTERN> 77.65692 109.64189 0.00000 44.55088 33.08612 DYNA EXTERN> -175.06834 -1169.81850 0.00000 -153.37409 0.00000 DYNA PRESS> 0.00000 -197.31850 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 -1000.65950 231.34646 -1232.00596 280.18973 DYNA PROP> 21.49668 -998.71403 238.56421 1.94548 739.73394 DYNA INTERN> 89.61380 113.93257 0.00000 33.47870 30.80140 DYNA EXTERN> -181.10340 -1164.86085 0.00000 -153.86818 0.00000 DYNA PRESS> 0.00000 -493.15596 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 -1000.96878 243.11893 -1244.08771 294.44768 DYNA PROP> 20.57865 -998.68426 249.98009 2.28452 180.67957 DYNA INTERN> 78.19674 110.02216 0.00000 42.92694 32.04299 DYNA EXTERN> -174.96803 -1178.29282 0.00000 -154.01571 0.00000 DYNA PRESS> 0.00000 -120.45305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04743 OLD TEMPERATURE - 294.4477 NEW TEMPERATURE - 323.0439 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8362884 VELOCITY : 7.29926084E-14 3.17453919E-14 1.58703826E-02 ANGULAR MOMENTUM : 428.05405 351.40939 9.17954768E-10 KINETIC ENERGY : 0.44293255 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.39062 265.69709 -1244.08771 321.79268 DYNA PROP> 20.57865 -976.10087 272.56446 2.28975 183.65151 DYNA INTERN> 78.19674 110.02216 0.00000 42.92694 32.04299 DYNA EXTERN> -174.96803 -1178.29282 0.00000 -154.01571 0.00000 DYNA PRESS> 0.00000 -122.43434 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 -977.29979 241.74078 -1219.04057 292.77857 DYNA PROP> 22.15223 -975.61244 249.60522 1.68735 463.47951 DYNA INTERN> 86.17986 127.00787 0.00000 36.58597 33.53659 DYNA EXTERN> -157.77493 -1192.79271 0.00000 -151.78321 0.00000 DYNA PRESS> 0.00000 -308.98634 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 -977.97469 263.32140 -1241.29609 318.91542 DYNA PROP> 20.94781 -975.55090 270.76487 2.42379 470.80630 DYNA INTERN> 76.89692 117.83678 0.00000 45.47083 32.83181 DYNA EXTERN> -173.88364 -1190.97398 0.00000 -149.47481 0.00000 DYNA PRESS> 0.00000 -313.87087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97765 OLD TEMPERATURE - 318.9154 NEW TEMPERATURE - 304.8181 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8354172 VELOCITY : -4.73904350E-15 -9.33338917E-16 3.18452088E-04 ANGULAR MOMENTUM : -90.247077 -77.554019 -9.37392163E-11 KINETIC ENERGY : 1.78340924E-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> 337600 675.20000 -989.64259 251.65350 -1241.29609 304.78412 DYNA PROP> 20.94781 -987.16652 259.09325 2.47607 469.32441 DYNA INTERN> 76.89692 117.83678 0.00000 45.47083 32.83181 DYNA EXTERN> -173.88364 -1190.97398 0.00000 -149.47481 0.00000 DYNA PRESS> 0.00000 -312.88294 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 -989.57831 241.69570 -1231.27401 292.72396 DYNA PROP> 21.77741 -987.42598 248.96732 2.15233 176.55084 DYNA INTERN> 92.43454 118.63167 0.00000 35.05092 28.65382 DYNA EXTERN> -173.68381 -1184.10785 0.00000 -148.25330 0.00000 DYNA PRESS> 0.00000 -117.70056 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 -989.83475 242.89894 -1232.73369 294.18124 DYNA PROP> 21.25433 -987.48002 250.05001 2.35473 372.71815 DYNA INTERN> 88.92978 108.94284 0.00000 35.67813 38.22114 DYNA EXTERN> -177.11710 -1173.52155 0.00000 -153.86692 0.00000 DYNA PRESS> 0.00000 -248.47877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99132 OLD TEMPERATURE - 294.1812 NEW TEMPERATURE - 289.0956 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8353163 VELOCITY : 5.64018526E-15 3.09092758E-16 -2.57612726E-04 ANGULAR MOMENTUM : -96.494685 -77.294742 -4.11242633E-13 KINETIC ENERGY : 1.16707142E-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> 337800 675.60000 -994.06418 238.66951 -1232.73369 289.05887 DYNA PROP> 21.25433 -991.68038 245.81885 2.38380 372.10757 DYNA INTERN> 88.92978 108.94284 0.00000 35.67813 38.22114 DYNA EXTERN> -177.11710 -1173.52155 0.00000 -153.86692 0.00000 DYNA PRESS> 0.00000 -248.07171 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 -993.44632 239.72628 -1233.17261 290.33876 DYNA PROP> 21.28947 -991.88972 247.38849 1.55660 116.67620 DYNA INTERN> 72.11697 118.13035 0.00000 34.87737 36.68591 DYNA EXTERN> -169.85264 -1169.77777 0.00000 -155.35280 0.00000 DYNA PRESS> 0.00000 -77.78413 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 -993.99765 245.67320 -1239.67084 297.54122 DYNA PROP> 20.97171 -991.85739 252.87182 2.14025 220.09842 DYNA INTERN> 68.88304 119.10190 0.00000 37.67782 39.56979 DYNA EXTERN> -182.37384 -1167.97018 0.00000 -154.55938 0.00000 DYNA PRESS> 0.00000 -146.73228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.75872 245.82624 -1238.58496 297.72657 AVER PROP> 20.88454 -990.41861 252.84807 2.34011 258.10311 AVER INTERN> 78.88835 113.96160 0.00000 38.87790 33.62002 AVER EXTERN> -170.31427 -1181.62017 0.00000 -151.99838 0.00000 AVER PRESS> 0.00000 -172.06874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 676.00000 8.52589 9.95806 9.21157 12.06047 FLUC PROP> 0.60856 8.56768 9.88818 0.39279 234.37707 FLUC INTERN> 5.97576 7.00381 0.00000 4.16334 3.98836 FLUC EXTERN> 7.31043 8.32775 0.00000 2.69364 0.00000 FLUC PRESS> 0.00000 156.25138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19357949E-02 1.19357949E-02 E AT STEP 0 : -996.39248 -996.39248 CORR. COEFFICIENT : 0.40215834 0.40215834 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.99765 245.67320 -1239.67084 297.54122 DYNA PROP> 20.97171 -991.36876 252.87182 2.62889 220.09842 DYNA INTERN> 68.88304 119.10190 0.00000 37.67782 39.56979 DYNA EXTERN> -182.37384 -1167.97018 0.00000 -154.55938 0.00000 DYNA PRESS> 0.00000 -146.73228 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 -994.06778 250.23336 -1244.30114 303.06415 DYNA PROP> 21.30398 -991.79490 257.39974 2.27289 542.47406 DYNA INTERN> 88.34096 109.47291 0.00000 39.73452 36.78534 DYNA EXTERN> -186.02896 -1180.13195 0.00000 -152.47397 0.00000 DYNA PRESS> 0.00000 -361.64937 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 -994.33462 247.82723 -1242.16186 300.15003 DYNA PROP> 20.59457 -991.78047 254.70095 2.55415 430.04695 DYNA INTERN> 82.31507 119.88217 0.00000 32.65571 30.50692 DYNA EXTERN> -176.38429 -1179.88911 0.00000 -151.24832 0.00000 DYNA PRESS> 0.00000 -286.69797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.33462 247.82723 -1242.16186 300.15003 DYNA PROP> 20.59457 -992.19578 254.70095 2.13884 430.04695 DYNA INTERN> 82.31507 119.88217 0.00000 32.65571 30.50692 DYNA EXTERN> -176.38429 -1179.88911 0.00000 -151.24832 0.00000 DYNA PRESS> 0.00000 -286.69797 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 -994.55472 255.22107 -1249.77579 309.10490 DYNA PROP> 20.89526 -991.72589 262.07744 2.82883 450.43412 DYNA INTERN> 85.34889 107.97577 0.00000 32.48334 28.79566 DYNA EXTERN> -170.41393 -1181.48936 0.00000 -152.47617 0.00000 DYNA PRESS> 0.00000 -300.28941 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 -993.93634 232.01186 -1225.94821 280.99562 DYNA PROP> 21.58708 -991.70615 239.37530 2.23019 -280.52401 DYNA INTERN> 79.42981 119.90430 0.00000 36.54649 37.26203 DYNA EXTERN> -172.66177 -1177.35928 0.00000 -149.06977 0.00000 DYNA PRESS> 0.00000 187.01601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.93634 232.01186 -1225.94821 280.99562 DYNA PROP> 21.58708 -990.51429 239.37530 3.42206 -280.52401 DYNA INTERN> 79.42981 119.90430 0.00000 36.54649 37.26203 DYNA EXTERN> -172.66177 -1177.35928 0.00000 -149.06977 0.00000 DYNA PRESS> 0.00000 187.01601 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 -993.99288 247.09699 -1241.08987 299.26562 DYNA PROP> 20.38448 -991.58719 254.23280 2.40568 362.97914 DYNA INTERN> 74.82860 120.85137 0.00000 31.41009 39.09621 DYNA EXTERN> -183.70023 -1171.28087 0.00000 -152.29504 0.00000 DYNA PRESS> 0.00000 -241.98609 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 -994.13900 256.70725 -1250.84626 310.90485 DYNA PROP> 20.43709 -991.54645 263.45798 2.59256 322.69401 DYNA INTERN> 71.27775 107.91539 0.00000 31.68869 41.80958 DYNA EXTERN> -172.66556 -1180.86470 0.00000 -150.00740 0.00000 DYNA PRESS> 0.00000 -215.12934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.13900 256.70725 -1250.84626 310.90485 DYNA PROP> 20.43709 -990.55653 263.45798 3.58247 322.69401 DYNA INTERN> 71.27775 107.91539 0.00000 31.68869 41.80958 DYNA EXTERN> -172.66556 -1180.86470 0.00000 -150.00740 0.00000 DYNA PRESS> 0.00000 -215.12934 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 -993.98983 249.44577 -1243.43561 302.11028 DYNA PROP> 20.67318 -991.53964 256.28652 2.45019 46.42513 DYNA INTERN> 77.87273 100.15410 0.00000 39.19345 31.08473 DYNA EXTERN> -173.49628 -1169.29411 0.00000 -148.95022 0.00000 DYNA PRESS> 0.00000 -30.95008 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 -993.75163 252.16158 -1245.91320 305.39946 DYNA PROP> 21.62568 -991.46516 259.15133 2.28646 589.05347 DYNA INTERN> 83.50694 95.98035 0.00000 49.82744 35.89822 DYNA EXTERN> -185.16421 -1176.31509 0.00000 -149.64685 0.00000 DYNA PRESS> 0.00000 -392.70231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.75163 252.16158 -1245.91320 305.39946 DYNA PROP> 21.62568 -990.91850 259.15133 2.83313 589.05347 DYNA INTERN> 83.50694 95.98035 0.00000 49.82744 35.89822 DYNA EXTERN> -185.16421 -1176.31509 0.00000 -149.64685 0.00000 DYNA PRESS> 0.00000 -392.70231 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 -994.25768 263.19484 -1257.45252 318.76214 DYNA PROP> 20.69730 -991.43506 269.81962 2.82261 136.94122 DYNA INTERN> 84.36780 102.06666 0.00000 39.58875 36.47927 DYNA EXTERN> -184.19920 -1190.66979 0.00000 -145.08601 0.00000 DYNA PRESS> 0.00000 -91.29415 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 -992.71868 236.51934 -1229.23802 286.45475 DYNA PROP> 21.91319 -991.47292 244.30887 1.24576 -462.36781 DYNA INTERN> 87.02905 117.23286 0.00000 35.13983 41.54089 DYNA EXTERN> -168.60992 -1198.25751 0.00000 -143.31322 0.00000 DYNA PRESS> 0.00000 308.24521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.97778 245.51518 -1239.49296 297.34984 AVER PROP> 21.10007 -991.62327 252.58130 2.35452 246.50537 AVER INTERN> 80.14383 113.52900 0.00000 37.22740 36.51239 AVER EXTERN> -177.77326 -1179.26420 0.00000 -149.86812 0.00000 AVER PRESS> 0.00000 -164.33691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 678.00000 0.40054 9.25085 9.45616 11.20395 FLUC PROP> 0.64401 0.12963 9.02556 0.40583 279.17182 FLUC INTERN> 6.39031 7.55742 0.00000 4.81454 4.04348 FLUC EXTERN> 6.88370 6.08822 0.00000 2.56321 0.00000 FLUC PRESS> 0.00000 186.11455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.07578484E-04 4.07578484E-04 E AT STEP 0 : -991.82726 -991.82726 CORR. COEFFICIENT : 0.90763795 0.90763795 VELOCITIES HAVE BEEN SCALED - 0.99211 OLD TEMPERATURE - 286.4547 NEW TEMPERATURE - 281.9522 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.6492734 VELOCITY : 4.73512934E-15 -1.41608170E-14 3.73363476E-03 ANGULAR MOMENTUM : -236.98901 101.26309 4.47380448E-10 KINETIC ENERGY : 2.45146937E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.71037 232.52766 -1229.23802 281.62031 DYNA PROP> 21.91319 -994.11295 240.31639 2.59742 -462.82250 DYNA INTERN> 87.02905 117.23286 0.00000 35.13983 41.54089 DYNA EXTERN> -168.60992 -1198.25751 0.00000 -143.31322 0.00000 DYNA PRESS> 0.00000 308.54833 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 -998.04444 252.91804 -1250.96248 306.31564 DYNA PROP> 20.77693 -995.50057 259.66429 2.54387 458.26933 DYNA INTERN> 76.14255 116.96623 0.00000 34.35024 31.05518 DYNA EXTERN> -175.37361 -1187.42249 0.00000 -146.68059 0.00000 DYNA PRESS> 0.00000 -305.51289 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 -997.54122 238.94513 -1236.48634 289.39268 DYNA PROP> 21.53225 -995.60755 246.07677 1.93366 932.90797 DYNA INTERN> 86.29008 118.82881 0.00000 43.31603 35.35816 DYNA EXTERN> -193.43167 -1179.94672 0.00000 -146.90104 0.00000 DYNA PRESS> 0.00000 -621.93865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54122 238.94513 -1236.48634 289.39268 DYNA PROP> 21.53225 -993.62597 246.07677 3.91525 932.90797 DYNA INTERN> 86.29008 118.82881 0.00000 43.31603 35.35816 DYNA EXTERN> -193.43167 -1179.94672 0.00000 -146.90104 0.00000 DYNA PRESS> 0.00000 -621.93865 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 -997.94531 241.41764 -1239.36295 292.38720 DYNA PROP> 20.97265 -995.62755 248.27999 2.31776 328.76064 DYNA INTERN> 83.43218 116.36563 0.00000 38.09022 32.80738 DYNA EXTERN> -186.35789 -1175.37287 0.00000 -148.32760 0.00000 DYNA PRESS> 0.00000 -219.17376 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 -998.13016 255.38499 -1253.51514 309.30342 DYNA PROP> 20.36841 -995.64719 261.98872 2.48297 327.86908 DYNA INTERN> 73.25282 114.33359 0.00000 41.63965 34.63666 DYNA EXTERN> -178.48967 -1188.82982 0.00000 -150.05838 0.00000 DYNA PRESS> 0.00000 -218.57938 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> 339400 678.80000 -998.13016 255.38499 -1253.51514 309.30342 DYNA PROP> 20.36841 -994.00838 261.98872 4.12177 327.86908 DYNA INTERN> 73.25282 114.33359 0.00000 41.63965 34.63666 DYNA EXTERN> -178.48967 -1188.82982 0.00000 -150.05838 0.00000 DYNA PRESS> 0.00000 -218.57938 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 -997.95590 251.28180 -1249.23771 304.33395 DYNA PROP> 21.04768 -995.57955 258.04853 2.37635 451.81370 DYNA INTERN> 80.08702 115.17133 0.00000 36.44763 39.94894 DYNA EXTERN> -189.93365 -1182.21222 0.00000 -148.74677 0.00000 DYNA PRESS> 0.00000 -301.20914 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 -997.43399 247.20330 -1244.63728 299.39436 DYNA PROP> 21.42542 -995.57939 254.57013 1.85459 267.13743 DYNA INTERN> 80.16894 116.79037 0.00000 29.06517 38.04292 DYNA EXTERN> -174.53521 -1186.45103 0.00000 -147.71845 0.00000 DYNA PRESS> 0.00000 -178.09162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.43399 247.20330 -1244.63728 299.39436 DYNA PROP> 21.42542 -995.46832 254.57013 1.96567 267.13743 DYNA INTERN> 80.16894 116.79037 0.00000 29.06517 38.04292 DYNA EXTERN> -174.53521 -1186.45103 0.00000 -147.71845 0.00000 DYNA PRESS> 0.00000 -178.09162 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 -998.35937 267.30313 -1265.66250 323.73779 DYNA PROP> 19.58723 -995.49426 273.66092 2.86512 393.66616 DYNA INTERN> 63.54959 113.14358 0.00000 34.89784 36.94183 DYNA EXTERN> -186.54597 -1180.79357 0.00000 -146.85579 0.00000 DYNA PRESS> 0.00000 -262.44411 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 -997.60022 244.69495 -1242.29517 296.35644 DYNA PROP> 21.54649 -995.63154 251.68557 1.96868 299.29936 DYNA INTERN> 82.67314 109.83358 0.00000 35.34985 36.35950 DYNA EXTERN> -175.32972 -1181.50071 0.00000 -149.68082 0.00000 DYNA PRESS> 0.00000 -199.53290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60022 244.69495 -1242.29517 296.35644 DYNA PROP> 21.54649 -994.32895 251.68557 3.27127 299.29936 DYNA INTERN> 82.67314 109.83358 0.00000 35.34985 36.35950 DYNA EXTERN> -175.32972 -1181.50071 0.00000 -149.68082 0.00000 DYNA PRESS> 0.00000 -199.53290 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 -997.78877 241.12754 -1238.91631 292.03586 DYNA PROP> 21.14522 -995.63520 247.97028 2.15356 39.18824 DYNA INTERN> 82.91722 112.51939 0.00000 39.99320 34.57457 DYNA EXTERN> -174.33071 -1186.84047 0.00000 -147.74950 0.00000 DYNA PRESS> 0.00000 -26.12549 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 -997.61610 246.29176 -1243.90787 298.29038 DYNA PROP> 20.30858 -995.57659 253.07661 2.03951 502.23146 DYNA INTERN> 72.13903 122.63730 0.00000 32.37956 36.24698 DYNA EXTERN> -185.28578 -1171.32404 0.00000 -150.70092 0.00000 DYNA PRESS> 0.00000 -334.82097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.87264 245.76549 -1243.63812 297.65299 AVER PROP> 20.89759 -995.59270 252.60574 2.27994 252.70557 AVER INTERN> 77.74921 113.73977 0.00000 37.97936 36.71486 AVER EXTERN> -177.87341 -1183.90230 0.00000 -148.04561 0.00000 AVER PRESS> 0.00000 -168.47038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 680.00000 0.36352 8.87944 9.09807 10.75412 FLUC PROP> 0.63794 0.07045 8.67846 0.39240 277.79062 FLUC INTERN> 6.20252 7.15686 0.00000 4.58473 4.34646 FLUC EXTERN> 7.55919 5.90018 0.00000 1.70176 0.00000 FLUC PRESS> 0.00000 185.19375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82340211E-05 1.82340211E-05 E AT STEP 0 : -995.60183 -995.60183 CORR. COEFFICIENT : 7.47188011E-02 7.47188011E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61610 246.29176 -1243.90787 298.29038 DYNA PROP> 20.30858 -998.18163 253.07661 -0.56553 502.23146 DYNA INTERN> 72.13903 122.63730 0.00000 32.37956 36.24698 DYNA EXTERN> -185.28578 -1171.32404 0.00000 -150.70092 0.00000 DYNA PRESS> 0.00000 -334.82097 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 -997.74436 243.63912 -1241.38348 295.07769 DYNA PROP> 20.79544 -995.52114 250.25184 2.22321 224.03079 DYNA INTERN> 78.33580 111.42238 0.00000 36.85931 36.88710 DYNA EXTERN> -179.22659 -1174.06380 0.00000 -151.59769 0.00000 DYNA PRESS> 0.00000 -149.35386 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 -997.54406 235.18104 -1232.72510 284.83389 DYNA PROP> 20.74181 -995.53098 241.94419 2.01308 115.96269 DYNA INTERN> 74.61210 126.13669 0.00000 45.13156 37.51724 DYNA EXTERN> -172.72018 -1190.07380 0.00000 -153.32870 0.00000 DYNA PRESS> 0.00000 -77.30846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54406 235.18104 -1232.72510 284.83389 DYNA PROP> 20.74181 -995.02256 241.94419 2.52149 115.96269 DYNA INTERN> 74.61210 126.13669 0.00000 45.13156 37.51724 DYNA EXTERN> -172.72018 -1190.07380 0.00000 -153.32870 0.00000 DYNA PRESS> 0.00000 -77.30846 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 -997.94845 245.09662 -1243.04507 296.84291 DYNA PROP> 20.36505 -995.50362 251.53315 2.44483 746.51802 DYNA INTERN> 75.89203 105.01522 0.00000 41.01624 34.45388 DYNA EXTERN> -171.41136 -1176.00084 0.00000 -152.01025 0.00000 DYNA PRESS> 0.00000 -497.67868 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 -997.63831 246.91350 -1244.55182 299.04339 DYNA PROP> 20.59462 -995.53849 253.72085 2.09982 400.63537 DYNA INTERN> 75.50929 115.92580 0.00000 34.98780 37.31596 DYNA EXTERN> -171.37535 -1188.80864 0.00000 -148.10667 0.00000 DYNA PRESS> 0.00000 -267.09025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340400 680.80000 -997.63831 246.91350 -1244.55182 299.04339 DYNA PROP> 20.59462 -995.49959 253.72085 2.13872 400.63537 DYNA INTERN> 75.50929 115.92580 0.00000 34.98780 37.31596 DYNA EXTERN> -171.37535 -1188.80864 0.00000 -148.10667 0.00000 DYNA PRESS> 0.00000 -267.09025 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 -997.72240 243.55356 -1241.27596 294.97407 DYNA PROP> 20.32674 -995.48344 250.21117 2.23895 19.51594 DYNA INTERN> 73.05272 116.55622 0.00000 36.38928 38.19252 DYNA EXTERN> -175.72068 -1182.27086 0.00000 -147.47516 0.00000 DYNA PRESS> 0.00000 -13.01062 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 -997.70292 247.25890 -1244.96182 299.46171 DYNA PROP> 21.12755 -995.53609 254.24383 2.16683 168.59312 DYNA INTERN> 79.12190 108.89126 0.00000 41.81794 32.40664 DYNA EXTERN> -173.48214 -1187.03053 0.00000 -146.68689 0.00000 DYNA PRESS> 0.00000 -112.39541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70292 247.25890 -1244.96182 299.46171 DYNA PROP> 21.12755 -995.76875 254.24383 1.93417 168.59312 DYNA INTERN> 79.12190 108.89126 0.00000 41.81794 32.40664 DYNA EXTERN> -173.48214 -1187.03053 0.00000 -146.68689 0.00000 DYNA PRESS> 0.00000 -112.39541 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 -997.65730 248.12619 -1245.78349 300.51210 DYNA PROP> 21.47654 -995.38229 255.15235 2.27500 -81.99469 DYNA INTERN> 75.99774 117.98629 0.00000 40.73794 36.46242 DYNA EXTERN> -184.06110 -1188.72447 0.00000 -144.18229 0.00000 DYNA PRESS> 0.00000 54.66313 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 -997.45136 236.91919 -1234.37055 286.93901 DYNA PROP> 21.00511 -995.45062 244.07025 2.00075 28.26038 DYNA INTERN> 72.63333 128.24847 0.00000 40.87561 39.60723 DYNA EXTERN> -181.65783 -1188.16847 0.00000 -145.90889 0.00000 DYNA PRESS> 0.00000 -18.84025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45136 236.91919 -1234.37055 286.93901 DYNA PROP> 21.00511 -995.16485 244.07025 2.28651 28.26038 DYNA INTERN> 72.63333 128.24847 0.00000 40.87561 39.60723 DYNA EXTERN> -181.65783 -1188.16847 0.00000 -145.90889 0.00000 DYNA PRESS> 0.00000 -18.84025 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 -998.21406 252.63757 -1250.85163 305.97595 DYNA PROP> 19.84108 -995.44914 258.97385 2.76492 435.98441 DYNA INTERN> 64.88074 111.21713 0.00000 46.08732 34.17641 DYNA EXTERN> -189.47192 -1168.11865 0.00000 -149.62267 0.00000 DYNA PRESS> 0.00000 -290.65627 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 -998.28726 257.75058 -1256.03784 312.16845 DYNA PROP> 20.36468 -995.57044 264.33110 2.71682 593.10719 DYNA INTERN> 76.49244 109.44094 0.00000 41.19858 38.52316 DYNA EXTERN> -179.56269 -1192.57866 0.00000 -149.55162 0.00000 DYNA PRESS> 0.00000 -395.40479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.76123 244.51050 -1242.27173 296.13305 AVER PROP> 20.69474 -995.50927 251.26390 2.25195 264.40318 AVER INTERN> 75.08975 114.34905 0.00000 40.43727 36.92297 AVER EXTERN> -179.05876 -1181.03361 0.00000 -148.97841 0.00000 AVER PRESS> 0.00000 -176.26879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 682.00000 0.32820 8.56684 8.76106 10.37552 FLUC PROP> 0.59365 0.06040 8.38537 0.35643 241.50426 FLUC INTERN> 5.68565 6.91678 0.00000 4.19282 3.98548 FLUC EXTERN> 7.84729 6.94470 0.00000 2.66678 0.00000 FLUC PRESS> 0.00000 161.00284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.81579924E-05 6.81579924E-05 E AT STEP 0 : -995.54339 -995.54339 CORR. COEFFICIENT : 0.32576565 0.32576565 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28726 257.75058 -1256.03784 312.16845 DYNA PROP> 20.36468 -997.33492 264.33110 0.95234 593.10719 DYNA INTERN> 76.49244 109.44094 0.00000 41.19858 38.52316 DYNA EXTERN> -179.56269 -1192.57866 0.00000 -149.55162 0.00000 DYNA PRESS> 0.00000 -395.40479 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 -998.10210 244.34089 -1242.44299 295.92762 DYNA PROP> 20.39869 -995.50610 251.12058 2.59600 23.87682 DYNA INTERN> 72.22067 116.90227 0.00000 41.29426 36.31875 DYNA EXTERN> -178.40921 -1184.22495 0.00000 -146.54478 0.00000 DYNA PRESS> 0.00000 -15.91788 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 -998.35704 243.49764 -1241.85468 294.90635 DYNA PROP> 20.09867 -995.51748 250.11210 2.83956 477.42170 DYNA INTERN> 69.72006 124.20949 0.00000 35.95241 35.20412 DYNA EXTERN> -183.19847 -1175.96230 0.00000 -147.77999 0.00000 DYNA PRESS> 0.00000 -318.28113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341200 682.40000 -998.35704 243.49764 -1241.85468 294.90635 DYNA PROP> 20.09867 -996.18478 250.11210 2.17226 477.42170 DYNA INTERN> 69.72006 124.20949 0.00000 35.95241 35.20412 DYNA EXTERN> -183.19847 -1175.96230 0.00000 -147.77999 0.00000 DYNA PRESS> 0.00000 -318.28113 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 -997.01051 245.33592 -1242.34643 297.13274 DYNA PROP> 22.13909 -995.45000 253.23685 1.56051 337.48835 DYNA INTERN> 79.78681 119.51475 0.00000 31.42234 31.14849 DYNA EXTERN> -175.61190 -1183.70968 0.00000 -144.89726 0.00000 DYNA PRESS> 0.00000 -224.99224 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 -997.68343 237.26624 -1234.94967 287.35934 DYNA PROP> 21.03405 -995.35213 244.21151 2.33130 99.74893 DYNA INTERN> 81.99073 106.40808 0.00000 38.92004 30.88435 DYNA EXTERN> -169.80990 -1181.94456 0.00000 -141.39841 0.00000 DYNA PRESS> 0.00000 -66.49929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68343 237.26624 -1234.94967 287.35934 DYNA PROP> 21.03405 -992.46981 244.21151 5.21362 99.74893 DYNA INTERN> 81.99073 106.40808 0.00000 38.92004 30.88435 DYNA EXTERN> -169.80990 -1181.94456 0.00000 -141.39841 0.00000 DYNA PRESS> 0.00000 -66.49929 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 -997.06262 228.88184 -1225.94446 277.20477 DYNA PROP> 22.10732 -995.54512 236.48638 1.51750 416.36793 DYNA INTERN> 86.26398 116.44717 0.00000 36.33010 34.74267 DYNA EXTERN> -176.63825 -1175.69867 0.00000 -147.39146 0.00000 DYNA PRESS> 0.00000 -277.57862 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 -998.38286 253.74681 -1252.12966 307.31938 DYNA PROP> 20.54441 -995.49217 260.47549 2.89069 702.80632 DYNA INTERN> 76.56502 118.48568 0.00000 39.28627 26.89015 DYNA EXTERN> -184.45195 -1177.56791 0.00000 -151.33692 0.00000 DYNA PRESS> 0.00000 -468.53755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38286 253.74681 -1252.12966 307.31938 DYNA PROP> 20.54441 -995.20514 260.47549 3.17772 702.80632 DYNA INTERN> 76.56502 118.48568 0.00000 39.28627 26.89015 DYNA EXTERN> -184.45195 -1177.56791 0.00000 -151.33692 0.00000 DYNA PRESS> 0.00000 -468.53755 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 -998.00265 240.93877 -1238.94142 291.80723 DYNA PROP> 20.68548 -995.58795 248.26924 2.41470 222.48135 DYNA INTERN> 72.98316 126.61409 0.00000 40.21268 34.68114 DYNA EXTERN> -175.80596 -1186.22033 0.00000 -151.40620 0.00000 DYNA PRESS> 0.00000 -148.32090 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 -997.47419 235.26542 -1232.73961 284.93609 DYNA PROP> 21.86395 -995.67161 243.08760 1.80257 87.98454 DYNA INTERN> 78.77183 121.32313 0.00000 40.63237 32.63311 DYNA EXTERN> -176.37915 -1177.93216 0.00000 -151.78875 0.00000 DYNA PRESS> 0.00000 -58.65636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47419 235.26542 -1232.73961 284.93609 DYNA PROP> 21.86395 -995.85003 243.08760 1.62416 87.98454 DYNA INTERN> 78.77183 121.32313 0.00000 40.63237 32.63311 DYNA EXTERN> -176.37915 -1177.93216 0.00000 -151.78875 0.00000 DYNA PRESS> 0.00000 -58.65636 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 -998.28023 245.42489 -1243.70511 297.24048 DYNA PROP> 20.30733 -995.61687 252.29166 2.66336 452.92635 DYNA INTERN> 70.85978 120.28730 0.00000 39.08463 31.42049 DYNA EXTERN> -180.82923 -1171.30194 0.00000 -153.22615 0.00000 DYNA PRESS> 0.00000 -301.95090 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 -997.65698 243.39007 -1241.04705 294.77606 DYNA PROP> 20.86796 -995.42919 250.54543 2.22780 21.84892 DYNA INTERN> 83.89691 108.30218 0.00000 37.69943 38.92796 DYNA EXTERN> -173.32637 -1193.05798 0.00000 -143.48918 0.00000 DYNA PRESS> 0.00000 -14.56595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.87243 244.37517 -1242.24760 295.96914 AVER PROP> 20.93157 -995.51372 251.44962 2.35871 251.19052 AVER INTERN> 76.87069 113.63640 0.00000 41.24550 34.18000 AVER EXTERN> -180.10006 -1180.02439 0.00000 -148.05574 0.00000 AVER PRESS> 0.00000 -167.46035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 684.00000 0.42625 8.71794 8.98582 10.55852 FLUC PROP> 0.66307 0.10106 8.45953 0.44853 241.33156 FLUC INTERN> 5.79683 6.89629 0.00000 4.45468 4.10806 FLUC EXTERN> 7.05962 7.01592 0.00000 3.70984 0.00000 FLUC PRESS> 0.00000 160.88771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.28056344E-04 -1.28056344E-04 E AT STEP 0 : -995.44963 -995.44963 CORR. COEFFICIENT : -0.36579095 -0.36579095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65698 243.39007 -1241.04705 294.77606 DYNA PROP> 20.86796 -993.63053 250.54543 4.02646 21.84892 DYNA INTERN> 83.89691 108.30218 0.00000 37.69943 38.92796 DYNA EXTERN> -173.32637 -1193.05798 0.00000 -143.48918 0.00000 DYNA PRESS> 0.00000 -14.56595 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 -998.06711 269.57409 -1267.64120 326.48821 DYNA PROP> 20.10345 -995.23029 276.24910 2.83682 400.53212 DYNA INTERN> 68.88497 119.48668 0.00000 36.77418 32.66541 DYNA EXTERN> -197.76205 -1184.71166 0.00000 -142.97873 0.00000 DYNA PRESS> 0.00000 -267.02141 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 -997.15199 238.02857 -1235.18055 288.28261 DYNA PROP> 21.72400 -995.29971 245.64918 1.85227 267.14421 DYNA INTERN> 84.18966 116.73041 0.00000 40.10788 32.47472 DYNA EXTERN> -179.94029 -1185.20939 0.00000 -143.53356 0.00000 DYNA PRESS> 0.00000 -178.09614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.15199 238.02857 -1235.18055 288.28261 DYNA PROP> 21.72400 -993.06541 245.64918 4.08658 267.14421 DYNA INTERN> 84.18966 116.73041 0.00000 40.10788 32.47472 DYNA EXTERN> -179.94029 -1185.20939 0.00000 -143.53356 0.00000 DYNA PRESS> 0.00000 -178.09614 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 -997.77040 234.96865 -1232.73905 284.57666 DYNA PROP> 21.01973 -995.29733 242.04301 2.47306 1057.79575 DYNA INTERN> 87.93522 121.86090 0.00000 30.46710 48.73987 DYNA EXTERN> -188.23015 -1188.49273 0.00000 -145.01925 0.00000 DYNA PRESS> 0.00000 -705.19717 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 -997.89129 231.01214 -1228.90343 279.78483 DYNA PROP> 20.79909 -995.42045 238.02414 2.47084 649.20448 DYNA INTERN> 75.51130 128.82796 0.00000 39.10630 41.20332 DYNA EXTERN> -186.68783 -1176.42043 0.00000 -150.44406 0.00000 DYNA PRESS> 0.00000 -432.80299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89129 231.01214 -1228.90343 279.78483 DYNA PROP> 20.79909 -994.79495 238.02414 3.09634 649.20448 DYNA INTERN> 75.51130 128.82796 0.00000 39.10630 41.20332 DYNA EXTERN> -186.68783 -1176.42043 0.00000 -150.44406 0.00000 DYNA PRESS> 0.00000 -432.80299 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 -998.85171 256.32674 -1255.17844 310.44400 DYNA PROP> 19.89733 -995.43432 262.43557 3.41739 713.52173 DYNA INTERN> 72.71942 110.61953 0.00000 42.33778 36.50131 DYNA EXTERN> -175.63268 -1191.99639 0.00000 -149.72742 0.00000 DYNA PRESS> 0.00000 -475.68115 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 -998.16584 251.98886 -1250.15470 305.19029 DYNA PROP> 21.22855 -995.43582 258.78984 2.73002 133.54300 DYNA INTERN> 84.32898 105.56155 0.00000 43.45732 33.00319 DYNA EXTERN> -174.17028 -1192.27139 0.00000 -150.06407 0.00000 DYNA PRESS> 0.00000 -89.02867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16584 251.98886 -1250.15470 305.19029 DYNA PROP> 21.22855 -997.18001 258.78984 0.98583 133.54300 DYNA INTERN> 84.32898 105.56155 0.00000 43.45732 33.00319 DYNA EXTERN> -174.17028 -1192.27139 0.00000 -150.06407 0.00000 DYNA PRESS> 0.00000 -89.02867 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 -997.56179 251.42479 -1248.98659 304.50713 DYNA PROP> 21.28384 -995.55405 258.67290 2.00774 -153.05637 DYNA INTERN> 71.56043 111.78823 0.00000 41.52381 43.81755 DYNA EXTERN> -178.79938 -1188.88976 0.00000 -149.98746 0.00000 DYNA PRESS> 0.00000 102.03758 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 -997.99138 248.77480 -1246.76618 301.29765 DYNA PROP> 20.19367 -995.53131 255.50335 2.46007 -25.74082 DYNA INTERN> 76.96253 115.29566 0.00000 40.57138 38.51134 DYNA EXTERN> -181.63355 -1184.99183 0.00000 -151.48171 0.00000 DYNA PRESS> 0.00000 17.16054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.99138 248.77480 -1246.76618 301.29765 DYNA PROP> 20.19367 -994.66431 255.50335 3.32707 -25.74082 DYNA INTERN> 76.96253 115.29566 0.00000 40.57138 38.51134 DYNA EXTERN> -181.63355 -1184.99183 0.00000 -151.48171 0.00000 DYNA PRESS> 0.00000 17.16054 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 -997.93088 250.57466 -1248.50554 303.47751 DYNA PROP> 20.32187 -995.50631 257.40095 2.42457 35.48751 DYNA INTERN> 80.97132 108.23529 0.00000 36.40833 32.71318 DYNA EXTERN> -187.12490 -1169.64711 0.00000 -150.06166 0.00000 DYNA PRESS> 0.00000 -23.65834 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 -997.95177 244.44344 -1242.39521 296.05183 DYNA PROP> 20.65746 -995.48604 251.14168 2.46574 224.16597 DYNA INTERN> 77.64829 114.95605 0.00000 40.57708 36.34984 DYNA EXTERN> -181.49722 -1184.11560 0.00000 -146.31366 0.00000 DYNA PRESS> 0.00000 -149.44398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.77094 246.03717 -1243.80812 297.98204 AVER PROP> 20.92934 -995.42703 253.06845 2.34391 236.49613 AVER INTERN> 77.00215 114.94454 0.00000 41.18005 36.42120 AVER EXTERN> -181.58134 -1184.04469 0.00000 -147.73003 0.00000 AVER PRESS> 0.00000 -157.66409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 686.00000 0.35506 8.76085 8.98127 10.61050 FLUC PROP> 0.60810 0.10592 8.55360 0.37960 282.70238 FLUC INTERN> 6.10639 7.21410 0.00000 4.32640 4.14492 FLUC EXTERN> 7.47576 6.74922 0.00000 3.27672 0.00000 FLUC PRESS> 0.00000 188.46825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.71230315E-04 -2.71230315E-04 E AT STEP 0 : -995.29128 -995.29128 CORR. COEFFICIENT : -0.73920883 -0.73920883 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95177 244.44344 -1242.39521 296.05183 DYNA PROP> 20.65746 -994.37585 251.14168 3.57592 224.16597 DYNA INTERN> 77.64829 114.95605 0.00000 40.57708 36.34984 DYNA EXTERN> -181.49722 -1184.11560 0.00000 -146.31366 0.00000 DYNA PRESS> 0.00000 -149.44398 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 -998.29085 239.83431 -1238.12516 290.46959 DYNA PROP> 19.55057 -995.40503 246.13984 2.88583 306.49108 DYNA INTERN> 75.07097 108.29558 0.00000 48.66460 35.50270 DYNA EXTERN> -169.45215 -1191.38743 0.00000 -144.81945 0.00000 DYNA PRESS> 0.00000 -204.32739 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 -997.35519 243.96011 -1241.31530 295.46645 DYNA PROP> 21.27165 -995.47975 251.22349 1.87543 241.45802 DYNA INTERN> 76.27415 125.27196 0.00000 37.91099 30.99481 DYNA EXTERN> -182.62488 -1185.80809 0.00000 -143.33424 0.00000 DYNA PRESS> 0.00000 -160.97201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.35519 243.96011 -1241.31530 295.46645 DYNA PROP> 21.27165 -994.62198 251.22349 2.73320 241.45802 DYNA INTERN> 76.27415 125.27196 0.00000 37.91099 30.99481 DYNA EXTERN> -182.62488 -1185.80809 0.00000 -143.33424 0.00000 DYNA PRESS> 0.00000 -160.97201 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 -997.18929 243.93073 -1241.12003 295.43087 DYNA PROP> 20.95192 -995.46108 251.24635 1.72822 333.41722 DYNA INTERN> 79.19788 105.13144 0.00000 35.87082 40.20558 DYNA EXTERN> -172.23981 -1185.69043 0.00000 -143.59550 0.00000 DYNA PRESS> 0.00000 -222.27815 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 -997.56414 241.65642 -1239.22056 292.67639 DYNA PROP> 21.06884 -995.43144 248.75468 2.13269 200.59537 DYNA INTERN> 84.78676 109.60961 0.00000 47.37073 34.67990 DYNA EXTERN> -180.01975 -1189.48220 0.00000 -146.16561 0.00000 DYNA PRESS> 0.00000 -133.73024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56414 241.65642 -1239.22056 292.67639 DYNA PROP> 21.06884 -995.08108 248.75468 2.48306 200.59537 DYNA INTERN> 84.78676 109.60961 0.00000 47.37073 34.67990 DYNA EXTERN> -180.01975 -1189.48220 0.00000 -146.16561 0.00000 DYNA PRESS> 0.00000 -133.73024 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 -997.66657 248.91658 -1246.58315 301.46936 DYNA PROP> 20.36188 -995.44043 255.74857 2.22614 146.12340 DYNA INTERN> 73.02439 122.68764 0.00000 33.43572 37.13713 DYNA EXTERN> -180.16359 -1185.79006 0.00000 -146.91439 0.00000 DYNA PRESS> 0.00000 -97.41560 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 -997.87757 250.58275 -1248.46032 303.48731 DYNA PROP> 19.80822 -995.50683 257.01700 2.37074 50.41207 DYNA INTERN> 70.55031 115.70921 0.00000 41.71713 35.38464 DYNA EXTERN> -176.59133 -1186.02783 0.00000 -149.20245 0.00000 DYNA PRESS> 0.00000 -33.60805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87757 250.58275 -1248.46032 303.48731 DYNA PROP> 19.80822 -996.24196 257.01700 1.63561 50.41207 DYNA INTERN> 70.55031 115.70921 0.00000 41.71713 35.38464 DYNA EXTERN> -176.59133 -1186.02783 0.00000 -149.20245 0.00000 DYNA PRESS> 0.00000 -33.60805 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 -997.49993 232.86402 -1230.36395 282.02769 DYNA PROP> 20.85426 -995.57957 239.70381 1.92035 419.36567 DYNA INTERN> 82.20164 122.53140 0.00000 35.07014 37.39540 DYNA EXTERN> -170.85334 -1185.87569 0.00000 -150.83351 0.00000 DYNA PRESS> 0.00000 -279.57712 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 -997.36472 241.57596 -1238.94068 292.57895 DYNA PROP> 20.81232 -995.58121 248.71893 1.78350 438.40342 DYNA INTERN> 70.33174 120.37964 0.00000 36.83568 39.45315 DYNA EXTERN> -173.52194 -1180.10213 0.00000 -152.31683 0.00000 DYNA PRESS> 0.00000 -292.26895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.36472 241.57596 -1238.94068 292.57895 DYNA PROP> 20.81232 -995.31722 248.71893 2.04749 438.40342 DYNA INTERN> 70.33174 120.37964 0.00000 36.83568 39.45315 DYNA EXTERN> -173.52194 -1180.10213 0.00000 -152.31683 0.00000 DYNA PRESS> 0.00000 -292.26895 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 -997.75477 233.62880 -1231.38357 282.95394 DYNA PROP> 21.20284 -995.38452 240.43381 2.37025 391.14619 DYNA INTERN> 82.09332 109.40212 0.00000 38.43905 36.65130 DYNA EXTERN> -176.28909 -1173.35535 0.00000 -148.32493 0.00000 DYNA PRESS> 0.00000 -260.76413 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 -998.36748 264.23853 -1262.60600 320.02617 DYNA PROP> 20.33832 -995.44424 270.52047 2.92323 122.49654 DYNA INTERN> 70.00553 108.67343 0.00000 39.64391 31.29865 DYNA EXTERN> -180.82538 -1185.28022 0.00000 -146.12193 0.00000 DYNA PRESS> 0.00000 -81.66436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.73317 243.19679 -1240.92996 294.54198 AVER PROP> 20.58509 -995.47580 249.96933 2.25736 253.89622 AVER INTERN> 77.01257 112.19946 0.00000 40.55007 37.00291 AVER EXTERN> -178.13200 -1182.10404 0.00000 -147.45893 0.00000 AVER PRESS> 0.00000 -169.26415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 688.00000 0.35210 8.47421 8.70257 10.26334 FLUC PROP> 0.59529 0.06341 8.27532 0.38076 214.36646 FLUC INTERN> 5.95043 7.40016 0.00000 3.88524 4.07348 FLUC EXTERN> 6.66336 7.01365 0.00000 2.86487 0.00000 FLUC PRESS> 0.00000 142.91097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.57774357E-05 -3.57774357E-05 E AT STEP 0 : -995.45790 -995.45790 CORR. COEFFICIENT : -0.16286508 -0.16286508 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.36748 264.23853 -1262.60600 320.02617 DYNA PROP> 20.33832 -996.20461 270.52047 2.16286 122.49654 DYNA INTERN> 70.00553 108.67343 0.00000 39.64391 31.29865 DYNA EXTERN> -180.82538 -1185.28022 0.00000 -146.12193 0.00000 DYNA PRESS> 0.00000 -81.66436 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 -998.28549 241.46233 -1239.74781 292.44132 DYNA PROP> 20.38832 -995.29296 247.80431 2.99253 -45.10300 DYNA INTERN> 73.62122 101.38266 0.00000 41.31177 44.14736 DYNA EXTERN> -178.21396 -1176.90726 0.00000 -145.08960 0.00000 DYNA PRESS> 0.00000 30.06866 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 -998.18845 235.43631 -1233.62476 285.14306 DYNA PROP> 20.05783 -995.35272 241.79348 2.83574 270.97159 DYNA INTERN> 72.86942 113.47954 0.00000 47.32786 32.04166 DYNA EXTERN> -157.96781 -1198.10219 0.00000 -143.27324 0.00000 DYNA PRESS> 0.00000 -180.64773 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> 344200 688.40000 -998.18845 235.43631 -1233.62476 285.14306 DYNA PROP> 20.05783 -995.27139 241.79348 2.91707 270.97159 DYNA INTERN> 72.86942 113.47954 0.00000 47.32786 32.04166 DYNA EXTERN> -157.96781 -1198.10219 0.00000 -143.27324 0.00000 DYNA PRESS> 0.00000 -180.64773 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 -997.44938 233.99689 -1231.44627 283.39974 DYNA PROP> 20.99464 -995.41209 240.95930 2.03729 409.75783 DYNA INTERN> 84.44417 108.59247 0.00000 47.88504 37.66926 DYNA EXTERN> -183.99291 -1179.15611 0.00000 -146.88819 0.00000 DYNA PRESS> 0.00000 -273.17188 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 -996.98506 238.99566 -1235.98073 289.45389 DYNA PROP> 21.94576 -995.47936 246.44399 1.50571 553.42372 DYNA INTERN> 82.69437 129.53988 0.00000 35.05956 35.72531 DYNA EXTERN> -187.76200 -1180.44937 0.00000 -150.78848 0.00000 DYNA PRESS> 0.00000 -368.94915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98506 238.99566 -1235.98073 289.45389 DYNA PROP> 21.94576 -992.60818 246.44399 4.37688 553.42372 DYNA INTERN> 82.69437 129.53988 0.00000 35.05956 35.72531 DYNA EXTERN> -187.76200 -1180.44937 0.00000 -150.78848 0.00000 DYNA PRESS> 0.00000 -368.94915 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 -997.66503 238.20732 -1235.87235 288.49910 DYNA PROP> 20.63305 -995.46593 244.96973 2.19910 212.72283 DYNA INTERN> 76.98367 119.80939 0.00000 35.87437 36.78800 DYNA EXTERN> -177.79655 -1174.70918 0.00000 -152.82205 0.00000 DYNA PRESS> 0.00000 -141.81522 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 -997.98839 239.17929 -1237.16768 289.67627 DYNA PROP> 20.73834 -995.61444 245.64541 2.37395 297.83536 DYNA INTERN> 75.70653 106.17798 0.00000 46.19832 31.35810 DYNA EXTERN> -155.59197 -1188.74352 0.00000 -152.27312 0.00000 DYNA PRESS> 0.00000 -198.55691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98839 239.17929 -1237.16768 289.67627 DYNA PROP> 20.73834 -995.49441 245.64541 2.49398 297.83536 DYNA INTERN> 75.70653 106.17798 0.00000 46.19832 31.35810 DYNA EXTERN> -155.59197 -1188.74352 0.00000 -152.27312 0.00000 DYNA PRESS> 0.00000 -198.55691 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 -997.62709 235.79020 -1233.41729 285.57166 DYNA PROP> 20.86313 -995.46323 242.57357 2.16386 506.16732 DYNA INTERN> 71.05871 115.21697 0.00000 44.80668 39.84192 DYNA EXTERN> -183.88144 -1172.27010 0.00000 -148.19003 0.00000 DYNA PRESS> 0.00000 -337.44488 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 -998.03101 256.84956 -1254.88057 311.07721 DYNA PROP> 20.59760 -995.36595 263.43369 2.66506 -156.91329 DYNA INTERN> 74.17746 112.27903 0.00000 37.73060 32.11106 DYNA EXTERN> -176.52541 -1190.32233 0.00000 -144.33098 0.00000 DYNA PRESS> 0.00000 104.60886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03101 256.84956 -1254.88057 311.07721 DYNA PROP> 20.59760 -994.80662 263.43369 3.22439 -156.91329 DYNA INTERN> 74.17746 112.27903 0.00000 37.73060 32.11106 DYNA EXTERN> -176.52541 -1190.32233 0.00000 -144.33098 0.00000 DYNA PRESS> 0.00000 104.60886 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 -997.47648 237.85396 -1235.33044 288.07113 DYNA PROP> 21.14343 -995.32057 244.90760 2.15591 186.42370 DYNA INTERN> 71.11828 127.37922 0.00000 36.43505 40.20660 DYNA EXTERN> -186.50707 -1181.87028 0.00000 -142.09224 0.00000 DYNA PRESS> 0.00000 -124.28247 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 -997.85705 251.78731 -1249.64436 304.94618 DYNA PROP> 20.39116 -995.33342 258.39567 2.52363 245.00302 DYNA INTERN> 73.28345 113.38235 0.00000 42.32682 34.53920 DYNA EXTERN> -183.51418 -1184.42799 0.00000 -145.23401 0.00000 DYNA PRESS> 0.00000 -163.33534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.69504 243.93790 -1241.63295 295.43956 AVER PROP> 20.74579 -995.42766 250.73830 2.26738 245.11428 AVER INTERN> 76.57481 112.41890 0.00000 39.80045 36.97990 AVER EXTERN> -175.38514 -1185.10506 0.00000 -146.91681 0.00000 AVER PRESS> 0.00000 -163.40952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 690.00000 0.32962 8.90990 9.08401 10.79101 FLUC PROP> 0.59967 0.09343 8.75326 0.35187 258.30650 FLUC INTERN> 5.98700 7.11419 0.00000 4.02607 4.15058 FLUC EXTERN> 7.38185 7.56912 0.00000 4.07621 0.00000 FLUC PRESS> 0.00000 172.20433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.16228860E-05 6.16228860E-05 E AT STEP 0 : -995.45850 -995.45850 CORR. COEFFICIENT : 0.19039700 0.19039700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85705 251.78731 -1249.64436 304.94618 DYNA PROP> 20.39116 -992.99402 258.39567 4.86303 245.00302 DYNA INTERN> 73.28345 113.38235 0.00000 42.32682 34.53920 DYNA EXTERN> -183.51418 -1184.42799 0.00000 -145.23401 0.00000 DYNA PRESS> 0.00000 -163.33534 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 -997.17470 234.20177 -1231.37647 283.64788 DYNA PROP> 21.50852 -995.47926 241.58962 1.69544 151.82798 DYNA INTERN> 77.13302 105.81314 0.00000 51.90885 38.44305 DYNA EXTERN> -168.95751 -1188.85799 0.00000 -146.85902 0.00000 DYNA PRESS> 0.00000 -101.21865 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 -997.62395 248.27066 -1245.89461 300.68708 DYNA PROP> 20.43409 -995.41877 255.42284 2.20518 404.44363 DYNA INTERN> 75.13471 112.14889 0.00000 38.98539 34.25388 DYNA EXTERN> -177.18736 -1182.55703 0.00000 -146.67311 0.00000 DYNA PRESS> 0.00000 -269.62908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.62395 248.27066 -1245.89461 300.68708 DYNA PROP> 20.43409 -995.38064 255.42284 2.24331 404.44363 DYNA INTERN> 75.13471 112.14889 0.00000 38.98539 34.25388 DYNA EXTERN> -177.18736 -1182.55703 0.00000 -146.67311 0.00000 DYNA PRESS> 0.00000 -269.62908 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 -998.49088 253.05231 -1251.54318 306.47825 DYNA PROP> 20.28731 -995.44730 259.41710 3.04357 270.74716 DYNA INTERN> 82.17564 86.42301 0.00000 43.69320 34.52074 DYNA EXTERN> -169.92467 -1180.12236 0.00000 -148.30874 0.00000 DYNA PRESS> 0.00000 -180.49811 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 -997.78448 229.81269 -1227.59718 278.33215 DYNA PROP> 21.68935 -995.53006 236.93334 2.25442 757.78299 DYNA INTERN> 76.91809 106.87215 0.00000 49.80917 38.65045 DYNA EXTERN> -178.58754 -1168.43709 0.00000 -152.82241 0.00000 DYNA PRESS> 0.00000 -505.18866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345400 690.80000 -997.78448 229.81269 -1227.59718 278.33215 DYNA PROP> 21.68935 -995.44817 236.93334 2.33631 757.78299 DYNA INTERN> 76.91809 106.87215 0.00000 49.80917 38.65045 DYNA EXTERN> -178.58754 -1168.43709 0.00000 -152.82241 0.00000 DYNA PRESS> 0.00000 -505.18866 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 -997.49004 233.53526 -1231.02530 282.84065 DYNA PROP> 21.47036 -995.45307 240.79469 2.03697 584.21938 DYNA INTERN> 81.18149 119.22858 0.00000 40.42562 32.70162 DYNA EXTERN> -176.41467 -1174.53757 0.00000 -153.61036 0.00000 DYNA PRESS> 0.00000 -389.47959 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 -997.79774 245.46490 -1243.26265 297.28895 DYNA PROP> 21.41597 -995.44847 252.30203 2.34927 -422.20523 DYNA INTERN> 80.67754 110.07432 0.00000 36.92273 36.57801 DYNA EXTERN> -166.90061 -1191.36565 0.00000 -149.24898 0.00000 DYNA PRESS> 0.00000 281.47015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79774 245.46490 -1243.26265 297.28895 DYNA PROP> 21.41597 -994.46970 252.30203 3.32804 -422.20523 DYNA INTERN> 80.67754 110.07432 0.00000 36.92273 36.57801 DYNA EXTERN> -166.90061 -1191.36565 0.00000 -149.24898 0.00000 DYNA PRESS> 0.00000 281.47015 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 -997.88619 249.69054 -1247.57672 302.40672 DYNA PROP> 20.99462 -995.28522 256.45798 2.60097 201.06361 DYNA INTERN> 78.18757 107.68365 0.00000 32.76595 30.79860 DYNA EXTERN> -166.04980 -1188.18788 0.00000 -142.77481 0.00000 DYNA PRESS> 0.00000 -134.04241 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 -997.14424 242.84569 -1239.98993 294.11675 DYNA PROP> 21.84829 -995.32528 250.25044 1.81896 223.55830 DYNA INTERN> 81.98157 110.04235 0.00000 39.92539 33.53757 DYNA EXTERN> -180.70416 -1177.86735 0.00000 -146.90529 0.00000 DYNA PRESS> 0.00000 -149.03887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14424 242.84569 -1239.98993 294.11675 DYNA PROP> 21.84829 -992.72241 250.25044 4.42183 223.55830 DYNA INTERN> 81.98157 110.04235 0.00000 39.92539 33.53757 DYNA EXTERN> -180.70416 -1177.86735 0.00000 -146.90529 0.00000 DYNA PRESS> 0.00000 -149.03887 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 -997.73621 242.36132 -1240.09753 293.53012 DYNA PROP> 20.71204 -995.30889 249.13988 2.42732 368.09516 DYNA INTERN> 80.05733 107.06261 0.00000 32.71693 37.11983 DYNA EXTERN> -172.67202 -1175.06567 0.00000 -149.31654 0.00000 DYNA PRESS> 0.00000 -245.39678 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 -997.66206 245.43881 -1243.10087 297.25735 DYNA PROP> 21.24536 -995.40371 252.20494 2.25835 75.24780 DYNA INTERN> 79.67896 107.08226 0.00000 42.84320 31.75541 DYNA EXTERN> -183.22567 -1170.71645 0.00000 -150.51859 0.00000 DYNA PRESS> 0.00000 -50.16520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.70350 243.43449 -1241.13800 294.82987 AVER PROP> 21.03501 -995.39263 250.37010 2.31087 258.12611 AVER INTERN> 78.02830 108.09444 0.00000 39.53502 35.70291 AVER EXTERN> -172.58219 -1181.50368 0.00000 -148.41280 0.00000 AVER PRESS> 0.00000 -172.08407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 692.00000 0.40366 8.16182 8.42036 9.88500 FLUC PROP> 0.65830 0.08472 7.90336 0.43099 234.40180 FLUC INTERN> 6.29479 7.20779 0.00000 5.33103 4.33224 FLUC EXTERN> 6.92578 7.50927 0.00000 3.14510 0.00000 FLUC PRESS> 0.00000 156.26787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.51982391E-05 9.51982391E-05 E AT STEP 0 : -995.44028 -995.44028 CORR. COEFFICIENT : 0.32438345 0.32438345 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.66206 245.43881 -1243.10087 297.25735 DYNA PROP> 21.24536 -995.37836 252.20494 2.28370 75.24780 DYNA INTERN> 79.67896 107.08226 0.00000 42.84320 31.75541 DYNA EXTERN> -183.22567 -1170.71645 0.00000 -150.51859 0.00000 DYNA PRESS> 0.00000 -50.16520 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 -997.94808 254.39315 -1252.34123 308.10218 DYNA PROP> 20.03026 -995.33493 260.66863 2.61315 -115.87366 DYNA INTERN> 70.85974 101.12917 0.00000 41.38663 39.51480 DYNA EXTERN> -184.46218 -1172.07600 0.00000 -148.69339 0.00000 DYNA PRESS> 0.00000 77.24911 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 -997.44121 238.25427 -1235.69548 288.55597 DYNA PROP> 20.88561 -995.32892 245.12554 2.11228 247.02311 DYNA INTERN> 85.08605 102.74165 0.00000 35.46367 42.59408 DYNA EXTERN> -176.16392 -1176.83899 0.00000 -148.57801 0.00000 DYNA PRESS> 0.00000 -164.68207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.44121 238.25427 -1235.69548 288.55597 DYNA PROP> 20.88561 -996.28081 245.12554 1.16040 247.02311 DYNA INTERN> 85.08605 102.74165 0.00000 35.46367 42.59408 DYNA EXTERN> -176.16392 -1176.83899 0.00000 -148.57801 0.00000 DYNA PRESS> 0.00000 -164.68207 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 -997.23032 237.99188 -1235.22220 288.23817 DYNA PROP> 21.32159 -995.35130 245.17707 1.87903 587.29209 DYNA INTERN> 79.61908 120.80886 0.00000 33.03320 31.24737 DYNA EXTERN> -172.37262 -1177.24749 0.00000 -150.31061 0.00000 DYNA PRESS> 0.00000 -391.52806 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 -997.61471 250.41140 -1248.02611 303.27977 DYNA PROP> 21.06168 -995.38949 257.18015 2.22523 188.40726 DYNA INTERN> 75.88667 109.98875 0.00000 42.75141 30.25085 DYNA EXTERN> -181.31983 -1177.71806 0.00000 -147.86590 0.00000 DYNA PRESS> 0.00000 -125.60484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61471 250.41140 -1248.02611 303.27977 DYNA PROP> 21.06168 -996.89031 257.18015 0.72440 188.40726 DYNA INTERN> 75.88667 109.98875 0.00000 42.75141 30.25085 DYNA EXTERN> -181.31983 -1177.71806 0.00000 -147.86590 0.00000 DYNA PRESS> 0.00000 -125.60484 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 -996.69010 236.64481 -1233.33491 286.60671 DYNA PROP> 22.17780 -995.39546 244.01020 1.29463 226.00738 DYNA INTERN> 93.28873 109.07438 0.00000 33.46888 35.27747 DYNA EXTERN> -174.45313 -1183.43156 0.00000 -146.55967 0.00000 DYNA PRESS> 0.00000 -150.67159 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 -998.14209 243.98143 -1242.12352 295.49227 DYNA PROP> 19.25310 -995.27879 249.72443 2.86330 95.07850 DYNA INTERN> 77.83154 91.51095 0.00000 43.61821 37.07521 DYNA EXTERN> -161.68356 -1186.18504 0.00000 -144.29084 0.00000 DYNA PRESS> 0.00000 -63.38567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.14209 243.98143 -1242.12352 295.49227 DYNA PROP> 19.25310 -994.94773 249.72443 3.19436 95.07850 DYNA INTERN> 77.83154 91.51095 0.00000 43.61821 37.07521 DYNA EXTERN> -161.68356 -1186.18504 0.00000 -144.29084 0.00000 DYNA PRESS> 0.00000 -63.38567 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 -997.36528 248.56122 -1245.92650 301.03898 DYNA PROP> 21.23247 -995.33644 255.27081 2.02884 334.76419 DYNA INTERN> 80.50721 95.76636 0.00000 48.48175 29.61834 DYNA EXTERN> -168.51572 -1185.20410 0.00000 -146.58034 0.00000 DYNA PRESS> 0.00000 -223.17613 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 -997.51863 241.89597 -1239.41460 292.96652 DYNA PROP> 20.53773 -995.41928 248.56014 2.09935 40.19639 DYNA INTERN> 81.39223 105.78608 0.00000 48.61427 29.99709 DYNA EXTERN> -171.05728 -1181.67101 0.00000 -152.47599 0.00000 DYNA PRESS> 0.00000 -26.79759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51863 241.89597 -1239.41460 292.96652 DYNA PROP> 20.53773 -995.89918 248.56014 1.61946 40.19639 DYNA INTERN> 81.39223 105.78608 0.00000 48.61427 29.99709 DYNA EXTERN> -171.05728 -1181.67101 0.00000 -152.47599 0.00000 DYNA PRESS> 0.00000 -26.79759 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 -997.73007 236.14264 -1233.87270 285.99851 DYNA PROP> 20.05078 -995.28403 242.48390 2.44603 168.08275 DYNA INTERN> 65.86781 110.52321 0.00000 43.97679 39.79153 DYNA EXTERN> -169.00329 -1174.79910 0.00000 -150.22964 0.00000 DYNA PRESS> 0.00000 -112.05516 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 -997.61069 242.89303 -1240.50372 294.17409 DYNA PROP> 20.65047 -995.38125 249.57112 2.22944 -6.91162 DYNA INTERN> 77.42745 107.82998 0.00000 37.35899 24.46302 DYNA EXTERN> -163.57518 -1175.99518 0.00000 -148.01280 0.00000 DYNA PRESS> 0.00000 4.60775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.56740 242.29649 -1239.86389 293.45160 AVER PROP> 20.60714 -995.35145 248.94321 2.21595 254.75318 AVER INTERN> 75.96618 110.40190 0.00000 41.05832 36.15679 AVER EXTERN> -173.38787 -1181.42366 0.00000 -148.63555 0.00000 AVER PRESS> 0.00000 -169.83546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 694.00000 0.43717 8.69005 8.97988 10.52475 FLUC PROP> 0.75922 0.05949 8.43184 0.47792 233.23722 FLUC INTERN> 6.11984 7.51958 0.00000 5.03972 4.15728 FLUC EXTERN> 6.83378 5.78407 0.00000 2.11139 0.00000 FLUC PRESS> 0.00000 155.49148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.68945119E-06 -5.68945119E-06 E AT STEP 0 : -995.34860 -995.34860 CORR. COEFFICIENT : -2.76101052E-02 -2.76101052E-02 VELOCITIES HAVE BEEN SCALED - 1.03564 OLD TEMPERATURE - 294.1741 NEW TEMPERATURE - 315.5169 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.1381797 VELOCITY : 3.15799869E-14 1.00659314E-13 -2.77513326E-03 ANGULAR MOMENTUM : -95.224189 -145.22200 -5.03650427E-10 KINETIC ENERGY : 1.35434869E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.06016 260.44356 -1240.50372 315.42999 DYNA PROP> 20.65047 -977.83130 267.12670 2.22886 -4.69292 DYNA INTERN> 77.42745 107.82998 0.00000 37.35899 24.46302 DYNA EXTERN> -163.57518 -1175.99518 0.00000 -148.01280 0.00000 DYNA PRESS> 0.00000 3.12862 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 -980.58554 268.54026 -1249.12580 325.23611 DYNA PROP> 19.96275 -977.37401 274.60424 3.21153 -166.96335 DYNA INTERN> 66.48398 107.85927 0.00000 37.19975 38.98984 DYNA EXTERN> -173.21560 -1181.94576 0.00000 -144.49728 0.00000 DYNA PRESS> 0.00000 111.30890 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 -979.31979 254.84972 -1234.16951 308.65515 DYNA PROP> 21.91258 -977.49488 262.34307 1.82490 313.04048 DYNA INTERN> 88.86519 113.69984 0.00000 31.07317 37.75286 DYNA EXTERN> -179.30701 -1182.54195 0.00000 -143.71161 0.00000 DYNA PRESS> 0.00000 -208.69365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97820 OLD TEMPERATURE - 308.6551 NEW TEMPERATURE - 295.3442 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.1295744 VELOCITY : 3.17489273E-16 6.06323072E-15 1.96515687E-03 ANGULAR MOMENTUM : 11.632137 85.915290 2.49550584E-10 KINETIC ENERGY : 6.79136789E-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> 347200 694.40000 -990.33450 243.83501 -1234.16951 295.31494 DYNA PROP> 21.91258 -987.84074 251.32657 2.49376 311.95972 DYNA INTERN> 88.86519 113.69984 0.00000 31.07317 37.75286 DYNA EXTERN> -179.30701 -1182.54195 0.00000 -143.71161 0.00000 DYNA PRESS> 0.00000 -207.97315 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 -991.47825 248.88591 -1240.36416 301.43222 DYNA PROP> 20.21968 -988.68553 255.38522 2.79272 576.73755 DYNA INTERN> 76.69496 104.83238 0.00000 36.67931 29.02165 DYNA EXTERN> -177.56642 -1163.50862 0.00000 -146.51742 0.00000 DYNA PRESS> 0.00000 -384.49170 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 -990.82286 226.65872 -1217.48158 274.51229 DYNA PROP> 21.07281 -988.75871 233.74126 2.06415 221.97478 DYNA INTERN> 76.19884 121.33410 0.00000 46.05551 38.71952 DYNA EXTERN> -176.88534 -1172.01844 0.00000 -150.88577 0.00000 DYNA PRESS> 0.00000 -147.98319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.82286 226.65872 -1217.48158 274.51229 DYNA PROP> 21.07281 -987.17143 233.74126 3.65143 221.97478 DYNA INTERN> 76.19884 121.33410 0.00000 46.05551 38.71952 DYNA EXTERN> -176.88534 -1172.01844 0.00000 -150.88577 0.00000 DYNA PRESS> 0.00000 -147.98319 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 -990.90223 237.66377 -1228.56601 287.84080 DYNA PROP> 20.95754 -988.77406 244.51048 2.12818 98.76310 DYNA INTERN> 81.76305 105.08362 0.00000 43.38513 37.26740 DYNA EXTERN> -173.61563 -1168.91580 0.00000 -153.53377 0.00000 DYNA PRESS> 0.00000 -65.84207 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 -991.17796 255.02168 -1246.19964 308.86342 DYNA PROP> 20.14188 -988.69154 261.68396 2.48641 531.04371 DYNA INTERN> 71.97840 112.52736 0.00000 42.79543 44.49977 DYNA EXTERN> -186.65737 -1181.53812 0.00000 -149.80510 0.00000 DYNA PRESS> 0.00000 -354.02914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.17796 255.02168 -1246.19964 308.86342 DYNA PROP> 20.14188 -990.48045 261.68396 0.69750 531.04371 DYNA INTERN> 71.97840 112.52736 0.00000 42.79543 44.49977 DYNA EXTERN> -186.65737 -1181.53812 0.00000 -149.80510 0.00000 DYNA PRESS> 0.00000 -354.02914 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 -990.88581 249.81066 -1240.69648 302.55221 DYNA PROP> 20.96281 -988.57940 256.65481 2.30641 581.29262 DYNA INTERN> 81.66947 114.53837 0.00000 42.60486 37.23069 DYNA EXTERN> -175.96746 -1194.85792 0.00000 -145.91450 0.00000 DYNA PRESS> 0.00000 -387.52841 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 -990.75813 256.02813 -1246.78626 310.08235 DYNA PROP> 21.42273 -988.61255 263.01212 2.14558 424.80541 DYNA INTERN> 72.89749 116.79825 0.00000 46.59531 33.03464 DYNA EXTERN> -173.45606 -1196.82185 0.00000 -145.83403 0.00000 DYNA PRESS> 0.00000 -283.20360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.75813 256.02813 -1246.78626 310.08235 DYNA PROP> 21.42273 -987.70670 263.01212 3.05143 424.80541 DYNA INTERN> 72.89749 116.79825 0.00000 46.59531 33.03464 DYNA EXTERN> -173.45606 -1196.82185 0.00000 -145.83403 0.00000 DYNA PRESS> 0.00000 -283.20360 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 -990.59049 250.71940 -1241.30989 303.65281 DYNA PROP> 20.33518 -988.59202 257.74208 1.99847 500.15561 DYNA INTERN> 77.99488 118.77041 0.00000 48.45398 30.66413 DYNA EXTERN> -192.02907 -1174.47273 0.00000 -150.69148 0.00000 DYNA PRESS> 0.00000 -333.43707 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 -991.19997 249.44258 -1240.64255 302.10642 DYNA PROP> 19.88836 -988.59676 255.79291 2.60321 167.14147 DYNA INTERN> 71.82728 109.67784 0.00000 32.71721 40.24939 DYNA EXTERN> -171.28563 -1175.59450 0.00000 -148.23414 0.00000 DYNA PRESS> 0.00000 -111.42765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.72460 247.01254 -1235.73714 299.16333 AVER PROP> 20.94731 -986.44335 253.85736 2.28125 241.87564 AVER INTERN> 78.55574 110.87835 0.00000 42.22096 36.46901 AVER EXTERN> -173.52428 -1183.00233 0.00000 -147.33459 0.00000 AVER PRESS> 0.00000 -161.25043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 696.00000 4.49832 9.84277 9.61225 11.92084 FLUC PROP> 0.60199 4.49422 9.67759 0.36050 260.30061 FLUC INTERN> 6.03192 7.41148 0.00000 4.47671 4.09192 FLUC EXTERN> 6.87502 9.88924 0.00000 2.89279 0.00000 FLUC PRESS> 0.00000 173.53374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06723531E-02 -1.06723531E-02 E AT STEP 0 : -981.10184 -981.10184 CORR. COEFFICIENT : -0.68551262 -0.68551262 VELOCITIES HAVE BEEN SCALED - 0.98766 OLD TEMPERATURE - 302.1064 NEW TEMPERATURE - 294.6961 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8404975 VELOCITY : 1.35729979E-14 -6.33829550E-15 7.53028003E-03 ANGULAR MOMENTUM : 23.144333 138.71261 4.15905194E-11 KINETIC ENERGY : 9.97206411E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46394 243.17862 -1240.64255 294.51997 DYNA PROP> 19.88836 -995.34720 249.52677 2.11674 166.28457 DYNA INTERN> 71.82728 109.67784 0.00000 32.71721 40.24939 DYNA EXTERN> -171.28563 -1175.59450 0.00000 -148.23414 0.00000 DYNA PRESS> 0.00000 -110.85638 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 -997.99869 265.82438 -1263.82307 321.94685 DYNA PROP> 18.64715 -995.02199 271.52849 2.97670 412.00015 DYNA INTERN> 67.65679 95.59947 0.00000 37.56762 31.72912 DYNA EXTERN> -179.79908 -1165.91516 0.00000 -150.66184 0.00000 DYNA PRESS> 0.00000 -274.66676 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 -996.65855 224.69349 -1221.35204 272.13215 DYNA PROP> 21.07837 -995.06313 231.72914 1.59542 157.12044 DYNA INTERN> 80.69921 112.80726 0.00000 34.08412 36.94804 DYNA EXTERN> -158.44697 -1179.94349 0.00000 -147.50023 0.00000 DYNA PRESS> 0.00000 -104.74696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03408 OLD TEMPERATURE - 272.1321 NEW TEMPERATURE - 290.9978 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8602151 VELOCITY : -5.10154567E-15 5.34108112E-15 -5.10119857E-03 ANGULAR MOMENTUM : -17.890230 -201.63001 2.44270581E-10 KINETIC ENERGY : 4.57622393E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.22712 240.12492 -1221.35204 290.82155 DYNA PROP> 21.07837 -978.88121 247.16521 2.34591 159.40071 DYNA INTERN> 80.69921 112.80726 0.00000 34.08412 36.94804 DYNA EXTERN> -158.44697 -1179.94349 0.00000 -147.50023 0.00000 DYNA PRESS> 0.00000 -106.26714 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 -981.93886 256.88100 -1238.81986 311.11528 DYNA PROP> 19.85163 -979.27665 263.18165 2.66221 36.24792 DYNA INTERN> 68.42596 109.65986 0.00000 42.45772 38.09584 DYNA EXTERN> -172.42384 -1177.74657 0.00000 -147.28884 0.00000 DYNA PRESS> 0.00000 -24.16528 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 -981.49599 252.04552 -1233.54152 305.25891 DYNA PROP> 20.20121 -979.32337 258.75318 2.17262 469.29970 DYNA INTERN> 81.56124 114.18897 0.00000 42.07366 38.36580 DYNA EXTERN> -177.03067 -1185.15592 0.00000 -147.54459 0.00000 DYNA PRESS> 0.00000 -312.86646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98875 OLD TEMPERATURE - 305.2589 NEW TEMPERATURE - 298.4318 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8784747 VELOCITY : 1.00316257E-14 2.52394187E-15 -3.78259069E-03 ANGULAR MOMENTUM : 20.480682 -150.95256 -8.93968628E-11 KINETIC ENERGY : 2.51617885E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.22351 246.31801 -1233.54152 298.32217 DYNA PROP> 20.20121 -984.98841 253.02410 2.23510 468.59200 DYNA INTERN> 81.56124 114.18897 0.00000 42.07366 38.36580 DYNA EXTERN> -177.03067 -1185.15592 0.00000 -147.54459 0.00000 DYNA PRESS> 0.00000 -312.39467 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 -987.18128 238.99471 -1226.17599 289.45273 DYNA PROP> 21.13880 -985.26891 245.82331 1.91237 -130.73645 DYNA INTERN> 78.47888 113.32736 0.00000 43.26983 38.06335 DYNA EXTERN> -171.08488 -1178.48183 0.00000 -149.74871 0.00000 DYNA PRESS> 0.00000 87.15763 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 -987.00268 250.31432 -1237.31700 303.16220 DYNA PROP> 21.63926 -985.20994 257.33113 1.79274 291.02539 DYNA INTERN> 83.38657 114.48738 0.00000 45.55230 30.61660 DYNA EXTERN> -179.67379 -1182.80099 0.00000 -148.88508 0.00000 DYNA PRESS> 0.00000 -194.01693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.00268 250.31432 -1237.31700 303.16220 DYNA PROP> 21.63926 -984.94030 257.33113 2.06238 291.02539 DYNA INTERN> 83.38657 114.48738 0.00000 45.55230 30.61660 DYNA EXTERN> -179.67379 -1182.80099 0.00000 -148.88508 0.00000 DYNA PRESS> 0.00000 -194.01693 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 -987.15058 258.87001 -1246.02059 313.52422 DYNA PROP> 20.88104 -985.23193 265.77120 1.91865 738.21355 DYNA INTERN> 77.01798 111.83492 0.00000 40.16104 37.02503 DYNA EXTERN> -184.37439 -1176.57087 0.00000 -151.11430 0.00000 DYNA PRESS> 0.00000 -492.14237 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 -987.38153 254.59870 -1241.98024 308.35113 DYNA PROP> 20.78122 -985.01514 261.11794 2.36640 496.39280 DYNA INTERN> 79.31283 101.50165 0.00000 43.24627 33.90904 DYNA EXTERN> -180.08198 -1170.76278 0.00000 -149.10526 0.00000 DYNA PRESS> 0.00000 -330.92853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98040 OLD TEMPERATURE - 308.3511 NEW TEMPERATURE - 296.3823 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8483487 VELOCITY : 5.54119477E-15 3.40456582E-15 7.16567857E-03 ANGULAR MOMENTUM : 22.322326 -192.88227 -1.56765983E-10 KINETIC ENERGY : 9.02978594E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45905 244.52118 -1241.98024 296.14598 DYNA PROP> 20.78122 -995.28886 251.03819 2.17020 495.25606 DYNA INTERN> 79.31283 101.50165 0.00000 43.24627 33.90904 DYNA EXTERN> -180.08198 -1170.76278 0.00000 -149.10526 0.00000 DYNA PRESS> 0.00000 -330.17071 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 -997.09275 239.97403 -1237.06678 290.63881 DYNA PROP> 21.14187 -995.37577 247.00502 1.71698 -8.81825 DYNA INTERN> 78.32316 105.62164 0.00000 43.41227 38.70900 DYNA EXTERN> -166.82472 -1187.06972 0.00000 -149.23842 0.00000 DYNA PRESS> 0.00000 5.87884 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 -997.70861 243.94474 -1241.65335 295.44784 DYNA PROP> 20.73292 -995.42416 250.58446 2.28445 -101.10047 DYNA INTERN> 76.21046 122.02153 0.00000 29.20900 33.97015 DYNA EXTERN> -172.57356 -1179.95636 0.00000 -150.53458 0.00000 DYNA PRESS> 0.00000 67.40032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.20215 246.47273 -1236.67488 298.50956 AVER PROP> 20.47640 -988.00248 253.07158 2.19967 268.84647 AVER INTERN> 75.24785 112.77660 0.00000 40.78159 36.23172 AVER EXTERN> -174.71276 -1177.90246 0.00000 -149.09743 0.00000 AVER PRESS> 0.00000 -179.23098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 698.00000 6.22848 9.31724 8.38504 11.28435 FLUC PROP> 0.61764 6.23355 9.15575 0.39440 267.44532 FLUC INTERN> 6.07229 6.65383 0.00000 5.41066 4.05044 FLUC EXTERN> 6.92167 6.51395 0.00000 1.35596 0.00000 FLUC PRESS> 0.00000 178.29688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.03922181E-03 -3.03922181E-03 E AT STEP 0 : -986.48135 -986.48135 CORR. COEFFICIENT : -0.14074610 -0.14074610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70861 243.94474 -1241.65335 295.44784 DYNA PROP> 20.73292 -995.31074 250.58446 2.39787 -101.10047 DYNA INTERN> 76.21046 122.02153 0.00000 29.20900 33.97015 DYNA EXTERN> -172.57356 -1179.95636 0.00000 -150.53458 0.00000 DYNA PRESS> 0.00000 67.40032 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 -997.93931 253.17453 -1251.11383 306.62627 DYNA PROP> 20.27373 -995.35199 259.31953 2.58732 -47.59672 DYNA INTERN> 74.31784 111.77917 0.00000 39.90876 36.42164 DYNA EXTERN> -190.05431 -1174.69535 0.00000 -148.79158 0.00000 DYNA PRESS> 0.00000 31.73115 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 -997.70872 244.59678 -1242.30550 296.23754 DYNA PROP> 20.41682 -995.44882 251.11127 2.25990 670.96572 DYNA INTERN> 76.61534 106.55538 0.00000 41.33727 30.15101 DYNA EXTERN> -170.72889 -1175.12915 0.00000 -151.10646 0.00000 DYNA PRESS> 0.00000 -447.31048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70872 244.59678 -1242.30550 296.23754 DYNA PROP> 20.41682 -994.39203 251.11127 3.31668 670.96572 DYNA INTERN> 76.61534 106.55538 0.00000 41.33727 30.15101 DYNA EXTERN> -170.72889 -1175.12915 0.00000 -151.10646 0.00000 DYNA PRESS> 0.00000 -447.31048 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 -997.58058 247.39713 -1244.97771 299.62912 DYNA PROP> 20.94866 -995.35389 253.99586 2.22669 351.02580 DYNA INTERN> 83.67073 111.13933 0.00000 41.06390 29.70857 DYNA EXTERN> -179.28939 -1181.19086 0.00000 -150.07998 0.00000 DYNA PRESS> 0.00000 -234.01720 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 -997.14638 235.36112 -1232.50751 285.05200 DYNA PROP> 21.64816 -995.50767 242.50439 1.63871 503.39824 DYNA INTERN> 81.46954 118.84612 0.00000 36.51007 39.90271 DYNA EXTERN> -179.33130 -1179.03683 0.00000 -150.86782 0.00000 DYNA PRESS> 0.00000 -335.59883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14638 235.36112 -1232.50751 285.05200 DYNA PROP> 21.64816 -991.53530 242.50439 5.61108 503.39824 DYNA INTERN> 81.46954 118.84612 0.00000 36.51007 39.90271 DYNA EXTERN> -179.33130 -1179.03683 0.00000 -150.86782 0.00000 DYNA PRESS> 0.00000 -335.59883 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 -998.01174 259.19409 -1257.20582 313.91672 DYNA PROP> 19.70456 -995.32572 265.23825 2.68602 49.89985 DYNA INTERN> 69.79403 108.56534 0.00000 28.15796 44.11965 DYNA EXTERN> -168.90839 -1190.74507 0.00000 -148.18934 0.00000 DYNA PRESS> 0.00000 -33.26657 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 -997.39090 240.65674 -1238.04764 291.46566 DYNA PROP> 21.31521 -995.27900 247.49536 2.11191 334.97804 DYNA INTERN> 84.86703 102.35801 0.00000 41.78633 45.06725 DYNA EXTERN> -185.09424 -1182.15115 0.00000 -144.88087 0.00000 DYNA PRESS> 0.00000 -223.31869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.39090 240.65674 -1238.04764 291.46566 DYNA PROP> 21.31521 -996.56542 247.49536 0.82548 334.97804 DYNA INTERN> 84.86703 102.35801 0.00000 41.78633 45.06725 DYNA EXTERN> -185.09424 -1182.15115 0.00000 -144.88087 0.00000 DYNA PRESS> 0.00000 -223.31869 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 -997.89981 246.27695 -1244.17675 298.27243 DYNA PROP> 20.50649 -995.37506 252.67962 2.52475 244.39360 DYNA INTERN> 73.02098 114.34390 0.00000 46.96339 34.93486 DYNA EXTERN> -179.40156 -1187.75437 0.00000 -146.28396 0.00000 DYNA PRESS> 0.00000 -162.92907 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 -997.47779 238.36894 -1235.84672 288.69484 DYNA PROP> 21.09381 -995.47319 245.31580 2.00460 294.31697 DYNA INTERN> 72.15560 119.21330 0.00000 40.48522 41.73659 DYNA EXTERN> -189.19088 -1169.72177 0.00000 -150.52479 0.00000 DYNA PRESS> 0.00000 -196.21131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47779 238.36894 -1235.84672 288.69484 DYNA PROP> 21.09381 -994.41770 245.31580 3.06008 294.31697 DYNA INTERN> 72.15560 119.21330 0.00000 40.48522 41.73659 DYNA EXTERN> -189.19088 -1169.72177 0.00000 -150.52479 0.00000 DYNA PRESS> 0.00000 -196.21131 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 -997.90936 251.88920 -1249.79856 305.06958 DYNA PROP> 20.50140 -995.34717 258.37648 2.56219 -51.35520 DYNA INTERN> 67.86853 103.21843 0.00000 46.16007 39.21835 DYNA EXTERN> -174.03267 -1184.11050 0.00000 -148.12078 0.00000 DYNA PRESS> 0.00000 34.23680 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 -997.33497 240.66581 -1238.00078 291.47665 DYNA PROP> 21.46541 -995.34436 247.66570 1.99061 274.48007 DYNA INTERN> 85.55154 106.57211 0.00000 35.98207 30.31302 DYNA EXTERN> -163.00411 -1188.38493 0.00000 -145.03049 0.00000 DYNA PRESS> 0.00000 -182.98671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.61496 245.24352 -1242.85848 297.02082 AVER PROP> 20.61599 -995.39487 251.90392 2.22009 248.17775 AVER INTERN> 77.01111 112.43460 0.00000 39.34825 36.37593 AVER EXTERN> -175.30528 -1184.33749 0.00000 -148.38561 0.00000 AVER PRESS> 0.00000 -165.45183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 700.00000 0.34394 8.35624 8.55955 10.12046 FLUC PROP> 0.59416 0.07280 8.14391 0.37151 242.62724 FLUC INTERN> 5.89792 7.06132 0.00000 5.26224 4.21044 FLUC EXTERN> 6.92071 6.34659 0.00000 1.76066 0.00000 FLUC PRESS> 0.00000 161.75149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.57221255E-05 6.57221255E-05 E AT STEP 0 : -995.42777 -995.42777 CORR. COEFFICIENT : 0.26062295 0.26062295 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.33497 240.66581 -1238.00078 291.47665 DYNA PROP> 21.46541 -994.21554 247.66570 3.11942 274.48007 DYNA INTERN> 85.55154 106.57211 0.00000 35.98207 30.31302 DYNA EXTERN> -163.00411 -1188.38493 0.00000 -145.03049 0.00000 DYNA PRESS> 0.00000 -182.98671 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 -997.74721 257.41696 -1255.16417 311.76440 DYNA PROP> 20.59527 -995.17218 263.91671 2.57502 141.65869 DYNA INTERN> 77.97805 99.68908 0.00000 43.83747 32.74354 DYNA EXTERN> -171.31645 -1195.42366 0.00000 -142.67219 0.00000 DYNA PRESS> 0.00000 -94.43913 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 -997.56338 244.92013 -1242.48351 296.62915 DYNA PROP> 20.55847 -995.32646 251.66449 2.23692 29.21150 DYNA INTERN> 76.82625 103.93401 0.00000 40.16883 38.95802 DYNA EXTERN> -176.14931 -1178.66084 0.00000 -147.56046 0.00000 DYNA PRESS> 0.00000 -19.47433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56338 244.92013 -1242.48351 296.62915 DYNA PROP> 20.55847 -994.57785 251.66449 2.98554 29.21150 DYNA INTERN> 76.82625 103.93401 0.00000 40.16883 38.95802 DYNA EXTERN> -176.14931 -1178.66084 0.00000 -147.56046 0.00000 DYNA PRESS> 0.00000 -19.47433 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 -997.36920 242.05232 -1239.42151 293.15588 DYNA PROP> 21.26091 -995.38704 248.91085 1.98216 454.80495 DYNA INTERN> 83.55007 112.35430 0.00000 32.96971 40.14626 DYNA EXTERN> -188.23281 -1169.84427 0.00000 -150.36477 0.00000 DYNA PRESS> 0.00000 -303.20330 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 -997.16831 249.92275 -1247.09105 302.68796 DYNA PROP> 20.81998 -995.36358 256.84885 1.80473 675.83366 DYNA INTERN> 78.25216 109.06862 0.00000 42.02514 40.47163 DYNA EXTERN> -187.18246 -1183.14550 0.00000 -146.58064 0.00000 DYNA PRESS> 0.00000 -450.55577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16831 249.92275 -1247.09105 302.68796 DYNA PROP> 20.81998 -996.38620 256.84885 0.78211 675.83366 DYNA INTERN> 78.25216 109.06862 0.00000 42.02514 40.47163 DYNA EXTERN> -187.18246 -1183.14550 0.00000 -146.58064 0.00000 DYNA PRESS> 0.00000 -450.55577 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 -997.89847 247.37059 -1245.26906 299.59697 DYNA PROP> 20.36124 -995.31644 253.88349 2.58203 302.45949 DYNA INTERN> 69.85505 120.45602 0.00000 40.81694 39.61778 DYNA EXTERN> -180.57072 -1189.10556 0.00000 -146.33857 0.00000 DYNA PRESS> 0.00000 -201.63966 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 -997.14685 243.02335 -1240.17020 294.33192 DYNA PROP> 21.90579 -995.46862 250.55693 1.67823 79.80248 DYNA INTERN> 80.08095 108.66278 0.00000 43.51172 35.16553 DYNA EXTERN> -171.14328 -1187.50837 0.00000 -148.93954 0.00000 DYNA PRESS> 0.00000 -53.20165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14685 243.02335 -1240.17020 294.33192 DYNA PROP> 21.90579 -996.21435 250.55693 0.93250 79.80248 DYNA INTERN> 80.08095 108.66278 0.00000 43.51172 35.16553 DYNA EXTERN> -171.14328 -1187.50837 0.00000 -148.93954 0.00000 DYNA PRESS> 0.00000 -53.20165 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 -997.69963 236.86742 -1234.56705 286.87631 DYNA PROP> 20.99797 -995.28312 243.67920 2.41651 124.66138 DYNA INTERN> 84.77802 110.58115 0.00000 34.19739 35.46616 DYNA EXTERN> -161.76145 -1189.11955 0.00000 -148.70876 0.00000 DYNA PRESS> 0.00000 -83.10759 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 -997.63060 254.35078 -1251.98138 308.05087 DYNA PROP> 20.55139 -995.30806 261.05255 2.32253 34.13276 DYNA INTERN> 74.33503 103.07027 0.00000 41.24368 38.93854 DYNA EXTERN> -176.07221 -1182.63413 0.00000 -150.86255 0.00000 DYNA PRESS> 0.00000 -22.75517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63060 254.35078 -1251.98138 308.05087 DYNA PROP> 20.55139 -995.91105 261.05255 1.71954 34.13276 DYNA INTERN> 74.33503 103.07027 0.00000 41.24368 38.93854 DYNA EXTERN> -176.07221 -1182.63413 0.00000 -150.86255 0.00000 DYNA PRESS> 0.00000 -22.75517 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 -997.65662 253.71456 -1251.37118 307.28032 DYNA PROP> 20.63293 -995.24276 260.39268 2.41386 547.37528 DYNA INTERN> 73.26308 113.26913 0.00000 44.66044 37.31975 DYNA EXTERN> -195.70719 -1171.16785 0.00000 -153.00854 0.00000 DYNA PRESS> 0.00000 -364.91685 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 -997.03893 247.07956 -1244.11849 299.24450 DYNA PROP> 21.84010 -995.28654 254.42022 1.75239 162.52611 DYNA INTERN> 80.19655 105.25824 0.00000 39.71481 40.76534 DYNA EXTERN> -168.20723 -1192.06859 0.00000 -149.77761 0.00000 DYNA PRESS> 0.00000 -108.35074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.56409 245.47333 -1243.03742 297.29915 AVER PROP> 20.76069 -995.30394 252.25308 2.26015 258.08111 AVER INTERN> 76.74934 111.81711 0.00000 39.03786 37.67354 AVER EXTERN> -176.85580 -1183.39299 0.00000 -148.06648 0.00000 AVER PRESS> 0.00000 -172.05407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 702.00000 0.33452 7.82124 8.01262 9.47250 FLUC PROP> 0.56020 0.06261 7.62087 0.36052 242.69026 FLUC INTERN> 5.66843 7.01291 0.00000 4.54725 4.32636 FLUC EXTERN> 7.12001 7.01986 0.00000 2.73713 0.00000 FLUC PRESS> 0.00000 161.79350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.03138873E-05 -2.03138873E-05 E AT STEP 0 : -995.29378 -995.29378 CORR. COEFFICIENT : -9.36546960E-02 -9.36546960E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.03893 247.07956 -1244.11849 299.24450 DYNA PROP> 21.84010 -992.48005 254.42022 4.55888 162.52611 DYNA INTERN> 80.19655 105.25824 0.00000 39.71481 40.76534 DYNA EXTERN> -168.20723 -1192.06859 0.00000 -149.77761 0.00000 DYNA PRESS> 0.00000 -108.35074 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 -997.61377 244.40269 -1242.01647 296.00248 DYNA PROP> 21.03985 -995.20624 251.26021 2.40753 726.14605 DYNA INTERN> 80.47736 119.67090 0.00000 40.00706 32.80316 DYNA EXTERN> -183.39080 -1186.10175 0.00000 -145.48240 0.00000 DYNA PRESS> 0.00000 -484.09737 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 -998.80317 256.48392 -1255.28708 310.63436 DYNA PROP> 19.30206 -995.14479 262.47647 3.65837 533.11631 DYNA INTERN> 73.15702 104.65511 0.00000 39.72989 34.14566 DYNA EXTERN> -177.23989 -1182.16512 0.00000 -147.56974 0.00000 DYNA PRESS> 0.00000 -355.41087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80317 256.48392 -1255.28708 310.63436 DYNA PROP> 19.30206 -996.81326 262.47647 1.98991 533.11631 DYNA INTERN> 73.15702 104.65511 0.00000 39.72989 34.14566 DYNA EXTERN> -177.23989 -1182.16512 0.00000 -147.56974 0.00000 DYNA PRESS> 0.00000 -355.41087 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 -997.37029 237.43440 -1234.80468 287.56300 DYNA PROP> 22.06094 -995.38087 244.93644 1.98942 -111.14053 DYNA INTERN> 90.81311 113.66547 0.00000 34.24581 39.66501 DYNA EXTERN> -185.48985 -1176.88968 0.00000 -150.81456 0.00000 DYNA PRESS> 0.00000 74.09369 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 -998.19085 253.85462 -1252.04547 307.44995 DYNA PROP> 21.04349 -995.31432 260.53705 2.87653 -145.80539 DYNA INTERN> 83.89354 101.69783 0.00000 37.31912 33.93195 DYNA EXTERN> -171.13742 -1186.46942 0.00000 -151.28106 0.00000 DYNA PRESS> 0.00000 97.20360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19085 253.85462 -1252.04547 307.44995 DYNA PROP> 21.04349 -996.07825 260.53705 2.11260 -145.80539 DYNA INTERN> 83.89354 101.69783 0.00000 37.31912 33.93195 DYNA EXTERN> -171.13742 -1186.46942 0.00000 -151.28106 0.00000 DYNA PRESS> 0.00000 97.20360 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 -997.80240 240.41410 -1238.21650 291.17178 DYNA PROP> 21.20573 -995.27324 247.37429 2.52916 1051.57839 DYNA INTERN> 85.04248 108.63279 0.00000 47.55843 34.88182 DYNA EXTERN> -195.59013 -1165.23490 0.00000 -153.50698 0.00000 DYNA PRESS> 0.00000 -701.05226 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 -997.66898 240.76798 -1238.43696 291.60038 DYNA PROP> 21.47726 -995.21951 247.79017 2.44948 104.62293 DYNA INTERN> 84.67382 111.60708 0.00000 36.84939 38.33341 DYNA EXTERN> -179.05587 -1180.24129 0.00000 -150.60351 0.00000 DYNA PRESS> 0.00000 -69.74862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.66898 240.76798 -1238.43696 291.60038 DYNA PROP> 21.47726 -994.93406 247.79017 2.73492 104.62293 DYNA INTERN> 84.67382 111.60708 0.00000 36.84939 38.33341 DYNA EXTERN> -179.05587 -1180.24129 0.00000 -150.60351 0.00000 DYNA PRESS> 0.00000 -69.74862 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 -997.24771 245.03538 -1242.28309 296.76874 DYNA PROP> 21.48568 -995.21935 252.19805 2.02836 344.60768 DYNA INTERN> 81.87646 120.61243 0.00000 46.35717 35.56610 DYNA EXTERN> -190.62321 -1191.30567 0.00000 -144.76637 0.00000 DYNA PRESS> 0.00000 -229.73845 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 -997.05446 234.69020 -1231.74466 284.23942 DYNA PROP> 21.19121 -995.11291 241.80654 1.94154 -71.48670 DYNA INTERN> 71.02515 118.80402 0.00000 45.35970 44.59724 DYNA EXTERN> -181.07744 -1187.85476 0.00000 -142.59856 0.00000 DYNA PRESS> 0.00000 47.65780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.05446 234.69020 -1231.74466 284.23942 DYNA PROP> 21.19121 -994.72005 241.80654 2.33440 -71.48670 DYNA INTERN> 71.02515 118.80402 0.00000 45.35970 44.59724 DYNA EXTERN> -181.07744 -1187.85476 0.00000 -142.59856 0.00000 DYNA PRESS> 0.00000 47.65780 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 -998.50359 263.33669 -1261.84028 318.93394 DYNA PROP> 19.10797 -995.00762 269.10362 3.49597 110.94889 DYNA INTERN> 63.85672 111.51695 0.00000 39.61756 31.81031 DYNA EXTERN> -179.21793 -1183.83847 0.00000 -145.58543 0.00000 DYNA PRESS> 0.00000 -73.96593 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 -997.62107 251.27162 -1248.89269 304.32161 DYNA PROP> 21.25058 -995.28577 258.29106 2.33530 563.79000 DYNA INTERN> 76.57601 105.13602 0.00000 45.67182 34.34669 DYNA EXTERN> -197.22467 -1159.07769 0.00000 -154.32087 0.00000 DYNA PRESS> 0.00000 -375.86000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.56734 246.49438 -1244.06172 298.53577 AVER PROP> 21.07835 -995.22735 253.51497 2.33999 237.45773 AVER INTERN> 78.63843 111.65491 0.00000 40.49503 37.56641 AVER EXTERN> -180.44912 -1183.87979 0.00000 -148.08758 0.00000 AVER PRESS> 0.00000 -158.30516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 704.00000 0.40675 9.36044 9.61497 11.33667 FLUC PROP> 0.65353 0.09681 9.11277 0.42469 330.15857 FLUC INTERN> 6.34724 7.13962 0.00000 4.30306 4.14497 FLUC EXTERN> 8.20562 8.00291 0.00000 3.39753 0.00000 FLUC PRESS> 0.00000 220.10571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82502850E-04 1.82502850E-04 E AT STEP 0 : -995.31870 -995.31870 CORR. COEFFICIENT : 0.54422394 0.54422394 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.62107 251.27162 -1248.89269 304.32161 DYNA PROP> 21.25058 -994.69584 258.29106 2.92523 563.79000 DYNA INTERN> 76.57601 105.13602 0.00000 45.67182 34.34669 DYNA EXTERN> -197.22467 -1159.07769 0.00000 -154.32087 0.00000 DYNA PRESS> 0.00000 -375.86000 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 -998.21336 260.28356 -1258.49693 315.23621 DYNA PROP> 20.35648 -995.39055 266.73955 2.82281 -54.03772 DYNA INTERN> 64.84995 117.27674 0.00000 37.85825 33.22712 DYNA EXTERN> -179.47210 -1178.82626 0.00000 -153.41063 0.00000 DYNA PRESS> 0.00000 36.02514 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 -997.55167 233.30019 -1230.85187 282.55595 DYNA PROP> 21.51237 -995.41322 240.45941 2.13845 183.27173 DYNA INTERN> 87.31059 115.60105 0.00000 42.90339 36.00176 DYNA EXTERN> -177.69156 -1183.19291 0.00000 -151.78419 0.00000 DYNA PRESS> 0.00000 -122.18115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352200 704.40000 -997.55167 233.30019 -1230.85187 282.55595 DYNA PROP> 21.51237 -995.22871 240.45941 2.32296 183.27173 DYNA INTERN> 87.31059 115.60105 0.00000 42.90339 36.00176 DYNA EXTERN> -177.69156 -1183.19291 0.00000 -151.78419 0.00000 DYNA PRESS> 0.00000 -122.18115 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 -997.73262 247.08867 -1244.82129 299.25554 DYNA PROP> 20.96734 -995.25942 253.76896 2.47320 208.54282 DYNA INTERN> 78.30690 105.94372 0.00000 45.98298 34.86716 DYNA EXTERN> -187.41824 -1173.50346 0.00000 -149.00036 0.00000 DYNA PRESS> 0.00000 -139.02855 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 -997.32346 240.33342 -1237.65688 291.07407 DYNA PROP> 21.14197 -995.37625 247.22249 1.94722 -27.33795 DYNA INTERN> 68.35574 110.08654 0.00000 52.66380 49.79279 DYNA EXTERN> -188.02466 -1181.24153 0.00000 -149.28956 0.00000 DYNA PRESS> 0.00000 18.22530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.32346 240.33342 -1237.65688 291.07407 DYNA PROP> 21.14197 -996.84720 247.22249 0.47626 -27.33795 DYNA INTERN> 68.35574 110.08654 0.00000 52.66380 49.79279 DYNA EXTERN> -188.02466 -1181.24153 0.00000 -149.28956 0.00000 DYNA PRESS> 0.00000 18.22530 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 -997.13387 252.09185 -1249.22572 305.31502 DYNA PROP> 21.20003 -995.35831 259.16495 1.77556 396.12320 DYNA INTERN> 83.02245 114.85842 0.00000 38.77717 33.00302 DYNA EXTERN> -194.20939 -1173.76805 0.00000 -150.90934 0.00000 DYNA PRESS> 0.00000 -264.08213 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 -997.87630 273.93126 -1271.80756 331.76530 DYNA PROP> 20.04867 -995.25685 280.33358 2.61945 271.19122 DYNA INTERN> 73.21775 104.45787 0.00000 35.25591 30.54324 DYNA EXTERN> -177.05426 -1189.81548 0.00000 -148.41259 0.00000 DYNA PRESS> 0.00000 -180.79415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87630 273.93126 -1271.80756 331.76530 DYNA PROP> 20.04867 -995.42754 280.33358 2.44876 271.19122 DYNA INTERN> 73.21775 104.45787 0.00000 35.25591 30.54324 DYNA EXTERN> -177.05426 -1189.81548 0.00000 -148.41259 0.00000 DYNA PRESS> 0.00000 -180.79415 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 -997.98593 258.81448 -1256.80042 313.45697 DYNA PROP> 19.27801 -995.11099 264.88564 2.87494 -69.66607 DYNA INTERN> 66.66395 107.09290 0.00000 45.83577 38.33993 DYNA EXTERN> -176.96659 -1190.03418 0.00000 -147.73220 0.00000 DYNA PRESS> 0.00000 46.44405 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 -997.70079 259.37912 -1257.07991 314.14082 DYNA PROP> 20.88935 -995.32753 266.29151 2.37325 437.72220 DYNA INTERN> 77.57093 105.01396 0.00000 45.52022 39.68593 DYNA EXTERN> -189.66150 -1187.90512 0.00000 -147.30432 0.00000 DYNA PRESS> 0.00000 -291.81480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98741 OLD TEMPERATURE - 314.1408 NEW TEMPERATURE - 306.2789 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0153217 VELOCITY : -3.09544781E-14 2.14967826E-14 6.94503531E-04 ANGULAR MOMENTUM : -164.52889 -196.62089 2.92749226E-10 KINETIC ENERGY : 8.48226284E-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> 352800 705.60000 -1004.31921 252.76069 -1257.07991 306.12507 DYNA PROP> 20.88935 -1002.01176 259.67105 2.30745 436.95361 DYNA INTERN> 77.57093 105.01396 0.00000 45.52022 39.68593 DYNA EXTERN> -189.66150 -1187.90512 0.00000 -147.30432 0.00000 DYNA PRESS> 0.00000 -291.30241 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 -1004.44024 239.64224 -1244.08248 290.23697 DYNA PROP> 20.76965 -1002.00268 246.47091 2.43756 643.47109 DYNA INTERN> 80.59131 106.14831 0.00000 43.91025 44.20028 DYNA EXTERN> -191.82229 -1181.57842 0.00000 -145.53192 0.00000 DYNA PRESS> 0.00000 -428.98072 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 -1004.43707 235.54836 -1239.98543 285.27877 DYNA PROP> 20.92161 -1002.03875 242.42621 2.39832 255.98035 DYNA INTERN> 84.86857 114.73166 0.00000 34.57649 36.14290 DYNA EXTERN> -181.40772 -1184.68423 0.00000 -144.21311 0.00000 DYNA PRESS> 0.00000 -170.65357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.93091 246.16507 -1245.09599 298.13694 AVER PROP> 20.83898 -996.64778 253.01555 2.28314 258.13690 AVER INTERN> 77.87281 113.08881 0.00000 42.02664 37.27684 AVER EXTERN> -184.92354 -1181.05783 0.00000 -149.37973 0.00000 AVER PRESS> 0.00000 -172.09127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 706.00000 2.72095 9.29171 9.33151 11.25344 FLUC PROP> 0.62972 2.68742 9.07160 0.38958 227.64335 FLUC INTERN> 6.16820 7.02914 0.00000 5.25845 4.43331 FLUC EXTERN> 7.18953 7.44456 0.00000 2.75911 0.00000 FLUC PRESS> 0.00000 151.76223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.33709266E-03 -6.33709266E-03 E AT STEP 0 : -993.47606 -993.47606 CORR. COEFFICIENT : -0.68071197 -0.68071197 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.43707 235.54836 -1239.98543 285.27877 DYNA PROP> 20.92161 -1002.96573 242.42621 1.47134 255.98035 DYNA INTERN> 84.86857 114.73166 0.00000 34.57649 36.14290 DYNA EXTERN> -181.40772 -1184.68423 0.00000 -144.21311 0.00000 DYNA PRESS> 0.00000 -170.65357 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 -1004.05431 232.89000 -1236.94431 282.05916 DYNA PROP> 21.70285 -1002.10517 240.28986 1.94914 -157.54956 DYNA INTERN> 82.73620 117.84995 0.00000 39.80722 39.67262 DYNA EXTERN> -175.73647 -1194.65046 0.00000 -146.62336 0.00000 DYNA PRESS> 0.00000 105.03304 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 -1003.32862 239.05434 -1242.38296 289.52495 DYNA PROP> 22.58177 -1002.07539 247.03795 1.25323 189.78122 DYNA INTERN> 90.89550 103.04645 0.00000 35.14654 40.01290 DYNA EXTERN> -185.34910 -1175.99408 0.00000 -150.14118 0.00000 DYNA PRESS> 0.00000 -126.52081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.32862 239.05434 -1242.38296 289.52495 DYNA PROP> 22.58177 -999.79975 247.03795 3.52887 189.78122 DYNA INTERN> 90.89550 103.04645 0.00000 35.14654 40.01290 DYNA EXTERN> -185.34910 -1175.99408 0.00000 -150.14118 0.00000 DYNA PRESS> 0.00000 -126.52081 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 -1004.40925 238.80897 -1243.21823 289.22778 DYNA PROP> 20.95895 -1001.87002 245.68154 2.53923 400.99574 DYNA INTERN> 77.96142 121.14675 0.00000 37.84991 35.11544 DYNA EXTERN> -186.32486 -1177.03958 0.00000 -151.92730 0.00000 DYNA PRESS> 0.00000 -267.33050 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 -1004.26814 241.52870 -1245.79684 292.52171 DYNA PROP> 20.58509 -1001.92515 248.27223 2.34299 655.11581 DYNA INTERN> 83.18667 118.80939 0.00000 34.13770 32.15362 DYNA EXTERN> -177.60988 -1184.55164 0.00000 -151.92270 0.00000 DYNA PRESS> 0.00000 -436.74387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.26814 241.52870 -1245.79684 292.52171 DYNA PROP> 20.58509 -1001.97401 248.27223 2.29413 655.11581 DYNA INTERN> 83.18667 118.80939 0.00000 34.13770 32.15362 DYNA EXTERN> -177.60988 -1184.55164 0.00000 -151.92270 0.00000 DYNA PRESS> 0.00000 -436.74387 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 -1004.11919 239.78739 -1243.90658 290.41277 DYNA PROP> 21.27520 -1002.00076 246.63389 2.11844 554.52193 DYNA INTERN> 83.89969 116.71457 0.00000 38.77010 37.95542 DYNA EXTERN> -182.56225 -1187.79008 0.00000 -150.89403 0.00000 DYNA PRESS> 0.00000 -369.68129 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 -1003.75062 239.77720 -1243.52782 290.40042 DYNA PROP> 21.39223 -1001.92306 246.81142 1.82757 483.85370 DYNA INTERN> 82.04816 122.34802 0.00000 34.47926 32.18337 DYNA EXTERN> -193.19425 -1171.05176 0.00000 -150.34062 0.00000 DYNA PRESS> 0.00000 -322.56913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.75062 239.77720 -1243.52782 290.40042 DYNA PROP> 21.39223 -1000.49351 246.81142 3.25712 483.85370 DYNA INTERN> 82.04816 122.34802 0.00000 34.47926 32.18337 DYNA EXTERN> -193.19425 -1171.05176 0.00000 -150.34062 0.00000 DYNA PRESS> 0.00000 -322.56913 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 -1004.33122 252.57757 -1256.90878 305.90328 DYNA PROP> 20.35877 -1001.97685 259.13373 2.35436 228.11981 DYNA INTERN> 70.50472 109.47854 0.00000 38.44488 30.67004 DYNA EXTERN> -172.20392 -1183.40782 0.00000 -150.39521 0.00000 DYNA PRESS> 0.00000 -152.07988 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 -1003.99614 237.77098 -1241.76712 287.97064 DYNA PROP> 20.87744 -1001.95228 244.71127 2.04386 -512.47297 DYNA INTERN> 86.25076 106.05731 0.00000 41.22046 36.62888 DYNA EXTERN> -175.03214 -1190.87068 0.00000 -146.02171 0.00000 DYNA PRESS> 0.00000 341.64865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.99614 237.77098 -1241.76712 287.97064 DYNA PROP> 20.87744 -1001.51107 244.71127 2.48507 -512.47297 DYNA INTERN> 86.25076 106.05731 0.00000 41.22046 36.62888 DYNA EXTERN> -175.03214 -1190.87068 0.00000 -146.02171 0.00000 DYNA PRESS> 0.00000 341.64865 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 -1003.20867 210.94823 -1214.15690 255.48490 DYNA PROP> 22.39577 -1002.02582 218.86828 1.18285 -105.52035 DYNA INTERN> 89.76040 123.63621 0.00000 38.76750 41.61883 DYNA EXTERN> -170.84435 -1188.34355 0.00000 -148.75194 0.00000 DYNA PRESS> 0.00000 70.34690 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 -1004.48265 250.56431 -1255.04696 303.46497 DYNA PROP> 20.86076 -1001.96523 257.32046 2.51741 376.78428 DYNA INTERN> 75.17705 102.64701 0.00000 41.60931 31.56164 DYNA EXTERN> -185.66722 -1171.67874 0.00000 -148.69601 0.00000 DYNA PRESS> 0.00000 -251.18952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.25920 242.60522 -1246.86443 293.82551 AVER PROP> 21.08909 -1001.97107 249.46964 2.28814 235.95302 AVER INTERN> 80.05632 111.03118 0.00000 38.43142 36.69595 AVER EXTERN> -181.98839 -1181.76265 0.00000 -149.32826 0.00000 AVER PRESS> 0.00000 -157.30201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 708.00000 0.37584 7.98360 8.23055 9.66914 FLUC PROP> 0.64344 0.06132 7.74555 0.40448 281.54103 FLUC INTERN> 5.94455 7.04062 0.00000 4.23520 4.04245 FLUC EXTERN> 8.27679 7.99086 0.00000 2.17863 0.00000 FLUC PRESS> 0.00000 187.69402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59470382E-05 2.59470382E-05 E AT STEP 0 : -1001.9841 -1001.9841 CORR. COEFFICIENT : 0.12214624 0.12214624 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.48265 250.56431 -1255.04696 303.46497 DYNA PROP> 20.86076 -1003.22866 257.32046 1.25399 376.78428 DYNA INTERN> 75.17705 102.64701 0.00000 41.60931 31.56164 DYNA EXTERN> -185.66722 -1171.67874 0.00000 -148.69601 0.00000 DYNA PRESS> 0.00000 -251.18952 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 -1004.52517 242.77035 -1247.29551 294.02550 DYNA PROP> 20.98597 -1001.92679 249.41544 2.59837 641.81875 DYNA INTERN> 79.43101 107.88106 0.00000 37.65664 40.23619 DYNA EXTERN> -192.08485 -1169.90009 0.00000 -150.51548 0.00000 DYNA PRESS> 0.00000 -427.87916 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 -1003.87642 230.35599 -1234.23241 278.99015 DYNA PROP> 20.85175 -1002.06479 237.58560 1.81163 748.01534 DYNA INTERN> 81.50596 113.52515 0.00000 45.76814 45.06318 DYNA EXTERN> -186.55086 -1182.52376 0.00000 -151.02024 0.00000 DYNA PRESS> 0.00000 -498.67690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.87642 230.35599 -1234.23241 278.99015 DYNA PROP> 20.85175 -1000.17470 237.58560 3.70172 748.01534 DYNA INTERN> 81.50596 113.52515 0.00000 45.76814 45.06318 DYNA EXTERN> -186.55086 -1182.52376 0.00000 -151.02024 0.00000 DYNA PRESS> 0.00000 -498.67690 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 -1004.12983 239.30231 -1243.43213 289.82527 DYNA PROP> 20.80196 -1001.95588 246.07524 2.17394 225.37320 DYNA INTERN> 80.03345 118.25638 0.00000 38.81465 35.47525 DYNA EXTERN> -180.95928 -1185.66077 0.00000 -149.39180 0.00000 DYNA PRESS> 0.00000 -150.24880 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 -1004.84082 247.49513 -1252.33595 299.74781 DYNA PROP> 20.21020 -1001.91156 253.53299 2.92926 763.70436 DYNA INTERN> 84.41633 104.16402 0.00000 45.47331 30.45656 DYNA EXTERN> -192.44082 -1173.86438 0.00000 -150.54096 0.00000 DYNA PRESS> 0.00000 -509.13624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354400 708.80000 -1004.84082 247.49513 -1252.33595 299.74781 DYNA PROP> 20.21020 -1003.33696 253.53299 1.50386 763.70436 DYNA INTERN> 84.41633 104.16402 0.00000 45.47331 30.45656 DYNA EXTERN> -192.44082 -1173.86438 0.00000 -150.54096 0.00000 DYNA PRESS> 0.00000 -509.13624 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 -1004.40726 236.29028 -1240.69754 286.17733 DYNA PROP> 20.98677 -1001.95178 242.88823 2.45548 -65.11479 DYNA INTERN> 81.42349 111.05576 0.00000 40.28536 42.35388 DYNA EXTERN> -183.72332 -1183.18004 0.00000 -148.91267 0.00000 DYNA PRESS> 0.00000 43.40986 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 -1004.23987 245.06421 -1249.30408 296.80366 DYNA PROP> 20.50178 -1002.07926 251.85963 2.16061 496.99685 DYNA INTERN> 80.51209 99.70857 0.00000 37.30645 33.25080 DYNA EXTERN> -171.81834 -1179.09741 0.00000 -149.16623 0.00000 DYNA PRESS> 0.00000 -331.33123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.23987 245.06421 -1249.30408 296.80366 DYNA PROP> 20.50178 -1002.76249 251.85963 1.47738 496.99685 DYNA INTERN> 80.51209 99.70857 0.00000 37.30645 33.25080 DYNA EXTERN> -171.81834 -1179.09741 0.00000 -149.16623 0.00000 DYNA PRESS> 0.00000 -331.33123 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 -1004.11516 240.87504 -1244.99019 291.73004 DYNA PROP> 21.14322 -1001.98465 247.74522 2.13051 24.99748 DYNA INTERN> 86.54224 98.81207 0.00000 45.52697 37.75277 DYNA EXTERN> -172.13063 -1193.92395 0.00000 -147.56968 0.00000 DYNA PRESS> 0.00000 -16.66499 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 -1004.78620 248.54455 -1253.33075 301.01879 DYNA PROP> 20.32573 -1001.93431 254.96373 2.85189 -14.65363 DYNA INTERN> 70.61876 102.47361 0.00000 45.35436 31.18186 DYNA EXTERN> -171.92335 -1184.92475 0.00000 -146.11124 0.00000 DYNA PRESS> 0.00000 9.76909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.78620 248.54455 -1253.33075 301.01879 DYNA PROP> 20.32573 -1000.99977 254.96373 3.78643 -14.65363 DYNA INTERN> 70.61876 102.47361 0.00000 45.35436 31.18186 DYNA EXTERN> -171.92335 -1184.92475 0.00000 -146.11124 0.00000 DYNA PRESS> 0.00000 9.76909 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 -1004.70598 240.38455 -1245.09053 291.13600 DYNA PROP> 20.45804 -1001.86048 246.85384 2.84550 483.01076 DYNA INTERN> 78.67440 102.59900 0.00000 45.23277 34.97482 DYNA EXTERN> -176.49845 -1186.53003 0.00000 -143.54305 0.00000 DYNA PRESS> 0.00000 -322.00717 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 -1004.00998 234.52896 -1238.53893 284.04414 DYNA PROP> 21.82667 -1001.89555 241.79000 2.11443 91.13110 DYNA INTERN> 85.10190 112.94797 0.00000 41.52529 36.95573 DYNA EXTERN> -187.99331 -1181.87861 0.00000 -145.19790 0.00000 DYNA PRESS> 0.00000 -60.75407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.23563 241.00343 -1245.23906 291.88555 AVER PROP> 20.97448 -1001.97279 247.79430 2.26284 257.35445 AVER INTERN> 79.92026 109.27718 0.00000 40.44211 36.62681 AVER EXTERN> -181.73217 -1181.50913 0.00000 -148.26412 0.00000 AVER PRESS> 0.00000 -171.56963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 710.00000 0.33480 8.49844 8.72686 10.29269 FLUC PROP> 0.58855 0.06408 8.28236 0.35883 310.92453 FLUC INTERN> 6.01300 7.15554 0.00000 3.69885 4.46392 FLUC EXTERN> 7.95127 6.84781 0.00000 2.25260 0.00000 FLUC PRESS> 0.00000 207.28302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.60481812E-05 5.60481812E-05 E AT STEP 0 : -1002.0008 -1002.0008 CORR. COEFFICIENT : 0.25248800 0.25248800 VELOCITIES HAVE BEEN SCALED - 1.03971 OLD TEMPERATURE - 284.0441 NEW TEMPERATURE - 307.0479 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.6284178 VELOCITY : -6.03772552E-15 1.19740615E-14 -1.39669478E-02 ANGULAR MOMENTUM : -155.75602 -42.825806 1.99770474E-10 KINETIC ENERGY : 0.34305664 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.42408 253.11486 -1238.53893 306.55401 DYNA PROP> 21.82667 -983.00376 260.38263 2.42032 93.84209 DYNA INTERN> 85.10190 112.94797 0.00000 41.52529 36.95573 DYNA EXTERN> -187.99331 -1181.87861 0.00000 -145.19790 0.00000 DYNA PRESS> 0.00000 -62.56139 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 -985.22399 250.79122 -1236.01521 303.73979 DYNA PROP> 21.41321 -983.04222 258.19142 2.18177 808.81904 DYNA INTERN> 82.25717 111.36278 0.00000 41.93702 44.59575 DYNA EXTERN> -181.74989 -1186.21380 0.00000 -148.20424 0.00000 DYNA PRESS> 0.00000 -539.21269 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 -985.46294 260.99187 -1246.45481 316.09407 DYNA PROP> 22.01979 -982.99501 268.06387 2.46794 34.15563 DYNA INTERN> 88.00667 98.24233 0.00000 39.34130 30.14277 DYNA EXTERN> -179.65060 -1177.63909 0.00000 -144.89820 0.00000 DYNA PRESS> 0.00000 -22.77042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98200 OLD TEMPERATURE - 316.0941 NEW TEMPERATURE - 304.8169 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.6389230 VELOCITY : 1.70242180E-14 8.94288810E-15 -2.71426773E-03 ANGULAR MOMENTUM : 46.313906 -11.144629 -2.30860174E-10 KINETIC ENERGY : 1.29559175E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79490 251.65991 -1246.45481 304.79188 DYNA PROP> 22.01979 -992.43768 258.73006 2.35723 33.14011 DYNA INTERN> 88.00667 98.24233 0.00000 39.34130 30.14277 DYNA EXTERN> -179.65060 -1177.63909 0.00000 -144.89820 0.00000 DYNA PRESS> 0.00000 -22.09341 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 -995.02268 248.19977 -1243.22245 300.60121 DYNA PROP> 20.70919 -992.40404 255.09666 2.61864 -100.09994 DYNA INTERN> 76.82776 116.66803 0.00000 39.92574 38.58126 DYNA EXTERN> -187.15114 -1184.70891 0.00000 -143.36519 0.00000 DYNA PRESS> 0.00000 66.73329 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 -994.58700 234.71879 -1229.30579 284.27405 DYNA PROP> 21.33722 -992.44104 241.90612 2.14597 239.92965 DYNA INTERN> 81.51165 120.36213 0.00000 33.55845 37.91504 DYNA EXTERN> -181.69567 -1176.75546 0.00000 -144.20194 0.00000 DYNA PRESS> 0.00000 -159.95310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355400 710.80000 -994.58700 234.71879 -1229.30579 284.27405 DYNA PROP> 21.33722 -990.25934 241.90612 4.32766 239.92965 DYNA INTERN> 81.51165 120.36213 0.00000 33.55845 37.91504 DYNA EXTERN> -181.69567 -1176.75546 0.00000 -144.20194 0.00000 DYNA PRESS> 0.00000 -159.95310 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 -994.05446 226.40088 -1220.45534 274.20001 DYNA PROP> 21.83358 -992.43148 234.25037 1.62297 379.87821 DYNA INTERN> 86.00256 125.80056 0.00000 47.49418 32.78110 DYNA EXTERN> -181.44466 -1186.06905 0.00000 -145.02003 0.00000 DYNA PRESS> 0.00000 -253.25214 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 -995.41065 259.64995 -1255.06060 314.46882 DYNA PROP> 21.14070 -992.39111 266.25437 3.01954 398.29846 DYNA INTERN> 81.75858 93.37663 0.00000 44.45066 33.53393 DYNA EXTERN> -186.95939 -1171.61889 0.00000 -149.60213 0.00000 DYNA PRESS> 0.00000 -265.53231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41065 259.64995 -1255.06060 314.46882 DYNA PROP> 21.14070 -993.73696 266.25437 1.67369 398.29846 DYNA INTERN> 81.75858 93.37663 0.00000 44.45066 33.53393 DYNA EXTERN> -186.95939 -1171.61889 0.00000 -149.60213 0.00000 DYNA PRESS> 0.00000 -265.53231 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 -994.33333 232.09973 -1226.43306 281.10204 DYNA PROP> 22.34740 -992.42155 239.71368 1.91177 -115.98040 DYNA INTERN> 85.05410 123.19138 0.00000 40.95846 39.23761 DYNA EXTERN> -180.99895 -1185.45602 0.00000 -148.41964 0.00000 DYNA PRESS> 0.00000 77.32027 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 -994.71559 241.26127 -1235.97686 292.19782 DYNA PROP> 21.73225 -992.41572 248.63814 2.29986 255.13308 DYNA INTERN> 80.63463 106.88306 0.00000 32.82410 37.78614 DYNA EXTERN> -161.70005 -1184.39615 0.00000 -148.00859 0.00000 DYNA PRESS> 0.00000 -170.08872 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> 355800 711.60000 -994.71559 241.26127 -1235.97686 292.19782 DYNA PROP> 21.73225 -992.36615 248.63814 2.34944 255.13308 DYNA INTERN> 80.63463 106.88306 0.00000 32.82410 37.78614 DYNA EXTERN> -161.70005 -1184.39615 0.00000 -148.00859 0.00000 DYNA PRESS> 0.00000 -170.08872 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 -994.23461 233.74206 -1227.97667 283.09111 DYNA PROP> 21.79606 -992.31267 241.22572 1.92195 561.96330 DYNA INTERN> 88.05783 119.89153 0.00000 32.29398 37.87200 DYNA EXTERN> -188.23545 -1170.01773 0.00000 -147.83882 0.00000 DYNA PRESS> 0.00000 -374.64220 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 -994.93432 251.99950 -1246.93382 305.20317 DYNA PROP> 20.31980 -992.30542 258.72405 2.62890 -42.31557 DYNA INTERN> 76.00142 103.38824 0.00000 44.07330 34.98704 DYNA EXTERN> -174.38276 -1188.29196 0.00000 -142.70910 0.00000 DYNA PRESS> 0.00000 28.21038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.90988 247.72984 -1240.63973 300.03208 AVER PROP> 21.43359 -990.52992 254.86683 2.37997 262.12050 AVER INTERN> 82.55712 114.62978 0.00000 38.70416 36.20771 AVER EXTERN> -182.40744 -1183.92410 0.00000 -146.40696 0.00000 AVER PRESS> 0.00000 -174.74700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 712.00000 3.76147 8.59058 8.63683 10.40427 FLUC PROP> 0.58471 3.76641 8.40531 0.36441 243.88561 FLUC INTERN> 6.20198 7.82470 0.00000 4.61602 4.25103 FLUC EXTERN> 6.33942 7.00380 0.00000 2.27341 0.00000 FLUC PRESS> 0.00000 162.59041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.96908162E-03 -8.96908162E-03 E AT STEP 0 : -986.04089 -986.04089 CORR. COEFFICIENT : -0.68743107 -0.68743107 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93432 251.99950 -1246.93382 305.20317 DYNA PROP> 20.31980 -992.93419 258.72405 2.00013 -42.31557 DYNA INTERN> 76.00142 103.38824 0.00000 44.07330 34.98704 DYNA EXTERN> -174.38276 -1188.29196 0.00000 -142.70910 0.00000 DYNA PRESS> 0.00000 28.21038 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 -995.04188 245.30581 -1240.34769 297.09626 DYNA PROP> 20.91338 -992.26868 252.01637 2.77321 752.89704 DYNA INTERN> 84.78991 114.84441 0.00000 38.48403 34.35687 DYNA EXTERN> -189.13527 -1177.64858 0.00000 -146.03906 0.00000 DYNA PRESS> 0.00000 -501.93136 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 -995.09439 252.50019 -1247.59458 305.80957 DYNA PROP> 20.32276 -992.40370 259.21638 2.69070 136.02817 DYNA INTERN> 69.66996 122.32933 0.00000 44.49157 33.01311 DYNA EXTERN> -182.30600 -1188.52268 0.00000 -146.26987 0.00000 DYNA PRESS> 0.00000 -90.68545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09439 252.50019 -1247.59458 305.80957 DYNA PROP> 20.32276 -993.81695 259.21638 1.27744 136.02817 DYNA INTERN> 69.66996 122.32933 0.00000 44.49157 33.01311 DYNA EXTERN> -182.30600 -1188.52268 0.00000 -146.26987 0.00000 DYNA PRESS> 0.00000 -90.68545 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 -995.22860 259.20103 -1254.42964 313.92514 DYNA PROP> 20.49183 -992.34610 265.63894 2.88250 156.61290 DYNA INTERN> 76.55210 105.60152 0.00000 36.69065 42.68829 DYNA EXTERN> -182.50264 -1186.43044 0.00000 -147.02912 0.00000 DYNA PRESS> 0.00000 -104.40860 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 -994.84066 242.93416 -1237.77482 294.22390 DYNA PROP> 21.08912 -992.35669 249.73036 2.48398 59.27585 DYNA INTERN> 76.16453 121.85146 0.00000 49.79757 38.61918 DYNA EXTERN> -190.63543 -1187.27001 0.00000 -146.30212 0.00000 DYNA PRESS> 0.00000 -39.51723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.84066 242.93416 -1237.77482 294.22390 DYNA PROP> 21.08912 -995.27181 249.73036 -0.43115 59.27585 DYNA INTERN> 76.16453 121.85146 0.00000 49.79757 38.61918 DYNA EXTERN> -190.63543 -1187.27001 0.00000 -146.30212 0.00000 DYNA PRESS> 0.00000 -39.51723 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 -994.44636 234.37244 -1228.81880 283.85457 DYNA PROP> 22.00550 -992.38111 241.69091 2.06525 531.83831 DYNA INTERN> 84.17783 100.31261 0.00000 35.70396 45.13781 DYNA EXTERN> -172.52234 -1176.31126 0.00000 -145.31741 0.00000 DYNA PRESS> 0.00000 -354.55887 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 -994.65961 252.56815 -1247.22776 305.89188 DYNA PROP> 21.81341 -992.44624 259.75012 2.21337 282.19471 DYNA INTERN> 86.57836 108.69803 0.00000 36.10036 30.96197 DYNA EXTERN> -168.87181 -1192.58198 0.00000 -148.11268 0.00000 DYNA PRESS> 0.00000 -188.12980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356600 713.20000 -994.65961 252.56815 -1247.22776 305.89188 DYNA PROP> 21.81341 -994.62594 259.75012 0.03367 282.19471 DYNA INTERN> 86.57836 108.69803 0.00000 36.10036 30.96197 DYNA EXTERN> -168.87181 -1192.58198 0.00000 -148.11268 0.00000 DYNA PRESS> 0.00000 -188.12980 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 -995.42368 257.90068 -1253.32437 312.35025 DYNA PROP> 21.07025 -992.37808 264.60498 3.04560 -136.46975 DYNA INTERN> 82.54404 102.01618 0.00000 32.95055 43.42813 DYNA EXTERN> -168.36734 -1199.99907 0.00000 -145.89686 0.00000 DYNA PRESS> 0.00000 90.97983 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 -995.54645 253.36702 -1248.91348 306.85941 DYNA PROP> 20.57600 -992.44529 259.81194 3.10117 593.61741 DYNA INTERN> 83.33055 100.86786 0.00000 45.08889 36.51774 DYNA EXTERN> -176.99420 -1188.29446 0.00000 -149.42986 0.00000 DYNA PRESS> 0.00000 -395.74494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54645 253.36702 -1248.91348 306.85941 DYNA PROP> 20.57600 -993.02362 259.81194 2.52284 593.61741 DYNA INTERN> 83.33055 100.86786 0.00000 45.08889 36.51774 DYNA EXTERN> -176.99420 -1188.29446 0.00000 -149.42986 0.00000 DYNA PRESS> 0.00000 -395.74494 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 -994.22683 237.28052 -1231.50735 287.37663 DYNA PROP> 22.76502 -992.45635 245.02765 1.77047 -14.99592 DYNA INTERN> 84.07122 114.25466 0.00000 43.03039 36.65323 DYNA EXTERN> -183.59352 -1176.03806 0.00000 -149.88526 0.00000 DYNA PRESS> 0.00000 9.99728 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 -994.67929 232.91131 -1227.59060 282.08496 DYNA PROP> 22.05321 -992.40279 240.53172 2.27650 307.78844 DYNA INTERN> 92.23717 119.27242 0.00000 48.01714 32.14663 DYNA EXTERN> -193.04206 -1178.68308 0.00000 -147.53881 0.00000 DYNA PRESS> 0.00000 -205.19229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.76245 246.96263 -1241.72508 299.10288 AVER PROP> 21.47131 -992.39645 254.06131 2.36601 260.19756 AVER INTERN> 81.13023 111.63262 0.00000 41.67037 37.09176 AVER EXTERN> -181.89443 -1184.06462 0.00000 -147.29100 0.00000 AVER PRESS> 0.00000 -173.46504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 714.00000 0.38149 8.10022 8.33392 9.81039 FLUC PROP> 0.68181 0.07912 7.86033 0.40538 270.23113 FLUC INTERN> 6.24074 7.04210 0.00000 5.28742 4.20029 FLUC EXTERN> 6.64092 7.34959 0.00000 1.95139 0.00000 FLUC PRESS> 0.00000 180.15409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19241920E-04 -1.19241920E-04 E AT STEP 0 : -992.33677 -992.33677 CORR. COEFFICIENT : -0.43508006 -0.43508006 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.67929 232.91131 -1227.59060 282.08496 DYNA PROP> 22.05321 -991.89226 240.53172 2.78704 307.78844 DYNA INTERN> 92.23717 119.27242 0.00000 48.01714 32.14663 DYNA EXTERN> -193.04206 -1178.68308 0.00000 -147.53881 0.00000 DYNA PRESS> 0.00000 -205.19229 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 -994.92672 259.07659 -1254.00330 313.77442 DYNA PROP> 21.90606 -992.30547 266.21612 2.62125 519.77137 DYNA INTERN> 93.66348 108.77458 0.00000 34.62865 29.94273 DYNA EXTERN> -181.65347 -1196.56780 0.00000 -142.79146 0.00000 DYNA PRESS> 0.00000 -346.51424 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 -995.11978 266.21460 -1261.33438 322.41945 DYNA PROP> 20.85939 -992.30190 272.80746 2.81788 627.42321 DYNA INTERN> 74.19937 111.57376 0.00000 33.17576 32.23540 DYNA EXTERN> -181.23779 -1185.03790 0.00000 -146.24298 0.00000 DYNA PRESS> 0.00000 -418.28214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.11978 266.21460 -1261.33438 322.41945 DYNA PROP> 20.85939 -994.44193 272.80746 0.67785 627.42321 DYNA INTERN> 74.19937 111.57376 0.00000 33.17576 32.23540 DYNA EXTERN> -181.23779 -1185.03790 0.00000 -146.24298 0.00000 DYNA PRESS> 0.00000 -418.28214 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 -994.63337 247.35602 -1241.98939 299.57933 DYNA PROP> 21.25680 -992.47067 254.29649 2.16270 304.18524 DYNA INTERN> 88.48436 104.94521 0.00000 38.35864 34.33614 DYNA EXTERN> -170.57441 -1188.82284 0.00000 -148.71648 0.00000 DYNA PRESS> 0.00000 -202.79016 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 -994.71996 262.63746 -1257.35743 318.08708 DYNA PROP> 21.01978 -992.51534 269.50923 2.20462 730.01778 DYNA INTERN> 78.78527 102.65029 0.00000 37.72197 34.73628 DYNA EXTERN> -172.46208 -1186.56837 0.00000 -152.22080 0.00000 DYNA PRESS> 0.00000 -486.67852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.71996 262.63746 -1257.35743 318.08708 DYNA PROP> 21.01978 -992.68692 269.50923 2.03304 730.01778 DYNA INTERN> 78.78527 102.65029 0.00000 37.72197 34.73628 DYNA EXTERN> -172.46208 -1186.56837 0.00000 -152.22080 0.00000 DYNA PRESS> 0.00000 -486.67852 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 -995.15869 254.39248 -1249.55116 308.10137 DYNA PROP> 20.44396 -992.40882 260.73246 2.74986 519.60539 DYNA INTERN> 72.35442 107.30478 0.00000 44.03893 32.58487 DYNA EXTERN> -168.12467 -1187.96047 0.00000 -149.74903 0.00000 DYNA PRESS> 0.00000 -346.40359 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 -994.19709 241.13003 -1235.32712 292.03888 DYNA PROP> 21.96417 -992.47505 248.40112 1.72204 441.18474 DYNA INTERN> 91.85455 112.01782 0.00000 39.07705 35.98038 DYNA EXTERN> -179.30683 -1184.04251 0.00000 -150.90758 0.00000 DYNA PRESS> 0.00000 -294.12316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.19709 241.13003 -1235.32712 292.03888 DYNA PROP> 21.96417 -992.59877 248.40112 1.59831 441.18474 DYNA INTERN> 91.85455 112.01782 0.00000 39.07705 35.98038 DYNA EXTERN> -179.30683 -1184.04251 0.00000 -150.90758 0.00000 DYNA PRESS> 0.00000 -294.12316 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 -995.32392 260.49796 -1255.82188 315.49587 DYNA PROP> 20.02777 -992.53152 266.80064 2.79240 283.29156 DYNA INTERN> 68.34213 119.53593 0.00000 39.83018 31.23465 DYNA EXTERN> -188.12868 -1172.51112 0.00000 -154.12497 0.00000 DYNA PRESS> 0.00000 -188.86104 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 -994.47543 242.73095 -1237.20638 293.97778 DYNA PROP> 21.66051 -992.51432 249.72106 1.96111 -256.91946 DYNA INTERN> 82.06790 108.62264 0.00000 39.09905 38.12552 DYNA EXTERN> -176.54625 -1175.90578 0.00000 -152.66946 0.00000 DYNA PRESS> 0.00000 171.27964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47543 242.73095 -1237.20638 293.97778 DYNA PROP> 21.66051 -991.63820 249.72106 2.83723 -256.91946 DYNA INTERN> 82.06790 108.62264 0.00000 39.09905 38.12552 DYNA EXTERN> -176.54625 -1175.90578 0.00000 -152.66946 0.00000 DYNA PRESS> 0.00000 171.27964 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 -994.78642 242.57281 -1237.35924 293.78626 DYNA PROP> 20.82770 -992.44678 249.27064 2.33964 338.83469 DYNA INTERN> 83.78817 111.38325 0.00000 40.49965 37.21644 DYNA EXTERN> -181.47864 -1178.55221 0.00000 -150.21590 0.00000 DYNA PRESS> 0.00000 -225.88979 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 -995.43268 266.44162 -1261.87429 322.69439 DYNA PROP> 19.65003 -992.35094 272.37479 3.08173 259.80447 DYNA INTERN> 71.27211 107.77208 0.00000 39.24930 37.85300 DYNA EXTERN> -185.22018 -1186.82102 0.00000 -145.97957 0.00000 DYNA PRESS> 0.00000 -173.20298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.73665 248.34781 -1243.08447 300.78052 AVER PROP> 21.19036 -992.43846 255.24133 2.29820 250.55878 AVER INTERN> 80.87000 111.87644 0.00000 39.47670 34.76885 AVER EXTERN> -178.63795 -1182.21059 0.00000 -149.22792 0.00000 AVER PRESS> 0.00000 -167.03919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 716.00000 0.34085 8.60415 8.80994 10.42072 FLUC PROP> 0.66897 0.08534 8.41226 0.37297 262.45369 FLUC INTERN> 6.24435 6.89953 0.00000 3.73946 4.08996 FLUC EXTERN> 7.27796 6.79038 0.00000 3.13471 0.00000 FLUC PRESS> 0.00000 174.96913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80695740E-04 -1.80695740E-04 E AT STEP 0 : -992.34802 -992.34802 CORR. COEFFICIENT : -0.61123457 -0.61123457 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.43268 266.44162 -1261.87429 322.69439 DYNA PROP> 19.65003 -994.57357 272.37479 0.85911 259.80447 DYNA INTERN> 71.27211 107.77208 0.00000 39.24930 37.85300 DYNA EXTERN> -185.22018 -1186.82102 0.00000 -145.97957 0.00000 DYNA PRESS> 0.00000 -173.20298 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 -994.36178 249.87956 -1244.24134 302.63565 DYNA PROP> 20.77054 -992.19732 256.52607 2.16447 187.63563 DYNA INTERN> 80.95106 100.81965 0.00000 40.18649 37.40949 DYNA EXTERN> -182.07453 -1178.55906 0.00000 -142.97445 0.00000 DYNA PRESS> 0.00000 -125.09042 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 -994.54962 248.19495 -1242.74457 300.59538 DYNA PROP> 20.22567 -992.30235 254.55720 2.24727 -144.47870 DYNA INTERN> 75.07036 106.67310 0.00000 44.73128 37.39216 DYNA EXTERN> -165.28625 -1194.24762 0.00000 -147.07760 0.00000 DYNA PRESS> 0.00000 96.31913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98940 OLD TEMPERATURE - 300.5954 NEW TEMPERATURE - 294.2559 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.4500641 VELOCITY : -2.86643129E-15 2.89472060E-14 8.80360298E-03 ANGULAR MOMENTUM : 5.8935626 -15.563685 -1.49200757E-10 KINETIC ENERGY : 0.13629619 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.92114 242.82343 -1242.74457 294.08979 DYNA PROP> 20.22567 -997.80230 249.18472 2.11884 -145.05328 DYNA INTERN> 75.07036 106.67310 0.00000 44.73128 37.39216 DYNA EXTERN> -165.28625 -1194.24762 0.00000 -147.07760 0.00000 DYNA PRESS> 0.00000 96.70219 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 -999.86737 245.78693 -1245.65430 297.67897 DYNA PROP> 20.59009 -997.87241 252.34747 1.99496 454.64182 DYNA INTERN> 81.15229 98.75978 0.00000 45.80567 34.56137 DYNA EXTERN> -180.14092 -1173.31544 0.00000 -152.47706 0.00000 DYNA PRESS> 0.00000 -303.09455 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 -1000.13376 245.99559 -1246.12935 297.93168 DYNA PROP> 20.58273 -997.92197 252.45308 2.21179 309.11677 DYNA INTERN> 76.59501 112.77744 0.00000 45.23526 31.67247 DYNA EXTERN> -183.12497 -1174.10399 0.00000 -155.18057 0.00000 DYNA PRESS> 0.00000 -206.07785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.13376 245.99559 -1246.12935 297.93168 DYNA PROP> 20.58273 -998.46812 252.45308 1.66564 309.11677 DYNA INTERN> 76.59501 112.77744 0.00000 45.23526 31.67247 DYNA EXTERN> -183.12497 -1174.10399 0.00000 -155.18057 0.00000 DYNA PRESS> 0.00000 -206.07785 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 -1000.50249 246.69371 -1247.19620 298.77719 DYNA PROP> 19.90389 -997.87508 252.74381 2.62741 187.05912 DYNA INTERN> 71.51767 105.93845 0.00000 35.49503 39.14299 DYNA EXTERN> -173.46822 -1174.50321 0.00000 -151.31890 0.00000 DYNA PRESS> 0.00000 -124.70608 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 -1000.15480 245.72033 -1245.87513 297.59831 DYNA PROP> 20.39506 -997.89061 252.15035 2.26418 -114.41416 DYNA INTERN> 75.63218 111.09349 0.00000 42.58211 28.10785 DYNA EXTERN> -176.06354 -1176.94936 0.00000 -150.27787 0.00000 DYNA PRESS> 0.00000 76.27610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.15480 245.72033 -1245.87513 297.59831 DYNA PROP> 20.39506 -998.65911 252.15035 1.49569 -114.41416 DYNA INTERN> 75.63218 111.09349 0.00000 42.58211 28.10785 DYNA EXTERN> -176.06354 -1176.94936 0.00000 -150.27787 0.00000 DYNA PRESS> 0.00000 76.27610 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 -1000.55118 262.27438 -1262.82556 317.64734 DYNA PROP> 19.31239 -997.70402 268.13067 2.84716 443.17723 DYNA INTERN> 67.32849 115.17500 0.00000 38.19246 32.83009 DYNA EXTERN> -180.32726 -1189.35180 0.00000 -146.67254 0.00000 DYNA PRESS> 0.00000 -295.45149 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 -1000.04568 241.43967 -1241.48535 292.41388 DYNA PROP> 20.81043 -997.89579 247.93204 2.14989 724.72493 DYNA INTERN> 78.08725 112.45569 0.00000 47.06734 35.60676 DYNA EXTERN> -175.84292 -1189.71484 0.00000 -149.14463 0.00000 DYNA PRESS> 0.00000 -483.14995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.04568 241.43967 -1241.48535 292.41388 DYNA PROP> 20.81043 -999.97116 247.93204 0.07452 724.72493 DYNA INTERN> 78.08725 112.45569 0.00000 47.06734 35.60676 DYNA EXTERN> -175.84292 -1189.71484 0.00000 -149.14463 0.00000 DYNA PRESS> 0.00000 -483.14995 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 -999.91448 254.00537 -1253.91986 307.63254 DYNA PROP> 20.99427 -997.95336 260.67556 1.96113 466.07474 DYNA INTERN> 86.40423 107.90733 0.00000 37.29736 30.41193 DYNA EXTERN> -185.53405 -1178.51787 0.00000 -151.88879 0.00000 DYNA PRESS> 0.00000 -310.71649 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 -1000.42483 257.85142 -1258.27625 312.29058 DYNA PROP> 19.81042 -997.70958 263.79793 2.71525 438.90987 DYNA INTERN> 73.68742 115.05794 0.00000 35.53376 37.17176 DYNA EXTERN> -186.78194 -1183.79745 0.00000 -149.14774 0.00000 DYNA PRESS> 0.00000 -292.60658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.92049 247.75028 -1246.67077 300.05683 AVER PROP> 20.60892 -996.75288 254.25105 2.16761 250.56824 AVER INTERN> 77.67995 111.57611 0.00000 40.06450 35.18132 AVER EXTERN> -180.03108 -1181.56221 0.00000 -149.57936 0.00000 AVER PRESS> 0.00000 -167.04550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 718.00000 2.24009 8.52109 8.70733 10.32012 FLUC PROP> 0.62588 2.22581 8.31059 0.39668 260.85099 FLUC INTERN> 5.94995 7.30813 0.00000 4.04175 4.12812 FLUC EXTERN> 7.36702 8.07753 0.00000 3.10447 0.00000 FLUC PRESS> 0.00000 173.90066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.29602184E-03 -5.29602184E-03 E AT STEP 0 : -994.10222 -994.10222 CORR. COEFFICIENT : -0.68686269 -0.68686269 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.42483 257.85142 -1258.27625 312.29058 DYNA PROP> 19.81042 -997.09475 263.79793 3.33008 438.90987 DYNA INTERN> 73.68742 115.05794 0.00000 35.53376 37.17176 DYNA EXTERN> -186.78194 -1183.79745 0.00000 -149.14774 0.00000 DYNA PRESS> 0.00000 -292.60658 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 -999.86212 250.29934 -1250.16146 303.14407 DYNA PROP> 20.45705 -997.72926 256.77547 2.13285 66.17219 DYNA INTERN> 73.93868 115.38043 0.00000 39.27039 39.48548 DYNA EXTERN> -186.92403 -1183.47154 0.00000 -147.84087 0.00000 DYNA PRESS> 0.00000 -44.11479 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 -999.51137 226.23936 -1225.75073 274.00440 DYNA PROP> 21.73977 -997.83685 233.16564 1.67452 434.40008 DYNA INTERN> 89.06764 111.96162 0.00000 51.36463 35.84808 DYNA EXTERN> -198.33195 -1162.28867 0.00000 -153.37207 0.00000 DYNA PRESS> 0.00000 -289.60005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.51137 226.23936 -1225.75073 274.00440 DYNA PROP> 21.73977 -998.98801 233.16564 0.52335 434.40008 DYNA INTERN> 89.06764 111.96162 0.00000 51.36463 35.84808 DYNA EXTERN> -198.33195 -1162.28867 0.00000 -153.37207 0.00000 DYNA PRESS> 0.00000 -289.60005 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 -999.61660 243.90003 -1243.51664 295.39369 DYNA PROP> 22.02626 -997.85579 250.82497 1.76081 301.71921 DYNA INTERN> 86.86789 104.51227 0.00000 39.74210 40.53037 DYNA EXTERN> -180.78688 -1181.89444 0.00000 -152.48795 0.00000 DYNA PRESS> 0.00000 -201.14614 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 -1000.33238 248.04839 -1248.38077 300.41787 DYNA PROP> 19.88484 -997.84560 254.16501 2.48678 344.26828 DYNA INTERN> 66.44571 110.22876 0.00000 51.74603 31.44691 DYNA EXTERN> -179.50943 -1171.73933 0.00000 -156.99943 0.00000 DYNA PRESS> 0.00000 -229.51219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99310 OLD TEMPERATURE - 300.4179 NEW TEMPERATURE - 296.2867 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9623562 VELOCITY : -3.43651677E-14 -1.11850417E-15 -2.59480307E-02 ANGULAR MOMENTUM : -449.38922 -164.43834 -2.16423469E-10 KINETIC ENERGY : 1.1840543 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.44144 242.93933 -1248.38077 294.23016 DYNA PROP> 19.88484 -1003.40336 249.05537 2.03808 343.92790 DYNA INTERN> 66.44571 110.22876 0.00000 51.74603 31.44691 DYNA EXTERN> -179.50943 -1171.73933 0.00000 -156.99943 0.00000 DYNA PRESS> 0.00000 -229.28526 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 -1005.34444 240.89311 -1246.23755 291.75193 DYNA PROP> 20.52924 -1003.13545 247.35151 2.20899 273.72305 DYNA INTERN> 77.92590 119.56112 0.00000 41.39149 33.82588 DYNA EXTERN> -180.04071 -1180.80201 0.00000 -158.09922 0.00000 DYNA PRESS> 0.00000 -182.48203 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 -1005.25188 248.06646 -1253.31834 300.43976 DYNA PROP> 20.50451 -1003.13443 254.57924 2.11745 533.56765 DYNA INTERN> 79.92134 107.07976 0.00000 36.44537 31.23740 DYNA EXTERN> -171.73394 -1181.81539 0.00000 -154.45288 0.00000 DYNA PRESS> 0.00000 -355.71177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03740 OLD TEMPERATURE - 300.4398 NEW TEMPERATURE - 323.3352 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9662040 VELOCITY : 7.56065129E-16 -3.32161078E-15 -3.45391341E-04 ANGULAR MOMENTUM : -141.30794 -109.74098 1.07562635E-10 KINETIC ENERGY : 2.09790443E-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> 359600 719.20000 -986.40906 266.90928 -1253.31834 323.26080 DYNA PROP> 20.50451 -984.23721 273.42496 2.17184 535.22805 DYNA INTERN> 79.92134 107.07976 0.00000 36.44537 31.23740 DYNA EXTERN> -171.73394 -1181.81539 0.00000 -154.45288 0.00000 DYNA PRESS> 0.00000 -356.81870 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 -985.76136 247.52850 -1233.28986 299.78822 DYNA PROP> 21.38465 -983.94040 254.56407 1.82096 473.27144 DYNA INTERN> 85.67619 109.09029 0.00000 40.54549 38.16726 DYNA EXTERN> -172.89422 -1185.27824 0.00000 -148.59662 0.00000 DYNA PRESS> 0.00000 -315.51429 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 -985.99838 236.33897 -1222.33735 286.23630 DYNA PROP> 20.72977 -983.92225 243.05120 2.07613 -224.98750 DYNA INTERN> 72.19685 124.22900 0.00000 36.82476 40.51457 DYNA EXTERN> -176.36717 -1170.50449 0.00000 -149.23087 0.00000 DYNA PRESS> 0.00000 149.99167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99201 OLD TEMPERATURE - 286.2363 NEW TEMPERATURE - 281.6783 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9487997 VELOCITY : -6.81601300E-15 3.33916139E-15 4.90980909E-03 ANGULAR MOMENTUM : -91.083529 10.284338 -2.46306375E-10 KINETIC ENERGY : 4.23927919E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.83058 232.50677 -1222.33735 281.59502 DYNA PROP> 20.72977 -987.59298 239.21835 2.23760 -225.37492 DYNA INTERN> 72.19685 124.22900 0.00000 36.82476 40.51457 DYNA EXTERN> -176.36717 -1170.50449 0.00000 -149.23087 0.00000 DYNA PRESS> 0.00000 150.24995 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 -989.58861 238.13072 -1227.71933 288.40632 DYNA PROP> 21.39433 -987.91350 245.42950 1.67511 -245.58650 DYNA INTERN> 81.63849 110.16692 0.00000 44.21436 38.50014 DYNA EXTERN> -173.46614 -1181.64180 0.00000 -147.13131 0.00000 DYNA PRESS> 0.00000 163.72433 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 -989.48096 245.51568 -1234.99665 297.35045 DYNA PROP> 21.45486 -987.78618 252.53992 1.69478 281.90436 DYNA INTERN> 80.38331 117.75830 0.00000 35.61954 36.19164 DYNA EXTERN> -176.87408 -1183.60905 0.00000 -144.46631 0.00000 DYNA PRESS> 0.00000 -187.93624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.28236 247.00823 -1243.29059 299.15812 AVER PROP> 20.65779 -994.09461 253.57462 2.18775 243.78941 AVER INTERN> 77.74392 113.37341 0.00000 39.54736 36.28147 AVER EXTERN> -177.48322 -1181.21427 0.00000 -151.53926 0.00000 AVER PRESS> 0.00000 -162.52627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 720.00000 7.05594 9.54656 10.00145 11.56209 FLUC PROP> 0.59857 7.08388 9.41179 0.36403 259.00957 FLUC INTERN> 6.06990 6.90995 0.00000 4.80115 4.57314 FLUC EXTERN> 7.60314 6.90139 0.00000 3.82980 0.00000 FLUC PRESS> 0.00000 172.67305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62042445E-02 1.62042445E-02 E AT STEP 0 : -1002.2048 -1002.2048 CORR. COEFFICIENT : 0.66033898 0.66033898 VELOCITIES HAVE BEEN SCALED - 0.99078 OLD TEMPERATURE - 297.3504 NEW TEMPERATURE - 291.8931 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9286817 VELOCITY : -4.85457450E-15 2.23246285E-15 4.59814253E-03 ANGULAR MOMENTUM : -54.990045 41.206158 2.90744575E-10 KINETIC ENERGY : 3.71815651E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.04219 240.95446 -1234.99665 291.82623 DYNA PROP> 21.45486 -991.69977 247.97780 2.34242 281.38623 DYNA INTERN> 80.38331 117.75830 0.00000 35.61954 36.19164 DYNA EXTERN> -176.87408 -1183.60905 0.00000 -144.46631 0.00000 DYNA PRESS> 0.00000 -187.59082 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 -994.82062 255.85338 -1250.67400 309.87070 DYNA PROP> 20.07354 -992.33221 262.30927 2.48841 275.44414 DYNA INTERN> 71.88161 105.39492 0.00000 39.00857 41.80171 DYNA EXTERN> -185.50331 -1178.01916 0.00000 -145.23833 0.00000 DYNA PRESS> 0.00000 -183.62942 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 -994.33606 239.78264 -1234.11870 290.40701 DYNA PROP> 21.49438 -992.30143 246.76681 2.03463 266.97631 DYNA INTERN> 83.79402 113.60097 0.00000 51.02336 35.63285 DYNA EXTERN> -190.40876 -1183.86678 0.00000 -143.89437 0.00000 DYNA PRESS> 0.00000 -177.98421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.33606 239.78264 -1234.11870 290.40701 DYNA PROP> 21.49438 -991.79100 246.76681 2.54506 266.97631 DYNA INTERN> 83.79402 113.60097 0.00000 51.02336 35.63285 DYNA EXTERN> -190.40876 -1183.86678 0.00000 -143.89437 0.00000 DYNA PRESS> 0.00000 -177.98421 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 -993.88246 230.11976 -1224.00223 278.70405 DYNA PROP> 21.86058 -992.37637 237.57001 1.50610 -436.11527 DYNA INTERN> 80.16156 111.40811 0.00000 37.39682 41.71947 DYNA EXTERN> -167.11859 -1181.86087 0.00000 -145.70872 0.00000 DYNA PRESS> 0.00000 290.74351 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 -994.45908 239.46202 -1233.92110 290.01870 DYNA PROP> 20.36819 -992.25472 246.04542 2.20436 258.61159 DYNA INTERN> 83.81078 108.82492 0.00000 43.97749 35.73115 DYNA EXTERN> -171.84349 -1188.79568 0.00000 -145.62626 0.00000 DYNA PRESS> 0.00000 -172.40772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45908 239.46202 -1233.92110 290.01870 DYNA PROP> 20.36819 -992.32632 246.04542 2.13276 258.61159 DYNA INTERN> 83.81078 108.82492 0.00000 43.97749 35.73115 DYNA EXTERN> -171.84349 -1188.79568 0.00000 -145.62626 0.00000 DYNA PRESS> 0.00000 -172.40772 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 -994.84564 253.89737 -1248.74302 307.50173 DYNA PROP> 20.31835 -992.41786 260.36205 2.42779 449.86221 DYNA INTERN> 71.97669 112.95270 0.00000 38.17854 33.46152 DYNA EXTERN> -173.63960 -1181.20216 0.00000 -150.47072 0.00000 DYNA PRESS> 0.00000 -299.90814 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 -994.44330 241.78647 -1236.22977 292.83390 DYNA PROP> 21.03277 -992.43712 248.49623 2.00618 68.10917 DYNA INTERN> 76.99986 117.05024 0.00000 43.78918 38.87782 DYNA EXTERN> -171.34956 -1189.78376 0.00000 -151.81356 0.00000 DYNA PRESS> 0.00000 -45.40611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44330 241.78647 -1236.22977 292.83390 DYNA PROP> 21.03277 -994.06919 248.49623 0.37411 68.10917 DYNA INTERN> 76.99986 117.05024 0.00000 43.78918 38.87782 DYNA EXTERN> -171.34956 -1189.78376 0.00000 -151.81356 0.00000 DYNA PRESS> 0.00000 -45.40611 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 -995.04750 255.97966 -1251.02716 310.02365 DYNA PROP> 20.20650 -992.58984 262.26654 2.45766 313.37010 DYNA INTERN> 77.07241 110.23073 0.00000 45.82138 29.54184 DYNA EXTERN> -177.95692 -1180.72688 0.00000 -155.00972 0.00000 DYNA PRESS> 0.00000 -208.91340 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 -993.98456 234.14265 -1228.12722 283.57628 DYNA PROP> 21.59650 -992.63461 241.44487 1.34995 105.98770 DYNA INTERN> 81.48294 116.61324 0.00000 48.28565 31.41206 DYNA EXTERN> -185.19498 -1164.48100 0.00000 -156.24512 0.00000 DYNA PRESS> 0.00000 -70.65847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98456 234.14265 -1228.12722 283.57628 DYNA PROP> 21.59650 -989.80389 241.44487 4.18067 105.98770 DYNA INTERN> 81.48294 116.61324 0.00000 48.28565 31.41206 DYNA EXTERN> -185.19498 -1164.48100 0.00000 -156.24512 0.00000 DYNA PRESS> 0.00000 -70.65847 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 -994.59502 238.15648 -1232.75150 288.43753 DYNA PROP> 20.52958 -992.45489 244.71894 2.14014 -37.78856 DYNA INTERN> 74.97936 110.96885 0.00000 40.22052 37.51313 DYNA EXTERN> -156.30163 -1186.04207 0.00000 -154.08966 0.00000 DYNA PRESS> 0.00000 25.19237 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 -995.00705 259.78396 -1254.79101 314.63113 DYNA PROP> 20.20799 -992.49570 265.97904 2.51135 440.08203 DYNA INTERN> 73.44476 104.90359 0.00000 45.93035 29.47794 DYNA EXTERN> -181.57359 -1175.13854 0.00000 -151.83552 0.00000 DYNA PRESS> 0.00000 -293.38802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.62890 245.72772 -1240.35662 297.60725 AVER PROP> 20.66027 -992.41841 252.35893 2.21049 267.40019 AVER INTERN> 76.69062 112.65108 0.00000 41.46736 35.94563 AVER EXTERN> -176.55189 -1180.66631 0.00000 -149.89312 0.00000 AVER PRESS> 0.00000 -178.26680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 722.00000 0.35285 8.48938 8.68872 10.28171 FLUC PROP> 0.58587 0.10040 8.29296 0.37467 271.75869 FLUC INTERN> 5.98155 7.28600 0.00000 4.55592 4.09633 FLUC EXTERN> 7.51736 6.75589 0.00000 4.21612 0.00000 FLUC PRESS> 0.00000 181.17246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.28609144E-04 -2.28609144E-04 E AT STEP 0 : -992.30399 -992.30399 CORR. COEFFICIENT : -0.65728975 -0.65728975 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.00705 259.78396 -1254.79101 314.63113 DYNA PROP> 20.20799 -994.31292 265.97904 0.69413 440.08203 DYNA INTERN> 73.44476 104.90359 0.00000 45.93035 29.47794 DYNA EXTERN> -181.57359 -1175.13854 0.00000 -151.83552 0.00000 DYNA PRESS> 0.00000 -293.38802 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 -994.31861 248.05903 -1242.37763 300.43076 DYNA PROP> 20.91137 -992.43132 254.87430 1.88729 229.70760 DYNA INTERN> 83.43179 112.05766 0.00000 41.96878 33.00638 DYNA EXTERN> -172.83068 -1191.48292 0.00000 -148.52865 0.00000 DYNA PRESS> 0.00000 -153.13840 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 -994.18531 256.05249 -1250.23780 310.11185 DYNA PROP> 21.03652 -992.29253 262.81124 1.89278 80.70530 DYNA INTERN> 72.75374 113.86999 0.00000 46.01468 34.52066 DYNA EXTERN> -173.48353 -1197.98777 0.00000 -145.92557 0.00000 DYNA PRESS> 0.00000 -53.80353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98307 OLD TEMPERATURE - 310.1119 NEW TEMPERATURE - 299.6974 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7576482 VELOCITY : -1.21952750E-14 -5.70243311E-15 2.80201841E-03 ANGULAR MOMENTUM : -63.853136 35.529315 8.08777150E-10 KINETIC ENERGY : 1.38071733E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.81797 247.41983 -1250.23780 299.65662 DYNA PROP> 21.03652 -1000.56405 254.17692 2.25392 79.84507 DYNA INTERN> 72.75374 113.86999 0.00000 46.01468 34.52066 DYNA EXTERN> -173.48353 -1197.98777 0.00000 -145.92557 0.00000 DYNA PRESS> 0.00000 -53.23004 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 -1003.08327 233.83328 -1236.91655 283.20158 DYNA PROP> 20.41892 -1000.99358 240.26354 2.08970 376.74633 DYNA INTERN> 73.69972 111.04943 0.00000 44.99930 35.34123 DYNA EXTERN> -178.78225 -1177.67658 0.00000 -145.54740 0.00000 DYNA PRESS> 0.00000 -251.16422 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 -1002.99224 233.42652 -1236.41876 282.70895 DYNA PROP> 21.15190 -1001.09960 240.14505 1.89263 -12.54774 DYNA INTERN> 75.81175 119.22762 0.00000 49.59906 32.40908 DYNA EXTERN> -178.66346 -1185.98513 0.00000 -148.81768 0.00000 DYNA PRESS> 0.00000 8.36516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361400 722.80000 -1002.99224 233.42652 -1236.41876 282.70895 DYNA PROP> 21.15190 -1000.40879 240.14505 2.58345 -12.54774 DYNA INTERN> 75.81175 119.22762 0.00000 49.59906 32.40908 DYNA EXTERN> -178.66346 -1185.98513 0.00000 -148.81768 0.00000 DYNA PRESS> 0.00000 8.36516 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 -1003.86409 258.73888 -1262.60297 313.36541 DYNA PROP> 19.20933 -1001.03504 264.43568 2.82905 378.80356 DYNA INTERN> 71.54524 107.77922 0.00000 38.89761 30.85192 DYNA EXTERN> -180.28424 -1183.04273 0.00000 -148.34999 0.00000 DYNA PRESS> 0.00000 -252.53571 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 -1003.25546 246.66672 -1249.92218 298.74450 DYNA PROP> 21.07040 -1001.39816 253.35368 1.85730 189.35724 DYNA INTERN> 74.02552 109.76008 0.00000 41.75912 40.28703 DYNA EXTERN> -185.09293 -1176.33292 0.00000 -154.32808 0.00000 DYNA PRESS> 0.00000 -126.23816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.25546 246.66672 -1249.92218 298.74450 DYNA PROP> 21.07040 -1003.60312 253.35368 -0.34766 189.35724 DYNA INTERN> 74.02552 109.76008 0.00000 41.75912 40.28703 DYNA EXTERN> -185.09293 -1176.33292 0.00000 -154.32808 0.00000 DYNA PRESS> 0.00000 -126.23816 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 -1003.58443 241.98369 -1245.56812 293.07276 DYNA PROP> 20.49941 -1001.32988 248.40891 2.25455 218.98645 DYNA INTERN> 76.44838 113.07991 0.00000 40.05257 32.05791 DYNA EXTERN> -169.92217 -1183.41704 0.00000 -153.86769 0.00000 DYNA PRESS> 0.00000 -145.99097 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 -1003.61453 253.01011 -1256.62465 306.42715 DYNA PROP> 20.84570 -1001.24692 259.57328 2.36762 513.24171 DYNA INTERN> 87.33760 97.85140 0.00000 35.78204 37.84505 DYNA EXTERN> -186.62847 -1175.43069 0.00000 -153.38156 0.00000 DYNA PRESS> 0.00000 -342.16114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.61453 253.01011 -1256.62465 306.42715 DYNA PROP> 20.84570 -999.50955 259.57328 4.10499 513.24171 DYNA INTERN> 87.33760 97.85140 0.00000 35.78204 37.84505 DYNA EXTERN> -186.62847 -1175.43069 0.00000 -153.38156 0.00000 DYNA PRESS> 0.00000 -342.16114 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 -1004.10369 255.12112 -1259.22481 308.98385 DYNA PROP> 19.58753 -1001.15936 261.08095 2.94433 533.04280 DYNA INTERN> 67.95660 101.77699 0.00000 41.40587 35.45507 DYNA EXTERN> -174.32335 -1180.01873 0.00000 -151.47725 0.00000 DYNA PRESS> 0.00000 -355.36187 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 -1002.86781 241.07245 -1243.94026 291.96913 DYNA PROP> 21.74278 -1001.14698 248.18248 1.72084 381.91817 DYNA INTERN> 84.65880 113.18478 0.00000 46.75748 35.65908 DYNA EXTERN> -181.39243 -1192.52417 0.00000 -150.28379 0.00000 DYNA PRESS> 0.00000 -254.61211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.57760 244.88407 -1246.46167 296.58549 AVER PROP> 20.66916 -999.40439 251.40323 2.17321 242.40322 AVER INTERN> 78.03568 111.79512 0.00000 41.57976 34.32862 AVER EXTERN> -177.89561 -1184.35024 0.00000 -149.95500 0.00000 AVER PRESS> 0.00000 -161.60214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 724.00000 3.53912 9.09039 8.58962 11.00961 FLUC PROP> 0.61312 3.52352 8.89857 0.36559 234.04030 FLUC INTERN> 5.99151 7.69225 0.00000 4.59135 4.39134 FLUC EXTERN> 6.75961 7.87424 0.00000 3.18049 0.00000 FLUC PRESS> 0.00000 156.02687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.60361357E-03 -8.60361357E-03 E AT STEP 0 : -995.09828 -995.09828 CORR. COEFFICIENT : -0.70487761 -0.70487761 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.86781 241.07245 -1243.94026 291.96913 DYNA PROP> 21.74278 -999.70415 248.18248 3.16366 381.91817 DYNA INTERN> 84.65880 113.18478 0.00000 46.75748 35.65908 DYNA EXTERN> -181.39243 -1192.52417 0.00000 -150.28379 0.00000 DYNA PRESS> 0.00000 -254.61211 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 -1003.77311 246.59682 -1250.36993 298.65984 DYNA PROP> 20.70553 -1001.22459 252.87024 2.54852 15.67912 DYNA INTERN> 73.14234 119.51039 0.00000 39.96464 34.17679 DYNA EXTERN> -191.44543 -1172.60505 0.00000 -153.11360 0.00000 DYNA PRESS> 0.00000 -10.45275 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 -1003.67217 247.62416 -1251.29633 299.90408 DYNA PROP> 20.68089 -1001.13326 254.02019 2.53891 279.79724 DYNA INTERN> 77.66803 114.67407 0.00000 40.31488 37.06661 DYNA EXTERN> -176.33930 -1196.35937 0.00000 -148.32126 0.00000 DYNA PRESS> 0.00000 -186.53150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.67217 247.62416 -1251.29633 299.90408 DYNA PROP> 20.68089 -1002.47593 254.02019 1.19624 279.79724 DYNA INTERN> 77.66803 114.67407 0.00000 40.31488 37.06661 DYNA EXTERN> -176.33930 -1196.35937 0.00000 -148.32126 0.00000 DYNA PRESS> 0.00000 -186.53150 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 -1002.99803 233.31525 -1236.31328 282.57419 DYNA PROP> 21.77990 -1001.21924 240.40294 1.77879 453.29405 DYNA INTERN> 76.33317 119.49357 0.00000 41.00681 38.02121 DYNA EXTERN> -181.64105 -1180.71014 0.00000 -148.81685 0.00000 DYNA PRESS> 0.00000 -302.19603 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 -1003.17026 236.27549 -1239.44575 286.15941 DYNA PROP> 21.79725 -1001.20050 243.25037 1.96975 151.39725 DYNA INTERN> 83.43416 103.60367 0.00000 40.64806 37.38087 DYNA EXTERN> -172.15702 -1183.41957 0.00000 -148.93591 0.00000 DYNA PRESS> 0.00000 -100.93150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.17026 236.27549 -1239.44575 286.15941 DYNA PROP> 21.79725 -1002.07412 243.25037 1.09614 151.39725 DYNA INTERN> 83.43416 103.60367 0.00000 40.64806 37.38087 DYNA EXTERN> -172.15702 -1183.41957 0.00000 -148.93591 0.00000 DYNA PRESS> 0.00000 -100.93150 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 -1003.17252 236.07143 -1239.24396 285.91227 DYNA PROP> 21.36124 -1001.28793 242.95573 1.88459 193.35544 DYNA INTERN> 79.92332 113.50840 0.00000 37.52627 33.89015 DYNA EXTERN> -173.52143 -1179.63795 0.00000 -150.93272 0.00000 DYNA PRESS> 0.00000 -128.90363 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 -1003.39407 247.48754 -1250.88161 299.73861 DYNA PROP> 21.04797 -1001.22550 254.11007 2.16857 165.39752 DYNA INTERN> 84.79520 110.95263 0.00000 36.86572 31.11486 DYNA EXTERN> -177.34577 -1186.30107 0.00000 -150.96317 0.00000 DYNA PRESS> 0.00000 -110.26502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.39407 247.48754 -1250.88161 299.73861 DYNA PROP> 21.04797 -1001.81950 254.11007 1.57457 165.39752 DYNA INTERN> 84.79520 110.95263 0.00000 36.86572 31.11486 DYNA EXTERN> -177.34577 -1186.30107 0.00000 -150.96317 0.00000 DYNA PRESS> 0.00000 -110.26502 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 -1003.35688 241.44469 -1244.80157 292.41997 DYNA PROP> 21.07020 -1001.25760 248.21951 2.09927 -136.79604 DYNA INTERN> 77.61371 109.10928 0.00000 40.42617 32.07682 DYNA EXTERN> -183.85113 -1166.55475 0.00000 -153.62166 0.00000 DYNA PRESS> 0.00000 91.19736 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 -1003.72503 245.61280 -1249.33783 297.46807 DYNA PROP> 20.28599 -1001.13435 251.94894 2.59068 595.54903 DYNA INTERN> 74.94242 108.42836 0.00000 38.26886 33.07420 DYNA EXTERN> -183.98557 -1167.18792 0.00000 -152.87818 0.00000 DYNA PRESS> 0.00000 -397.03269 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> 362800 725.60000 -1003.72503 245.61280 -1249.33783 297.46807 DYNA PROP> 20.28599 -1001.75872 251.94894 1.96631 595.54903 DYNA INTERN> 74.94242 108.42836 0.00000 38.26886 33.07420 DYNA EXTERN> -183.98557 -1167.18792 0.00000 -152.87818 0.00000 DYNA PRESS> 0.00000 -397.03269 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 -1003.51075 246.66668 -1250.17743 298.74446 DYNA PROP> 20.27735 -1000.99774 252.88111 2.51301 160.31420 DYNA INTERN> 75.37606 117.30806 0.00000 34.86142 46.20691 DYNA EXTERN> -192.47065 -1181.41206 0.00000 -150.04718 0.00000 DYNA PRESS> 0.00000 -106.87613 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 -1003.82964 253.16330 -1256.99294 306.61267 DYNA PROP> 19.95120 -1000.91894 259.01800 2.91070 -151.91738 DYNA INTERN> 75.58303 114.15910 0.00000 33.66154 31.78910 DYNA EXTERN> -174.64644 -1187.80194 0.00000 -149.73734 0.00000 DYNA PRESS> 0.00000 101.27825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.37717 243.31849 -1246.69566 294.68937 AVER PROP> 20.88398 -1001.16339 249.95816 2.21378 246.03845 AVER INTERN> 78.93556 111.73366 0.00000 38.69018 34.64405 AVER EXTERN> -178.60470 -1181.50103 0.00000 -150.59338 0.00000 AVER PRESS> 0.00000 -164.02563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 726.00000 0.31948 8.16194 8.34261 9.88514 FLUC PROP> 0.56967 0.08029 7.97643 0.33606 252.03997 FLUC INTERN> 5.75332 6.42971 0.00000 4.67020 4.68713 FLUC EXTERN> 7.39917 8.04106 0.00000 1.56081 0.00000 FLUC PRESS> 0.00000 168.02665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25070979E-04 1.25070979E-04 E AT STEP 0 : -1001.2260 -1001.2260 CORR. COEFFICIENT : 0.44970646 0.44970646 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.82964 253.16330 -1256.99294 306.61267 DYNA PROP> 19.95120 -1001.62359 259.01800 2.20605 -151.91738 DYNA INTERN> 75.58303 114.15910 0.00000 33.66154 31.78910 DYNA EXTERN> -174.64644 -1187.80194 0.00000 -149.73734 0.00000 DYNA PRESS> 0.00000 101.27825 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 -1003.48733 243.02651 -1246.51384 294.33574 DYNA PROP> 19.93208 -1001.04968 249.18559 2.43765 861.21375 DYNA INTERN> 82.11952 109.77968 0.00000 48.72138 36.03416 DYNA EXTERN> -190.24411 -1178.86440 0.00000 -154.06007 0.00000 DYNA PRESS> 0.00000 -574.14250 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 -1002.82167 240.35891 -1243.18059 291.10495 DYNA PROP> 21.29229 -1001.06535 247.09948 1.75632 346.02270 DYNA INTERN> 81.10952 123.89459 0.00000 42.94170 29.19330 DYNA EXTERN> -177.17000 -1194.21111 0.00000 -148.93857 0.00000 DYNA PRESS> 0.00000 -230.68180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.82167 240.35891 -1243.18059 291.10495 DYNA PROP> 21.29229 -999.68185 247.09948 3.13983 346.02270 DYNA INTERN> 81.10952 123.89459 0.00000 42.94170 29.19330 DYNA EXTERN> -177.17000 -1194.21111 0.00000 -148.93857 0.00000 DYNA PRESS> 0.00000 -230.68180 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 -1003.45169 260.07062 -1263.52231 314.97831 DYNA PROP> 20.31086 -1001.08258 266.15172 2.36910 615.79414 DYNA INTERN> 84.93579 98.57864 0.00000 39.78075 32.90826 DYNA EXTERN> -190.84736 -1178.35443 0.00000 -150.52396 0.00000 DYNA PRESS> 0.00000 -410.52943 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 -1003.63168 257.79069 -1261.42238 312.21704 DYNA PROP> 19.97485 -1001.06525 263.77484 2.56643 -161.04938 DYNA INTERN> 72.82117 103.11516 0.00000 42.29851 33.06292 DYNA EXTERN> -180.50138 -1182.43813 0.00000 -149.78064 0.00000 DYNA PRESS> 0.00000 107.36625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.63168 257.79069 -1261.42238 312.21704 DYNA PROP> 19.97485 -1001.15612 263.77484 2.47557 -161.04938 DYNA INTERN> 72.82117 103.11516 0.00000 42.29851 33.06292 DYNA EXTERN> -180.50138 -1182.43813 0.00000 -149.78064 0.00000 DYNA PRESS> 0.00000 107.36625 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 -1003.44054 247.29289 -1250.73342 299.50287 DYNA PROP> 20.03702 -1001.05669 253.44509 2.38384 162.56238 DYNA INTERN> 78.83271 115.07535 0.00000 41.77149 34.16854 DYNA EXTERN> -192.95569 -1179.82555 0.00000 -147.80027 0.00000 DYNA PRESS> 0.00000 -108.37492 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 -1003.03657 249.02585 -1252.06242 301.60171 DYNA PROP> 21.18260 -1001.12882 255.83115 1.90775 49.50775 DYNA INTERN> 79.85768 104.43343 0.00000 38.16151 30.40610 DYNA EXTERN> -172.59900 -1182.25997 0.00000 -150.06217 0.00000 DYNA PRESS> 0.00000 -33.00517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.03657 249.02585 -1252.06242 301.60171 DYNA PROP> 21.18260 -1001.20456 255.83115 1.83201 49.50775 DYNA INTERN> 79.85768 104.43343 0.00000 38.16151 30.40610 DYNA EXTERN> -172.59900 -1182.25997 0.00000 -150.06217 0.00000 DYNA PRESS> 0.00000 -33.00517 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 -1003.57578 255.33072 -1258.90650 309.23770 DYNA PROP> 19.99191 -1001.03157 261.59144 2.54421 379.91422 DYNA INTERN> 70.35264 113.88669 0.00000 44.78099 41.95910 DYNA EXTERN> -185.63019 -1192.55253 0.00000 -151.70321 0.00000 DYNA PRESS> 0.00000 -253.27615 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 -1003.34576 246.69230 -1250.03806 298.77548 DYNA PROP> 20.36771 -1001.02906 253.13788 2.31671 267.88825 DYNA INTERN> 80.97157 111.68079 0.00000 35.59891 32.77760 DYNA EXTERN> -175.00934 -1184.45925 0.00000 -151.59834 0.00000 DYNA PRESS> 0.00000 -178.59217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.34576 246.69230 -1250.03806 298.77548 DYNA PROP> 20.36771 -999.70811 253.13788 3.63765 267.88825 DYNA INTERN> 80.97157 111.68079 0.00000 35.59891 32.77760 DYNA EXTERN> -175.00934 -1184.45925 0.00000 -151.59834 0.00000 DYNA PRESS> 0.00000 -178.59217 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 -1002.82010 224.29358 -1227.11368 271.64781 DYNA PROP> 21.65468 -1001.28957 231.45806 1.53053 245.62417 DYNA INTERN> 84.88081 107.94940 0.00000 36.21413 46.45821 DYNA EXTERN> -163.65674 -1185.29055 0.00000 -153.66893 0.00000 DYNA PRESS> 0.00000 -163.74945 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 -1003.00619 242.36397 -1245.37016 293.53332 DYNA PROP> 21.77162 -1001.35033 249.38080 1.65586 119.25119 DYNA INTERN> 77.35169 114.71328 0.00000 32.33319 38.55571 DYNA EXTERN> -157.46230 -1198.31795 0.00000 -152.54378 0.00000 DYNA PRESS> 0.00000 -79.50079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.24097 243.52381 -1246.76477 294.93803 AVER PROP> 20.62710 -1001.08469 249.99666 2.15627 253.87697 AVER INTERN> 77.65605 113.52492 0.00000 39.15517 35.47296 AVER EXTERN> -178.57288 -1182.99618 0.00000 -151.00480 0.00000 AVER PRESS> 0.00000 -169.25131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 728.00000 0.32753 8.84005 9.03588 10.70642 FLUC PROP> 0.57192 0.07071 8.63979 0.34637 255.98626 FLUC INTERN> 6.15211 7.29053 0.00000 4.35792 4.17916 FLUC EXTERN> 7.93819 8.22406 0.00000 1.82578 0.00000 FLUC PRESS> 0.00000 170.65751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05746542E-04 -1.05746542E-04 E AT STEP 0 : -1001.0318 -1001.0318 CORR. COEFFICIENT : -0.43168683 -0.43168683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.00619 242.36397 -1245.37016 293.53332 DYNA PROP> 21.77162 -1002.46141 249.38080 0.54478 119.25119 DYNA INTERN> 77.35169 114.71328 0.00000 32.33319 38.55571 DYNA EXTERN> -157.46230 -1198.31795 0.00000 -152.54378 0.00000 DYNA PRESS> 0.00000 -79.50079 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 -1003.74694 254.36512 -1258.11206 308.06823 DYNA PROP> 20.35857 -1001.18361 260.76807 2.56334 247.23830 DYNA INTERN> 70.45620 100.72906 0.00000 39.73462 38.91227 DYNA EXTERN> -174.04141 -1182.72031 0.00000 -151.18249 0.00000 DYNA PRESS> 0.00000 -164.82553 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 -1003.45981 250.31429 -1253.77409 303.16216 DYNA PROP> 21.15434 -1001.04240 256.80019 2.41741 441.96323 DYNA INTERN> 78.06294 114.53601 0.00000 30.24762 27.35742 DYNA EXTERN> -180.13729 -1176.53954 0.00000 -147.30125 0.00000 DYNA PRESS> 0.00000 -294.64215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.45981 250.31429 -1253.77409 303.16216 DYNA PROP> 21.15434 -1002.19322 256.80019 1.26658 441.96323 DYNA INTERN> 78.06294 114.53601 0.00000 30.24762 27.35742 DYNA EXTERN> -180.13729 -1176.53954 0.00000 -147.30125 0.00000 DYNA PRESS> 0.00000 -294.64215 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 -1003.79793 261.78222 -1265.58016 317.05128 DYNA PROP> 19.70210 -1000.93876 267.79328 2.85917 87.75549 DYNA INTERN> 67.28536 101.88718 0.00000 38.27574 39.95941 DYNA EXTERN> -172.92640 -1197.94185 0.00000 -142.11960 0.00000 DYNA PRESS> 0.00000 -58.50366 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 -1002.40109 232.25426 -1234.65535 281.28919 DYNA PROP> 21.77828 -1001.06451 239.55124 1.33659 38.18652 DYNA INTERN> 86.13134 96.16099 0.00000 47.97074 29.97661 DYNA EXTERN> -166.65405 -1185.67850 0.00000 -142.56247 0.00000 DYNA PRESS> 0.00000 -25.45768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.40109 232.25426 -1234.65535 281.28919 DYNA PROP> 21.77828 -998.49132 239.55124 3.90977 38.18652 DYNA INTERN> 86.13134 96.16099 0.00000 47.97074 29.97661 DYNA EXTERN> -166.65405 -1185.67850 0.00000 -142.56247 0.00000 DYNA PRESS> 0.00000 -25.45768 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 -1002.83124 243.44784 -1246.27908 294.84603 DYNA PROP> 21.26824 -1001.07466 250.53348 1.75658 69.07403 DYNA INTERN> 82.16485 114.07320 0.00000 41.67004 34.13128 DYNA EXTERN> -169.40657 -1202.37333 0.00000 -146.53856 0.00000 DYNA PRESS> 0.00000 -46.04935 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 -1003.83184 262.71571 -1266.54755 318.18185 DYNA PROP> 19.93583 -1001.11088 268.88967 2.72096 -19.14688 DYNA INTERN> 74.40817 98.53659 0.00000 39.61551 30.35083 DYNA EXTERN> -172.20086 -1184.69877 0.00000 -152.55903 0.00000 DYNA PRESS> 0.00000 12.76458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.83184 262.71571 -1266.54755 318.18185 DYNA PROP> 19.93583 -1002.10353 268.88967 1.72832 -19.14688 DYNA INTERN> 74.40817 98.53659 0.00000 39.61551 30.35083 DYNA EXTERN> -172.20086 -1184.69877 0.00000 -152.55903 0.00000 DYNA PRESS> 0.00000 12.76458 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 -1003.57927 246.11627 -1249.69554 298.07783 DYNA PROP> 20.19553 -1001.15590 252.59472 2.42337 352.95868 DYNA INTERN> 76.51720 114.80368 0.00000 37.07339 32.92165 DYNA EXTERN> -170.66347 -1182.32818 0.00000 -158.01981 0.00000 DYNA PRESS> 0.00000 -235.30579 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 -1003.42991 247.96849 -1251.39840 300.32111 DYNA PROP> 21.16197 -1001.20181 254.46846 2.22810 449.31800 DYNA INTERN> 87.65581 93.46902 0.00000 35.87503 33.27818 DYNA EXTERN> -161.94339 -1180.72004 0.00000 -159.01301 0.00000 DYNA PRESS> 0.00000 -299.54533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.42991 247.96849 -1251.39840 300.32111 DYNA PROP> 21.16197 -999.64304 254.46846 3.78687 449.31800 DYNA INTERN> 87.65581 93.46902 0.00000 35.87503 33.27818 DYNA EXTERN> -161.94339 -1180.72004 0.00000 -159.01301 0.00000 DYNA PRESS> 0.00000 -299.54533 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 -1003.61315 241.32490 -1244.93805 292.27488 DYNA PROP> 20.12090 -1001.11069 247.54701 2.50246 -53.28765 DYNA INTERN> 63.79233 112.28909 0.00000 41.88472 34.96352 DYNA EXTERN> -151.89025 -1189.32780 0.00000 -156.64966 0.00000 DYNA PRESS> 0.00000 35.52510 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 -1003.38230 253.23724 -1256.61954 306.70222 DYNA PROP> 20.50360 -1001.10420 259.53501 2.27811 -111.59973 DYNA INTERN> 69.46451 104.95220 0.00000 39.62999 38.49821 DYNA EXTERN> -167.25298 -1184.74788 0.00000 -157.16358 0.00000 DYNA PRESS> 0.00000 74.39982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.29937 244.01466 -1247.31403 295.53252 AVER PROP> 20.77128 -1001.09885 250.61401 2.20052 246.94512 AVER INTERN> 77.67104 109.84065 0.00000 38.26700 35.10828 AVER EXTERN> -173.06737 -1184.07741 0.00000 -151.05621 0.00000 AVER PRESS> 0.00000 -164.63008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 730.00000 0.34742 9.11575 9.31918 11.04033 FLUC PROP> 0.58347 0.08985 8.92375 0.36379 269.55228 FLUC INTERN> 6.08647 6.98300 0.00000 4.28033 4.36964 FLUC EXTERN> 8.80743 8.03557 0.00000 5.85847 0.00000 FLUC PRESS> 0.00000 179.70152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.38466172E-05 -6.38466172E-05 E AT STEP 0 : -1001.0669 -1001.0669 CORR. COEFFICIENT : -0.20512191 -0.20512191 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.38230 253.23724 -1256.61954 306.70222 DYNA PROP> 20.50360 -1001.95996 259.53501 1.42235 -111.59973 DYNA INTERN> 69.46451 104.95220 0.00000 39.62999 38.49821 DYNA EXTERN> -167.25298 -1184.74788 0.00000 -157.16358 0.00000 DYNA PRESS> 0.00000 74.39982 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 -1003.26719 247.19340 -1250.46059 299.38237 DYNA PROP> 20.13938 -1001.02848 253.37447 2.23871 254.58980 DYNA INTERN> 74.05299 107.57726 0.00000 43.13776 33.22083 DYNA EXTERN> -178.24469 -1174.39252 0.00000 -155.81221 0.00000 DYNA PRESS> 0.00000 -169.72654 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 -1003.15714 232.25976 -1235.41690 281.29586 DYNA PROP> 20.46540 -1001.03711 238.81361 2.12003 264.19604 DYNA INTERN> 76.19133 109.51694 0.00000 38.88679 38.34642 DYNA EXTERN> -162.73031 -1179.60397 0.00000 -156.02410 0.00000 DYNA PRESS> 0.00000 -176.13070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.15714 232.25976 -1235.41690 281.29586 DYNA PROP> 20.46540 -1001.51422 238.81361 1.64292 264.19604 DYNA INTERN> 76.19133 109.51694 0.00000 38.88679 38.34642 DYNA EXTERN> -162.73031 -1179.60397 0.00000 -156.02410 0.00000 DYNA PRESS> 0.00000 -176.13070 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 -1003.08572 242.98760 -1246.07332 294.28862 DYNA PROP> 20.70930 -1001.20138 249.55539 1.88434 58.95941 DYNA INTERN> 76.59282 110.43314 0.00000 38.90662 28.88975 DYNA EXTERN> -168.37147 -1173.99379 0.00000 -158.53040 0.00000 DYNA PRESS> 0.00000 -39.30628 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 -1003.78292 239.61619 -1243.39911 290.20542 DYNA PROP> 19.98454 -1001.07902 245.74898 2.70390 283.16002 DYNA INTERN> 65.14752 117.50461 0.00000 44.99161 37.05266 DYNA EXTERN> -160.35437 -1193.08701 0.00000 -154.65414 0.00000 DYNA PRESS> 0.00000 -188.77335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04605 OLD TEMPERATURE - 290.2054 NEW TEMPERATURE - 317.5470 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.2289239 VELOCITY : 9.15674670E-15 -2.49516644E-14 -6.49024211E-03 ANGULAR MOMENTUM : -161.28109 -170.11340 -3.20913810E-11 KINETIC ENERGY : 7.40772079E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.38187 262.01724 -1243.39911 317.33592 DYNA PROP> 19.98454 -979.33475 268.15665 2.04713 285.96748 DYNA INTERN> 65.14752 117.50461 0.00000 44.99161 37.05266 DYNA EXTERN> -160.35437 -1193.08701 0.00000 -154.65414 0.00000 DYNA PRESS> 0.00000 -190.64498 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 -981.12737 261.22723 -1242.35461 316.37912 DYNA PROP> 20.15292 -978.26703 267.65485 2.86034 185.37900 DYNA INTERN> 64.38312 120.39138 0.00000 46.93773 40.27883 DYNA EXTERN> -178.42941 -1182.01247 0.00000 -153.90379 0.00000 DYNA PRESS> 0.00000 -123.58600 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 -980.14871 248.84734 -1228.99605 301.38551 DYNA PROP> 21.63949 -978.28345 256.28427 1.86526 300.11678 DYNA INTERN> 89.73948 112.78908 0.00000 33.85823 34.85296 DYNA EXTERN> -174.64969 -1172.59750 0.00000 -152.98860 0.00000 DYNA PRESS> 0.00000 -200.07785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98302 OLD TEMPERATURE - 301.3855 NEW TEMPERATURE - 291.2389 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.2039718 VELOCITY : 1.47475630E-15 -9.44702621E-15 6.37888371E-03 ANGULAR MOMENTUM : 12.378852 -11.665933 3.47461889E-10 KINETIC ENERGY : 7.15570089E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.59915 240.39690 -1228.99605 291.15095 DYNA PROP> 21.63949 -986.12271 247.83184 2.47644 299.06381 DYNA INTERN> 89.73948 112.78908 0.00000 33.85823 34.85296 DYNA EXTERN> -174.64969 -1172.59750 0.00000 -152.98860 0.00000 DYNA PRESS> 0.00000 -199.37588 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 -989.38551 261.66032 -1251.04582 316.90364 DYNA PROP> 20.53385 -986.77022 268.36609 2.61528 380.91841 DYNA INTERN> 74.37660 107.19296 0.00000 41.77590 36.95864 DYNA EXTERN> -169.81103 -1192.61592 0.00000 -148.92298 0.00000 DYNA PRESS> 0.00000 -253.94561 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 -989.34516 255.24192 -1244.58708 309.13015 DYNA PROP> 20.81401 -986.73847 262.40021 2.60669 522.82911 DYNA INTERN> 79.22218 113.91276 0.00000 43.82513 34.38873 DYNA EXTERN> -171.69656 -1196.82627 0.00000 -147.41306 0.00000 DYNA PRESS> 0.00000 -348.55274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98841 OLD TEMPERATURE - 309.1301 NEW TEMPERATURE - 302.0090 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.1776277 VELOCITY : 5.97541454E-15 6.94077528E-15 6.15504407E-03 ANGULAR MOMENTUM : 28.889203 27.696098 -1.70515148E-11 KINETIC ENERGY : 6.66231468E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.29463 249.29244 -1244.58708 301.92458 DYNA PROP> 20.81401 -992.90873 256.44865 2.38591 521.94615 DYNA INTERN> 79.22218 113.91276 0.00000 43.82513 34.38873 DYNA EXTERN> -171.69656 -1196.82627 0.00000 -147.41306 0.00000 DYNA PRESS> 0.00000 -347.96410 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 -995.93714 255.94326 -1251.88040 309.97955 DYNA PROP> 19.71102 -992.81156 262.41479 3.12558 344.96210 DYNA INTERN> 70.86753 109.64585 0.00000 45.93576 26.60275 DYNA EXTERN> -176.12962 -1180.07225 0.00000 -148.73043 0.00000 DYNA PRESS> 0.00000 -229.97473 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 -994.73520 242.76128 -1237.49648 294.01452 DYNA PROP> 21.73732 -992.84482 250.37523 1.89039 81.45550 DYNA INTERN> 78.25570 119.22382 0.00000 42.45872 32.19234 DYNA EXTERN> -179.54795 -1185.00322 0.00000 -145.07589 0.00000 DYNA PRESS> 0.00000 -54.30367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.29869 244.91534 -1239.21403 296.62336 AVER PROP> 20.86994 -992.03190 251.71809 2.26679 250.49347 AVER INTERN> 77.05703 113.48889 0.00000 40.91888 36.68070 AVER EXTERN> -172.54064 -1182.09207 0.00000 -152.72684 0.00000 AVER PRESS> 0.00000 -166.99564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 732.00000 8.65647 10.04897 8.98624 12.17057 FLUC PROP> 0.73208 8.71838 10.01664 0.40426 255.12173 FLUC INTERN> 6.59296 7.51842 0.00000 4.13547 4.24243 FLUC EXTERN> 6.36376 9.24360 0.00000 4.08425 0.00000 FLUC PRESS> 0.00000 170.08115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47564526E-02 1.47564526E-02 E AT STEP 0 : -999.41750 -999.41750 CORR. COEFFICIENT : 0.48860224 0.48860224 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73520 242.76128 -1237.49648 294.01452 DYNA PROP> 21.73732 -993.23627 250.37523 1.49894 81.45550 DYNA INTERN> 78.25570 119.22382 0.00000 42.45872 32.19234 DYNA EXTERN> -179.54795 -1185.00322 0.00000 -145.07589 0.00000 DYNA PRESS> 0.00000 -54.30367 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 -995.73818 253.12176 -1248.85995 306.56237 DYNA PROP> 20.70430 -992.92243 259.70068 2.81575 -18.81239 DYNA INTERN> 71.70294 109.12171 0.00000 40.57040 35.24235 DYNA EXTERN> -165.83179 -1190.34363 0.00000 -149.32192 0.00000 DYNA PRESS> 0.00000 12.54159 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 -995.37274 253.02557 -1248.39831 306.44587 DYNA PROP> 21.31431 -992.83677 260.01879 2.53596 592.30704 DYNA INTERN> 84.81895 99.66685 0.00000 48.14440 31.16594 DYNA EXTERN> -178.63282 -1182.35635 0.00000 -151.20528 0.00000 DYNA PRESS> 0.00000 -394.87136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366200 732.40000 -995.37274 253.02557 -1248.39831 306.44587 DYNA PROP> 21.31431 -994.15294 260.01879 1.21980 592.30704 DYNA INTERN> 84.81895 99.66685 0.00000 48.14440 31.16594 DYNA EXTERN> -178.63282 -1182.35635 0.00000 -151.20528 0.00000 DYNA PRESS> 0.00000 -394.87136 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 -995.47210 239.49326 -1234.96536 290.05654 DYNA PROP> 20.86198 -992.73821 246.33316 2.73389 648.07961 DYNA INTERN> 73.65096 112.54655 0.00000 49.19511 37.60513 DYNA EXTERN> -175.26088 -1181.72099 0.00000 -150.98124 0.00000 DYNA PRESS> 0.00000 -432.05308 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 -995.09791 246.25199 -1241.34990 298.24221 DYNA PROP> 21.17088 -992.83955 253.21548 2.25836 457.29733 DYNA INTERN> 80.61946 109.84399 0.00000 47.81662 37.11452 DYNA EXTERN> -175.30032 -1188.97945 0.00000 -152.46471 0.00000 DYNA PRESS> 0.00000 -304.86489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09791 246.25199 -1241.34990 298.24221 DYNA PROP> 21.17088 -991.99120 253.21548 3.10671 457.29733 DYNA INTERN> 80.61946 109.84399 0.00000 47.81662 37.11452 DYNA EXTERN> -175.30032 -1188.97945 0.00000 -152.46471 0.00000 DYNA PRESS> 0.00000 -304.86489 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 -995.97543 267.39925 -1263.37468 323.85421 DYNA PROP> 19.97214 -992.81412 273.42210 3.16131 569.87955 DYNA INTERN> 76.58928 115.78710 0.00000 35.90484 32.04775 DYNA EXTERN> -187.20728 -1182.67288 0.00000 -153.82349 0.00000 DYNA PRESS> 0.00000 -379.91970 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 -994.23032 229.34709 -1223.57741 277.76825 DYNA PROP> 22.32785 -992.89213 237.14322 1.33819 184.02551 DYNA INTERN> 85.38719 108.88934 0.00000 39.25974 46.81337 DYNA EXTERN> -159.62255 -1189.85579 0.00000 -154.44872 0.00000 DYNA PRESS> 0.00000 -122.68367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99229 OLD TEMPERATURE - 277.7682 NEW TEMPERATURE - 273.5037 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9354328 VELOCITY : -2.65809671E-15 -3.90772540E-15 7.38754309E-03 ANGULAR MOMENTUM : -23.813577 133.11729 -5.06795723E-11 KINETIC ENERGY : 9.59760480E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89819 225.67922 -1223.57741 273.32599 DYNA PROP> 22.32785 -995.30082 233.47458 2.59738 183.62373 DYNA INTERN> 85.38719 108.88934 0.00000 39.25974 46.81337 DYNA EXTERN> -159.62255 -1189.85579 0.00000 -154.44872 0.00000 DYNA PRESS> 0.00000 -122.41582 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 -999.39108 249.64143 -1249.03252 302.34725 DYNA PROP> 20.02270 -996.39416 255.79491 2.99693 192.40286 DYNA INTERN> 71.42151 108.67863 0.00000 52.42332 32.19693 DYNA EXTERN> -174.08859 -1189.67141 0.00000 -149.99290 0.00000 DYNA PRESS> 0.00000 -128.26857 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 -998.83608 252.41486 -1251.25094 305.70623 DYNA PROP> 20.92596 -996.56047 259.17135 2.27561 269.55753 DYNA INTERN> 76.01117 109.21293 0.00000 40.86310 30.97725 DYNA EXTERN> -181.63850 -1173.92536 0.00000 -152.75154 0.00000 DYNA PRESS> 0.00000 -179.70502 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> 366800 733.60000 -998.83608 252.41486 -1251.25094 305.70623 DYNA PROP> 20.92596 -998.59425 259.17135 0.24183 269.55753 DYNA INTERN> 76.01117 109.21293 0.00000 40.86310 30.97725 DYNA EXTERN> -181.63850 -1173.92536 0.00000 -152.75154 0.00000 DYNA PRESS> 0.00000 -179.70502 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 -998.84112 252.72532 -1251.56644 306.08223 DYNA PROP> 20.83514 -996.55164 259.51295 2.28947 588.67695 DYNA INTERN> 81.97622 100.63632 0.00000 49.51871 34.11186 DYNA EXTERN> -181.58536 -1185.54603 0.00000 -150.67815 0.00000 DYNA PRESS> 0.00000 -392.45130 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 -999.09366 245.46943 -1244.56309 297.29443 DYNA PROP> 20.69284 -996.58109 252.02606 2.51257 277.46982 DYNA INTERN> 85.58227 111.32906 0.00000 35.42437 33.38394 DYNA EXTERN> -175.47800 -1181.99357 0.00000 -152.81116 0.00000 DYNA PRESS> 0.00000 -184.97988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.62344 246.07987 -1242.70331 298.03375 AVER PROP> 21.08434 -994.31270 253.01044 2.31074 259.20755 AVER INTERN> 79.66508 112.31724 0.00000 42.73439 35.42773 AVER EXTERN> -176.00383 -1185.66623 0.00000 -151.17769 0.00000 AVER PRESS> 0.00000 -172.80503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 734.00000 1.82228 8.76288 8.90155 10.61295 FLUC PROP> 0.65316 1.80850 8.51595 0.42740 290.38984 FLUC INTERN> 6.11814 7.37797 0.00000 4.62679 4.03449 FLUC EXTERN> 7.90845 5.10831 0.00000 2.02719 0.00000 FLUC PRESS> 0.00000 193.59323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.32097446E-03 -5.32097446E-03 E AT STEP 0 : -991.64955 -991.64955 CORR. COEFFICIENT : -0.84933868 -0.84933868 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09366 245.46943 -1244.56309 297.29443 DYNA PROP> 20.69284 -998.03211 252.02606 1.06155 277.46982 DYNA INTERN> 85.58227 111.32906 0.00000 35.42437 33.38394 DYNA EXTERN> -175.47800 -1181.99357 0.00000 -152.81116 0.00000 DYNA PRESS> 0.00000 -184.97988 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 -998.93171 241.37990 -1240.31160 292.34149 DYNA PROP> 20.79829 -996.51630 248.02266 2.41541 308.28159 DYNA INTERN> 77.50551 125.31176 0.00000 38.63931 36.74555 DYNA EXTERN> -176.39857 -1191.63042 0.00000 -150.48473 0.00000 DYNA PRESS> 0.00000 -205.52106 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 -998.91601 257.52147 -1256.43748 311.89097 DYNA PROP> 21.24508 -996.49823 264.35023 2.41778 470.36476 DYNA INTERN> 81.62512 110.60302 0.00000 31.63737 37.50580 DYNA EXTERN> -181.99550 -1186.05465 0.00000 -149.75863 0.00000 DYNA PRESS> 0.00000 -313.57651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91601 257.52147 -1256.43748 311.89097 DYNA PROP> 21.24508 -997.50276 264.35023 1.41325 470.36476 DYNA INTERN> 81.62512 110.60302 0.00000 31.63737 37.50580 DYNA EXTERN> -181.99550 -1186.05465 0.00000 -149.75863 0.00000 DYNA PRESS> 0.00000 -313.57651 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 -999.26489 243.76492 -1243.02982 295.23006 DYNA PROP> 20.92711 -996.54961 250.24617 2.71528 104.85422 DYNA INTERN> 81.86669 117.56988 0.00000 44.05575 28.77518 DYNA EXTERN> -171.64960 -1190.82082 0.00000 -152.82689 0.00000 DYNA PRESS> 0.00000 -69.90281 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 -999.14075 251.54739 -1250.68814 304.65561 DYNA PROP> 20.68041 -996.63792 258.12542 2.50283 263.75609 DYNA INTERN> 72.20206 100.94903 0.00000 45.32512 36.91293 DYNA EXTERN> -164.86447 -1189.24196 0.00000 -151.97085 0.00000 DYNA PRESS> 0.00000 -175.83740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14075 251.54739 -1250.68814 304.65561 DYNA PROP> 20.68041 -999.80009 258.12542 -0.65934 263.75609 DYNA INTERN> 72.20206 100.94903 0.00000 45.32512 36.91293 DYNA EXTERN> -164.86447 -1189.24196 0.00000 -151.97085 0.00000 DYNA PRESS> 0.00000 -175.83740 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 -998.32220 246.60354 -1244.92573 298.66798 DYNA PROP> 22.31699 -996.67947 254.21239 1.64272 244.54458 DYNA INTERN> 86.38332 105.93430 0.00000 34.00171 37.83564 DYNA EXTERN> -168.78406 -1190.16746 0.00000 -150.12919 0.00000 DYNA PRESS> 0.00000 -163.02972 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 -999.42580 252.77509 -1252.20089 306.14251 DYNA PROP> 20.59251 -996.45426 259.25184 2.97154 594.55411 DYNA INTERN> 76.35881 117.13574 0.00000 42.48304 31.61070 DYNA EXTERN> -179.47716 -1191.37796 0.00000 -148.93406 0.00000 DYNA PRESS> 0.00000 -396.36941 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> 367600 735.20000 -999.42580 252.77509 -1252.20089 306.14251 DYNA PROP> 20.59251 -996.18740 259.25184 3.23840 594.55411 DYNA INTERN> 76.35881 117.13574 0.00000 42.48304 31.61070 DYNA EXTERN> -179.47716 -1191.37796 0.00000 -148.93406 0.00000 DYNA PRESS> 0.00000 -396.36941 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 -998.54797 232.62468 -1231.17266 281.73782 DYNA PROP> 21.73067 -996.41009 239.91517 2.13788 304.72442 DYNA INTERN> 84.53981 117.32164 0.00000 44.56432 42.89362 DYNA EXTERN> -179.04465 -1192.41305 0.00000 -149.03434 0.00000 DYNA PRESS> 0.00000 -203.14961 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 -999.36719 247.08880 -1246.45600 299.25570 DYNA PROP> 19.87268 -996.38021 253.49778 2.98698 -103.63850 DYNA INTERN> 62.82409 109.28342 0.00000 42.10207 34.21353 DYNA EXTERN> -162.02546 -1183.69442 0.00000 -149.15923 0.00000 DYNA PRESS> 0.00000 69.09233 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> 367800 735.60000 -999.36719 247.08880 -1246.45600 299.25570 DYNA PROP> 19.87268 -996.28957 253.49778 3.07763 -103.63850 DYNA INTERN> 62.82409 109.28342 0.00000 42.10207 34.21353 DYNA EXTERN> -162.02546 -1183.69442 0.00000 -149.15923 0.00000 DYNA PRESS> 0.00000 69.09233 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 -998.88598 248.98159 -1247.86757 301.54810 DYNA PROP> 21.18912 -996.48186 255.87889 2.40412 143.25681 DYNA INTERN> 74.08864 114.84407 0.00000 40.81111 34.00593 DYNA EXTERN> -183.36871 -1177.26106 0.00000 -150.98755 0.00000 DYNA PRESS> 0.00000 -95.50454 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 -998.74025 242.55156 -1241.29181 293.76053 DYNA PROP> 21.22588 -996.55574 249.66060 2.18451 -71.58056 DYNA INTERN> 72.96354 113.83130 0.00000 39.37517 41.47512 DYNA EXTERN> -167.95129 -1190.19281 0.00000 -150.79284 0.00000 DYNA PRESS> 0.00000 47.72037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.84472 245.30368 -1244.14840 297.09369 AVER PROP> 21.05564 -996.53458 252.23346 2.31014 256.72792 AVER INTERN> 79.22793 113.36146 0.00000 39.68773 35.40189 AVER EXTERN> -173.60262 -1187.67156 0.00000 -150.55323 0.00000 AVER PRESS> 0.00000 -171.15195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 736.00000 0.39920 8.85970 9.12541 10.73021 FLUC PROP> 0.67878 0.08742 8.59568 0.42949 243.67258 FLUC INTERN> 6.46929 7.53580 0.00000 4.30194 4.24834 FLUC EXTERN> 7.47588 6.35543 0.00000 1.87418 0.00000 FLUC PRESS> 0.00000 162.44838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.83297274E-05 9.83297274E-05 E AT STEP 0 : -996.58380 -996.58380 CORR. COEFFICIENT : 0.32470850 0.32470850 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74025 242.55156 -1241.29181 293.76053 DYNA PROP> 21.22588 -995.93941 249.66060 2.80083 -71.58056 DYNA INTERN> 72.96354 113.83130 0.00000 39.37517 41.47512 DYNA EXTERN> -167.95129 -1190.19281 0.00000 -150.79284 0.00000 DYNA PRESS> 0.00000 47.72037 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 -999.03527 241.70422 -1240.73948 292.73429 DYNA PROP> 20.99756 -996.38530 248.49611 2.64996 312.71291 DYNA INTERN> 85.69375 107.05388 0.00000 39.20465 37.59714 DYNA EXTERN> -167.48302 -1191.98546 0.00000 -150.82043 0.00000 DYNA PRESS> 0.00000 -208.47527 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 -999.03357 240.32011 -1239.35369 291.05796 DYNA PROP> 20.89387 -996.43659 247.02395 2.59698 134.28414 DYNA INTERN> 81.86808 109.20957 0.00000 43.71556 41.03739 DYNA EXTERN> -177.62748 -1187.91547 0.00000 -149.64135 0.00000 DYNA PRESS> 0.00000 -89.52276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03357 240.32011 -1239.35369 291.05796 DYNA PROP> 20.89387 -998.17297 247.02395 0.86060 134.28414 DYNA INTERN> 81.86808 109.20957 0.00000 43.71556 41.03739 DYNA EXTERN> -177.62748 -1187.91547 0.00000 -149.64135 0.00000 DYNA PRESS> 0.00000 -89.52276 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 -999.13274 235.29259 -1234.42533 284.96899 DYNA PROP> 20.82031 -996.45673 241.94546 2.67601 -423.61850 DYNA INTERN> 71.93311 120.52260 0.00000 41.22159 40.90230 DYNA EXTERN> -172.11581 -1188.34352 0.00000 -148.54561 0.00000 DYNA PRESS> 0.00000 282.41233 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 -998.38259 240.37892 -1238.76151 291.12918 DYNA PROP> 21.76527 -996.49491 247.63649 1.88768 226.14562 DYNA INTERN> 82.54216 119.64982 0.00000 35.59293 37.86492 DYNA EXTERN> -172.27726 -1193.57939 0.00000 -148.55470 0.00000 DYNA PRESS> 0.00000 -150.76375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38259 240.37892 -1238.76151 291.12918 DYNA PROP> 21.76527 -995.50939 247.63649 2.87320 226.14562 DYNA INTERN> 82.54216 119.64982 0.00000 35.59293 37.86492 DYNA EXTERN> -172.27726 -1193.57939 0.00000 -148.55470 0.00000 DYNA PRESS> 0.00000 -150.76375 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 -998.60949 236.83041 -1235.43990 286.83148 DYNA PROP> 21.54240 -996.59438 243.91450 2.01511 286.35525 DYNA INTERN> 95.97279 114.04553 0.00000 38.14255 35.19233 DYNA EXTERN> -185.78296 -1180.68334 0.00000 -152.32679 0.00000 DYNA PRESS> 0.00000 -190.90350 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 -998.17410 221.34797 -1219.52207 268.08030 DYNA PROP> 22.35605 -996.58075 228.98787 1.59335 213.89195 DYNA INTERN> 90.74463 114.22697 0.00000 41.57382 35.29958 DYNA EXTERN> -161.48400 -1186.67061 0.00000 -153.21246 0.00000 DYNA PRESS> 0.00000 -142.59464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.17410 221.34797 -1219.52207 268.08030 DYNA PROP> 22.35605 -996.86386 228.98787 1.31024 213.89195 DYNA INTERN> 90.74463 114.22697 0.00000 41.57382 35.29958 DYNA EXTERN> -161.48400 -1186.67061 0.00000 -153.21246 0.00000 DYNA PRESS> 0.00000 -142.59464 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 -999.19845 243.23444 -1242.43290 294.58758 DYNA PROP> 20.95125 -996.48541 250.00611 2.71304 313.88934 DYNA INTERN> 74.64008 121.19280 0.00000 43.44990 33.33492 DYNA EXTERN> -179.77620 -1182.65400 0.00000 -152.62039 0.00000 DYNA PRESS> 0.00000 -209.25956 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 -999.38780 251.73740 -1251.12520 304.88573 DYNA PROP> 20.87255 -996.40110 258.53097 2.98670 315.88525 DYNA INTERN> 82.43287 107.61553 0.00000 39.65060 32.37315 DYNA EXTERN> -182.41040 -1175.50383 0.00000 -155.28312 0.00000 DYNA PRESS> 0.00000 -210.59017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.38780 251.73740 -1251.12520 304.88573 DYNA PROP> 20.87255 -997.79058 258.53097 1.59722 315.88525 DYNA INTERN> 82.43287 107.61553 0.00000 39.65060 32.37315 DYNA EXTERN> -182.41040 -1175.50383 0.00000 -155.28312 0.00000 DYNA PRESS> 0.00000 -210.59017 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 -998.65115 246.46531 -1245.11646 298.50056 DYNA PROP> 21.88424 -996.34032 253.76076 2.31083 291.22011 DYNA INTERN> 84.04942 110.73948 0.00000 35.82808 37.42975 DYNA EXTERN> -178.64686 -1183.93924 0.00000 -150.57708 0.00000 DYNA PRESS> 0.00000 -194.14674 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 -998.11705 225.48249 -1223.59954 273.08773 DYNA PROP> 22.85213 -996.30171 233.27378 1.81534 486.66624 DYNA INTERN> 92.00494 111.35180 0.00000 41.75360 33.75036 DYNA EXTERN> -167.70118 -1188.64349 0.00000 -146.11557 0.00000 DYNA PRESS> 0.00000 -324.44416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 738.00000 -998.81347 244.04399 -1242.85747 295.56805 AVER PROP> 21.36623 -996.46337 251.09587 2.35011 250.54634 AVER INTERN> 80.91829 114.48894 0.00000 40.23470 35.20845 AVER EXTERN> -176.18763 -1186.55373 0.00000 -150.96647 0.00000 AVER PRESS> 0.00000 -167.03089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 738.00000 0.37290 8.09506 8.33508 9.80414 FLUC PROP> 0.64450 0.08843 7.85716 0.40391 284.55108 FLUC INTERN> 6.32347 5.88056 0.00000 4.32095 4.11902 FLUC EXTERN> 7.53876 6.54976 0.00000 2.19841 0.00000 FLUC PRESS> 0.00000 189.70072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.30389506E-05 7.30389506E-05 E AT STEP 0 : -996.49992 -996.49992 CORR. COEFFICIENT : 0.23844511 0.23844511 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.11705 225.48249 -1223.59954 273.08773 DYNA PROP> 22.85213 -995.34519 233.27378 2.77187 486.66624 DYNA INTERN> 92.00494 111.35180 0.00000 41.75360 33.75036 DYNA EXTERN> -167.70118 -1188.64349 0.00000 -146.11557 0.00000 DYNA PRESS> 0.00000 -324.44416 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 -999.32864 255.19139 -1254.52003 309.06895 DYNA PROP> 20.66117 -996.32003 261.87129 3.00860 -122.34533 DYNA INTERN> 72.83632 102.51556 0.00000 41.34763 33.67148 DYNA EXTERN> -173.50950 -1185.66219 0.00000 -145.71932 0.00000 DYNA PRESS> 0.00000 81.56355 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 -999.17462 248.50561 -1247.68023 300.97163 DYNA PROP> 20.77751 -996.43745 255.31609 2.73717 285.29132 DYNA INTERN> 77.40288 107.85595 0.00000 36.14255 31.55683 DYNA EXTERN> -169.12832 -1179.69557 0.00000 -151.81455 0.00000 DYNA PRESS> 0.00000 -190.19421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.17462 248.50561 -1247.68023 300.97163 DYNA PROP> 20.77751 -999.27916 255.31609 -0.10454 285.29132 DYNA INTERN> 77.40288 107.85595 0.00000 36.14255 31.55683 DYNA EXTERN> -169.12832 -1179.69557 0.00000 -151.81455 0.00000 DYNA PRESS> 0.00000 -190.19421 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 -998.40475 230.40292 -1228.80767 279.04699 DYNA PROP> 21.60954 -996.56339 237.75102 1.84136 244.78049 DYNA INTERN> 83.04196 114.65267 0.00000 37.41472 35.27613 DYNA EXTERN> -165.20288 -1181.28760 0.00000 -152.70267 0.00000 DYNA PRESS> 0.00000 -163.18699 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 -998.72573 244.62748 -1243.35320 296.27472 DYNA PROP> 21.45443 -996.59591 251.78663 2.12982 761.35822 DYNA INTERN> 81.99104 130.12313 0.00000 28.45040 33.13836 DYNA EXTERN> -180.43626 -1180.97699 0.00000 -155.64287 0.00000 DYNA PRESS> 0.00000 -507.57215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72573 244.62748 -1243.35320 296.27472 DYNA PROP> 21.45443 -997.53948 251.78663 1.18625 761.35822 DYNA INTERN> 81.99104 130.12313 0.00000 28.45040 33.13836 DYNA EXTERN> -180.43626 -1180.97699 0.00000 -155.64287 0.00000 DYNA PRESS> 0.00000 -507.57215 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 -998.82046 235.44099 -1234.26144 285.14872 DYNA PROP> 21.54960 -996.50731 242.48385 2.31314 442.88457 DYNA INTERN> 74.65544 119.05766 0.00000 33.60223 36.82693 DYNA EXTERN> -169.40137 -1174.13572 0.00000 -154.86662 0.00000 DYNA PRESS> 0.00000 -295.25638 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 -998.15563 248.93523 -1247.09086 301.49195 DYNA PROP> 22.54640 -996.49297 256.65668 1.66266 390.37471 DYNA INTERN> 90.71805 98.99905 0.00000 41.69515 36.05390 DYNA EXTERN> -181.03176 -1181.80981 0.00000 -151.71544 0.00000 DYNA PRESS> 0.00000 -260.24981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369600 739.20000 -998.15563 248.93523 -1247.09086 301.49195 DYNA PROP> 22.54640 -994.94713 256.65668 3.20850 390.37471 DYNA INTERN> 90.71805 98.99905 0.00000 41.69515 36.05390 DYNA EXTERN> -181.03176 -1181.80981 0.00000 -151.71544 0.00000 DYNA PRESS> 0.00000 -260.24981 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 -998.51330 233.03726 -1231.55056 282.23751 DYNA PROP> 21.51979 -996.36702 240.17994 2.14628 527.14466 DYNA INTERN> 82.38745 121.85849 0.00000 41.68536 35.78867 DYNA EXTERN> -184.85145 -1178.76579 0.00000 -149.65328 0.00000 DYNA PRESS> 0.00000 -351.42978 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 -998.44813 244.11001 -1242.55814 295.64800 DYNA PROP> 21.08684 -996.46089 251.33215 1.98724 33.45136 DYNA INTERN> 77.89499 112.35427 0.00000 35.56317 31.10606 DYNA EXTERN> -167.54543 -1182.56583 0.00000 -149.36536 0.00000 DYNA PRESS> 0.00000 -22.30091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44813 244.11001 -1242.55814 295.64800 DYNA PROP> 21.08684 -995.69771 251.33215 2.75042 33.45136 DYNA INTERN> 77.89499 112.35427 0.00000 35.56317 31.10606 DYNA EXTERN> -167.54543 -1182.56583 0.00000 -149.36536 0.00000 DYNA PRESS> 0.00000 -22.30091 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 -998.79175 244.78414 -1243.57589 296.46446 DYNA PROP> 20.85721 -996.47804 251.73542 2.31370 358.07672 DYNA INTERN> 81.76150 115.57226 0.00000 41.92429 28.59942 DYNA EXTERN> -176.37758 -1185.21728 0.00000 -149.83850 0.00000 DYNA PRESS> 0.00000 -238.71781 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 -998.91914 246.19321 -1245.11234 298.17102 DYNA PROP> 20.98555 -996.37324 253.10238 2.54590 281.36628 DYNA INTERN> 81.25928 113.03586 0.00000 35.52688 36.98910 DYNA EXTERN> -167.20466 -1199.03307 0.00000 -145.68575 0.00000 DYNA PRESS> 0.00000 -187.57752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.77535 243.68707 -1242.46242 295.13577 AVER PROP> 21.28375 -996.42953 250.72389 2.34582 249.75302 AVER INTERN> 80.66525 111.95942 0.00000 37.31243 35.17024 AVER EXTERN> -173.92838 -1183.02282 0.00000 -150.61856 0.00000 AVER PRESS> 0.00000 -166.50201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 740.00000 0.34476 7.90102 8.11952 9.56914 FLUC PROP> 0.58759 0.09047 7.68896 0.37002 265.48285 FLUC INTERN> 6.13248 7.61489 0.00000 3.97836 4.57509 FLUC EXTERN> 7.35280 7.18025 0.00000 2.93829 0.00000 FLUC PRESS> 0.00000 176.98856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.96181937E-05 -9.96181937E-05 E AT STEP 0 : -996.37967 -996.37967 CORR. COEFFICIENT : -0.31785999 -0.31785999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91914 246.19321 -1245.11234 298.17102 DYNA PROP> 20.98555 -997.48847 253.10238 1.43067 281.36628 DYNA INTERN> 81.25928 113.03586 0.00000 35.52688 36.98910 DYNA EXTERN> -167.20466 -1199.03307 0.00000 -145.68575 0.00000 DYNA PRESS> 0.00000 -187.57752 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 -998.69384 244.90411 -1243.59795 296.60976 DYNA PROP> 20.61662 -996.36395 251.84629 2.32988 -46.45503 DYNA INTERN> 72.69740 118.80173 0.00000 38.04209 33.19583 DYNA EXTERN> -177.44627 -1183.63980 0.00000 -145.24892 0.00000 DYNA PRESS> 0.00000 30.97002 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 -998.42504 227.90226 -1226.32730 276.01837 DYNA PROP> 21.58253 -996.31065 235.16958 2.11440 605.05768 DYNA INTERN> 90.09197 116.28805 0.00000 35.37258 38.06538 DYNA EXTERN> -189.40286 -1171.82633 0.00000 -144.91608 0.00000 DYNA PRESS> 0.00000 -403.37179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42504 227.90226 -1226.32730 276.01837 DYNA PROP> 21.58253 -996.23717 235.16958 2.18787 605.05768 DYNA INTERN> 90.09197 116.28805 0.00000 35.37258 38.06538 DYNA EXTERN> -189.40286 -1171.82633 0.00000 -144.91608 0.00000 DYNA PRESS> 0.00000 -403.37179 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 -998.66034 251.16802 -1249.82836 304.19614 DYNA PROP> 21.20472 -996.25865 258.36030 2.40169 97.79482 DYNA INTERN> 79.58600 101.33853 0.00000 42.80635 31.64363 DYNA EXTERN> -170.48187 -1191.69761 0.00000 -143.02339 0.00000 DYNA PRESS> 0.00000 -65.19655 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 -999.00190 249.25424 -1248.25614 301.87832 DYNA PROP> 21.05225 -996.31775 256.11934 2.68415 -149.44938 DYNA INTERN> 76.87859 107.93398 0.00000 40.48478 31.63816 DYNA EXTERN> -169.26112 -1193.10832 0.00000 -142.82223 0.00000 DYNA PRESS> 0.00000 99.63292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00190 249.25424 -1248.25614 301.87832 DYNA PROP> 21.05225 -997.03077 256.11934 1.97114 -149.44938 DYNA INTERN> 76.87859 107.93398 0.00000 40.48478 31.63816 DYNA EXTERN> -169.26112 -1193.10832 0.00000 -142.82223 0.00000 DYNA PRESS> 0.00000 99.63292 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 -999.08121 259.20751 -1258.28871 313.93297 DYNA PROP> 20.92186 -996.47859 265.94764 2.60261 402.18670 DYNA INTERN> 72.43052 109.33111 0.00000 41.30646 32.79739 DYNA EXTERN> -186.10319 -1175.42774 0.00000 -152.62326 0.00000 DYNA PRESS> 0.00000 -268.12447 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 -998.16688 220.97256 -1219.13944 267.62563 DYNA PROP> 22.57529 -996.61486 228.62466 1.55202 646.05610 DYNA INTERN> 94.46125 109.94472 0.00000 50.11749 35.64626 DYNA EXTERN> -173.72491 -1182.61248 0.00000 -152.97176 0.00000 DYNA PRESS> 0.00000 -430.70407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16688 220.97256 -1219.13944 267.62563 DYNA PROP> 22.57529 -996.89188 228.62466 1.27500 646.05610 DYNA INTERN> 94.46125 109.94472 0.00000 50.11749 35.64626 DYNA EXTERN> -173.72491 -1182.61248 0.00000 -152.97176 0.00000 DYNA PRESS> 0.00000 -430.70407 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 -998.78633 245.32270 -1244.10903 297.11672 DYNA PROP> 21.21681 -996.59407 252.35731 2.19227 101.52860 DYNA INTERN> 83.34992 103.08469 0.00000 38.55801 38.14851 DYNA EXTERN> -178.63632 -1175.88560 0.00000 -152.72824 0.00000 DYNA PRESS> 0.00000 -67.68573 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 -998.74032 224.57258 -1223.31290 271.98572 DYNA PROP> 21.85896 -996.57961 231.60935 2.16071 146.57493 DYNA INTERN> 86.35795 112.78733 0.00000 45.52238 35.96680 DYNA EXTERN> -166.21470 -1184.47198 0.00000 -153.26067 0.00000 DYNA PRESS> 0.00000 -97.71662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74032 224.57258 -1223.31290 271.98572 DYNA PROP> 21.85896 -997.53501 231.60935 1.20531 146.57493 DYNA INTERN> 86.35795 112.78733 0.00000 45.52238 35.96680 DYNA EXTERN> -166.21470 -1184.47198 0.00000 -153.26067 0.00000 DYNA PRESS> 0.00000 -97.71662 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 -999.55535 264.40241 -1263.95776 320.22466 DYNA PROP> 19.79815 -996.39713 270.63846 3.15823 142.49451 DYNA INTERN> 64.40190 108.39708 0.00000 36.91262 36.52575 DYNA EXTERN> -175.52899 -1181.88898 0.00000 -152.77714 0.00000 DYNA PRESS> 0.00000 -94.99634 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 -998.39572 237.85373 -1236.24945 288.07085 DYNA PROP> 21.95353 -996.40781 245.17502 1.98791 661.32470 DYNA INTERN> 86.57105 109.76513 0.00000 36.12337 44.93281 DYNA EXTERN> -168.70170 -1193.65333 0.00000 -151.28679 0.00000 DYNA PRESS> 0.00000 -440.88313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.76300 243.41651 -1242.17951 294.80809 AVER PROP> 21.21962 -996.42544 250.43030 2.33756 259.13961 AVER INTERN> 80.45136 109.88559 0.00000 39.03857 35.84163 AVER EXTERN> -175.31772 -1183.23874 0.00000 -148.84020 0.00000 AVER PRESS> 0.00000 -172.75974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 742.00000 0.35354 8.90608 9.12494 10.78639 FLUC PROP> 0.60499 0.11024 8.69659 0.37097 264.73603 FLUC INTERN> 6.38610 6.78537 0.00000 4.26295 4.28220 FLUC EXTERN> 6.12200 7.41536 0.00000 4.18063 0.00000 FLUC PRESS> 0.00000 176.49068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.15814600E-04 -2.15814600E-04 E AT STEP 0 : -996.31743 -996.31743 CORR. COEFFICIENT : -0.56513124 -0.56513124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39572 237.85373 -1236.24945 288.07085 DYNA PROP> 21.95353 -997.01423 245.17502 1.38149 661.32470 DYNA INTERN> 86.57105 109.76513 0.00000 36.12337 44.93281 DYNA EXTERN> -168.70170 -1193.65333 0.00000 -151.28679 0.00000 DYNA PRESS> 0.00000 -440.88313 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 -998.56599 250.51407 -1249.08005 303.40412 DYNA PROP> 21.41372 -996.30298 257.58706 2.26300 -54.76342 DYNA INTERN> 72.25911 114.19628 0.00000 34.31954 36.17656 DYNA EXTERN> -166.49496 -1194.98396 0.00000 -144.55263 0.00000 DYNA PRESS> 0.00000 36.50895 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 -998.81306 246.13134 -1244.94440 298.09609 DYNA PROP> 20.74261 -996.24094 253.02124 2.57212 220.92137 DYNA INTERN> 81.53684 111.54683 0.00000 31.91879 41.17512 DYNA EXTERN> -177.65382 -1186.79114 0.00000 -146.67702 0.00000 DYNA PRESS> 0.00000 -147.28092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81306 246.13134 -1244.94440 298.09609 DYNA PROP> 20.74261 -996.73098 253.02124 2.08209 220.92137 DYNA INTERN> 81.53684 111.54683 0.00000 31.91879 41.17512 DYNA EXTERN> -177.65382 -1186.79114 0.00000 -146.67702 0.00000 DYNA PRESS> 0.00000 -147.28092 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 -998.38992 236.29297 -1234.68289 286.18058 DYNA PROP> 21.58066 -996.38557 243.70110 2.00435 -27.66148 DYNA INTERN> 85.32003 110.29221 0.00000 40.62480 41.16635 DYNA EXTERN> -184.32891 -1180.20397 0.00000 -147.55340 0.00000 DYNA PRESS> 0.00000 18.44099 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 -998.75466 243.72878 -1242.48344 295.18628 DYNA PROP> 21.22297 -996.28157 250.55353 2.47309 271.61456 DYNA INTERN> 81.91475 107.50925 0.00000 55.91683 35.80886 DYNA EXTERN> -196.15696 -1180.73129 0.00000 -146.74488 0.00000 DYNA PRESS> 0.00000 -181.07638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75466 243.72878 -1242.48344 295.18628 DYNA PROP> 21.22297 -994.47180 250.55353 4.28286 271.61456 DYNA INTERN> 81.91475 107.50925 0.00000 55.91683 35.80886 DYNA EXTERN> -196.15696 -1180.73129 0.00000 -146.74488 0.00000 DYNA PRESS> 0.00000 -181.07638 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 -998.75989 243.83881 -1242.59869 295.31954 DYNA PROP> 21.52898 -996.39217 250.64869 2.36772 272.60522 DYNA INTERN> 90.69276 102.36831 0.00000 40.90775 34.45289 DYNA EXTERN> -184.15149 -1181.47788 0.00000 -145.39102 0.00000 DYNA PRESS> 0.00000 -181.73681 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 -998.63905 248.59849 -1247.23754 301.08412 DYNA PROP> 21.33573 -996.30285 255.68865 2.33620 378.03314 DYNA INTERN> 79.22027 110.92012 0.00000 35.58929 32.06179 DYNA EXTERN> -171.73544 -1186.73053 0.00000 -146.56303 0.00000 DYNA PRESS> 0.00000 -252.02210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.63905 248.59849 -1247.23754 301.08412 DYNA PROP> 21.33573 -993.80651 255.68865 4.83254 378.03314 DYNA INTERN> 79.22027 110.92012 0.00000 35.58929 32.06179 DYNA EXTERN> -171.73544 -1186.73053 0.00000 -146.56303 0.00000 DYNA PRESS> 0.00000 -252.02210 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 -998.81142 251.24408 -1250.05550 304.28825 DYNA PROP> 21.11819 -996.31376 258.12865 2.49766 407.31897 DYNA INTERN> 90.00726 103.28496 0.00000 38.72610 30.33297 DYNA EXTERN> -182.68837 -1178.89925 0.00000 -150.81917 0.00000 DYNA PRESS> 0.00000 -271.54598 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 -998.84484 246.12930 -1244.97415 298.09362 DYNA PROP> 20.81446 -996.24275 253.00620 2.60209 178.24611 DYNA INTERN> 76.93161 104.81411 0.00000 35.59373 41.06977 DYNA EXTERN> -171.20634 -1184.88202 0.00000 -147.29501 0.00000 DYNA PRESS> 0.00000 -118.83074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84484 246.12930 -1244.97415 298.09362 DYNA PROP> 20.81446 -997.59247 253.00620 1.25237 178.24611 DYNA INTERN> 76.93161 104.81411 0.00000 35.59373 41.06977 DYNA EXTERN> -171.20634 -1184.88202 0.00000 -147.29501 0.00000 DYNA PRESS> 0.00000 -118.83074 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 -998.67152 247.25455 -1245.92607 299.45644 DYNA PROP> 21.18286 -996.15928 254.02832 2.51224 372.94188 DYNA INTERN> 80.65996 113.28066 0.00000 42.27398 31.60582 DYNA EXTERN> -183.17639 -1182.05160 0.00000 -148.51850 0.00000 DYNA PRESS> 0.00000 -248.62792 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 -998.57527 250.33614 -1248.91141 303.18863 DYNA PROP> 21.84700 -996.12520 257.25208 2.45007 265.37632 DYNA INTERN> 84.59891 104.95546 0.00000 30.50550 35.71562 DYNA EXTERN> -179.68390 -1175.97781 0.00000 -149.02519 0.00000 DYNA PRESS> 0.00000 -176.91755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.63414 244.18418 -1242.81832 295.73783 AVER PROP> 21.30489 -996.29118 251.21019 2.34296 241.59915 AVER INTERN> 81.24852 108.51409 0.00000 39.32943 36.24936 AVER EXTERN> -177.77153 -1182.95447 0.00000 -147.43372 0.00000 AVER PRESS> 0.00000 -161.06610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 744.00000 0.35755 8.14156 8.38056 9.86046 FLUC PROP> 0.61036 0.07640 7.91402 0.38267 269.45541 FLUC INTERN> 6.34131 6.96897 0.00000 5.33523 4.43236 FLUC EXTERN> 7.20577 6.24884 0.00000 1.84896 0.00000 FLUC PRESS> 0.00000 179.63694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.53487309E-05 9.53487309E-05 E AT STEP 0 : -996.33890 -996.33890 CORR. COEFFICIENT : 0.36025355 0.36025355 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.57527 250.33614 -1248.91141 303.18863 DYNA PROP> 21.84700 -995.04727 257.25208 3.52800 265.37632 DYNA INTERN> 84.59891 104.95546 0.00000 30.50550 35.71562 DYNA EXTERN> -179.68390 -1175.97781 0.00000 -149.02519 0.00000 DYNA PRESS> 0.00000 -176.91755 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 -998.34380 242.24753 -1240.59133 293.39231 DYNA PROP> 22.19291 -996.16775 249.63049 2.17605 446.55740 DYNA INTERN> 88.48820 91.06612 0.00000 49.16278 38.84249 DYNA EXTERN> -181.02975 -1178.96923 0.00000 -148.15196 0.00000 DYNA PRESS> 0.00000 -297.70493 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 -998.98279 260.74669 -1259.72948 315.79712 DYNA PROP> 20.62463 -996.09072 267.34623 2.89207 -60.19070 DYNA INTERN> 71.30449 120.05882 0.00000 38.31024 40.84321 DYNA EXTERN> -197.02435 -1187.46402 0.00000 -145.75787 0.00000 DYNA PRESS> 0.00000 40.12713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.98279 260.74669 -1259.72948 315.79712 DYNA PROP> 20.62463 -997.92899 267.34623 1.05380 -60.19070 DYNA INTERN> 71.30449 120.05882 0.00000 38.31024 40.84321 DYNA EXTERN> -197.02435 -1187.46402 0.00000 -145.75787 0.00000 DYNA PRESS> 0.00000 40.12713 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 -998.62559 241.00251 -1239.62810 291.88443 DYNA PROP> 20.81962 -996.10675 247.98010 2.51884 -188.86659 DYNA INTERN> 79.31177 105.25022 0.00000 44.33434 38.95849 DYNA EXTERN> -171.55632 -1191.57455 0.00000 -144.35204 0.00000 DYNA PRESS> 0.00000 125.91106 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 -998.33420 236.48924 -1234.82343 286.41829 DYNA PROP> 21.46690 -996.16109 243.90617 2.17310 489.36843 DYNA INTERN> 86.33002 129.33001 0.00000 43.38067 34.34299 DYNA EXTERN> -185.66233 -1195.83372 0.00000 -146.71107 0.00000 DYNA PRESS> 0.00000 -326.24562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33420 236.48924 -1234.82343 286.41829 DYNA PROP> 21.46690 -997.45552 243.90617 0.87868 489.36843 DYNA INTERN> 86.33002 129.33001 0.00000 43.38067 34.34299 DYNA EXTERN> -185.66233 -1195.83372 0.00000 -146.71107 0.00000 DYNA PRESS> 0.00000 -326.24562 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 -999.04575 246.81829 -1245.86404 298.92807 DYNA PROP> 20.32907 -996.20626 253.68504 2.83948 142.53194 DYNA INTERN> 70.28461 118.74023 0.00000 33.00489 47.79324 DYNA EXTERN> -182.97725 -1185.24744 0.00000 -147.46232 0.00000 DYNA PRESS> 0.00000 -95.02129 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 -998.97813 246.31763 -1245.29575 298.32171 DYNA PROP> 21.11304 -996.28356 253.01810 2.69457 485.10447 DYNA INTERN> 86.13870 116.20402 0.00000 38.18081 27.98688 DYNA EXTERN> -174.79951 -1194.65592 0.00000 -144.35073 0.00000 DYNA PRESS> 0.00000 -323.40298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.97813 246.31763 -1245.29575 298.32171 DYNA PROP> 21.11304 -998.91853 253.01810 0.05959 485.10447 DYNA INTERN> 86.13870 116.20402 0.00000 38.18081 27.98688 DYNA EXTERN> -174.79951 -1194.65592 0.00000 -144.35073 0.00000 DYNA PRESS> 0.00000 -323.40298 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 -998.62265 250.30932 -1248.93197 303.15614 DYNA PROP> 21.51255 -996.30421 257.43369 2.31844 589.69456 DYNA INTERN> 83.16586 115.97159 0.00000 38.48379 30.86053 DYNA EXTERN> -192.23015 -1176.94766 0.00000 -148.23592 0.00000 DYNA PRESS> 0.00000 -393.12970 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 -998.80170 240.27466 -1239.07636 291.00292 DYNA PROP> 21.17191 -996.16429 247.27639 2.63741 454.69255 DYNA INTERN> 80.54427 112.15506 0.00000 43.02950 38.78401 DYNA EXTERN> -191.39958 -1173.61619 0.00000 -148.57344 0.00000 DYNA PRESS> 0.00000 -303.12837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80170 240.27466 -1239.07636 291.00292 DYNA PROP> 21.17191 -994.44502 247.27639 4.35668 454.69255 DYNA INTERN> 80.54427 112.15506 0.00000 43.02950 38.78401 DYNA EXTERN> -191.39958 -1173.61619 0.00000 -148.57344 0.00000 DYNA PRESS> 0.00000 -303.12837 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 -998.78588 246.69349 -1245.47937 298.77692 DYNA PROP> 21.18977 -996.12769 253.54415 2.65819 356.11096 DYNA INTERN> 80.78898 109.34607 0.00000 42.16852 34.35192 DYNA EXTERN> -182.29462 -1183.57691 0.00000 -146.26334 0.00000 DYNA PRESS> 0.00000 -237.40731 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 -998.69369 246.60237 -1245.29606 298.66656 DYNA PROP> 21.24042 -996.18202 253.62274 2.51167 216.28810 DYNA INTERN> 84.29025 97.54169 0.00000 50.26627 40.02971 DYNA EXTERN> -181.02911 -1189.98202 0.00000 -146.41286 0.00000 DYNA PRESS> 0.00000 -144.19207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.57297 244.60476 -1243.17773 296.24720 AVER PROP> 21.50579 -996.19246 251.74768 2.38051 253.23104 AVER INTERN> 83.58166 110.77467 0.00000 40.07826 35.78819 AVER EXTERN> -180.04355 -1186.56058 0.00000 -146.79639 0.00000 AVER PRESS> 0.00000 -168.82069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 746.00000 0.34946 8.38950 8.61326 10.16074 FLUC PROP> 0.59201 0.07137 8.17270 0.37399 289.88653 FLUC INTERN> 6.29587 7.60163 0.00000 4.95359 4.31569 FLUC EXTERN> 7.41819 7.02669 0.00000 1.48257 0.00000 FLUC PRESS> 0.00000 193.25769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.05184450E-05 -7.05184450E-05 E AT STEP 0 : -996.15717 -996.15717 CORR. COEFFICIENT : -0.28521590 -0.28521590 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69369 246.60237 -1245.29606 298.66656 DYNA PROP> 21.24042 -996.54027 253.62274 2.15343 216.28810 DYNA INTERN> 84.29025 97.54169 0.00000 50.26627 40.02971 DYNA EXTERN> -181.02911 -1189.98202 0.00000 -146.41286 0.00000 DYNA PRESS> 0.00000 -144.19207 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 -999.21221 256.12416 -1255.33637 310.19865 DYNA PROP> 20.80364 -996.19803 262.67702 3.01419 213.38261 DYNA INTERN> 79.93751 100.99780 0.00000 40.21009 36.10821 DYNA EXTERN> -177.59419 -1188.27133 0.00000 -146.72447 0.00000 DYNA PRESS> 0.00000 -142.25507 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 -999.44076 254.37019 -1253.81095 308.07438 DYNA PROP> 20.14745 -996.27198 260.82063 3.16878 471.56113 DYNA INTERN> 77.94790 113.42602 0.00000 40.58801 30.20360 DYNA EXTERN> -182.98528 -1182.54265 0.00000 -150.44854 0.00000 DYNA PRESS> 0.00000 -314.37409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44076 254.37019 -1253.81095 308.07438 DYNA PROP> 20.14745 -997.11760 260.82063 2.32315 471.56113 DYNA INTERN> 77.94790 113.42602 0.00000 40.58801 30.20360 DYNA EXTERN> -182.98528 -1182.54265 0.00000 -150.44854 0.00000 DYNA PRESS> 0.00000 -314.37409 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 -998.46686 228.53255 -1226.99941 276.78173 DYNA PROP> 21.88199 -996.26992 235.87886 2.19694 -171.72959 DYNA INTERN> 83.88606 127.53601 0.00000 42.17529 33.02791 DYNA EXTERN> -174.79652 -1189.77115 0.00000 -149.05703 0.00000 DYNA PRESS> 0.00000 114.48639 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 -997.63699 230.73499 -1228.37199 279.44917 DYNA PROP> 22.43231 -996.33330 238.80246 1.30370 710.04847 DYNA INTERN> 80.28665 127.31049 0.00000 39.19078 41.47774 DYNA EXTERN> -179.00784 -1189.66008 0.00000 -147.96972 0.00000 DYNA PRESS> 0.00000 -473.36565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63699 230.73499 -1228.37199 279.44917 DYNA PROP> 22.43231 -996.08996 238.80246 1.54703 710.04847 DYNA INTERN> 80.28665 127.31049 0.00000 39.19078 41.47774 DYNA EXTERN> -179.00784 -1189.66008 0.00000 -147.96972 0.00000 DYNA PRESS> 0.00000 -473.36565 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 -998.50388 246.65412 -1245.15800 298.72924 DYNA PROP> 21.60289 -996.15735 253.53601 2.34653 -73.82068 DYNA INTERN> 83.24331 109.79613 0.00000 34.95208 36.68101 DYNA EXTERN> -178.04172 -1187.85430 0.00000 -143.93450 0.00000 DYNA PRESS> 0.00000 49.21379 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 -998.24474 236.22981 -1234.47456 286.10409 DYNA PROP> 21.63548 -996.26351 243.43849 1.98123 481.76440 DYNA INTERN> 87.81745 99.11232 0.00000 42.29277 37.74927 DYNA EXTERN> -165.65448 -1186.95116 0.00000 -148.84073 0.00000 DYNA PRESS> 0.00000 -321.17626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24474 236.22981 -1234.47456 286.10409 DYNA PROP> 21.63548 -996.36562 243.43849 1.87913 481.76440 DYNA INTERN> 87.81745 99.11232 0.00000 42.29277 37.74927 DYNA EXTERN> -165.65448 -1186.95116 0.00000 -148.84073 0.00000 DYNA PRESS> 0.00000 -321.17626 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 -998.64438 242.22435 -1240.86873 293.36423 DYNA PROP> 20.97487 -996.20219 249.09410 2.44220 -60.45661 DYNA INTERN> 75.76514 108.39270 0.00000 35.88049 40.51320 DYNA EXTERN> -182.63560 -1172.96057 0.00000 -145.82410 0.00000 DYNA PRESS> 0.00000 40.30441 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 -998.17560 239.42370 -1237.59930 289.97229 DYNA PROP> 21.86789 -996.22118 246.66627 1.95442 162.05954 DYNA INTERN> 86.33381 114.16514 0.00000 42.69930 31.99070 DYNA EXTERN> -174.18399 -1191.58984 0.00000 -147.01442 0.00000 DYNA PRESS> 0.00000 -108.03970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.17560 239.42370 -1237.59930 289.97229 DYNA PROP> 21.86789 -997.13037 246.66627 1.04523 162.05954 DYNA INTERN> 86.33381 114.16514 0.00000 42.69930 31.99070 DYNA EXTERN> -174.18399 -1191.58984 0.00000 -147.01442 0.00000 DYNA PRESS> 0.00000 -108.03970 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 -998.32025 233.35287 -1231.67312 282.61976 DYNA PROP> 21.46688 -996.16223 240.56857 2.15801 788.77673 DYNA INTERN> 88.15831 113.04628 0.00000 38.86290 42.06825 DYNA EXTERN> -177.50613 -1188.24293 0.00000 -148.05980 0.00000 DYNA PRESS> 0.00000 -525.85115 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 -998.21245 249.22552 -1247.43797 301.84353 DYNA PROP> 22.22031 -996.33756 256.64037 1.87489 642.21273 DYNA INTERN> 87.48745 100.96440 0.00000 39.89032 38.18013 DYNA EXTERN> -182.32265 -1182.20438 0.00000 -149.43324 0.00000 DYNA PRESS> 0.00000 -428.14182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.57293 244.25410 -1242.82703 295.82251 AVER PROP> 21.39333 -996.22577 251.29701 2.34716 246.05980 AVER INTERN> 82.31246 110.91879 0.00000 38.84733 36.42665 AVER EXTERN> -179.23756 -1184.68110 0.00000 -147.41359 0.00000 AVER PRESS> 0.00000 -164.03987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 748.00000 0.37731 8.55444 8.78687 10.36050 FLUC PROP> 0.64861 0.06204 8.32398 0.40668 283.56509 FLUC INTERN> 6.06234 8.00813 0.00000 4.66848 4.06900 FLUC EXTERN> 7.91216 7.36673 0.00000 1.64121 0.00000 FLUC PRESS> 0.00000 189.04339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.88222888E-05 4.88222888E-05 E AT STEP 0 : -996.25020 -996.25020 CORR. COEFFICIENT : 0.22716046 0.22716046 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21245 249.22552 -1247.43797 301.84353 DYNA PROP> 22.22031 -996.48740 256.64037 1.72505 642.21273 DYNA INTERN> 87.48745 100.96440 0.00000 39.89032 38.18013 DYNA EXTERN> -182.32265 -1182.20438 0.00000 -149.43324 0.00000 DYNA PRESS> 0.00000 -428.14182 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 -998.19490 249.20351 -1247.39841 301.81688 DYNA PROP> 21.72858 -996.20726 256.50350 1.98763 -101.60316 DYNA INTERN> 77.26258 110.26900 0.00000 35.28660 39.52627 DYNA EXTERN> -183.97613 -1179.58794 0.00000 -146.17879 0.00000 DYNA PRESS> 0.00000 67.73544 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 -998.44756 244.89786 -1243.34542 296.60219 DYNA PROP> 21.31902 -996.07365 251.92932 2.37392 -65.36751 DYNA INTERN> 80.10750 108.18443 0.00000 29.29833 38.30035 DYNA EXTERN> -170.51555 -1183.86342 0.00000 -144.85707 0.00000 DYNA PRESS> 0.00000 43.57834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44756 244.89786 -1243.34542 296.60219 DYNA PROP> 21.31902 -999.42975 251.92932 -0.98219 -65.36751 DYNA INTERN> 80.10750 108.18443 0.00000 29.29833 38.30035 DYNA EXTERN> -170.51555 -1183.86342 0.00000 -144.85707 0.00000 DYNA PRESS> 0.00000 43.57834 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 -998.69021 245.41844 -1244.10865 297.23267 DYNA PROP> 20.78869 -996.17779 252.35414 2.51241 -264.99606 DYNA INTERN> 74.27001 112.63563 0.00000 45.01144 33.79301 DYNA EXTERN> -177.63086 -1185.84305 0.00000 -146.34483 0.00000 DYNA PRESS> 0.00000 176.66404 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 -998.54007 242.28095 -1240.82102 293.43277 DYNA PROP> 21.08904 -996.17959 249.26848 2.36049 396.79156 DYNA INTERN> 82.81698 108.65506 0.00000 43.83561 43.79876 DYNA EXTERN> -184.85063 -1187.65974 0.00000 -147.41705 0.00000 DYNA PRESS> 0.00000 -264.52771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54007 242.28095 -1240.82102 293.43277 DYNA PROP> 21.08904 -997.81031 249.26848 0.72976 396.79156 DYNA INTERN> 82.81698 108.65506 0.00000 43.83561 43.79876 DYNA EXTERN> -184.85063 -1187.65974 0.00000 -147.41705 0.00000 DYNA PRESS> 0.00000 -264.52771 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 -998.18344 249.77676 -1247.96019 302.51115 DYNA PROP> 22.25239 -996.22984 257.12019 1.95360 -90.76169 DYNA INTERN> 83.39560 102.61543 0.00000 36.84436 43.48869 DYNA EXTERN> -176.57799 -1192.78267 0.00000 -144.94362 0.00000 DYNA PRESS> 0.00000 60.50780 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 -998.66784 244.32476 -1242.99260 295.90809 DYNA PROP> 20.89649 -996.09882 251.33647 2.56902 322.23174 DYNA INTERN> 79.59700 111.35599 0.00000 41.22719 42.53402 DYNA EXTERN> -187.17532 -1186.84586 0.00000 -143.68563 0.00000 DYNA PRESS> 0.00000 -214.82116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66784 244.32476 -1242.99260 295.90809 DYNA PROP> 20.89649 -994.71568 251.33647 3.95217 322.23174 DYNA INTERN> 79.59700 111.35599 0.00000 41.22719 42.53402 DYNA EXTERN> -187.17532 -1186.84586 0.00000 -143.68563 0.00000 DYNA PRESS> 0.00000 -214.82116 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 -998.91246 257.92906 -1256.84152 312.38461 DYNA PROP> 21.11415 -996.04727 264.63526 2.86519 -72.68307 DYNA INTERN> 84.21153 102.82058 0.00000 38.17488 35.62974 DYNA EXTERN> -182.30076 -1194.58196 0.00000 -140.79554 0.00000 DYNA PRESS> 0.00000 48.45538 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 -998.61306 243.75812 -1242.37118 295.22182 DYNA PROP> 21.91410 -996.09542 250.96113 2.51764 722.03988 DYNA INTERN> 90.62682 108.55604 0.00000 39.47298 30.73221 DYNA EXTERN> -172.33417 -1196.99112 0.00000 -142.43395 0.00000 DYNA PRESS> 0.00000 -481.35992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61306 243.75812 -1242.37118 295.22182 DYNA PROP> 21.91410 -995.55715 250.96113 3.05591 722.03988 DYNA INTERN> 90.62682 108.55604 0.00000 39.47298 30.73221 DYNA EXTERN> -172.33417 -1196.99112 0.00000 -142.43395 0.00000 DYNA PRESS> 0.00000 -481.35992 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 -998.30142 247.58298 -1245.88440 299.85421 DYNA PROP> 21.18830 -996.07228 254.72134 2.22914 436.32577 DYNA INTERN> 87.56337 106.69941 0.00000 40.36329 31.69979 DYNA EXTERN> -177.03436 -1192.23126 0.00000 -142.94464 0.00000 DYNA PRESS> 0.00000 -290.88385 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 -998.47118 240.60871 -1239.07989 291.40748 DYNA PROP> 21.36552 -996.09157 247.61029 2.37961 51.03754 DYNA INTERN> 78.08499 118.76819 0.00000 37.55361 35.00820 DYNA EXTERN> -179.56764 -1182.25455 0.00000 -146.67268 0.00000 DYNA PRESS> 0.00000 -34.02503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.48173 246.04283 -1244.52455 297.98889 AVER PROP> 21.34450 -996.12468 253.11317 2.35704 242.79023 AVER INTERN> 82.25574 111.26867 0.00000 39.48527 35.82648 AVER EXTERN> -180.68501 -1187.68469 0.00000 -144.99101 0.00000 AVER PRESS> 0.00000 -161.86015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 750.00000 0.34730 8.16565 8.39526 9.88963 FLUC PROP> 0.58603 0.06913 7.95653 0.37342 272.11175 FLUC INTERN> 6.00856 6.67252 0.00000 4.92731 4.11126 FLUC EXTERN> 7.65050 5.99257 0.00000 2.08154 0.00000 FLUC PRESS> 0.00000 181.40783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42137286E-04 1.42137286E-04 E AT STEP 0 : -996.19582 -996.19582 CORR. COEFFICIENT : 0.59353911 0.59353911 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47118 240.60871 -1239.07989 291.40748 DYNA PROP> 21.36552 -996.76814 247.61029 1.70304 51.03754 DYNA INTERN> 78.08499 118.76819 0.00000 37.55361 35.00820 DYNA EXTERN> -179.56764 -1182.25455 0.00000 -146.67268 0.00000 DYNA PRESS> 0.00000 -34.02503 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 -998.44373 256.84752 -1255.29124 311.07473 DYNA PROP> 21.88558 -996.17997 264.07460 2.26375 213.08181 DYNA INTERN> 91.89113 100.89250 0.00000 35.53870 27.34893 DYNA EXTERN> -183.68879 -1179.26595 0.00000 -148.00776 0.00000 DYNA PRESS> 0.00000 -142.05454 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 -998.94572 245.88357 -1244.82929 297.79601 DYNA PROP> 21.29433 -996.19377 252.91783 2.75195 598.74206 DYNA INTERN> 85.94113 101.79516 0.00000 44.13220 38.89123 DYNA EXTERN> -175.62197 -1192.34999 0.00000 -147.61705 0.00000 DYNA PRESS> 0.00000 -399.16137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.94572 245.88357 -1244.82929 297.79601 DYNA PROP> 21.29433 -996.15868 252.91783 2.78704 598.74206 DYNA INTERN> 85.94113 101.79516 0.00000 44.13220 38.89123 DYNA EXTERN> -175.62197 -1192.34999 0.00000 -147.61705 0.00000 DYNA PRESS> 0.00000 -399.16137 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 -997.88624 237.69807 -1235.58431 287.88233 DYNA PROP> 22.52435 -996.18530 245.55860 1.70095 196.43223 DYNA INTERN> 87.00240 118.00802 0.00000 35.77255 32.66149 DYNA EXTERN> -183.03793 -1183.56109 0.00000 -142.42975 0.00000 DYNA PRESS> 0.00000 -130.95482 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 -998.59259 229.38030 -1227.97289 277.80846 DYNA PROP> 21.29270 -996.16586 236.57403 2.42673 151.35385 DYNA INTERN> 87.11580 124.94505 0.00000 33.84438 27.84505 DYNA EXTERN> -178.88693 -1175.81924 0.00000 -147.01699 0.00000 DYNA PRESS> 0.00000 -100.90256 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> 375400 750.80000 -998.59259 229.38030 -1227.97289 277.80846 DYNA PROP> 21.29270 -994.63342 236.57403 3.95917 151.35385 DYNA INTERN> 87.11580 124.94505 0.00000 33.84438 27.84505 DYNA EXTERN> -178.88693 -1175.81924 0.00000 -147.01699 0.00000 DYNA PRESS> 0.00000 -100.90256 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 -998.19429 236.79609 -1234.99038 286.78992 DYNA PROP> 21.97402 -996.22488 244.44209 1.96942 534.91462 DYNA INTERN> 90.10899 117.97072 0.00000 36.73589 28.80427 DYNA EXTERN> -174.29897 -1184.17033 0.00000 -150.14095 0.00000 DYNA PRESS> 0.00000 -356.60975 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 -998.19762 234.67759 -1232.87521 284.22416 DYNA PROP> 21.76118 -996.20330 241.95056 1.99432 362.89764 DYNA INTERN> 86.14199 113.81316 0.00000 40.01639 32.74456 DYNA EXTERN> -173.72547 -1181.30119 0.00000 -150.56464 0.00000 DYNA PRESS> 0.00000 -241.93176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19762 234.67759 -1232.87521 284.22416 DYNA PROP> 21.76118 -995.47559 241.95056 2.72203 362.89764 DYNA INTERN> 86.14199 113.81316 0.00000 40.01639 32.74456 DYNA EXTERN> -173.72547 -1181.30119 0.00000 -150.56464 0.00000 DYNA PRESS> 0.00000 -241.93176 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 -998.52160 259.19969 -1257.72129 313.92351 DYNA PROP> 21.64970 -996.10749 266.24431 2.41411 336.61863 DYNA INTERN> 83.03398 103.13130 0.00000 42.35077 32.82623 DYNA EXTERN> -175.89826 -1192.18695 0.00000 -150.97836 0.00000 DYNA PRESS> 0.00000 -224.41242 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 -998.72148 251.62115 -1250.34263 304.74494 DYNA PROP> 20.50885 -996.11571 258.37243 2.60577 447.06545 DYNA INTERN> 78.94714 110.45704 0.00000 42.97440 37.31881 DYNA EXTERN> -182.83536 -1187.63473 0.00000 -149.56993 0.00000 DYNA PRESS> 0.00000 -298.04363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99331 OLD TEMPERATURE - 304.7449 NEW TEMPERATURE - 300.6786 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9678369 VELOCITY : -3.92186058E-14 -4.61548216E-14 -2.27095713E-02 ANGULAR MOMENTUM : 87.695920 -139.67580 -6.39393821E-10 KINETIC ENERGY : 0.90694444 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.08137 247.26126 -1250.34263 299.46456 DYNA PROP> 20.50885 -1000.82985 254.01189 2.25152 446.71359 DYNA INTERN> 78.94714 110.45704 0.00000 42.97440 37.31881 DYNA EXTERN> -182.83536 -1187.63473 0.00000 -149.56993 0.00000 DYNA PRESS> 0.00000 -297.80906 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 -1003.13653 249.83954 -1252.97607 302.58719 DYNA PROP> 21.00746 -1000.45677 256.50115 2.67976 205.54450 DYNA INTERN> 80.03225 117.28105 0.00000 38.39546 30.82638 DYNA EXTERN> -184.18371 -1187.45273 0.00000 -147.87477 0.00000 DYNA PRESS> 0.00000 -137.02967 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 -1002.98961 248.57196 -1251.56156 301.05198 DYNA PROP> 21.36205 -1000.58057 255.42851 2.40904 -30.79480 DYNA INTERN> 88.03858 97.25018 0.00000 35.25836 34.38281 DYNA EXTERN> -173.55697 -1185.90093 0.00000 -147.03358 0.00000 DYNA PRESS> 0.00000 20.52987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.40735 245.61956 -1245.02692 297.47626 AVER PROP> 21.37731 -997.03945 252.72315 2.36790 262.99542 AVER INTERN> 81.75136 112.06773 0.00000 39.47227 34.40533 AVER EXTERN> -177.60419 -1186.96971 0.00000 -148.14970 0.00000 AVER PRESS> 0.00000 -175.33028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 752.00000 1.75499 8.74845 9.06179 10.59548 FLUC PROP> 0.62255 1.74660 8.54358 0.39316 261.21775 FLUC INTERN> 6.07869 7.41503 0.00000 3.91153 4.32008 FLUC EXTERN> 6.32710 5.67237 0.00000 2.25560 0.00000 FLUC PRESS> 0.00000 174.14517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.16180857E-03 -4.16180857E-03 E AT STEP 0 : -994.95647 -994.95647 CORR. COEFFICIENT : -0.68785468 -0.68785468 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.98961 248.57196 -1251.56156 301.05198 DYNA PROP> 21.36205 -1001.54077 255.42851 1.44884 -30.79480 DYNA INTERN> 88.03858 97.25018 0.00000 35.25836 34.38281 DYNA EXTERN> -173.55697 -1185.90093 0.00000 -147.03358 0.00000 DYNA PRESS> 0.00000 20.52987 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 -1002.82382 234.73691 -1237.56074 284.29600 DYNA PROP> 21.44955 -1000.54011 241.55056 2.28371 184.48387 DYNA INTERN> 84.55279 118.99497 0.00000 40.06382 37.26663 DYNA EXTERN> -191.44353 -1178.02034 0.00000 -148.97508 0.00000 DYNA PRESS> 0.00000 -122.98925 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 -1003.37853 262.08569 -1265.46422 317.41882 DYNA PROP> 20.28069 -1000.55234 268.61418 2.82618 268.70639 DYNA INTERN> 74.20358 107.49507 0.00000 36.43581 32.52260 DYNA EXTERN> -186.53861 -1179.27007 0.00000 -150.31259 0.00000 DYNA PRESS> 0.00000 -179.13759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.37853 262.08569 -1265.46422 317.41882 DYNA PROP> 20.28069 -998.75661 268.61418 4.62192 268.70639 DYNA INTERN> 74.20358 107.49507 0.00000 36.43581 32.52260 DYNA EXTERN> -186.53861 -1179.27007 0.00000 -150.31259 0.00000 DYNA PRESS> 0.00000 -179.13759 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 -1002.71331 239.70249 -1242.41580 290.30994 DYNA PROP> 21.31030 -1000.63518 246.99646 2.07813 216.24548 DYNA INTERN> 69.37213 118.94110 0.00000 41.23712 41.57206 DYNA EXTERN> -184.84296 -1177.58216 0.00000 -151.11308 0.00000 DYNA PRESS> 0.00000 -144.16365 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 -1002.95551 228.34337 -1231.29889 276.55262 DYNA PROP> 21.21979 -1000.48897 235.32568 2.46655 211.47064 DYNA INTERN> 89.71329 123.76527 0.00000 40.39551 32.51820 DYNA EXTERN> -182.30699 -1183.36756 0.00000 -152.01660 0.00000 DYNA PRESS> 0.00000 -140.98043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.95551 228.34337 -1231.29889 276.55262 DYNA PROP> 21.21979 -996.99348 235.32568 5.96204 211.47064 DYNA INTERN> 89.71329 123.76527 0.00000 40.39551 32.51820 DYNA EXTERN> -182.30699 -1183.36756 0.00000 -152.01660 0.00000 DYNA PRESS> 0.00000 -140.98043 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 -1002.96408 242.02134 -1244.98543 293.11837 DYNA PROP> 21.94292 -1000.45962 249.13134 2.50447 395.11802 DYNA INTERN> 78.31677 112.22630 0.00000 35.46694 35.52037 DYNA EXTERN> -169.38735 -1191.89866 0.00000 -145.22980 0.00000 DYNA PRESS> 0.00000 -263.41201 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 -1003.01429 260.77103 -1263.78533 315.82660 DYNA PROP> 21.28219 -1000.37340 267.71392 2.64090 518.78514 DYNA INTERN> 85.02051 90.92822 0.00000 30.30055 31.19938 DYNA EXTERN> -178.75610 -1178.34584 0.00000 -144.13205 0.00000 DYNA PRESS> 0.00000 -345.85676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.01429 260.77103 -1263.78533 315.82660 DYNA PROP> 21.28219 -1001.55138 267.71392 1.46292 518.78514 DYNA INTERN> 85.02051 90.92822 0.00000 30.30055 31.19938 DYNA EXTERN> -178.75610 -1178.34584 0.00000 -144.13205 0.00000 DYNA PRESS> 0.00000 -345.85676 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 -1002.08806 222.81292 -1224.90098 269.85454 DYNA PROP> 22.63973 -1000.44753 230.72444 1.64053 103.18670 DYNA INTERN> 86.38588 129.90780 0.00000 30.43191 38.82111 DYNA EXTERN> -182.37191 -1186.91905 0.00000 -141.15671 0.00000 DYNA PRESS> 0.00000 -68.79113 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 -1003.18457 252.33764 -1255.52221 305.61270 DYNA PROP> 21.24051 -1000.39104 259.32730 2.79353 107.20323 DYNA INTERN> 82.78708 113.56949 0.00000 39.03990 33.71358 DYNA EXTERN> -189.57039 -1190.53329 0.00000 -144.52858 0.00000 DYNA PRESS> 0.00000 -71.46882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.18457 252.33764 -1255.52221 305.61270 DYNA PROP> 21.24051 -999.58549 259.32730 3.59908 107.20323 DYNA INTERN> 82.78708 113.56949 0.00000 39.03990 33.71358 DYNA EXTERN> -189.57039 -1190.53329 0.00000 -144.52858 0.00000 DYNA PRESS> 0.00000 -71.46882 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 -1002.86208 245.05212 -1247.91420 296.78902 DYNA PROP> 22.04725 -1000.62521 252.38381 2.23687 63.50347 DYNA INTERN> 80.09564 111.34615 0.00000 28.52641 36.51505 DYNA EXTERN> -178.50939 -1176.08849 0.00000 -149.79957 0.00000 DYNA PRESS> 0.00000 -42.33565 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 -1002.99284 240.08452 -1243.07736 290.77263 DYNA PROP> 21.06653 -1000.52080 247.25305 2.47204 -310.63019 DYNA INTERN> 78.21983 117.49622 0.00000 33.46861 45.27363 DYNA EXTERN> -190.77446 -1175.98172 0.00000 -150.77947 0.00000 DYNA PRESS> 0.00000 207.08679 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 754.00000 -1002.88880 244.13599 -1247.02479 295.67947 AVER PROP> 21.42825 -1000.52506 251.22538 2.36373 248.74293 AVER INTERN> 81.81374 112.50092 0.00000 37.18213 37.08820 AVER EXTERN> -181.57671 -1186.28338 0.00000 -147.74969 0.00000 AVER PRESS> 0.00000 -165.82862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 754.00000 0.38515 8.44464 8.70028 10.22753 FLUC PROP> 0.66956 0.10509 8.19108 0.41060 261.32301 FLUC INTERN> 6.76293 7.09604 0.00000 4.88613 4.21362 FLUC EXTERN> 6.07604 6.65169 0.00000 3.41011 0.00000 FLUC PRESS> 0.00000 174.21534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64792633E-04 1.64792633E-04 E AT STEP 0 : -1000.6075 -1000.6075 CORR. COEFFICIENT : 0.45268157 0.45268157 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.99284 240.08452 -1243.07736 290.77263 DYNA PROP> 21.06653 -999.31678 247.25305 3.67606 -310.63019 DYNA INTERN> 78.21983 117.49622 0.00000 33.46861 45.27363 DYNA EXTERN> -190.77446 -1175.98172 0.00000 -150.77947 0.00000 DYNA PRESS> 0.00000 207.08679 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 -1003.35317 258.42009 -1261.77326 312.97931 DYNA PROP> 21.31838 -1000.52056 265.33078 2.83261 281.31372 DYNA INTERN> 85.19386 105.38600 0.00000 33.93223 35.71742 DYNA EXTERN> -182.47578 -1191.80139 0.00000 -147.72559 0.00000 DYNA PRESS> 0.00000 -187.54248 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 -1002.93050 248.49941 -1251.42990 300.96411 DYNA PROP> 21.49184 -1000.52484 255.94664 2.40565 439.47335 DYNA INTERN> 77.33737 110.76081 0.00000 37.66714 37.13132 DYNA EXTERN> -171.74240 -1196.16689 0.00000 -146.41725 0.00000 DYNA PRESS> 0.00000 -292.98223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.93050 248.49941 -1251.42990 300.96411 DYNA PROP> 21.49184 -1001.41555 255.94664 1.51494 439.47335 DYNA INTERN> 77.33737 110.76081 0.00000 37.66714 37.13132 DYNA EXTERN> -171.74240 -1196.16689 0.00000 -146.41725 0.00000 DYNA PRESS> 0.00000 -292.98223 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 -1003.21268 252.72537 -1255.93805 306.08229 DYNA PROP> 21.42926 -1000.46085 259.82588 2.75183 926.86119 DYNA INTERN> 91.67911 103.13848 0.00000 32.87191 33.23766 DYNA EXTERN> -178.28039 -1189.56354 0.00000 -149.02128 0.00000 DYNA PRESS> 0.00000 -617.90746 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 -1002.41866 235.64966 -1238.06832 285.40146 DYNA PROP> 22.44890 -1000.59305 243.68330 1.82561 615.94877 DYNA INTERN> 95.63239 102.98101 0.00000 34.26399 38.46856 DYNA EXTERN> -175.44571 -1179.78661 0.00000 -154.18196 0.00000 DYNA PRESS> 0.00000 -410.63251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41866 235.64966 -1238.06832 285.40146 DYNA PROP> 22.44890 -996.36050 243.68330 6.05816 615.94877 DYNA INTERN> 95.63239 102.98101 0.00000 34.26399 38.46856 DYNA EXTERN> -175.44571 -1179.78661 0.00000 -154.18196 0.00000 DYNA PRESS> 0.00000 -410.63251 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 -1003.09423 248.96350 -1252.05773 301.52619 DYNA PROP> 21.50615 -1000.56221 256.39910 2.53202 -131.72709 DYNA INTERN> 76.06566 119.45691 0.00000 36.31067 34.87501 DYNA EXTERN> -183.17232 -1181.85833 0.00000 -153.73535 0.00000 DYNA PRESS> 0.00000 87.81806 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 -1003.25801 253.44144 -1256.69945 306.94954 DYNA PROP> 21.25774 -1000.46022 260.75479 2.79779 339.47746 DYNA INTERN> 80.47175 113.17381 0.00000 38.72151 43.29929 DYNA EXTERN> -181.85842 -1202.17214 0.00000 -148.33526 0.00000 DYNA PRESS> 0.00000 -226.31831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.25801 253.44144 -1256.69945 306.94954 DYNA PROP> 21.25774 -998.99140 260.75479 4.26661 339.47746 DYNA INTERN> 80.47175 113.17381 0.00000 38.72151 43.29929 DYNA EXTERN> -181.85842 -1202.17214 0.00000 -148.33526 0.00000 DYNA PRESS> 0.00000 -226.31831 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 -1002.91564 248.06506 -1250.98070 300.43807 DYNA PROP> 21.91744 -1000.48976 255.69805 2.42588 82.45351 DYNA INTERN> 85.27582 108.08305 0.00000 34.46896 41.50947 DYNA EXTERN> -184.94490 -1188.38530 0.00000 -146.98780 0.00000 DYNA PRESS> 0.00000 -54.96901 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 -1002.79234 238.88868 -1241.68102 289.32431 DYNA PROP> 21.60101 -1000.52998 246.53406 2.26236 55.61051 DYNA INTERN> 78.98676 104.36487 0.00000 39.47492 33.71621 DYNA EXTERN> -170.60201 -1178.38282 0.00000 -149.23895 0.00000 DYNA PRESS> 0.00000 -37.07367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.79234 238.88868 -1241.68102 289.32431 DYNA PROP> 21.60101 -999.90355 246.53406 2.88879 55.61051 DYNA INTERN> 78.98676 104.36487 0.00000 39.47492 33.71621 DYNA EXTERN> -170.60201 -1178.38282 0.00000 -149.23895 0.00000 DYNA PRESS> 0.00000 -37.07367 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 -1003.86126 256.77000 -1260.63126 310.98084 DYNA PROP> 20.49996 -1000.40697 263.41420 3.45429 173.47231 DYNA INTERN> 70.92802 106.94395 0.00000 41.23914 30.61412 DYNA EXTERN> -178.85398 -1184.41677 0.00000 -147.08574 0.00000 DYNA PRESS> 0.00000 -115.64821 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 -1002.69045 246.78995 -1249.48040 298.89375 DYNA PROP> 22.48557 -1000.56537 254.68108 2.12508 863.17032 DYNA INTERN> 95.02528 106.27000 0.00000 41.11641 31.96680 DYNA EXTERN> -185.30027 -1186.76973 0.00000 -151.78889 0.00000 DYNA PRESS> 0.00000 -575.44688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.99758 244.02569 -1247.02327 295.54588 AVER PROP> 21.91779 -1000.51517 251.47625 2.48241 243.55017 AVER INTERN> 86.59110 108.85663 0.00000 36.53283 35.50233 AVER EXTERN> -177.89674 -1187.20143 0.00000 -149.40800 0.00000 AVER PRESS> 0.00000 -162.36678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 756.00000 0.38863 8.72596 8.97866 10.56824 FLUC PROP> 0.65162 0.06234 8.47291 0.42079 309.19480 FLUC INTERN> 6.53720 6.15245 0.00000 3.99804 4.61481 FLUC EXTERN> 6.70150 7.21626 0.00000 2.46762 0.00000 FLUC PRESS> 0.00000 206.12987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.12225635E-05 7.12225635E-05 E AT STEP 0 : -1000.5508 -1000.5508 CORR. COEFFICIENT : 0.32979097 0.32979097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.69045 246.78995 -1249.48040 298.89375 DYNA PROP> 22.48557 -1001.07074 254.68108 1.61971 863.17032 DYNA INTERN> 95.02528 106.27000 0.00000 41.11641 31.96680 DYNA EXTERN> -185.30027 -1186.76973 0.00000 -151.78889 0.00000 DYNA PRESS> 0.00000 -575.44688 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 -1002.91507 247.17657 -1250.09164 299.36199 DYNA PROP> 21.83605 -1000.47660 254.54857 2.43847 53.93160 DYNA INTERN> 88.95143 103.00114 0.00000 38.77185 37.33707 DYNA EXTERN> -184.93667 -1182.70333 0.00000 -150.51312 0.00000 DYNA PRESS> 0.00000 -35.95440 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 -1002.94007 233.09352 -1236.03360 282.30565 DYNA PROP> 22.64428 -1000.58775 240.70761 2.35232 52.91208 DYNA INTERN> 88.11105 110.05878 0.00000 35.44391 35.85591 DYNA EXTERN> -179.38275 -1171.82099 0.00000 -154.29951 0.00000 DYNA PRESS> 0.00000 -35.27472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.94007 233.09352 -1236.03360 282.30565 DYNA PROP> 22.64428 -999.31685 240.70761 3.62322 52.91208 DYNA INTERN> 88.11105 110.05878 0.00000 35.44391 35.85591 DYNA EXTERN> -179.38275 -1171.82099 0.00000 -154.29951 0.00000 DYNA PRESS> 0.00000 -35.27472 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 -1003.55898 242.22293 -1245.78191 293.36251 DYNA PROP> 21.35830 -1000.41010 249.19449 3.14888 308.41940 DYNA INTERN> 80.12589 95.09325 0.00000 47.49029 36.93856 DYNA EXTERN> -174.57309 -1178.89683 0.00000 -151.95997 0.00000 DYNA PRESS> 0.00000 -205.61293 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 -1003.37345 249.61239 -1252.98584 302.31207 DYNA PROP> 21.86894 -1000.48031 256.85523 2.89314 100.65110 DYNA INTERN> 86.81932 94.43544 0.00000 45.71969 34.32834 DYNA EXTERN> -179.61785 -1184.51628 0.00000 -150.15451 0.00000 DYNA PRESS> 0.00000 -67.10074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.37345 249.61239 -1252.98584 302.31207 DYNA PROP> 21.86894 -1003.21378 256.85523 0.15967 100.65110 DYNA INTERN> 86.81932 94.43544 0.00000 45.71969 34.32834 DYNA EXTERN> -179.61785 -1184.51628 0.00000 -150.15451 0.00000 DYNA PRESS> 0.00000 -67.10074 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 -1003.88890 260.60030 -1264.48921 315.61983 DYNA PROP> 21.59721 -1000.43962 267.55301 3.44929 -19.08645 DYNA INTERN> 81.13796 101.18462 0.00000 42.70223 30.69327 DYNA EXTERN> -179.44505 -1191.77523 0.00000 -148.98701 0.00000 DYNA PRESS> 0.00000 12.72430 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 -1002.81922 243.40938 -1246.22860 294.79945 DYNA PROP> 22.67192 -1000.73967 251.41156 2.07954 369.50695 DYNA INTERN> 91.00515 109.73212 0.00000 35.37714 33.01760 DYNA EXTERN> -185.78534 -1175.44068 0.00000 -154.13458 0.00000 DYNA PRESS> 0.00000 -246.33796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.81922 243.40938 -1246.22860 294.79945 DYNA PROP> 22.67192 -1004.73805 251.41156 -1.91884 369.50695 DYNA INTERN> 91.00515 109.73212 0.00000 35.37714 33.01760 DYNA EXTERN> -185.78534 -1175.44068 0.00000 -154.13458 0.00000 DYNA PRESS> 0.00000 -246.33796 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 -1003.07946 232.32352 -1235.40299 281.37308 DYNA PROP> 21.93047 -1000.67193 239.89516 2.40754 220.32378 DYNA INTERN> 87.25953 101.23629 0.00000 44.30407 37.87796 DYNA EXTERN> -161.14665 -1192.50620 0.00000 -152.42799 0.00000 DYNA PRESS> 0.00000 -146.88252 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 -1002.93247 238.75233 -1241.68480 289.15917 DYNA PROP> 22.59533 -1000.72440 246.61159 2.20807 412.80108 DYNA INTERN> 99.47679 98.46189 0.00000 41.15409 35.48473 DYNA EXTERN> -179.97751 -1182.52923 0.00000 -153.75556 0.00000 DYNA PRESS> 0.00000 -275.20072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.93247 238.75233 -1241.68480 289.15917 DYNA PROP> 22.59533 -999.47094 246.61159 3.46153 412.80108 DYNA INTERN> 99.47679 98.46189 0.00000 41.15409 35.48473 DYNA EXTERN> -179.97751 -1182.52923 0.00000 -153.75556 0.00000 DYNA PRESS> 0.00000 -275.20072 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 -1003.27036 237.70356 -1240.97392 287.88898 DYNA PROP> 21.72074 -1000.50926 245.07488 2.76110 301.42258 DYNA INTERN> 88.49558 105.79456 0.00000 33.46684 35.06902 DYNA EXTERN> -182.08843 -1173.16294 0.00000 -148.54856 0.00000 DYNA PRESS> 0.00000 -200.94839 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 -1002.80756 236.05211 -1238.85966 285.88887 DYNA PROP> 22.08291 -1000.47162 243.70174 2.33594 275.13225 DYNA INTERN> 80.63920 119.44077 0.00000 39.34749 37.08152 DYNA EXTERN> -168.38720 -1199.66950 0.00000 -147.31194 0.00000 DYNA PRESS> 0.00000 -183.42150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.07881 242.60839 -1245.68721 293.82936 AVER PROP> 22.16019 -1000.56037 250.16055 2.51844 260.23814 AVER INTERN> 85.81707 109.14100 0.00000 38.35384 32.92614 AVER EXTERN> -175.03901 -1185.48602 0.00000 -151.40024 0.00000 AVER PRESS> 0.00000 -173.49209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 758.00000 0.42198 8.89690 9.17358 10.77526 FLUC PROP> 0.69784 0.08934 8.63862 0.45035 263.83371 FLUC INTERN> 6.67606 7.04966 0.00000 5.19791 4.02154 FLUC EXTERN> 6.76638 8.80604 0.00000 2.30100 0.00000 FLUC PRESS> 0.00000 175.88914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.31063939E-05 -9.31063939E-05 E AT STEP 0 : -1000.5138 -1000.5138 CORR. COEFFICIENT : -0.30083062 -0.30083062 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.80756 236.05211 -1238.85966 285.88887 DYNA PROP> 22.08291 -998.45273 243.70174 4.35482 275.13225 DYNA INTERN> 80.63920 119.44077 0.00000 39.34749 37.08152 DYNA EXTERN> -168.38720 -1199.66950 0.00000 -147.31194 0.00000 DYNA PRESS> 0.00000 -183.42150 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 -1003.18750 249.05861 -1252.24612 301.64138 DYNA PROP> 21.63649 -1000.47993 256.32919 2.70758 335.33528 DYNA INTERN> 80.88610 111.30594 0.00000 38.88665 30.02402 DYNA EXTERN> -170.29954 -1195.22572 0.00000 -147.82357 0.00000 DYNA PRESS> 0.00000 -223.55686 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 -1002.91038 238.35615 -1241.26653 288.67936 DYNA PROP> 22.25040 -1000.50438 245.85045 2.40600 -18.96303 DYNA INTERN> 90.84155 105.29473 0.00000 30.79005 32.74888 DYNA EXTERN> -179.34235 -1172.15648 0.00000 -149.44291 0.00000 DYNA PRESS> 0.00000 12.64202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.91038 238.35615 -1241.26653 288.67936 DYNA PROP> 22.25040 -998.84628 245.85045 4.06410 -18.96303 DYNA INTERN> 90.84155 105.29473 0.00000 30.79005 32.74888 DYNA EXTERN> -179.34235 -1172.15648 0.00000 -149.44291 0.00000 DYNA PRESS> 0.00000 12.64202 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 -1003.09953 251.67963 -1254.77916 304.81576 DYNA PROP> 22.21270 -1000.57109 259.06516 2.52844 28.13897 DYNA INTERN> 87.40544 99.24829 0.00000 33.56613 28.04544 DYNA EXTERN> -172.64841 -1181.32434 0.00000 -149.07171 0.00000 DYNA PRESS> 0.00000 -18.75931 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 -1003.62190 250.52568 -1254.14757 303.41818 DYNA PROP> 21.07425 -1000.49915 257.27711 3.12275 183.85280 DYNA INTERN> 80.34550 101.89799 0.00000 38.85383 28.30568 DYNA EXTERN> -181.81087 -1173.34965 0.00000 -148.39006 0.00000 DYNA PRESS> 0.00000 -122.56853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.62190 250.52568 -1254.14757 303.41818 DYNA PROP> 21.07425 -1001.52849 257.27711 2.09340 183.85280 DYNA INTERN> 80.34550 101.89799 0.00000 38.85383 28.30568 DYNA EXTERN> -181.81087 -1173.34965 0.00000 -148.39006 0.00000 DYNA PRESS> 0.00000 -122.56853 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 -1002.45402 234.76654 -1237.22057 284.33188 DYNA PROP> 22.20315 -1000.61230 242.58267 1.84172 299.32007 DYNA INTERN> 84.40391 108.41335 0.00000 35.28449 42.65867 DYNA EXTERN> -174.30091 -1188.22063 0.00000 -145.45946 0.00000 DYNA PRESS> 0.00000 -199.54671 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 -1003.19107 249.50753 -1252.69860 302.18508 DYNA PROP> 20.82359 -1000.40043 256.02875 2.79064 -22.35161 DYNA INTERN> 75.48882 106.57968 0.00000 40.26326 35.87801 DYNA EXTERN> -178.68399 -1187.47099 0.00000 -144.75340 0.00000 DYNA PRESS> 0.00000 14.90107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.19107 249.50753 -1252.69860 302.18508 DYNA PROP> 20.82359 -1002.09445 256.02875 1.09662 -22.35161 DYNA INTERN> 75.48882 106.57968 0.00000 40.26326 35.87801 DYNA EXTERN> -178.68399 -1187.47099 0.00000 -144.75340 0.00000 DYNA PRESS> 0.00000 14.90107 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 -1002.22993 240.66925 -1242.89917 291.48080 DYNA PROP> 22.06837 -1000.44497 248.09047 1.78496 -397.22558 DYNA INTERN> 83.43311 112.01978 0.00000 30.78280 30.38051 DYNA EXTERN> -177.27292 -1175.53746 0.00000 -146.70500 0.00000 DYNA PRESS> 0.00000 264.81705 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 -1003.43209 238.74749 -1242.17958 289.15331 DYNA PROP> 20.28676 -1000.42317 245.16314 3.00892 513.37143 DYNA INTERN> 73.14343 102.64665 0.00000 44.34049 35.95075 DYNA EXTERN> -169.81048 -1179.30266 0.00000 -149.14776 0.00000 DYNA PRESS> 0.00000 -342.24762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.43209 238.74749 -1242.17958 289.15331 DYNA PROP> 20.28676 -1002.54247 245.16314 0.88962 513.37143 DYNA INTERN> 73.14343 102.64665 0.00000 44.34049 35.95075 DYNA EXTERN> -169.81048 -1179.30266 0.00000 -149.14776 0.00000 DYNA PRESS> 0.00000 -342.24762 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 -1002.46092 234.19024 -1236.65116 283.63391 DYNA PROP> 22.32533 -1000.39414 241.79539 2.06678 6.45995 DYNA INTERN> 96.86894 112.25595 0.00000 37.54733 34.10826 DYNA EXTERN> -177.53615 -1194.03515 0.00000 -145.86035 0.00000 DYNA PRESS> 0.00000 -4.30663 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 -1002.66506 241.87042 -1244.53547 292.93557 DYNA PROP> 21.63052 -1000.44837 249.15109 2.21669 108.10866 DYNA INTERN> 83.53902 116.44113 0.00000 38.20493 43.10839 DYNA EXTERN> -193.21018 -1186.45684 0.00000 -146.16193 0.00000 DYNA PRESS> 0.00000 -72.07244 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 760.00000 -1002.89681 244.69825 -1247.59506 296.36043 AVER PROP> 21.65702 -1000.48400 251.93798 2.41281 247.17802 AVER INTERN> 83.65415 109.11883 0.00000 37.37906 34.02774 AVER EXTERN> -178.84610 -1185.37905 0.00000 -147.54970 0.00000 AVER PRESS> 0.00000 -164.78535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 760.00000 0.42701 8.34582 8.62607 10.10784 FLUC PROP> 0.72825 0.07900 8.07695 0.45474 261.97155 FLUC INTERN> 6.36529 6.63409 0.00000 4.07429 4.07331 FLUC EXTERN> 7.34390 7.97279 0.00000 1.87331 0.00000 FLUC PRESS> 0.00000 174.64770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31325620E-04 1.31325620E-04 E AT STEP 0 : -1000.5497 -1000.5497 CORR. COEFFICIENT : 0.47986373 0.47986373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66506 241.87042 -1244.53547 292.93557 DYNA PROP> 21.63052 -999.95592 249.15109 2.70914 108.10866 DYNA INTERN> 83.53902 116.44113 0.00000 38.20493 43.10839 DYNA EXTERN> -193.21018 -1186.45684 0.00000 -146.16193 0.00000 DYNA PRESS> 0.00000 -72.07244 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 -1002.92507 246.09095 -1249.01601 298.04717 DYNA PROP> 21.66811 -1000.40096 253.06268 2.52411 143.73367 DYNA INTERN> 86.38992 107.80863 0.00000 41.08259 30.07007 DYNA EXTERN> -190.48977 -1178.13053 0.00000 -145.74692 0.00000 DYNA PRESS> 0.00000 -95.82245 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 -1002.52990 250.06450 -1252.59440 302.85964 DYNA PROP> 21.60905 -1000.49092 257.27474 2.03898 72.70894 DYNA INTERN> 73.75928 113.89878 0.00000 41.69207 33.02318 DYNA EXTERN> -184.92508 -1182.16638 0.00000 -147.87625 0.00000 DYNA PRESS> 0.00000 -48.47263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.52990 250.06450 -1252.59440 302.85964 DYNA PROP> 21.60905 -1001.37549 257.27474 1.15441 72.70894 DYNA INTERN> 73.75928 113.89878 0.00000 41.69207 33.02318 DYNA EXTERN> -184.92508 -1182.16638 0.00000 -147.87625 0.00000 DYNA PRESS> 0.00000 -48.47263 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 -1003.64937 259.34604 -1262.99541 314.10075 DYNA PROP> 19.86667 -1000.51855 265.58870 3.13083 341.44098 DYNA INTERN> 80.32617 102.56452 0.00000 37.68201 33.81561 DYNA EXTERN> -180.55706 -1185.96919 0.00000 -150.85745 0.00000 DYNA PRESS> 0.00000 -227.62732 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 -1003.48420 270.92062 -1274.40483 328.11904 DYNA PROP> 20.07670 -1000.48793 277.15470 2.99627 39.62276 DYNA INTERN> 69.00324 102.56114 0.00000 39.22868 33.09301 DYNA EXTERN> -178.68938 -1190.25278 0.00000 -149.34873 0.00000 DYNA PRESS> 0.00000 -26.41518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.48420 270.92062 -1274.40483 328.11904 DYNA PROP> 20.07670 -1000.32036 277.15470 3.16384 39.62276 DYNA INTERN> 69.00324 102.56114 0.00000 39.22868 33.09301 DYNA EXTERN> -178.68938 -1190.25278 0.00000 -149.34873 0.00000 DYNA PRESS> 0.00000 -26.41518 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 -1002.76994 250.22761 -1252.99755 303.05719 DYNA PROP> 21.39023 -1000.56935 257.03813 2.20059 239.20325 DYNA INTERN> 90.62347 101.43510 0.00000 38.76240 29.94118 DYNA EXTERN> -177.41786 -1187.15456 0.00000 -149.18728 0.00000 DYNA PRESS> 0.00000 -159.46883 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 -1002.79167 262.79392 -1265.58558 318.27657 DYNA PROP> 21.25904 -1000.46970 269.65375 2.32197 -201.69345 DYNA INTERN> 82.93291 107.03483 0.00000 33.91795 37.21766 DYNA EXTERN> -183.65317 -1196.25210 0.00000 -146.78366 0.00000 DYNA PRESS> 0.00000 134.46230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.79167 262.79392 -1265.58558 318.27657 DYNA PROP> 21.25904 -998.61630 269.65375 4.17537 -201.69345 DYNA INTERN> 82.93291 107.03483 0.00000 33.91795 37.21766 DYNA EXTERN> -183.65317 -1196.25210 0.00000 -146.78366 0.00000 DYNA PRESS> 0.00000 134.46230 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 -1002.96446 237.24151 -1240.20597 287.32939 DYNA PROP> 21.00508 -1000.51008 244.03183 2.45437 354.34147 DYNA INTERN> 78.00942 120.33305 0.00000 29.72235 34.87417 DYNA EXTERN> -177.60167 -1179.54856 0.00000 -145.99474 0.00000 DYNA PRESS> 0.00000 -236.22764 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 -1002.46044 242.36801 -1244.82845 293.53822 DYNA PROP> 21.69493 -1000.54885 249.70619 1.91159 373.33924 DYNA INTERN> 91.09376 119.62349 0.00000 30.99509 26.85556 DYNA EXTERN> -173.47735 -1189.53722 0.00000 -150.38179 0.00000 DYNA PRESS> 0.00000 -248.89283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.46044 242.36801 -1244.82845 293.53822 DYNA PROP> 21.69493 -1001.85145 249.70619 0.60899 373.33924 DYNA INTERN> 91.09376 119.62349 0.00000 30.99509 26.85556 DYNA EXTERN> -173.47735 -1189.53722 0.00000 -150.38179 0.00000 DYNA PRESS> 0.00000 -248.89283 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 -1002.66279 247.09794 -1249.76073 299.26676 DYNA PROP> 21.24293 -1000.49593 254.07674 2.16686 17.94380 DYNA INTERN> 77.57047 107.28592 0.00000 37.46604 39.89513 DYNA EXTERN> -173.48475 -1187.30725 0.00000 -151.18629 0.00000 DYNA PRESS> 0.00000 -11.96254 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 -1003.21713 253.29804 -1256.51517 306.77587 DYNA PROP> 20.40371 -1000.38688 259.72430 2.83024 70.22920 DYNA INTERN> 69.53578 113.95007 0.00000 41.14694 36.25155 DYNA EXTERN> -186.23161 -1180.29977 0.00000 -150.86813 0.00000 DYNA PRESS> 0.00000 -46.81947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.80036 246.15994 -1248.96030 298.13073 AVER PROP> 21.16967 -1000.49152 253.08665 2.30884 260.24714 AVER INTERN> 82.03979 108.62982 0.00000 37.12984 36.18974 AVER EXTERN> -178.41383 -1186.09343 0.00000 -148.44224 0.00000 AVER PRESS> 0.00000 -173.49809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 762.00000 0.37352 8.58822 8.84216 10.40142 FLUC PROP> 0.62522 0.05887 8.33866 0.40384 253.76254 FLUC INTERN> 6.14580 6.88485 0.00000 3.92009 4.11922 FLUC EXTERN> 6.74529 6.05674 0.00000 2.05909 0.00000 FLUC PRESS> 0.00000 169.17503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.06161465E-05 -4.06161465E-05 E AT STEP 0 : -1000.4712 -1000.4712 CORR. COEFFICIENT : -0.19917333 -0.19917333 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.21713 253.29804 -1256.51517 306.77587 DYNA PROP> 20.40371 -1002.38621 259.72430 0.83092 70.22920 DYNA INTERN> 69.53578 113.95007 0.00000 41.14694 36.25155 DYNA EXTERN> -186.23161 -1180.29977 0.00000 -150.86813 0.00000 DYNA PRESS> 0.00000 -46.81947 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 -1002.52186 248.10418 -1250.62605 300.48545 DYNA PROP> 20.85612 -1000.38096 255.10888 2.14090 -102.92040 DYNA INTERN> 77.34243 116.36472 0.00000 36.29408 37.51532 DYNA EXTERN> -176.79536 -1193.35778 0.00000 -147.98946 0.00000 DYNA PRESS> 0.00000 68.61360 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 -1002.73973 243.45655 -1246.19628 294.85658 DYNA PROP> 21.13083 -1000.46803 250.32799 2.27170 407.84983 DYNA INTERN> 72.04755 115.84362 0.00000 41.32284 36.47706 DYNA EXTERN> -181.15656 -1176.41331 0.00000 -154.31747 0.00000 DYNA PRESS> 0.00000 -271.89989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.73973 243.45655 -1246.19628 294.85658 DYNA PROP> 21.13083 -1003.39380 250.32799 -0.65407 407.84983 DYNA INTERN> 72.04755 115.84362 0.00000 41.32284 36.47706 DYNA EXTERN> -181.15656 -1176.41331 0.00000 -154.31747 0.00000 DYNA PRESS> 0.00000 -271.89989 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 -1002.49787 244.11427 -1246.61214 295.65316 DYNA PROP> 21.60522 -1000.54953 251.37567 1.94834 139.12816 DYNA INTERN> 82.78574 115.75690 0.00000 33.95705 27.24534 DYNA EXTERN> -176.22969 -1174.88237 0.00000 -155.24511 0.00000 DYNA PRESS> 0.00000 -92.75210 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 -1002.42555 235.69863 -1238.12417 285.46076 DYNA PROP> 21.52048 -1000.61762 243.03636 1.80793 305.88571 DYNA INTERN> 85.93463 113.45906 0.00000 35.98176 40.78751 DYNA EXTERN> -158.50311 -1205.15226 0.00000 -150.63177 0.00000 DYNA PRESS> 0.00000 -203.92381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.42555 235.69863 -1238.12417 285.46076 DYNA PROP> 21.52048 -1001.15143 243.03636 1.27411 305.88571 DYNA INTERN> 85.93463 113.45906 0.00000 35.98176 40.78751 DYNA EXTERN> -158.50311 -1205.15226 0.00000 -150.63177 0.00000 DYNA PRESS> 0.00000 -203.92381 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 -1002.86303 237.71086 -1240.57389 287.89783 DYNA PROP> 21.37839 -1000.66724 244.72857 2.19579 179.69759 DYNA INTERN> 93.09809 104.01012 0.00000 34.15825 35.49773 DYNA EXTERN> -172.74292 -1184.29063 0.00000 -150.30454 0.00000 DYNA PRESS> 0.00000 -119.79839 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 -1002.68833 254.10816 -1256.79649 307.75702 DYNA PROP> 21.45974 -1000.60481 261.27965 2.08353 -107.10926 DYNA INTERN> 74.80769 103.57301 0.00000 40.09418 31.79354 DYNA EXTERN> -167.73986 -1190.03169 0.00000 -149.29335 0.00000 DYNA PRESS> 0.00000 71.40617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.68833 254.10816 -1256.79649 307.75702 DYNA PROP> 21.45974 -1000.28490 261.27965 2.40343 -107.10926 DYNA INTERN> 74.80769 103.57301 0.00000 40.09418 31.79354 DYNA EXTERN> -167.73986 -1190.03169 0.00000 -149.29335 0.00000 DYNA PRESS> 0.00000 71.40617 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 -1002.82285 235.74769 -1238.57054 285.52018 DYNA PROP> 21.69668 -1000.60612 242.78153 2.21673 -38.82684 DYNA INTERN> 81.96815 100.79499 0.00000 42.96060 35.29429 DYNA EXTERN> -163.76088 -1184.10107 0.00000 -151.72662 0.00000 DYNA PRESS> 0.00000 25.88456 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 -1003.24397 252.42112 -1255.66509 305.71381 DYNA PROP> 20.68626 -1000.63346 259.05224 2.61051 320.83470 DYNA INTERN> 79.99391 107.30519 0.00000 36.47916 32.75781 DYNA EXTERN> -167.78196 -1186.39786 0.00000 -158.02134 0.00000 DYNA PRESS> 0.00000 -213.88980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.24397 252.42112 -1255.66509 305.71381 DYNA PROP> 20.68626 -1002.39224 259.05224 0.85173 320.83470 DYNA INTERN> 79.99391 107.30519 0.00000 36.47916 32.75781 DYNA EXTERN> -167.78196 -1186.39786 0.00000 -158.02134 0.00000 DYNA PRESS> 0.00000 -213.88980 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 -1002.76288 237.90835 -1240.67123 288.13702 DYNA PROP> 21.47693 -1000.57504 245.04224 2.18784 7.30664 DYNA INTERN> 92.77127 104.16755 0.00000 35.21269 36.14641 DYNA EXTERN> -164.78558 -1186.23154 0.00000 -157.95204 0.00000 DYNA PRESS> 0.00000 -4.87110 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 -1002.19387 237.52147 -1239.71534 287.66844 DYNA PROP> 22.08750 -1000.51808 245.07264 1.67579 386.08299 DYNA INTERN> 88.54473 104.17087 0.00000 40.13772 37.26618 DYNA EXTERN> -181.36259 -1175.34283 0.00000 -153.12943 0.00000 DYNA PRESS> 0.00000 -257.38866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.85860 243.57985 -1246.43846 295.00591 AVER PROP> 21.09705 -1000.54751 250.51288 2.31110 261.26678 AVER INTERN> 81.04506 110.47945 0.00000 36.22878 35.46005 AVER EXTERN> -173.87900 -1182.45300 0.00000 -153.31980 0.00000 AVER PRESS> 0.00000 -174.17785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 764.00000 0.35225 8.02717 8.25974 9.72192 FLUC PROP> 0.56468 0.09661 7.80741 0.36499 294.99194 FLUC INTERN> 6.17766 6.62153 0.00000 4.23981 4.54189 FLUC EXTERN> 7.34250 8.44451 0.00000 3.08997 0.00000 FLUC PRESS> 0.00000 196.66129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.96503727E-04 -1.96503727E-04 E AT STEP 0 : -1000.4492 -1000.4492 CORR. COEFFICIENT : -0.58717035 -0.58717035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.19387 237.52147 -1239.71534 287.66844 DYNA PROP> 22.08750 -998.58611 245.07264 3.60776 386.08299 DYNA INTERN> 88.54473 104.17087 0.00000 40.13772 37.26618 DYNA EXTERN> -181.36259 -1175.34283 0.00000 -153.12943 0.00000 DYNA PRESS> 0.00000 -257.38866 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 -1002.46258 241.97135 -1244.43394 293.05782 DYNA PROP> 21.35236 -1000.41561 249.14810 2.04698 629.49037 DYNA INTERN> 84.97618 110.34574 0.00000 40.30818 32.53060 DYNA EXTERN> -177.27461 -1188.56882 0.00000 -146.75121 0.00000 DYNA PRESS> 0.00000 -419.66025 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 -1002.39269 228.84466 -1231.23735 277.15974 DYNA PROP> 21.77554 -1000.42376 236.23867 1.96893 -125.44001 DYNA INTERN> 90.03934 104.93479 0.00000 43.03032 37.72296 DYNA EXTERN> -172.64919 -1187.10779 0.00000 -147.20779 0.00000 DYNA PRESS> 0.00000 83.62667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.39269 228.84466 -1231.23735 277.15974 DYNA PROP> 21.77554 -1000.28994 236.23867 2.10275 -125.44001 DYNA INTERN> 90.03934 104.93479 0.00000 43.03032 37.72296 DYNA EXTERN> -172.64919 -1187.10779 0.00000 -147.20779 0.00000 DYNA PRESS> 0.00000 83.62667 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 -1002.89354 249.56820 -1252.46175 302.25856 DYNA PROP> 20.89114 -1000.39922 256.30829 2.49432 304.76194 DYNA INTERN> 82.29811 104.49284 0.00000 39.65074 39.61505 DYNA EXTERN> -182.51804 -1188.44024 0.00000 -147.56021 0.00000 DYNA PRESS> 0.00000 -203.17463 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 -1002.41674 237.24171 -1239.65845 287.32963 DYNA PROP> 21.99443 -1000.47659 244.36261 1.94015 904.11159 DYNA INTERN> 96.13304 106.07694 0.00000 39.77354 39.26264 DYNA EXTERN> -182.23812 -1190.80750 0.00000 -147.85898 0.00000 DYNA PRESS> 0.00000 -602.74106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382400 764.80000 -1002.41674 237.24171 -1239.65845 287.32963 DYNA PROP> 21.99443 -998.17330 244.36261 4.24344 904.11159 DYNA INTERN> 96.13304 106.07694 0.00000 39.77354 39.26264 DYNA EXTERN> -182.23812 -1190.80750 0.00000 -147.85898 0.00000 DYNA PRESS> 0.00000 -602.74106 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 -1003.41980 269.82447 -1273.24428 326.79146 DYNA PROP> 20.04456 -1000.57202 276.24709 2.84778 286.97781 DYNA INTERN> 67.06274 104.86694 0.00000 32.45934 31.60456 DYNA EXTERN> -180.29666 -1178.49149 0.00000 -150.44970 0.00000 DYNA PRESS> 0.00000 -191.31854 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 -1002.75287 238.55007 -1241.30294 288.91421 DYNA PROP> 21.45934 -1000.61166 245.65501 2.14120 593.17712 DYNA INTERN> 84.06688 113.66141 0.00000 35.72264 31.99923 DYNA EXTERN> -178.99310 -1176.02705 0.00000 -151.73293 0.00000 DYNA PRESS> 0.00000 -395.45142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75287 238.55007 -1241.30294 288.91421 DYNA PROP> 21.45934 -1000.40951 245.65501 2.34335 593.17712 DYNA INTERN> 84.06688 113.66141 0.00000 35.72264 31.99923 DYNA EXTERN> -178.99310 -1176.02705 0.00000 -151.73293 0.00000 DYNA PRESS> 0.00000 -395.45142 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 -1003.00191 254.00399 -1257.00590 307.63086 DYNA PROP> 21.70892 -1000.50556 261.12691 2.49635 870.55669 DYNA INTERN> 84.30935 110.92590 0.00000 36.49038 29.24626 DYNA EXTERN> -184.19705 -1183.62407 0.00000 -150.15668 0.00000 DYNA PRESS> 0.00000 -580.37113 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 -1003.03715 247.37842 -1250.41557 299.60646 DYNA PROP> 21.13516 -1000.41116 254.27953 2.62599 34.08724 DYNA INTERN> 78.52583 114.20382 0.00000 35.34388 32.06823 DYNA EXTERN> -177.07342 -1184.56134 0.00000 -148.92258 0.00000 DYNA PRESS> 0.00000 -22.72483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.03715 247.37842 -1250.41557 299.60646 DYNA PROP> 21.13516 -998.61974 254.27953 4.41741 34.08724 DYNA INTERN> 78.52583 114.20382 0.00000 35.34388 32.06823 DYNA EXTERN> -177.07342 -1184.56134 0.00000 -148.92258 0.00000 DYNA PRESS> 0.00000 -22.72483 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 -1002.64954 235.12960 -1237.77914 284.77160 DYNA PROP> 21.46615 -1000.39376 242.32070 2.25578 82.63980 DYNA INTERN> 79.54757 112.77486 0.00000 37.06554 49.17088 DYNA EXTERN> -184.39400 -1185.38622 0.00000 -146.55776 0.00000 DYNA PRESS> 0.00000 -55.09320 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 -1003.17670 252.70051 -1255.87721 306.05218 DYNA PROP> 20.58627 -1000.31798 259.21056 2.85872 211.82700 DYNA INTERN> 78.69055 108.15488 0.00000 37.25331 30.78000 DYNA EXTERN> -183.55525 -1179.83264 0.00000 -147.36806 0.00000 DYNA PRESS> 0.00000 -141.21800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.79278 243.54639 -1246.33916 294.96538 AVER PROP> 21.17857 -1000.46201 250.53864 2.33076 243.12089 AVER INTERN> 80.72639 110.36164 0.00000 36.92874 36.21361 AVER EXTERN> -176.88101 -1184.98575 0.00000 -148.70279 0.00000 AVER PRESS> 0.00000 -162.08060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 766.00000 0.36152 8.72726 8.95070 10.56982 FLUC PROP> 0.64180 0.08276 8.51727 0.38496 287.67450 FLUC INTERN> 6.11230 6.63464 0.00000 3.65033 4.19346 FLUC EXTERN> 7.65294 6.86688 0.00000 1.72793 0.00000 FLUC PRESS> 0.00000 191.78300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.25115162E-05 -3.25115162E-05 E AT STEP 0 : -1000.4457 -1000.4457 CORR. COEFFICIENT : -0.11339686 -0.11339686 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.17670 252.70051 -1255.87721 306.05218 DYNA PROP> 20.58627 -1001.90385 259.21056 1.27286 211.82700 DYNA INTERN> 78.69055 108.15488 0.00000 37.25331 30.78000 DYNA EXTERN> -183.55525 -1179.83264 0.00000 -147.36806 0.00000 DYNA PRESS> 0.00000 -141.21800 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 -1002.47641 247.74715 -1250.22356 300.05304 DYNA PROP> 21.31805 -1000.32000 254.69266 2.15640 248.78265 DYNA INTERN> 81.42868 99.96496 0.00000 38.30684 49.64508 DYNA EXTERN> -179.25133 -1195.31641 0.00000 -145.00138 0.00000 DYNA PRESS> 0.00000 -165.85510 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 -1002.99691 243.94407 -1246.94099 295.44703 DYNA PROP> 21.09400 -1000.30167 250.42800 2.69525 8.96949 DYNA INTERN> 77.03996 104.37149 0.00000 48.72473 39.46387 DYNA EXTERN> -186.59801 -1183.87020 0.00000 -146.07283 0.00000 DYNA PRESS> 0.00000 -5.97966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383200 766.40000 -1002.99691 243.94407 -1246.94099 295.44703 DYNA PROP> 21.09400 -999.33365 250.42800 3.66326 8.96949 DYNA INTERN> 77.03996 104.37149 0.00000 48.72473 39.46387 DYNA EXTERN> -186.59801 -1183.87020 0.00000 -146.07283 0.00000 DYNA PRESS> 0.00000 -5.97966 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 -1003.10623 251.42011 -1254.52634 304.50145 DYNA PROP> 20.50632 -1000.31527 257.92554 2.79096 342.83040 DYNA INTERN> 76.50260 97.59755 0.00000 45.49170 39.12871 DYNA EXTERN> -189.45537 -1175.80566 0.00000 -147.98587 0.00000 DYNA PRESS> 0.00000 -228.55360 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 -1002.91466 247.72698 -1250.64165 300.02861 DYNA PROP> 20.46920 -1000.27859 254.29323 2.63608 94.49281 DYNA INTERN> 79.10999 104.70982 0.00000 30.28149 31.40145 DYNA EXTERN> -172.58602 -1178.11759 0.00000 -145.44078 0.00000 DYNA PRESS> 0.00000 -62.99520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.91466 247.72698 -1250.64165 300.02861 DYNA PROP> 20.46920 -1003.93563 254.29323 -1.02097 94.49281 DYNA INTERN> 79.10999 104.70982 0.00000 30.28149 31.40145 DYNA EXTERN> -172.58602 -1178.11759 0.00000 -145.44078 0.00000 DYNA PRESS> 0.00000 -62.99520 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 -1002.67088 234.12572 -1236.79660 283.55577 DYNA PROP> 20.65331 -1000.24663 241.06099 2.42425 137.38612 DYNA INTERN> 72.94846 117.50065 0.00000 42.05421 37.53925 DYNA EXTERN> -172.83283 -1188.65825 0.00000 -145.34809 0.00000 DYNA PRESS> 0.00000 -91.59075 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 -1002.50797 249.09512 -1251.60308 301.68560 DYNA PROP> 21.33310 -1000.39015 256.22969 2.11782 98.95123 DYNA INTERN> 83.55907 114.33568 0.00000 32.68840 30.05993 DYNA EXTERN> -180.14261 -1183.26028 0.00000 -148.84327 0.00000 DYNA PRESS> 0.00000 -65.96749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.50797 249.09512 -1251.60308 301.68560 DYNA PROP> 21.33310 -1002.12373 256.22969 0.38424 98.95123 DYNA INTERN> 83.55907 114.33568 0.00000 32.68840 30.05993 DYNA EXTERN> -180.14261 -1183.26028 0.00000 -148.84327 0.00000 DYNA PRESS> 0.00000 -65.96749 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 -1002.96274 245.72597 -1248.68871 297.60513 DYNA PROP> 20.87106 -1000.40852 252.53770 2.55422 -143.94136 DYNA INTERN> 75.60493 103.32083 0.00000 37.87556 33.47639 DYNA EXTERN> -176.04482 -1172.34488 0.00000 -150.57672 0.00000 DYNA PRESS> 0.00000 95.96091 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 -1003.56542 248.22993 -1251.79534 300.63774 DYNA PROP> 20.60547 -1000.41534 254.75125 3.15008 691.80002 DYNA INTERN> 86.63903 95.85654 0.00000 40.44053 33.40588 DYNA EXTERN> -183.09510 -1175.11606 0.00000 -149.92616 0.00000 DYNA PRESS> 0.00000 -461.20001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.56542 248.22993 -1251.79534 300.63774 DYNA PROP> 20.60547 -1002.41005 254.75125 1.15537 691.80002 DYNA INTERN> 86.63903 95.85654 0.00000 40.44053 33.40588 DYNA EXTERN> -183.09510 -1175.11606 0.00000 -149.92616 0.00000 DYNA PRESS> 0.00000 -461.20001 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 -1002.59067 236.68965 -1239.28032 286.66101 DYNA PROP> 21.81668 -1000.39797 244.12727 2.19270 468.71560 DYNA INTERN> 85.10095 99.42868 0.00000 50.26775 30.16694 DYNA EXTERN> -173.28992 -1180.94491 0.00000 -150.00982 0.00000 DYNA PRESS> 0.00000 -312.47707 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 -1002.72348 249.85428 -1252.57776 302.60504 DYNA PROP> 21.21780 -1000.36754 257.04989 2.35594 338.40666 DYNA INTERN> 81.85996 106.74844 0.00000 44.37024 34.29789 DYNA EXTERN> -179.41454 -1193.14238 0.00000 -147.29737 0.00000 DYNA PRESS> 0.00000 -225.60444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.68848 243.53864 -1246.22711 294.95600 AVER PROP> 21.18919 -1000.35099 250.55251 2.33748 253.80551 AVER INTERN> 80.85008 108.99577 0.00000 39.88716 36.33045 AVER EXTERN> -180.03916 -1184.34818 0.00000 -147.90323 0.00000 AVER PRESS> 0.00000 -169.20367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 768.00000 0.40857 8.36108 8.61396 10.12633 FLUC PROP> 0.69183 0.06414 8.09598 0.44119 219.35457 FLUC INTERN> 6.05570 6.67462 0.00000 5.32947 4.48672 FLUC EXTERN> 6.89350 7.40265 0.00000 1.94188 0.00000 FLUC PRESS> 0.00000 146.23638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.60220293E-05 -6.60220293E-05 E AT STEP 0 : -1000.3179 -1000.3179 CORR. COEFFICIENT : -0.29714568 -0.29714568 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.72348 249.85428 -1252.57776 302.60504 DYNA PROP> 21.21780 -1001.50065 257.04989 1.22283 338.40666 DYNA INTERN> 81.85996 106.74844 0.00000 44.37024 34.29789 DYNA EXTERN> -179.41454 -1193.14238 0.00000 -147.29737 0.00000 DYNA PRESS> 0.00000 -225.60444 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 -1002.34588 241.13820 -1243.48409 292.04877 DYNA PROP> 21.79348 -1000.25731 248.72404 2.08857 331.35493 DYNA INTERN> 85.62414 117.62830 0.00000 48.73376 32.65266 DYNA EXTERN> -184.60271 -1196.54899 0.00000 -146.97125 0.00000 DYNA PRESS> 0.00000 -220.90329 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 -1002.90982 249.19384 -1252.10366 301.80516 DYNA PROP> 21.17208 -1000.32501 256.26292 2.58481 130.53830 DYNA INTERN> 81.99179 117.96637 0.00000 41.78354 34.78024 DYNA EXTERN> -183.14555 -1201.74058 0.00000 -143.73947 0.00000 DYNA PRESS> 0.00000 -87.02553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90982 249.19384 -1252.10366 301.80516 DYNA PROP> 21.17208 -1003.94816 256.26292 -1.03833 130.53830 DYNA INTERN> 81.99179 117.96637 0.00000 41.78354 34.78024 DYNA EXTERN> -183.14555 -1201.74058 0.00000 -143.73947 0.00000 DYNA PRESS> 0.00000 -87.02553 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 -1002.48167 242.31463 -1244.79630 293.47357 DYNA PROP> 21.54209 -1000.40482 249.71144 2.07685 28.30436 DYNA INTERN> 75.40166 111.95805 0.00000 36.62411 37.35597 DYNA EXTERN> -176.43569 -1182.72429 0.00000 -146.97610 0.00000 DYNA PRESS> 0.00000 -18.86957 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 -1002.03153 233.82911 -1235.86064 283.19654 DYNA PROP> 22.55259 -1000.41074 241.59407 1.62078 76.37285 DYNA INTERN> 93.81118 114.04792 0.00000 33.20508 31.23649 DYNA EXTERN> -163.77892 -1199.58531 0.00000 -144.79707 0.00000 DYNA PRESS> 0.00000 -50.91523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.03153 233.82911 -1235.86064 283.19654 DYNA PROP> 22.55259 -998.83996 241.59407 3.19157 76.37285 DYNA INTERN> 93.81118 114.04792 0.00000 33.20508 31.23649 DYNA EXTERN> -163.77892 -1199.58531 0.00000 -144.79707 0.00000 DYNA PRESS> 0.00000 -50.91523 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 -1002.44291 231.74972 -1234.19263 280.67813 DYNA PROP> 21.84639 -1000.41753 239.22005 2.02538 815.18676 DYNA INTERN> 88.74776 120.52719 0.00000 36.52324 31.63649 DYNA EXTERN> -191.23147 -1171.94810 0.00000 -148.44773 0.00000 DYNA PRESS> 0.00000 -543.45784 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 -1001.96129 227.12161 -1229.08290 275.07291 DYNA PROP> 21.43177 -1000.51373 234.87248 1.44756 473.39030 DYNA INTERN> 72.84565 126.27023 0.00000 39.30001 38.93228 DYNA EXTERN> -175.78696 -1179.26859 0.00000 -151.37552 0.00000 DYNA PRESS> 0.00000 -315.59353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96129 227.12161 -1229.08290 275.07291 DYNA PROP> 21.43177 -999.78952 234.87248 2.17177 473.39030 DYNA INTERN> 72.84565 126.27023 0.00000 39.30001 38.93228 DYNA EXTERN> -175.78696 -1179.26859 0.00000 -151.37552 0.00000 DYNA PRESS> 0.00000 -315.59353 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 -1002.94395 249.65309 -1252.59704 302.36137 DYNA PROP> 21.02214 -1000.32099 256.57439 2.62296 211.10104 DYNA INTERN> 73.20019 109.37055 0.00000 40.34611 38.00375 DYNA EXTERN> -173.44402 -1185.84764 0.00000 -154.22599 0.00000 DYNA PRESS> 0.00000 -140.73402 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 -1002.76816 248.82033 -1251.58849 301.35279 DYNA PROP> 21.01525 -1000.29266 255.87979 2.47550 390.00728 DYNA INTERN> 80.43957 111.27382 0.00000 35.53488 33.92567 DYNA EXTERN> -170.73539 -1185.35775 0.00000 -156.66929 0.00000 DYNA PRESS> 0.00000 -260.00486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.76816 248.82033 -1251.58849 301.35279 DYNA PROP> 21.01525 -999.98206 255.87979 2.78610 390.00728 DYNA INTERN> 80.43957 111.27382 0.00000 35.53488 33.92567 DYNA EXTERN> -170.73539 -1185.35775 0.00000 -156.66929 0.00000 DYNA PRESS> 0.00000 -260.00486 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 -1003.05005 254.46901 -1257.51906 308.19406 DYNA PROP> 20.60047 -1000.28922 261.07655 2.76083 85.26245 DYNA INTERN> 72.16049 102.94642 0.00000 41.37515 28.97332 DYNA EXTERN> -172.83330 -1174.83977 0.00000 -155.30137 0.00000 DYNA PRESS> 0.00000 -56.84163 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 -1003.37130 256.77841 -1260.14971 310.99104 DYNA PROP> 20.72398 -1000.36066 263.24763 3.01063 376.57203 DYNA INTERN> 77.73722 100.28915 0.00000 42.05238 35.22638 DYNA EXTERN> -177.54602 -1184.19292 0.00000 -153.71590 0.00000 DYNA PRESS> 0.00000 -251.04802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.72920 244.19611 -1246.92532 295.75228 AVER PROP> 21.25887 -1000.35323 251.32293 2.37597 252.29213 AVER INTERN> 81.08198 111.81077 0.00000 40.30749 33.20777 AVER EXTERN> -176.69348 -1186.89686 0.00000 -149.74300 0.00000 AVER PRESS> 0.00000 -168.19475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 770.00000 0.44487 9.20925 9.50460 11.15356 FLUC PROP> 0.76795 0.08333 8.95386 0.48272 274.02301 FLUC INTERN> 6.60013 7.23594 0.00000 4.77629 3.92947 FLUC EXTERN> 7.91772 8.58159 0.00000 4.48743 0.00000 FLUC PRESS> 0.00000 182.68201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.44719868E-05 -8.44719868E-05 E AT STEP 0 : -1000.3110 -1000.3110 CORR. COEFFICIENT : -0.29264709 -0.29264709 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.37130 256.77841 -1260.14971 310.99104 DYNA PROP> 20.72398 -1002.67232 263.24763 0.69898 376.57203 DYNA INTERN> 77.73722 100.28915 0.00000 42.05238 35.22638 DYNA EXTERN> -177.54602 -1184.19292 0.00000 -153.71590 0.00000 DYNA PRESS> 0.00000 -251.04802 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 -1002.43851 232.66491 -1235.10341 281.78654 DYNA PROP> 22.01019 -1000.43997 240.02974 1.99854 -188.60413 DYNA INTERN> 83.36083 111.90233 0.00000 39.90551 42.06645 DYNA EXTERN> -165.48468 -1195.71883 0.00000 -151.13503 0.00000 DYNA PRESS> 0.00000 125.73609 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 -1003.17109 259.02379 -1262.19487 313.71047 DYNA PROP> 21.04258 -1000.42262 265.70345 2.74847 255.59714 DYNA INTERN> 81.90048 106.91229 0.00000 43.77214 23.53679 DYNA EXTERN> -172.94477 -1193.85319 0.00000 -151.51861 0.00000 DYNA PRESS> 0.00000 -170.39809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.17109 259.02379 -1262.19487 313.71047 DYNA PROP> 21.04258 -1000.55510 265.70345 2.61598 255.59714 DYNA INTERN> 81.90048 106.91229 0.00000 43.77214 23.53679 DYNA EXTERN> -172.94477 -1193.85319 0.00000 -151.51861 0.00000 DYNA PRESS> 0.00000 -170.39809 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 -1003.14243 258.19164 -1261.33408 312.70263 DYNA PROP> 20.60174 -1000.44607 264.75051 2.69636 17.27890 DYNA INTERN> 76.74298 97.37279 0.00000 40.10588 34.95843 DYNA EXTERN> -175.61307 -1182.48646 0.00000 -152.41463 0.00000 DYNA PRESS> 0.00000 -11.51927 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 -1002.84385 249.64163 -1252.48548 302.34749 DYNA PROP> 21.06022 -1000.47213 256.45209 2.37172 33.11475 DYNA INTERN> 78.47569 112.42007 0.00000 38.97704 36.32099 DYNA EXTERN> -183.78835 -1181.62428 0.00000 -153.26665 0.00000 DYNA PRESS> 0.00000 -22.07650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.84385 249.64163 -1252.48548 302.34749 DYNA PROP> 21.06022 -1002.43167 256.45209 0.41218 33.11475 DYNA INTERN> 78.47569 112.42007 0.00000 38.97704 36.32099 DYNA EXTERN> -183.78835 -1181.62428 0.00000 -153.26665 0.00000 DYNA PRESS> 0.00000 -22.07650 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 -1002.55921 253.01560 -1255.57481 306.43380 DYNA PROP> 21.40215 -1000.40126 260.04643 2.15795 246.29701 DYNA INTERN> 83.81443 109.07428 0.00000 34.21249 31.04077 DYNA EXTERN> -166.68479 -1197.91630 0.00000 -149.11570 0.00000 DYNA PRESS> 0.00000 -164.19801 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 -1002.63943 249.49976 -1252.13920 302.17567 DYNA PROP> 20.86160 -1000.31539 256.28749 2.32405 190.22385 DYNA INTERN> 75.49723 102.21643 0.00000 37.50675 42.86432 DYNA EXTERN> -179.98042 -1181.76713 0.00000 -148.47638 0.00000 DYNA PRESS> 0.00000 -126.81590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.63943 249.49976 -1252.13920 302.17567 DYNA PROP> 20.86160 -1003.73066 256.28749 -1.09123 190.22385 DYNA INTERN> 75.49723 102.21643 0.00000 37.50675 42.86432 DYNA EXTERN> -179.98042 -1181.76713 0.00000 -148.47638 0.00000 DYNA PRESS> 0.00000 -126.81590 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 -1002.67027 237.50924 -1240.17951 287.65363 DYNA PROP> 20.61296 -1000.28286 244.33316 2.38741 493.64679 DYNA INTERN> 85.20204 115.73911 0.00000 36.88630 35.25165 DYNA EXTERN> -181.23481 -1182.63512 0.00000 -149.38868 0.00000 DYNA PRESS> 0.00000 -329.09786 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 -1003.12168 257.51539 -1260.63707 311.88360 DYNA PROP> 20.37671 -1000.30800 263.92478 2.81369 20.66261 DYNA INTERN> 82.04781 109.18218 0.00000 31.50203 28.76607 DYNA EXTERN> -185.25123 -1174.55333 0.00000 -152.33060 0.00000 DYNA PRESS> 0.00000 -13.77507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.12168 257.51539 -1260.63707 311.88360 DYNA PROP> 20.37671 -1002.19840 263.92478 0.92328 20.66261 DYNA INTERN> 82.04781 109.18218 0.00000 31.50203 28.76607 DYNA EXTERN> -185.25123 -1174.55333 0.00000 -152.33060 0.00000 DYNA PRESS> 0.00000 -13.77507 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 -1002.61645 245.08174 -1247.69818 296.82489 DYNA PROP> 20.98730 -1000.34350 251.77424 2.27294 497.40894 DYNA INTERN> 81.93928 120.62024 0.00000 36.79981 37.77135 DYNA EXTERN> -199.57080 -1172.27456 0.00000 -152.98349 0.00000 DYNA PRESS> 0.00000 -331.60596 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 -1002.33144 243.71789 -1246.04932 295.17309 DYNA PROP> 21.01675 -1000.32463 250.64795 2.00680 246.87965 DYNA INTERN> 87.52495 103.37633 0.00000 36.93660 34.20136 DYNA EXTERN> -178.55121 -1179.88433 0.00000 -149.65303 0.00000 DYNA PRESS> 0.00000 -164.58643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.67559 244.07007 -1246.74566 295.59963 AVER PROP> 21.07670 -1000.36479 251.00468 2.31080 241.05221 AVER INTERN> 80.59302 111.65475 0.00000 37.94362 35.04002 AVER EXTERN> -175.10344 -1185.61281 0.00000 -151.26083 0.00000 AVER PRESS> 0.00000 -160.70147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 772.00000 0.33555 8.53628 8.73685 10.33851 FLUC PROP> 0.56865 0.07730 8.32345 0.34969 275.37367 FLUC INTERN> 6.18472 7.20089 0.00000 4.07304 4.53806 FLUC EXTERN> 8.08451 7.74578 0.00000 1.35661 0.00000 FLUC PRESS> 0.00000 183.58245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69912604E-04 1.69912604E-04 E AT STEP 0 : -1000.4498 -1000.4498 CORR. COEFFICIENT : 0.63455873 0.63455873 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.33144 243.71789 -1246.04932 295.17309 DYNA PROP> 21.01675 -1002.17897 250.64795 0.15247 246.87965 DYNA INTERN> 87.52495 103.37633 0.00000 36.93660 34.20136 DYNA EXTERN> -178.55121 -1179.88433 0.00000 -149.65303 0.00000 DYNA PRESS> 0.00000 -164.58643 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 -1002.51026 250.84634 -1253.35660 303.80655 DYNA PROP> 20.88328 -1000.15215 257.59129 2.35811 241.31459 DYNA INTERN> 79.72733 109.96038 0.00000 41.91325 28.96929 DYNA EXTERN> -181.79202 -1185.76302 0.00000 -146.37181 0.00000 DYNA PRESS> 0.00000 -160.87639 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 -1002.71586 256.22491 -1258.94076 310.32067 DYNA PROP> 20.56599 -1000.11367 262.68799 2.60218 121.96576 DYNA INTERN> 76.54253 113.93195 0.00000 39.44764 29.37341 DYNA EXTERN> -183.39320 -1190.30799 0.00000 -144.53511 0.00000 DYNA PRESS> 0.00000 -81.31050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.71586 256.22491 -1258.94076 310.32067 DYNA PROP> 20.56599 -999.01556 262.68799 3.70029 121.96576 DYNA INTERN> 76.54253 113.93195 0.00000 39.44764 29.37341 DYNA EXTERN> -183.39320 -1190.30799 0.00000 -144.53511 0.00000 DYNA PRESS> 0.00000 -81.31050 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 -1002.35846 244.53146 -1246.88992 296.15844 DYNA PROP> 21.27092 -1000.16780 251.36698 2.19065 342.98254 DYNA INTERN> 86.85004 103.26240 0.00000 45.37056 37.42987 DYNA EXTERN> -186.07318 -1190.19325 0.00000 -143.53636 0.00000 DYNA PRESS> 0.00000 -228.65503 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 -1002.49815 250.15591 -1252.65406 302.97035 DYNA PROP> 20.79960 -1000.21680 256.74895 2.28134 80.78027 DYNA INTERN> 76.82295 111.18466 0.00000 37.84209 36.89483 DYNA EXTERN> -184.10876 -1187.17752 0.00000 -144.11231 0.00000 DYNA PRESS> 0.00000 -53.85352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.49815 250.15591 -1252.65406 302.97035 DYNA PROP> 20.79960 -1002.92903 256.74895 -0.43089 80.78027 DYNA INTERN> 76.82295 111.18466 0.00000 37.84209 36.89483 DYNA EXTERN> -184.10876 -1187.17752 0.00000 -144.11231 0.00000 DYNA PRESS> 0.00000 -53.85352 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 -1002.81371 253.09091 -1255.90463 306.52501 DYNA PROP> 20.13622 -1000.31773 259.44978 2.49598 541.51728 DYNA INTERN> 77.03696 104.88604 0.00000 37.15333 34.37440 DYNA EXTERN> -180.27846 -1180.04093 0.00000 -149.03595 0.00000 DYNA PRESS> 0.00000 -361.01152 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 -1002.90938 253.04575 -1255.95513 306.47031 DYNA PROP> 19.90105 -1000.31161 259.18198 2.59778 -90.70889 DYNA INTERN> 71.00523 109.97605 0.00000 30.74306 38.52168 DYNA EXTERN> -183.32665 -1170.01394 0.00000 -152.86055 0.00000 DYNA PRESS> 0.00000 60.47259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90938 253.04575 -1255.95513 306.47031 DYNA PROP> 19.90105 -999.50406 259.18198 3.40532 -90.70889 DYNA INTERN> 71.00523 109.97605 0.00000 30.74306 38.52168 DYNA EXTERN> -183.32665 -1170.01394 0.00000 -152.86055 0.00000 DYNA PRESS> 0.00000 60.47259 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 -1003.29147 261.42147 -1264.71293 316.61436 DYNA PROP> 19.49090 -1000.34907 267.63987 2.94240 653.53836 DYNA INTERN> 67.92110 120.34108 0.00000 34.08169 35.00260 DYNA EXTERN> -186.55892 -1185.20378 0.00000 -150.29672 0.00000 DYNA PRESS> 0.00000 -435.69224 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 -1002.16937 239.09383 -1241.26320 289.57278 DYNA PROP> 21.63279 -1000.25970 246.32608 1.90967 -91.55941 DYNA INTERN> 79.14727 116.26500 0.00000 41.07736 29.58607 DYNA EXTERN> -168.52229 -1192.89228 0.00000 -145.92433 0.00000 DYNA PRESS> 0.00000 61.03961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.16937 239.09383 -1241.26320 289.57278 DYNA PROP> 21.63279 -1001.44856 246.32608 0.72081 -91.55941 DYNA INTERN> 79.14727 116.26500 0.00000 41.07736 29.58607 DYNA EXTERN> -168.52229 -1192.89228 0.00000 -145.92433 0.00000 DYNA PRESS> 0.00000 61.03961 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 -1002.28255 237.68406 -1239.96661 287.86537 DYNA PROP> 21.60481 -1000.06767 244.74423 2.21489 331.39217 DYNA INTERN> 76.39765 116.63625 0.00000 42.08064 38.08946 DYNA EXTERN> -174.95935 -1190.74788 0.00000 -147.46339 0.00000 DYNA PRESS> 0.00000 -220.92811 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 -1002.83968 252.76046 -1255.60014 306.12479 DYNA PROP> 20.77552 -1000.18615 259.40625 2.65353 141.89268 DYNA INTERN> 76.23050 101.29435 0.00000 43.98879 32.38353 DYNA EXTERN> -168.83065 -1191.50962 0.00000 -149.15704 0.00000 DYNA PRESS> 0.00000 -94.59512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.49106 246.04601 -1248.53708 297.99275 AVER PROP> 20.92156 -1000.22766 252.83342 2.26340 252.93889 AVER INTERN> 79.70759 112.53161 0.00000 38.81854 35.34786 AVER EXTERN> -180.24213 -1187.24379 0.00000 -147.45675 0.00000 AVER PRESS> 0.00000 -168.62592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 774.00000 0.32138 8.57806 8.77076 10.38911 FLUC PROP> 0.55736 0.10556 8.40591 0.33736 248.82257 FLUC INTERN> 5.77780 7.40445 0.00000 3.97911 4.01136 FLUC EXTERN> 6.31338 6.66466 0.00000 2.88029 0.00000 FLUC PRESS> 0.00000 165.88171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.88339176E-05 -3.88339176E-05 E AT STEP 0 : -1000.2082 -1000.2082 CORR. COEFFICIENT : -0.10619439 -0.10619439 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.83968 252.76046 -1255.60014 306.12479 DYNA PROP> 20.77552 -1000.76705 259.40625 2.07263 141.89268 DYNA INTERN> 76.23050 101.29435 0.00000 43.98879 32.38353 DYNA EXTERN> -168.83065 -1191.50962 0.00000 -149.15704 0.00000 DYNA PRESS> 0.00000 -94.59512 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 -1002.81755 252.94942 -1255.76698 306.35365 DYNA PROP> 21.55473 -1000.20305 259.69652 2.61450 -32.48391 DYNA INTERN> 81.85326 101.57552 0.00000 36.18074 35.33013 DYNA EXTERN> -182.81602 -1178.17068 0.00000 -149.71993 0.00000 DYNA PRESS> 0.00000 21.65594 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 -1003.02865 234.03207 -1237.06071 283.44235 DYNA PROP> 20.66072 -1000.24666 240.86197 2.78198 149.67853 DYNA INTERN> 69.17935 126.70009 0.00000 47.05207 34.27407 DYNA EXTERN> -190.17470 -1175.58487 0.00000 -148.50674 0.00000 DYNA PRESS> 0.00000 -99.78569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.02865 234.03207 -1237.06071 283.44235 DYNA PROP> 20.66072 -1002.89159 240.86197 0.13706 149.67853 DYNA INTERN> 69.17935 126.70009 0.00000 47.05207 34.27407 DYNA EXTERN> -190.17470 -1175.58487 0.00000 -148.50674 0.00000 DYNA PRESS> 0.00000 -99.78569 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 -1003.00229 263.39210 -1266.39439 319.00104 DYNA PROP> 21.36860 -1000.28019 270.41954 2.72210 581.70135 DYNA INTERN> 83.78985 99.16462 0.00000 41.95608 28.29079 DYNA EXTERN> -181.48583 -1188.43073 0.00000 -149.67917 0.00000 DYNA PRESS> 0.00000 -387.80090 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 -1002.24569 225.61191 -1227.85760 273.24447 DYNA PROP> 21.93318 -1000.36581 233.26294 1.87988 76.56234 DYNA INTERN> 86.01902 116.54803 0.00000 36.98028 32.05926 DYNA EXTERN> -165.57549 -1184.30306 0.00000 -149.58563 0.00000 DYNA PRESS> 0.00000 -51.04156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.24569 225.61191 -1227.85760 273.24447 DYNA PROP> 21.93318 -1000.86891 233.26294 1.37678 76.56234 DYNA INTERN> 86.01902 116.54803 0.00000 36.98028 32.05926 DYNA EXTERN> -165.57549 -1184.30306 0.00000 -149.58563 0.00000 DYNA PRESS> 0.00000 -51.04156 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 -1002.43515 242.18624 -1244.62139 293.31807 DYNA PROP> 21.12932 -1000.27870 249.40006 2.15645 298.96588 DYNA INTERN> 79.05308 114.37527 0.00000 35.08368 41.89021 DYNA EXTERN> -179.14704 -1186.41164 0.00000 -149.46497 0.00000 DYNA PRESS> 0.00000 -199.31059 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 -1002.86918 241.28778 -1244.15696 292.22992 DYNA PROP> 19.61667 -1000.19246 247.89635 2.67672 441.29152 DYNA INTERN> 66.82357 123.51194 0.00000 35.88780 40.62290 DYNA EXTERN> -178.12465 -1180.24979 0.00000 -152.62873 0.00000 DYNA PRESS> 0.00000 -294.19434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.86918 241.28778 -1244.15696 292.22992 DYNA PROP> 19.61667 -999.51339 247.89635 3.35579 441.29152 DYNA INTERN> 66.82357 123.51194 0.00000 35.88780 40.62290 DYNA EXTERN> -178.12465 -1180.24979 0.00000 -152.62873 0.00000 DYNA PRESS> 0.00000 -294.19434 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 -1001.97230 240.31611 -1242.28841 291.05311 DYNA PROP> 21.46854 -1000.26360 247.85433 1.70869 -386.56443 DYNA INTERN> 78.60900 112.61881 0.00000 36.82260 35.33968 DYNA EXTERN> -173.29647 -1184.20156 0.00000 -148.18047 0.00000 DYNA PRESS> 0.00000 257.70962 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 -1002.40586 242.19511 -1244.60097 293.32882 DYNA PROP> 21.52452 -1000.26977 249.55456 2.13609 693.76663 DYNA INTERN> 77.27372 109.07949 0.00000 42.89617 47.80263 DYNA EXTERN> -184.88028 -1186.32929 0.00000 -150.44340 0.00000 DYNA PRESS> 0.00000 -462.51109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.40586 242.19511 -1244.60097 293.32882 DYNA PROP> 21.52452 -1000.74417 249.55456 1.66169 693.76663 DYNA INTERN> 77.27372 109.07949 0.00000 42.89617 47.80263 DYNA EXTERN> -184.88028 -1186.32929 0.00000 -150.44340 0.00000 DYNA PRESS> 0.00000 -462.51109 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 -1002.66076 249.46117 -1252.12193 302.12893 DYNA PROP> 20.39326 -1000.21159 256.38687 2.44918 191.88548 DYNA INTERN> 66.84423 119.37510 0.00000 42.12553 39.25538 DYNA EXTERN> -183.95498 -1189.06358 0.00000 -146.70360 0.00000 DYNA PRESS> 0.00000 -127.92366 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 -1002.95550 244.04147 -1246.99697 295.56499 DYNA PROP> 20.03357 -1000.16380 250.58330 2.79170 -221.39541 DYNA INTERN> 69.41086 118.63737 0.00000 40.76990 29.50212 DYNA EXTERN> -170.38162 -1188.68141 0.00000 -146.25419 0.00000 DYNA PRESS> 0.00000 147.59694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.59334 245.43272 -1248.02607 297.24997 AVER PROP> 21.10921 -1000.24904 252.46544 2.34430 248.90407 AVER INTERN> 79.53345 112.79308 0.00000 38.28348 36.41414 AVER EXTERN> -177.66178 -1188.23706 0.00000 -149.15137 0.00000 AVER PRESS> 0.00000 -165.93605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 776.00000 0.39375 8.61782 8.86596 10.43727 FLUC PROP> 0.69231 0.06173 8.38595 0.42552 236.06674 FLUC INTERN> 6.29058 7.10635 0.00000 4.51925 4.29480 FLUC EXTERN> 6.31820 7.02856 0.00000 1.67440 0.00000 FLUC PRESS> 0.00000 157.37783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10382708E-05 2.10382708E-05 E AT STEP 0 : -1000.2596 -1000.2596 CORR. COEFFICIENT : 9.83798865E-02 9.83798865E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.95550 244.04147 -1246.99697 295.56499 DYNA PROP> 20.03357 -1000.94445 250.58330 2.01105 -221.39541 DYNA INTERN> 69.41086 118.63737 0.00000 40.76990 29.50212 DYNA EXTERN> -170.38162 -1188.68141 0.00000 -146.25419 0.00000 DYNA PRESS> 0.00000 147.59694 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 -1002.39376 245.11602 -1247.50979 296.86641 DYNA PROP> 21.73454 -1000.26880 252.48883 2.12497 553.73458 DYNA INTERN> 76.28112 122.70302 0.00000 31.64171 36.03424 DYNA EXTERN> -182.58126 -1181.06115 0.00000 -150.52746 0.00000 DYNA PRESS> 0.00000 -369.15639 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 -1002.85594 264.25753 -1267.11347 320.04919 DYNA PROP> 20.34116 -1000.33722 271.21020 2.51872 751.98218 DYNA INTERN> 67.96905 113.86845 0.00000 42.25957 35.03111 DYNA EXTERN> -194.45506 -1178.40149 0.00000 -153.38510 0.00000 DYNA PRESS> 0.00000 -501.32146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.85594 264.25753 -1267.11347 320.04919 DYNA PROP> 20.34116 -1001.71003 271.21020 1.14591 751.98218 DYNA INTERN> 67.96905 113.86845 0.00000 42.25957 35.03111 DYNA EXTERN> -194.45506 -1178.40149 0.00000 -153.38510 0.00000 DYNA PRESS> 0.00000 -501.32146 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 -1001.68081 237.28089 -1238.96171 287.37708 DYNA PROP> 22.36402 -1000.18836 245.46117 1.49245 18.99913 DYNA INTERN> 82.73836 111.89052 0.00000 34.01283 41.26781 DYNA EXTERN> -174.90716 -1188.36659 0.00000 -145.59748 0.00000 DYNA PRESS> 0.00000 -12.66609 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 -1002.36697 251.29845 -1253.66542 304.35411 DYNA PROP> 21.30099 -1000.14582 258.43981 2.22116 325.85717 DYNA INTERN> 75.54537 113.61223 0.00000 34.50967 32.98908 DYNA EXTERN> -180.78235 -1181.82363 0.00000 -147.71580 0.00000 DYNA PRESS> 0.00000 -217.23811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36697 251.29845 -1253.66542 304.35411 DYNA PROP> 21.30099 -998.39408 258.43981 3.97289 325.85717 DYNA INTERN> 75.54537 113.61223 0.00000 34.50967 32.98908 DYNA EXTERN> -180.78235 -1181.82363 0.00000 -147.71580 0.00000 DYNA PRESS> 0.00000 -217.23811 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 -1001.82440 232.98905 -1234.81345 282.17912 DYNA PROP> 22.27718 -1000.18042 240.71753 1.64398 184.51052 DYNA INTERN> 82.49270 102.57253 0.00000 44.01394 41.92447 DYNA EXTERN> -171.27318 -1188.71162 0.00000 -145.83229 0.00000 DYNA PRESS> 0.00000 -123.00701 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 -1002.84104 250.54115 -1253.38219 303.43692 DYNA PROP> 20.66373 -1000.19734 257.24568 2.64370 293.24182 DYNA INTERN> 77.64203 108.66304 0.00000 41.41822 38.07860 DYNA EXTERN> -182.38117 -1187.99004 0.00000 -148.81286 0.00000 DYNA PRESS> 0.00000 -195.49455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.84104 250.54115 -1253.38219 303.43692 DYNA PROP> 20.66373 -1000.36330 257.24568 2.47774 293.24182 DYNA INTERN> 77.64203 108.66304 0.00000 41.41822 38.07860 DYNA EXTERN> -182.38117 -1187.99004 0.00000 -148.81286 0.00000 DYNA PRESS> 0.00000 -195.49455 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 -1002.65819 242.42714 -1245.08534 293.60984 DYNA PROP> 20.36479 -1000.21585 249.40644 2.44235 62.73768 DYNA INTERN> 69.79466 122.86771 0.00000 34.17530 39.36255 DYNA EXTERN> -178.40189 -1183.05278 0.00000 -149.83090 0.00000 DYNA PRESS> 0.00000 -41.82512 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 -1002.55532 235.85652 -1238.41184 285.65199 DYNA PROP> 21.18991 -1000.33647 242.93012 2.21885 41.03920 DYNA INTERN> 80.78499 119.61021 0.00000 45.36947 37.83539 DYNA EXTERN> -190.40953 -1181.12731 0.00000 -150.47507 0.00000 DYNA PRESS> 0.00000 -27.35947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.55532 235.85652 -1238.41184 285.65199 DYNA PROP> 21.18991 -1000.21559 242.93012 2.33973 41.03920 DYNA INTERN> 80.78499 119.61021 0.00000 45.36947 37.83539 DYNA EXTERN> -190.40953 -1181.12731 0.00000 -150.47507 0.00000 DYNA PRESS> 0.00000 -27.35947 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 -1003.14034 250.03750 -1253.17784 302.82694 DYNA PROP> 20.01179 -1000.10229 256.55241 3.03804 -138.23339 DYNA INTERN> 68.75996 119.45442 0.00000 43.01794 39.26304 DYNA EXTERN> -167.71687 -1210.41246 0.00000 -145.54388 0.00000 DYNA PRESS> 0.00000 92.15559 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 -1002.92938 241.12217 -1244.05156 292.02936 DYNA PROP> 21.20472 -1000.21229 248.00671 2.71709 73.87841 DYNA INTERN> 80.40735 104.38683 0.00000 36.47762 35.79109 DYNA EXTERN> -165.44586 -1185.72203 0.00000 -149.94656 0.00000 DYNA PRESS> 0.00000 -49.25227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.57959 245.02934 -1247.60893 296.76143 AVER PROP> 21.23380 -1000.22051 252.10686 2.35908 254.76299 AVER INTERN> 77.97387 112.97463 0.00000 39.20710 36.78952 AVER EXTERN> -178.78887 -1187.07178 0.00000 -148.69340 0.00000 AVER PRESS> 0.00000 -169.84199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 778.00000 0.36990 8.82091 9.05927 10.68323 FLUC PROP> 0.62710 0.07421 8.61183 0.39840 267.69268 FLUC INTERN> 6.06368 6.98826 0.00000 4.21548 4.43281 FLUC EXTERN> 7.02537 7.54528 0.00000 2.40246 0.00000 FLUC PRESS> 0.00000 178.46179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38892986E-05 -1.38892986E-05 E AT STEP 0 : -1000.2136 -1000.2136 CORR. COEFFICIENT : -5.40325394E-02 -5.40325394E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.92938 241.12217 -1244.05156 292.02936 DYNA PROP> 21.20472 -1000.71736 248.00671 2.21203 73.87841 DYNA INTERN> 80.40735 104.38683 0.00000 36.47762 35.79109 DYNA EXTERN> -165.44586 -1185.72203 0.00000 -149.94656 0.00000 DYNA PRESS> 0.00000 -49.25227 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 -1002.28324 234.41714 -1236.70038 283.90871 DYNA PROP> 21.55651 -1000.18130 241.79976 2.10195 453.95786 DYNA INTERN> 78.53569 116.77274 0.00000 38.25809 38.17054 DYNA EXTERN> -180.57202 -1175.52905 0.00000 -152.33637 0.00000 DYNA PRESS> 0.00000 -302.63857 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 -1003.32231 251.61802 -1254.94033 304.74115 DYNA PROP> 19.99579 -1000.02370 257.93189 3.29861 278.70711 DYNA INTERN> 79.98214 109.29487 0.00000 37.39350 32.81926 DYNA EXTERN> -177.41646 -1186.89317 0.00000 -150.12047 0.00000 DYNA PRESS> 0.00000 -185.80474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.32231 251.61802 -1254.94033 304.74115 DYNA PROP> 19.99579 -1001.94312 257.93189 1.37919 278.70711 DYNA INTERN> 79.98214 109.29487 0.00000 37.39350 32.81926 DYNA EXTERN> -177.41646 -1186.89317 0.00000 -150.12047 0.00000 DYNA PRESS> 0.00000 -185.80474 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 -1002.95472 250.69820 -1253.65292 303.62713 DYNA PROP> 20.15550 -1000.08252 257.34453 2.87220 189.79716 DYNA INTERN> 68.23624 122.80933 0.00000 29.44091 41.46811 DYNA EXTERN> -172.11833 -1192.96803 0.00000 -150.52116 0.00000 DYNA PRESS> 0.00000 -126.53144 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 -1002.80378 245.08575 -1247.88953 296.82975 DYNA PROP> 20.85846 -1000.05757 251.81453 2.74621 -86.80947 DYNA INTERN> 74.84304 114.03314 0.00000 38.83551 34.62536 DYNA EXTERN> -162.00378 -1199.76308 0.00000 -148.45972 0.00000 DYNA PRESS> 0.00000 57.87298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.80378 245.08575 -1247.88953 296.82975 DYNA PROP> 20.85846 -1002.97890 251.81453 -0.17512 -86.80947 DYNA INTERN> 74.84304 114.03314 0.00000 38.83551 34.62536 DYNA EXTERN> -162.00378 -1199.76308 0.00000 -148.45972 0.00000 DYNA PRESS> 0.00000 57.87298 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 -1003.05585 243.32067 -1246.37651 294.69201 DYNA PROP> 20.44639 -1000.20053 249.77617 2.85532 564.72404 DYNA INTERN> 75.29702 103.43471 0.00000 43.82126 38.13327 DYNA EXTERN> -159.83762 -1193.48815 0.00000 -153.73700 0.00000 DYNA PRESS> 0.00000 -376.48270 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 -1003.04395 260.35329 -1263.39724 315.32066 DYNA PROP> 20.17778 -1000.25695 266.76563 2.78700 259.60876 DYNA INTERN> 70.69720 104.43104 0.00000 38.47219 31.96066 DYNA EXTERN> -179.19982 -1173.11892 0.00000 -156.63958 0.00000 DYNA PRESS> 0.00000 -173.07251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.04395 260.35329 -1263.39724 315.32066 DYNA PROP> 20.17778 -1003.62971 266.76563 -0.58576 259.60876 DYNA INTERN> 70.69720 104.43104 0.00000 38.47219 31.96066 DYNA EXTERN> -179.19982 -1173.11892 0.00000 -156.63958 0.00000 DYNA PRESS> 0.00000 -173.07251 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 -1002.45267 247.78985 -1250.24252 300.10475 DYNA PROP> 21.47245 -1000.24771 254.84600 2.20496 221.40997 DYNA INTERN> 76.32438 105.23338 0.00000 37.05123 30.39540 DYNA EXTERN> -167.11935 -1178.82246 0.00000 -153.30510 0.00000 DYNA PRESS> 0.00000 -147.60665 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 -1002.66755 247.49900 -1250.16655 299.75250 DYNA PROP> 21.45106 -1000.25047 254.36866 2.41707 300.45125 DYNA INTERN> 76.62171 105.51924 0.00000 33.58355 35.55140 DYNA EXTERN> -158.44985 -1192.09677 0.00000 -150.89583 0.00000 DYNA PRESS> 0.00000 -200.30083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66755 247.49900 -1250.16655 299.75250 DYNA PROP> 21.45106 -999.04396 254.36866 3.62359 300.45125 DYNA INTERN> 76.62171 105.51924 0.00000 33.58355 35.55140 DYNA EXTERN> -158.44985 -1192.09677 0.00000 -150.89583 0.00000 DYNA PRESS> 0.00000 -200.30083 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 -1002.65898 242.49877 -1245.15775 293.69659 DYNA PROP> 21.10421 -1000.22660 249.14068 2.43238 587.76915 DYNA INTERN> 88.54536 104.37001 0.00000 44.08986 40.37582 DYNA EXTERN> -184.20279 -1188.67661 0.00000 -149.65941 0.00000 DYNA PRESS> 0.00000 -391.84610 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 -1002.45754 253.98352 -1256.44106 307.60607 DYNA PROP> 20.59034 -1000.06115 260.63748 2.39639 158.35663 DYNA INTERN> 72.18388 98.55355 0.00000 43.62893 39.68511 DYNA EXTERN> -171.59530 -1193.79741 0.00000 -145.09983 0.00000 DYNA PRESS> 0.00000 -105.57109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.51294 243.46885 -1245.98180 294.87148 AVER PROP> 21.11037 -1000.17359 250.48739 2.33935 254.32421 AVER INTERN> 76.58370 112.56786 0.00000 38.14466 36.47769 AVER EXTERN> -172.55966 -1185.86874 0.00000 -151.32731 0.00000 AVER PRESS> 0.00000 -169.54947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 780.00000 0.37565 8.36543 8.60306 10.13159 FLUC PROP> 0.60403 0.09140 8.14111 0.40268 249.73031 FLUC INTERN> 5.91590 8.13898 0.00000 4.42667 4.21614 FLUC EXTERN> 8.01205 8.23840 0.00000 2.55782 0.00000 FLUC PRESS> 0.00000 166.48687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31591479E-04 -1.31591479E-04 E AT STEP 0 : -1000.1077 -1000.1077 CORR. COEFFICIENT : -0.41563608 -0.41563608 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.45754 253.98352 -1256.44106 307.60607 DYNA PROP> 20.59034 -1000.56763 260.63748 1.88991 158.35663 DYNA INTERN> 72.18388 98.55355 0.00000 43.62893 39.68511 DYNA EXTERN> -171.59530 -1193.79741 0.00000 -145.09983 0.00000 DYNA PRESS> 0.00000 -105.57109 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 -1002.00167 236.18276 -1238.18443 286.04711 DYNA PROP> 21.62064 -1000.13754 243.22361 1.86413 341.97546 DYNA INTERN> 77.49264 114.49907 0.00000 38.25511 35.23168 DYNA EXTERN> -174.16224 -1186.95702 0.00000 -142.54369 0.00000 DYNA PRESS> 0.00000 -227.98364 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 -1002.35340 238.09967 -1240.45307 288.36872 DYNA PROP> 21.06729 -1000.15003 244.76863 2.20337 378.41357 DYNA INTERN> 76.67433 118.33976 0.00000 44.65972 38.07828 DYNA EXTERN> -184.51884 -1187.17051 0.00000 -146.51581 0.00000 DYNA PRESS> 0.00000 -252.27571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.35340 238.09967 -1240.45307 288.36872 DYNA PROP> 21.06729 -998.33414 244.76863 4.01925 378.41357 DYNA INTERN> 76.67433 118.33976 0.00000 44.65972 38.07828 DYNA EXTERN> -184.51884 -1187.17051 0.00000 -146.51581 0.00000 DYNA PRESS> 0.00000 -252.27571 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 -1003.16358 270.48760 -1273.65118 327.59459 DYNA PROP> 19.58469 -1000.05685 276.29172 3.10673 9.27101 DYNA INTERN> 62.27397 99.97662 0.00000 39.64531 37.74763 DYNA EXTERN> -172.78854 -1194.87191 0.00000 -145.63426 0.00000 DYNA PRESS> 0.00000 -6.18067 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 -1002.43593 243.53604 -1245.97197 294.95285 DYNA PROP> 20.94786 -1000.27051 250.14955 2.16542 -154.89882 DYNA INTERN> 74.93755 110.18923 0.00000 40.29087 39.50799 DYNA EXTERN> -169.17764 -1194.34159 0.00000 -147.37837 0.00000 DYNA PRESS> 0.00000 103.26588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.43593 243.53604 -1245.97197 294.95285 DYNA PROP> 20.94786 -1001.53892 250.14955 0.89701 -154.89882 DYNA INTERN> 74.93755 110.18923 0.00000 40.29087 39.50799 DYNA EXTERN> -169.17764 -1194.34159 0.00000 -147.37837 0.00000 DYNA PRESS> 0.00000 103.26588 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 -1002.70984 247.36332 -1250.07317 299.58817 DYNA PROP> 21.11478 -1000.28500 253.96088 2.42484 301.76663 DYNA INTERN> 85.36030 95.70569 0.00000 41.97813 32.51820 DYNA EXTERN> -168.29113 -1187.53479 0.00000 -149.80956 0.00000 DYNA PRESS> 0.00000 -201.17776 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 -1001.94135 250.03256 -1251.97391 302.82095 DYNA PROP> 21.44327 -1000.22898 257.17537 1.71238 -196.63183 DYNA INTERN> 75.15380 110.42980 0.00000 35.44463 36.33335 DYNA EXTERN> -175.60965 -1185.06502 0.00000 -148.66082 0.00000 DYNA PRESS> 0.00000 131.08789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.94135 250.03256 -1251.97391 302.82095 DYNA PROP> 21.44327 -999.27277 257.17537 2.66858 -196.63183 DYNA INTERN> 75.15380 110.42980 0.00000 35.44463 36.33335 DYNA EXTERN> -175.60965 -1185.06502 0.00000 -148.66082 0.00000 DYNA PRESS> 0.00000 131.08789 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 -1002.75120 243.55332 -1246.30451 294.97378 DYNA PROP> 20.58216 -1000.05747 250.02768 2.69372 727.47674 DYNA INTERN> 78.00952 122.42514 0.00000 43.86056 35.69426 DYNA EXTERN> -190.76623 -1189.01126 0.00000 -146.51650 0.00000 DYNA PRESS> 0.00000 -484.98450 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 -1002.47301 249.96581 -1252.43882 302.74012 DYNA PROP> 20.29675 -1000.15057 256.48601 2.32244 262.22466 DYNA INTERN> 68.86733 131.63757 0.00000 35.89391 34.84785 DYNA EXTERN> -184.81038 -1187.51784 0.00000 -151.35725 0.00000 DYNA PRESS> 0.00000 -174.81644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.47301 249.96581 -1252.43882 302.74012 DYNA PROP> 20.29675 -999.82806 256.48601 2.64494 262.22466 DYNA INTERN> 68.86733 131.63757 0.00000 35.89391 34.84785 DYNA EXTERN> -184.81038 -1187.51784 0.00000 -151.35725 0.00000 DYNA PRESS> 0.00000 -174.81644 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 -1003.02316 264.26289 -1267.28605 320.05568 DYNA PROP> 20.25372 -1000.12462 270.49515 2.89854 625.77741 DYNA INTERN> 75.61806 103.16655 0.00000 35.25726 32.11825 DYNA EXTERN> -172.83769 -1189.27947 0.00000 -151.32900 0.00000 DYNA PRESS> 0.00000 -417.18494 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 -1001.94726 242.99715 -1244.94440 294.30019 DYNA PROP> 21.42727 -1000.12386 250.12592 1.82339 381.18932 DYNA INTERN> 83.01867 111.67521 0.00000 40.73118 32.78033 DYNA EXTERN> -182.66948 -1179.90158 0.00000 -150.57874 0.00000 DYNA PRESS> 0.00000 -254.12621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.39306 242.87851 -1245.27157 294.15650 AVER PROP> 20.80181 -1000.16402 249.56751 2.22904 246.71744 AVER INTERN> 77.12013 112.02571 0.00000 40.47774 36.74652 AVER EXTERN> -175.86783 -1188.16641 0.00000 -147.60743 0.00000 AVER PRESS> 0.00000 -164.47830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 782.00000 0.37176 7.89456 8.13690 9.56130 FLUC PROP> 0.63192 0.07636 7.66405 0.40023 309.42163 FLUC INTERN> 5.93924 6.97048 0.00000 5.03616 4.37656 FLUC EXTERN> 7.10081 5.65377 0.00000 2.85198 0.00000 FLUC PRESS> 0.00000 206.28109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.07404721E-05 -2.07404721E-05 E AT STEP 0 : -1000.1536 -1000.1536 CORR. COEFFICIENT : -7.84039967E-02 -7.84039967E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.94726 242.99715 -1244.94440 294.30019 DYNA PROP> 21.42727 -1000.78392 250.12592 1.16333 381.18932 DYNA INTERN> 83.01867 111.67521 0.00000 40.73118 32.78033 DYNA EXTERN> -182.66948 -1179.90158 0.00000 -150.57874 0.00000 DYNA PRESS> 0.00000 -254.12621 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 -1002.19311 252.10780 -1254.30091 305.33433 DYNA PROP> 21.29560 -1000.13814 259.14678 2.05497 -124.61161 DYNA INTERN> 69.86537 116.80055 0.00000 43.47475 34.92688 DYNA EXTERN> -184.24588 -1186.24942 0.00000 -148.87315 0.00000 DYNA PRESS> 0.00000 83.07441 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 -1001.96374 237.49510 -1239.45884 287.63651 DYNA PROP> 21.93923 -1000.08870 244.80595 1.87503 167.24038 DYNA INTERN> 80.25406 120.61726 0.00000 38.13139 34.41528 DYNA EXTERN> -179.89925 -1184.66684 0.00000 -148.31074 0.00000 DYNA PRESS> 0.00000 -111.49358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96374 237.49510 -1239.45884 287.63651 DYNA PROP> 21.93923 -1000.02722 244.80595 1.93652 167.24038 DYNA INTERN> 80.25406 120.61726 0.00000 38.13139 34.41528 DYNA EXTERN> -179.89925 -1184.66684 0.00000 -148.31074 0.00000 DYNA PRESS> 0.00000 -111.49358 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 -1002.21134 238.58744 -1240.79878 288.95948 DYNA PROP> 21.29206 -1000.06796 245.64509 2.14338 175.04568 DYNA INTERN> 78.61429 114.63575 0.00000 42.13553 37.47301 DYNA EXTERN> -171.64974 -1194.84347 0.00000 -147.16415 0.00000 DYNA PRESS> 0.00000 -116.69712 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 -1002.29954 241.70887 -1244.00841 292.73992 DYNA PROP> 20.47481 -1000.13331 248.82113 2.16623 159.70854 DYNA INTERN> 76.12911 115.14791 0.00000 37.71040 37.31501 DYNA EXTERN> -177.64605 -1184.00737 0.00000 -148.65742 0.00000 DYNA PRESS> 0.00000 -106.47236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.29954 241.70887 -1244.00841 292.73992 DYNA PROP> 20.47481 -1001.85604 248.82113 0.44351 159.70854 DYNA INTERN> 76.12911 115.14791 0.00000 37.71040 37.31501 DYNA EXTERN> -177.64605 -1184.00737 0.00000 -148.65742 0.00000 DYNA PRESS> 0.00000 -106.47236 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 -1002.00226 243.83853 -1245.84079 295.31921 DYNA PROP> 21.72549 -1000.20861 251.29459 1.79365 305.10414 DYNA INTERN> 79.31775 128.63663 0.00000 36.12445 38.42667 DYNA EXTERN> -184.70358 -1190.41914 0.00000 -153.22357 0.00000 DYNA PRESS> 0.00000 -203.40276 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 -1002.24424 239.76900 -1242.01324 290.39050 DYNA PROP> 21.45327 -1000.18965 247.14012 2.05459 482.49617 DYNA INTERN> 77.58943 110.30143 0.00000 44.83459 40.25479 DYNA EXTERN> -175.25192 -1184.25122 0.00000 -155.49034 0.00000 DYNA PRESS> 0.00000 -321.66412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.24424 239.76900 -1242.01324 290.39050 DYNA PROP> 21.45327 -1000.39541 247.14012 1.84882 482.49617 DYNA INTERN> 77.58943 110.30143 0.00000 44.83459 40.25479 DYNA EXTERN> -175.25192 -1184.25122 0.00000 -155.49034 0.00000 DYNA PRESS> 0.00000 -321.66412 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 -1003.09001 257.64743 -1260.73744 312.04353 DYNA PROP> 20.27155 -1000.28049 264.28493 2.80952 582.18842 DYNA INTERN> 69.86848 121.84947 0.00000 39.31685 36.57410 DYNA EXTERN> -187.93180 -1187.47248 0.00000 -152.94206 0.00000 DYNA PRESS> 0.00000 -388.12561 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 -1002.97842 261.71349 -1264.69191 316.96804 DYNA PROP> 20.44896 -1000.12303 268.30715 2.85538 -15.21247 DYNA INTERN> 71.15059 98.20591 0.00000 39.94298 33.56631 DYNA EXTERN> -175.01418 -1183.93272 0.00000 -148.61079 0.00000 DYNA PRESS> 0.00000 10.14165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.97842 261.71349 -1264.69191 316.96804 DYNA PROP> 20.44896 -998.30676 268.30715 4.67166 -15.21247 DYNA INTERN> 71.15059 98.20591 0.00000 39.94298 33.56631 DYNA EXTERN> -175.01418 -1183.93272 0.00000 -148.61079 0.00000 DYNA PRESS> 0.00000 10.14165 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 -1002.48992 238.25146 -1240.74138 288.55256 DYNA PROP> 21.83589 -1000.15271 245.38235 2.33722 211.73856 DYNA INTERN> 83.16310 113.04364 0.00000 36.91972 33.22134 DYNA EXTERN> -169.01940 -1191.71263 0.00000 -146.35716 0.00000 DYNA PRESS> 0.00000 -141.15904 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 -1002.44177 233.94071 -1236.38248 283.33169 DYNA PROP> 21.60227 -1000.14360 240.96245 2.29817 432.58144 DYNA INTERN> 85.58292 121.23686 0.00000 39.25213 34.04433 DYNA EXTERN> -184.34981 -1182.79829 0.00000 -149.35063 0.00000 DYNA PRESS> 0.00000 -288.38763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.46350 245.60306 -1248.06657 297.45628 AVER PROP> 21.14817 -1000.13403 252.58878 2.32947 251.86891 AVER INTERN> 79.69078 110.30768 0.00000 39.89970 36.79252 AVER EXTERN> -177.85299 -1186.87328 0.00000 -150.03097 0.00000 AVER PRESS> 0.00000 -167.91261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 784.00000 0.35645 8.26324 8.48409 10.00783 FLUC PROP> 0.59320 0.07335 8.05184 0.37876 264.33007 FLUC INTERN> 6.11839 6.75127 0.00000 4.45889 4.42385 FLUC EXTERN> 6.81050 6.68891 0.00000 2.64962 0.00000 FLUC PRESS> 0.00000 176.22005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17545136E-04 -1.17545136E-04 E AT STEP 0 : -1000.0752 -1000.0752 CORR. COEFFICIENT : -0.46257929 -0.46257929 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.44177 233.94071 -1236.38248 283.33169 DYNA PROP> 21.60227 -999.21716 240.96245 3.22461 432.58144 DYNA INTERN> 85.58292 121.23686 0.00000 39.25213 34.04433 DYNA EXTERN> -184.34981 -1182.79829 0.00000 -149.35063 0.00000 DYNA PRESS> 0.00000 -288.38763 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 -1002.92002 246.00399 -1248.92401 297.94185 DYNA PROP> 20.59884 -1000.13052 252.67602 2.78950 356.98833 DYNA INTERN> 75.13738 115.12376 0.00000 33.65331 38.41451 DYNA EXTERN> -172.45229 -1189.01253 0.00000 -149.78815 0.00000 DYNA PRESS> 0.00000 -237.99222 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 -1002.11377 231.59230 -1233.70607 280.48747 DYNA PROP> 21.40597 -1000.22776 239.05313 1.88601 209.27872 DYNA INTERN> 81.66078 115.86731 0.00000 34.72809 44.47717 DYNA EXTERN> -182.20671 -1172.98075 0.00000 -155.25194 0.00000 DYNA PRESS> 0.00000 -139.51915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.11377 231.59230 -1233.70607 280.48747 DYNA PROP> 21.40597 -1000.48043 239.05313 1.63335 209.27872 DYNA INTERN> 81.66078 115.86731 0.00000 34.72809 44.47717 DYNA EXTERN> -182.20671 -1172.98075 0.00000 -155.25194 0.00000 DYNA PRESS> 0.00000 -139.51915 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 -1002.04958 236.63545 -1238.68503 286.59537 DYNA PROP> 21.10264 -1000.15169 244.13361 1.89789 136.74092 DYNA INTERN> 71.18161 119.55212 0.00000 42.27411 40.82977 DYNA EXTERN> -169.95029 -1190.80868 0.00000 -151.76367 0.00000 DYNA PRESS> 0.00000 -91.16062 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 -1002.52104 239.13476 -1241.65580 289.62234 DYNA PROP> 20.73324 -1000.03166 246.09635 2.48938 316.05394 DYNA INTERN> 82.07547 115.34295 0.00000 31.02359 34.26454 DYNA EXTERN> -155.26797 -1198.46913 0.00000 -150.62524 0.00000 DYNA PRESS> 0.00000 -210.70263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.52104 239.13476 -1241.65580 289.62234 DYNA PROP> 20.73324 -998.50796 246.09635 4.01308 316.05394 DYNA INTERN> 82.07547 115.34295 0.00000 31.02359 34.26454 DYNA EXTERN> -155.26797 -1198.46913 0.00000 -150.62524 0.00000 DYNA PRESS> 0.00000 -210.70263 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 -1002.57065 267.55761 -1270.12827 324.04601 DYNA PROP> 20.45439 -1000.00086 274.34812 2.56979 386.83721 DYNA INTERN> 71.31038 107.91906 0.00000 34.91336 32.78738 DYNA EXTERN> -187.07699 -1177.34702 0.00000 -152.63443 0.00000 DYNA PRESS> 0.00000 -257.89148 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 -1002.18589 241.03324 -1243.21913 291.92165 DYNA PROP> 20.95007 -1000.07941 247.90598 2.10649 104.18474 DYNA INTERN> 87.27928 100.39824 0.00000 39.09345 33.57137 DYNA EXTERN> -176.16663 -1172.73203 0.00000 -154.66283 0.00000 DYNA PRESS> 0.00000 -69.45650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.18589 241.03324 -1243.21913 291.92165 DYNA PROP> 20.95007 -1001.61000 247.90598 0.57589 104.18474 DYNA INTERN> 87.27928 100.39824 0.00000 39.09345 33.57137 DYNA EXTERN> -176.16663 -1172.73203 0.00000 -154.66283 0.00000 DYNA PRESS> 0.00000 -69.45650 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 -1002.23092 246.08704 -1248.31796 298.04244 DYNA PROP> 20.88732 -1000.14457 252.84883 2.08635 -435.45312 DYNA INTERN> 82.44704 103.15181 0.00000 35.77613 31.45935 DYNA EXTERN> -159.82384 -1189.72076 0.00000 -151.60768 0.00000 DYNA PRESS> 0.00000 290.30208 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 -1001.95883 233.08876 -1235.04760 282.29988 DYNA PROP> 20.83405 -1000.16285 240.32483 1.79598 -175.40360 DYNA INTERN> 73.51901 112.16058 0.00000 40.52225 47.65520 DYNA EXTERN> -172.95442 -1183.71713 0.00000 -152.23310 0.00000 DYNA PRESS> 0.00000 116.93573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.95883 233.08876 -1235.04760 282.29988 DYNA PROP> 20.83405 -999.86334 240.32483 2.09550 -175.40360 DYNA INTERN> 73.51901 112.16058 0.00000 40.52225 47.65520 DYNA EXTERN> -172.95442 -1183.71713 0.00000 -152.23310 0.00000 DYNA PRESS> 0.00000 116.93573 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 -1002.57139 245.16901 -1247.74040 296.93059 DYNA PROP> 20.30168 -1000.04820 251.82551 2.52319 262.88389 DYNA INTERN> 72.36419 123.24254 0.00000 34.70288 32.63075 DYNA EXTERN> -180.16121 -1179.42356 0.00000 -151.09599 0.00000 DYNA PRESS> 0.00000 -175.25593 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 -1001.91267 246.10046 -1248.01314 298.05869 DYNA PROP> 21.50865 -1000.03355 253.27448 1.87912 206.05727 DYNA INTERN> 78.13912 105.36243 0.00000 39.39915 38.57780 DYNA EXTERN> -174.67578 -1185.83806 0.00000 -148.97779 0.00000 DYNA PRESS> 0.00000 -137.37151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.39843 244.59564 -1246.99408 296.23617 AVER PROP> 20.93271 -1000.09014 251.52257 2.30829 253.92994 AVER INTERN> 79.74891 109.84887 0.00000 39.15018 36.27155 AVER EXTERN> -177.63101 -1182.59457 0.00000 -151.78802 0.00000 AVER PRESS> 0.00000 -169.28663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 786.00000 0.34647 8.62799 8.86097 10.44958 FLUC PROP> 0.61603 0.06087 8.42809 0.36965 277.07459 FLUC INTERN> 6.14600 7.04498 0.00000 3.92922 4.28807 FLUC EXTERN> 6.97936 6.54810 0.00000 1.93514 0.00000 FLUC PRESS> 0.00000 184.71639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.17274324E-05 6.17274324E-05 E AT STEP 0 : -1000.1210 -1000.1210 CORR. COEFFICIENT : 0.29274735 0.29274735 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.91267 246.10046 -1248.01314 298.05869 DYNA PROP> 21.50865 -999.99815 253.27448 1.91452 206.05727 DYNA INTERN> 78.13912 105.36243 0.00000 39.39915 38.57780 DYNA EXTERN> -174.67578 -1185.83806 0.00000 -148.97779 0.00000 DYNA PRESS> 0.00000 -137.37151 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 -1002.46111 249.24226 -1251.70337 301.86381 DYNA PROP> 20.87698 -1000.02346 256.09436 2.43764 128.59082 DYNA INTERN> 76.87826 109.00024 0.00000 35.61906 39.30352 DYNA EXTERN> -180.19629 -1183.31616 0.00000 -148.99200 0.00000 DYNA PRESS> 0.00000 -85.72721 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 -1002.83000 260.18402 -1263.01402 315.11565 DYNA PROP> 20.19427 -1000.07493 266.72596 2.75507 -161.23575 DYNA INTERN> 67.03472 102.45881 0.00000 38.83194 40.48993 DYNA EXTERN> -177.36625 -1185.19909 0.00000 -149.26408 0.00000 DYNA PRESS> 0.00000 107.49050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.83000 260.18402 -1263.01402 315.11565 DYNA PROP> 20.19427 -1000.60412 266.72596 2.22588 -161.23575 DYNA INTERN> 67.03472 102.45881 0.00000 38.83194 40.48993 DYNA EXTERN> -177.36625 -1185.19909 0.00000 -149.26408 0.00000 DYNA PRESS> 0.00000 107.49050 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 -1002.49554 247.12743 -1249.62298 299.30248 DYNA PROP> 21.94133 -1000.06342 254.24135 2.43212 408.37126 DYNA INTERN> 83.66060 113.86884 0.00000 40.65124 34.70028 DYNA EXTERN> -181.27197 -1192.84685 0.00000 -148.38512 0.00000 DYNA PRESS> 0.00000 -272.24751 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 -1002.00756 235.91394 -1237.92150 285.72153 DYNA PROP> 21.78492 -1000.19402 243.43659 1.81354 368.58233 DYNA INTERN> 82.98730 114.22429 0.00000 44.82264 34.11373 DYNA EXTERN> -182.73399 -1179.88882 0.00000 -151.44664 0.00000 DYNA PRESS> 0.00000 -245.72155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.00756 235.91394 -1237.92150 285.72153 DYNA PROP> 21.78492 -999.81399 243.43659 2.19356 368.58233 DYNA INTERN> 82.98730 114.22429 0.00000 44.82264 34.11373 DYNA EXTERN> -182.73399 -1179.88882 0.00000 -151.44664 0.00000 DYNA PRESS> 0.00000 -245.72155 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 -1002.98749 253.27960 -1256.26710 306.75354 DYNA PROP> 20.43569 -1000.05554 259.80657 2.93195 133.52029 DYNA INTERN> 71.66534 105.59050 0.00000 43.39562 35.08134 DYNA EXTERN> -179.65238 -1182.28468 0.00000 -150.06283 0.00000 DYNA PRESS> 0.00000 -89.01353 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 -1002.74252 244.17041 -1246.91293 295.72115 DYNA PROP> 20.50005 -1000.16350 251.02441 2.57902 534.54241 DYNA INTERN> 80.77148 104.47460 0.00000 45.82244 36.06218 DYNA EXTERN> -187.48460 -1173.11067 0.00000 -153.44836 0.00000 DYNA PRESS> 0.00000 -356.36160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74252 244.17041 -1246.91293 295.72115 DYNA PROP> 20.50005 -1001.33772 251.02441 1.40480 534.54241 DYNA INTERN> 80.77148 104.47460 0.00000 45.82244 36.06218 DYNA EXTERN> -187.48460 -1173.11067 0.00000 -153.44836 0.00000 DYNA PRESS> 0.00000 -356.36160 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 -1001.75554 228.72908 -1230.48462 277.01976 DYNA PROP> 22.14155 -1000.05668 236.51610 1.69885 -82.30806 DYNA INTERN> 77.23605 123.19254 0.00000 43.56777 35.64531 DYNA EXTERN> -177.17157 -1179.77382 0.00000 -153.18089 0.00000 DYNA PRESS> 0.00000 54.87204 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 -1002.41369 239.66079 -1242.07449 290.25944 DYNA PROP> 21.24664 -1000.01764 246.80313 2.39606 161.22680 DYNA INTERN> 80.14691 103.64479 0.00000 45.89149 40.03123 DYNA EXTERN> -178.76662 -1179.35115 0.00000 -153.67113 0.00000 DYNA PRESS> 0.00000 -107.48453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41369 239.66079 -1242.07449 290.25944 DYNA PROP> 21.24664 -1000.12747 246.80313 2.28622 161.22680 DYNA INTERN> 80.14691 103.64479 0.00000 45.89149 40.03123 DYNA EXTERN> -178.76662 -1179.35115 0.00000 -153.67113 0.00000 DYNA PRESS> 0.00000 -107.48453 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 -1002.46930 240.48387 -1242.95317 291.25629 DYNA PROP> 21.54343 -1000.12270 247.57752 2.34660 432.77040 DYNA INTERN> 83.49976 106.29424 0.00000 38.42938 34.31479 DYNA EXTERN> -168.95545 -1183.10425 0.00000 -153.43163 0.00000 DYNA PRESS> 0.00000 -288.51360 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 -1002.78779 247.87254 -1250.66034 300.20490 DYNA PROP> 20.81267 -1000.00031 254.54586 2.78749 111.55488 DYNA INTERN> 75.30680 107.51325 0.00000 40.56975 32.68813 DYNA EXTERN> -173.55929 -1183.36373 0.00000 -149.81523 0.00000 DYNA PRESS> 0.00000 -74.36992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.44091 243.69353 -1246.13444 295.14360 AVER PROP> 21.13917 -1000.09146 250.73893 2.34945 249.70612 AVER INTERN> 79.37790 110.11923 0.00000 40.81743 35.83179 AVER EXTERN> -178.69673 -1182.23071 0.00000 -151.35335 0.00000 AVER PRESS> 0.00000 -166.47075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 788.00000 0.36379 8.31762 8.54339 10.07368 FLUC PROP> 0.64942 0.06485 8.10159 0.39345 253.62053 FLUC INTERN> 6.30444 6.17115 0.00000 3.47990 4.19014 FLUC EXTERN> 6.64890 6.24911 0.00000 1.84459 0.00000 FLUC PRESS> 0.00000 169.08035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12602345E-05 -1.12602345E-05 E AT STEP 0 : -1000.0858 -1000.0858 CORR. COEFFICIENT : -5.01278020E-02 -5.01278020E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.78779 247.87254 -1250.66034 300.20490 DYNA PROP> 20.81267 -999.47587 254.54586 3.31192 111.55488 DYNA INTERN> 75.30680 107.51325 0.00000 40.56975 32.68813 DYNA EXTERN> -173.55929 -1183.36373 0.00000 -149.81523 0.00000 DYNA PRESS> 0.00000 -74.36992 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 -1002.79962 246.94263 -1249.74224 299.07866 DYNA PROP> 20.38168 -999.98347 253.46274 2.81615 257.02740 DYNA INTERN> 75.59696 105.93920 0.00000 38.66489 35.50118 DYNA EXTERN> -170.14754 -1186.49888 0.00000 -148.79805 0.00000 DYNA PRESS> 0.00000 -171.35160 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 -1001.76902 234.70912 -1236.47815 284.26234 DYNA PROP> 22.81664 -1000.04342 242.47825 1.72560 244.04878 DYNA INTERN> 82.91024 106.46214 0.00000 43.85219 43.11567 DYNA EXTERN> -182.90531 -1184.62414 0.00000 -145.28892 0.00000 DYNA PRESS> 0.00000 -162.69919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.76902 234.70912 -1236.47815 284.26234 DYNA PROP> 22.81664 -1000.33705 242.47825 1.43197 244.04878 DYNA INTERN> 82.91024 106.46214 0.00000 43.85219 43.11567 DYNA EXTERN> -182.90531 -1184.62414 0.00000 -145.28892 0.00000 DYNA PRESS> 0.00000 -162.69919 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 -1002.50055 244.99438 -1247.49493 296.71908 DYNA PROP> 21.27256 -999.92852 251.86677 2.57203 240.12858 DYNA INTERN> 76.75695 106.17888 0.00000 47.78349 34.00839 DYNA EXTERN> -177.03504 -1192.94430 0.00000 -142.24330 0.00000 DYNA PRESS> 0.00000 -160.08572 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 -1001.90825 236.97652 -1238.88477 287.00844 DYNA PROP> 21.91646 -1000.03370 244.40488 1.87455 245.56741 DYNA INTERN> 89.76584 113.70877 0.00000 37.08504 33.30566 DYNA EXTERN> -176.60859 -1194.37767 0.00000 -141.76382 0.00000 DYNA PRESS> 0.00000 -163.71161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.90825 236.97652 -1238.88477 287.00844 DYNA PROP> 21.91646 -1000.99109 244.40488 0.91716 245.56741 DYNA INTERN> 89.76584 113.70877 0.00000 37.08504 33.30566 DYNA EXTERN> -176.60859 -1194.37767 0.00000 -141.76382 0.00000 DYNA PRESS> 0.00000 -163.71161 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 -1002.89915 269.15152 -1272.05067 325.97643 DYNA PROP> 20.20170 -999.97237 275.68019 2.92677 592.27093 DYNA INTERN> 69.50780 98.93321 0.00000 41.41231 34.25647 DYNA EXTERN> -183.50053 -1187.49292 0.00000 -145.16700 0.00000 DYNA PRESS> 0.00000 -394.84728 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 -1002.24619 243.76370 -1246.00989 295.22858 DYNA PROP> 21.85401 -999.97499 251.00591 2.27120 246.43988 DYNA INTERN> 86.82178 99.30244 0.00000 33.08369 41.03616 DYNA EXTERN> -169.46323 -1192.88975 0.00000 -143.90098 0.00000 DYNA PRESS> 0.00000 -164.29325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.24619 243.76370 -1246.00989 295.22858 DYNA PROP> 21.85401 -1000.48423 251.00591 1.76196 246.43988 DYNA INTERN> 86.82178 99.30244 0.00000 33.08369 41.03616 DYNA EXTERN> -169.46323 -1192.88975 0.00000 -143.90098 0.00000 DYNA PRESS> 0.00000 -164.29325 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 -1001.95869 239.04769 -1241.00638 289.51689 DYNA PROP> 21.62735 -1000.02002 246.50284 1.93867 556.74245 DYNA INTERN> 76.45380 120.12996 0.00000 37.45463 37.92440 DYNA EXTERN> -174.10551 -1191.62604 0.00000 -147.23762 0.00000 DYNA PRESS> 0.00000 -371.16163 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 -1002.49255 251.62266 -1254.11521 304.74677 DYNA PROP> 21.28501 -1000.10704 258.48305 2.38551 407.36357 DYNA INTERN> 80.37272 103.99319 0.00000 43.28052 38.38071 DYNA EXTERN> -189.56605 -1180.73084 0.00000 -149.84547 0.00000 DYNA PRESS> 0.00000 -271.57572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.49255 251.62266 -1254.11521 304.74677 DYNA PROP> 21.28501 -1000.10925 258.48305 2.38331 407.36357 DYNA INTERN> 80.37272 103.99319 0.00000 43.28052 38.38071 DYNA EXTERN> -189.56605 -1180.73084 0.00000 -149.84547 0.00000 DYNA PRESS> 0.00000 -271.57572 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 -1002.04137 234.90031 -1236.94168 284.49389 DYNA PROP> 21.26686 -999.99912 241.85635 2.04225 -69.51325 DYNA INTERN> 74.33727 125.47599 0.00000 34.00472 41.23538 DYNA EXTERN> -165.94742 -1201.40615 0.00000 -144.64146 0.00000 DYNA PRESS> 0.00000 46.34216 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 -1001.86883 234.82639 -1236.69522 284.40437 DYNA PROP> 21.37871 -1000.18175 242.10618 1.68708 333.40147 DYNA INTERN> 83.79045 115.08591 0.00000 40.60303 36.16888 DYNA EXTERN> -189.70550 -1172.97605 0.00000 -149.66195 0.00000 DYNA PRESS> 0.00000 -222.26765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.34837 242.87365 -1245.22202 294.15061 AVER PROP> 21.27332 -1000.00443 249.90863 2.34394 259.78503 AVER INTERN> 79.22981 110.05706 0.00000 40.72552 36.91665 AVER EXTERN> -177.35315 -1188.70438 0.00000 -146.09352 0.00000 AVER PRESS> 0.00000 -173.19002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 790.00000 0.36001 8.51360 8.74859 10.31104 FLUC PROP> 0.61059 0.06359 8.28931 0.39177 246.80590 FLUC INTERN> 5.86838 6.80738 0.00000 4.75844 3.94816 FLUC EXTERN> 7.21153 6.31646 0.00000 2.60003 0.00000 FLUC PRESS> 0.00000 164.53726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.84314123E-05 -9.84314123E-05 E AT STEP 0 : -999.95517 -999.95517 CORR. COEFFICIENT : -0.44686485 -0.44686485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.86883 234.82639 -1236.69522 284.40437 DYNA PROP> 21.37871 -999.98532 242.10618 1.88351 333.40147 DYNA INTERN> 83.79045 115.08591 0.00000 40.60303 36.16888 DYNA EXTERN> -189.70550 -1172.97605 0.00000 -149.66195 0.00000 DYNA PRESS> 0.00000 -222.26765 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 -1002.42397 234.11215 -1236.53612 283.53933 DYNA PROP> 20.51131 -999.93129 240.85676 2.49268 82.52881 DYNA INTERN> 65.44074 116.38171 0.00000 46.44316 37.38634 DYNA EXTERN> -179.54538 -1180.01627 0.00000 -142.62643 0.00000 DYNA PRESS> 0.00000 -55.01920 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 -1002.13217 243.50464 -1245.63682 294.91483 DYNA PROP> 21.19565 -1000.03852 250.50442 2.09366 239.24839 DYNA INTERN> 80.00335 105.98369 0.00000 49.00739 40.37308 DYNA EXTERN> -181.75362 -1194.69335 0.00000 -144.55736 0.00000 DYNA PRESS> 0.00000 -159.49893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.13217 243.50464 -1245.63682 294.91483 DYNA PROP> 21.19565 -1002.46505 250.50442 -0.33288 239.24839 DYNA INTERN> 80.00335 105.98369 0.00000 49.00739 40.37308 DYNA EXTERN> -181.75362 -1194.69335 0.00000 -144.55736 0.00000 DYNA PRESS> 0.00000 -159.49893 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 -1002.66408 255.63514 -1258.29922 309.60639 DYNA PROP> 20.75813 -999.99853 262.26275 2.66556 448.81475 DYNA INTERN> 80.67920 107.93168 0.00000 37.22831 30.64638 DYNA EXTERN> -168.69806 -1199.29839 0.00000 -146.78834 0.00000 DYNA PRESS> 0.00000 -299.20983 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 -1002.79364 242.58212 -1245.37576 293.79754 DYNA PROP> 20.46513 -999.96278 249.10896 2.83086 389.10585 DYNA INTERN> 74.23524 108.12912 0.00000 37.53877 42.88731 DYNA EXTERN> -165.75902 -1193.94466 0.00000 -148.46252 0.00000 DYNA PRESS> 0.00000 -259.40390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.79364 242.58212 -1245.37576 293.79754 DYNA PROP> 20.46513 -999.13739 249.10896 3.65625 389.10585 DYNA INTERN> 74.23524 108.12912 0.00000 37.53877 42.88731 DYNA EXTERN> -165.75902 -1193.94466 0.00000 -148.46252 0.00000 DYNA PRESS> 0.00000 -259.40390 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 -1002.34722 245.65367 -1248.00089 297.51757 DYNA PROP> 21.00377 -1000.12515 252.48599 2.22208 732.82168 DYNA INTERN> 83.01054 105.16078 0.00000 33.20086 44.96378 DYNA EXTERN> -174.00741 -1189.33141 0.00000 -150.99803 0.00000 DYNA PRESS> 0.00000 -488.54779 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 -1002.29732 244.35459 -1246.65191 295.94422 DYNA PROP> 21.07545 -1000.01574 251.18859 2.28157 174.64103 DYNA INTERN> 73.76095 108.11160 0.00000 41.83114 39.66414 DYNA EXTERN> -175.84893 -1181.71380 0.00000 -152.45701 0.00000 DYNA PRESS> 0.00000 -116.42735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.29732 244.35459 -1246.65191 295.94422 DYNA PROP> 21.07545 -1002.62648 251.18859 -0.32916 174.64103 DYNA INTERN> 73.76095 108.11160 0.00000 41.83114 39.66414 DYNA EXTERN> -175.84893 -1181.71380 0.00000 -152.45701 0.00000 DYNA PRESS> 0.00000 -116.42735 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 -1002.27777 235.76899 -1238.04677 285.54598 DYNA PROP> 20.76530 -999.97243 242.62297 2.30535 212.45488 DYNA INTERN> 73.14232 122.50509 0.00000 47.93963 38.02178 DYNA EXTERN> -187.27390 -1179.38413 0.00000 -152.99755 0.00000 DYNA PRESS> 0.00000 -141.63658 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 -1002.14086 241.99315 -1244.13402 293.08422 DYNA PROP> 20.95725 -1000.03471 249.05530 2.10616 270.42311 DYNA INTERN> 77.72551 101.92424 0.00000 43.35441 43.20194 DYNA EXTERN> -178.53627 -1180.31539 0.00000 -151.48847 0.00000 DYNA PRESS> 0.00000 -180.28207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.14086 241.99315 -1244.13402 293.08422 DYNA PROP> 20.95725 -1001.64875 249.05530 0.49211 270.42311 DYNA INTERN> 77.72551 101.92424 0.00000 43.35441 43.20194 DYNA EXTERN> -178.53627 -1180.31539 0.00000 -151.48847 0.00000 DYNA PRESS> 0.00000 -180.28207 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 -1001.66911 242.52846 -1244.19757 293.73255 DYNA PROP> 21.39186 -999.96594 249.81753 1.70317 13.98491 DYNA INTERN> 74.59543 117.93110 0.00000 46.41812 31.84215 DYNA EXTERN> -178.75646 -1189.95729 0.00000 -146.27062 0.00000 DYNA PRESS> 0.00000 -9.32327 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 -1002.26987 244.93534 -1247.20521 296.64758 DYNA PROP> 20.90351 -1000.08143 251.88549 2.18844 248.06628 DYNA INTERN> 82.81510 113.11867 0.00000 35.68417 34.24642 DYNA EXTERN> -172.61921 -1194.49183 0.00000 -145.95851 0.00000 DYNA PRESS> 0.00000 -165.37752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.30084 245.45505 -1247.75590 297.27702 AVER PROP> 21.00542 -1000.00030 252.35531 2.30054 235.99970 AVER INTERN> 78.17507 108.37991 0.00000 41.77792 37.02129 AVER EXTERN> -176.60174 -1188.15634 0.00000 -148.35201 0.00000 AVER PRESS> 0.00000 -157.33313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 792.00000 0.33889 8.42893 8.63849 10.20850 FLUC PROP> 0.57496 0.05752 8.22714 0.36434 246.14660 FLUC INTERN> 5.94245 6.55448 0.00000 4.96038 4.28617 FLUC EXTERN> 6.51515 7.22489 0.00000 3.11393 0.00000 FLUC PRESS> 0.00000 164.09773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.85542658E-05 3.85542658E-05 E AT STEP 0 : -1000.0196 -1000.0196 CORR. COEFFICIENT : 0.19348560 0.19348560 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.26987 244.93534 -1247.20521 296.64758 DYNA PROP> 20.90351 -999.85648 251.88549 2.41339 248.06628 DYNA INTERN> 82.81510 113.11867 0.00000 35.68417 34.24642 DYNA EXTERN> -172.61921 -1194.49183 0.00000 -145.95851 0.00000 DYNA PRESS> 0.00000 -165.37752 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 -1002.26011 233.65776 -1235.91787 282.98901 DYNA PROP> 21.19705 -1000.00868 240.57740 2.25143 43.21808 DYNA INTERN> 82.29488 104.95046 0.00000 37.77379 40.34074 DYNA EXTERN> -178.18017 -1174.27091 0.00000 -148.82666 0.00000 DYNA PRESS> 0.00000 -28.81205 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 -1002.69544 252.93754 -1255.63298 306.33926 DYNA PROP> 20.03640 -999.91272 259.29350 2.78272 579.52097 DYNA INTERN> 68.90756 98.54283 0.00000 43.43707 45.34777 DYNA EXTERN> -184.58452 -1176.71852 0.00000 -150.56517 0.00000 DYNA PRESS> 0.00000 -386.34731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.69544 252.93754 -1255.63298 306.33926 DYNA PROP> 20.03640 -999.41689 259.29350 3.27855 579.52097 DYNA INTERN> 68.90756 98.54283 0.00000 43.43707 45.34777 DYNA EXTERN> -184.58452 -1176.71852 0.00000 -150.56517 0.00000 DYNA PRESS> 0.00000 -386.34731 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 -1002.03668 241.15330 -1243.18997 292.06705 DYNA PROP> 21.25596 -999.86665 248.11858 2.17002 255.33422 DYNA INTERN> 88.49456 101.53296 0.00000 44.35831 31.72294 DYNA EXTERN> -189.93216 -1169.40586 0.00000 -149.96071 0.00000 DYNA PRESS> 0.00000 -170.22281 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 -1002.36450 251.44522 -1253.80972 304.53187 DYNA PROP> 20.67954 -999.90978 258.18342 2.45472 352.84343 DYNA INTERN> 82.48763 109.11034 0.00000 39.28951 40.37367 DYNA EXTERN> -188.31650 -1186.19306 0.00000 -150.56131 0.00000 DYNA PRESS> 0.00000 -235.22896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36450 251.44522 -1253.80972 304.53187 DYNA PROP> 20.67954 -999.88965 258.18342 2.47485 352.84343 DYNA INTERN> 82.48763 109.11034 0.00000 39.28951 40.37367 DYNA EXTERN> -188.31650 -1186.19306 0.00000 -150.56131 0.00000 DYNA PRESS> 0.00000 -235.22896 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 -1002.06684 251.13852 -1253.20535 304.16041 DYNA PROP> 21.39475 -1000.03124 258.43281 2.03559 501.38988 DYNA INTERN> 81.24859 115.81211 0.00000 39.93798 29.50699 DYNA EXTERN> -171.64259 -1197.23428 0.00000 -150.83415 0.00000 DYNA PRESS> 0.00000 -334.25992 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 -1002.56055 245.32721 -1247.88776 297.12219 DYNA PROP> 21.10551 -999.96418 252.06590 2.59637 263.37552 DYNA INTERN> 69.35233 119.48850 0.00000 43.93038 36.21007 DYNA EXTERN> -185.89162 -1174.93723 0.00000 -156.04020 0.00000 DYNA PRESS> 0.00000 -175.58368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.56055 245.32721 -1247.88776 297.12219 DYNA PROP> 21.10551 -997.83812 252.06590 4.72243 263.37552 DYNA INTERN> 69.35233 119.48850 0.00000 43.93038 36.21007 DYNA EXTERN> -185.89162 -1174.93723 0.00000 -156.04020 0.00000 DYNA PRESS> 0.00000 -175.58368 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 -1002.59016 252.27177 -1254.86193 305.53292 DYNA PROP> 21.41948 -1000.07765 259.09122 2.51251 -111.02011 DYNA INTERN> 69.46323 115.35556 0.00000 34.96420 35.54796 DYNA EXTERN> -173.76114 -1181.93607 0.00000 -154.49567 0.00000 DYNA PRESS> 0.00000 74.01341 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 -1002.84572 253.37652 -1256.22224 306.87091 DYNA PROP> 20.65166 -999.91779 259.81781 2.92794 813.42956 DYNA INTERN> 76.22407 95.56271 0.00000 41.50190 36.09993 DYNA EXTERN> -175.40786 -1178.73072 0.00000 -151.47226 0.00000 DYNA PRESS> 0.00000 -542.28637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396800 793.60000 -1002.84572 253.37652 -1256.22224 306.87091 DYNA PROP> 20.65166 -1001.70970 259.81781 1.13602 813.42956 DYNA INTERN> 76.22407 95.56271 0.00000 41.50190 36.09993 DYNA EXTERN> -175.40786 -1178.73072 0.00000 -151.47226 0.00000 DYNA PRESS> 0.00000 -542.28637 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 -1002.47501 249.03757 -1251.51259 301.61590 DYNA PROP> 20.89787 -999.94812 255.78305 2.52689 388.27807 DYNA INTERN> 80.02607 114.54136 0.00000 39.53744 38.68796 DYNA EXTERN> -180.91656 -1191.57779 0.00000 -151.81106 0.00000 DYNA PRESS> 0.00000 -258.85205 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 -1003.00170 243.75686 -1246.75855 295.22029 DYNA PROP> 20.20996 -999.89637 249.94755 3.10533 93.08671 DYNA INTERN> 79.93726 107.79911 0.00000 41.54457 32.99572 DYNA EXTERN> -176.33730 -1182.55557 0.00000 -150.14234 0.00000 DYNA PRESS> 0.00000 -62.05781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.28049 244.15233 -1246.43282 295.69925 AVER PROP> 21.19044 -999.96768 251.08904 2.31281 256.46678 AVER INTERN> 80.15466 110.33811 0.00000 39.24365 36.98848 AVER EXTERN> -178.03903 -1184.00460 0.00000 -151.11408 0.00000 AVER PRESS> 0.00000 -170.97785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 794.00000 0.37761 8.54178 8.77175 10.34517 FLUC PROP> 0.64872 0.07536 8.33121 0.40474 275.38386 FLUC INTERN> 6.13957 7.51019 0.00000 4.37502 4.58983 FLUC EXTERN> 7.19095 8.54895 0.00000 2.30063 0.00000 FLUC PRESS> 0.00000 183.58924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70372352E-06 -1.70372352E-06 E AT STEP 0 : -999.96682 -999.96682 CORR. COEFFICIENT : -6.52655122E-03 -6.52655122E-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> 397000 794.00000 -1003.00170 243.75686 -1246.75855 295.22029 DYNA PROP> 20.20996 -1000.60539 249.94755 2.39631 93.08671 DYNA INTERN> 79.93726 107.79911 0.00000 41.54457 32.99572 DYNA EXTERN> -176.33730 -1182.55557 0.00000 -150.14234 0.00000 DYNA PRESS> 0.00000 -62.05781 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 -1002.39679 236.99785 -1239.39464 287.03428 DYNA PROP> 21.39829 -1000.13579 244.00449 2.26100 221.27051 DYNA INTERN> 80.70007 99.66930 0.00000 46.75359 39.40798 DYNA EXTERN> -175.90530 -1177.25621 0.00000 -152.76407 0.00000 DYNA PRESS> 0.00000 -147.51367 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 -1002.99917 255.54283 -1258.54200 309.49459 DYNA PROP> 19.70014 -999.83060 261.59506 3.16856 834.04911 DYNA INTERN> 76.30302 114.14564 0.00000 36.59521 36.29174 DYNA EXTERN> -184.02524 -1185.62379 0.00000 -152.22858 0.00000 DYNA PRESS> 0.00000 -556.03274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.99917 255.54283 -1258.54200 309.49459 DYNA PROP> 19.70014 -1001.13603 261.59506 1.86313 834.04911 DYNA INTERN> 76.30302 114.14564 0.00000 36.59521 36.29174 DYNA EXTERN> -184.02524 -1185.62379 0.00000 -152.22858 0.00000 DYNA PRESS> 0.00000 -556.03274 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 -1002.17431 246.83229 -1249.00660 298.94503 DYNA PROP> 21.17523 -1000.02683 253.76291 2.14749 -28.50534 DYNA INTERN> 82.45081 109.87540 0.00000 34.62576 33.20161 DYNA EXTERN> -166.22953 -1193.58800 0.00000 -149.34265 0.00000 DYNA PRESS> 0.00000 19.00356 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 -1002.16127 251.04464 -1253.20591 304.04672 DYNA PROP> 21.18294 -999.87942 257.77996 2.28185 240.90700 DYNA INTERN> 84.08890 109.62898 0.00000 36.38965 33.47182 DYNA EXTERN> -181.64140 -1186.73483 0.00000 -148.40902 0.00000 DYNA PRESS> 0.00000 -160.60467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.16127 251.04464 -1253.20591 304.04672 DYNA PROP> 21.18294 -998.51601 257.77996 3.64526 240.90700 DYNA INTERN> 84.08890 109.62898 0.00000 36.38965 33.47182 DYNA EXTERN> -181.64140 -1186.73483 0.00000 -148.40902 0.00000 DYNA PRESS> 0.00000 -160.60467 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 -1002.11697 242.34786 -1244.46483 293.51382 DYNA PROP> 21.16567 -999.74734 249.10963 2.36963 493.51570 DYNA INTERN> 88.86538 101.94585 0.00000 45.83647 29.09052 DYNA EXTERN> -183.61425 -1178.60417 0.00000 -147.98462 0.00000 DYNA PRESS> 0.00000 -329.01047 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 -1001.66986 231.26528 -1232.93514 280.09142 DYNA PROP> 22.05228 -999.92791 238.62200 1.74195 441.79944 DYNA INTERN> 92.10884 106.67927 0.00000 45.75070 44.15433 DYNA EXTERN> -180.12856 -1188.81358 0.00000 -152.68616 0.00000 DYNA PRESS> 0.00000 -294.53296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.66986 231.26528 -1232.93514 280.09142 DYNA PROP> 22.05228 -996.69760 238.62200 4.97226 441.79944 DYNA INTERN> 92.10884 106.67927 0.00000 45.75070 44.15433 DYNA EXTERN> -180.12856 -1188.81358 0.00000 -152.68616 0.00000 DYNA PRESS> 0.00000 -294.53296 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 -1002.08406 230.52428 -1232.60834 279.19397 DYNA PROP> 21.69422 -999.96217 237.69419 2.12188 284.37588 DYNA INTERN> 91.58674 104.85447 0.00000 47.21787 35.65189 DYNA EXTERN> -170.22018 -1192.45446 0.00000 -149.24466 0.00000 DYNA PRESS> 0.00000 -189.58392 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 -1002.48606 251.98289 -1254.46895 305.18306 DYNA PROP> 21.38317 -999.98169 258.84559 2.50437 663.18002 DYNA INTERN> 81.61180 102.11207 0.00000 38.60451 29.90867 DYNA EXTERN> -174.64608 -1182.17668 0.00000 -149.88324 0.00000 DYNA PRESS> 0.00000 -442.12002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397800 795.60000 -1002.48606 251.98289 -1254.46895 305.18306 DYNA PROP> 21.38317 -1000.86917 258.84559 1.61688 663.18002 DYNA INTERN> 81.61180 102.11207 0.00000 38.60451 29.90867 DYNA EXTERN> -174.64608 -1182.17668 0.00000 -149.88324 0.00000 DYNA PRESS> 0.00000 -442.12002 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 -1002.16488 235.40131 -1237.56619 285.10066 DYNA PROP> 21.22387 -999.86757 242.33700 2.29731 443.97128 DYNA INTERN> 79.55540 110.94912 0.00000 35.71142 42.91193 DYNA EXTERN> -170.92235 -1189.39895 0.00000 -146.37277 0.00000 DYNA PRESS> 0.00000 -295.98085 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 -1002.47303 238.93720 -1241.41023 289.38307 DYNA PROP> 20.95156 -999.89672 245.62951 2.57631 292.32820 DYNA INTERN> 85.29398 108.76997 0.00000 38.50655 36.60111 DYNA EXTERN> -180.61684 -1184.67932 0.00000 -145.28568 0.00000 DYNA PRESS> 0.00000 -194.88546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.23099 244.20181 -1246.43280 295.75918 AVER PROP> 21.21417 -999.93071 251.10198 2.30028 260.15369 AVER INTERN> 80.35618 109.17577 0.00000 38.97211 37.97369 AVER EXTERN> -177.19476 -1186.26420 0.00000 -149.45159 0.00000 AVER PRESS> 0.00000 -173.43579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 796.00000 0.38730 8.19582 8.41999 9.92617 FLUC PROP> 0.66663 0.09182 7.96648 0.41106 284.16868 FLUC INTERN> 6.33275 7.16689 0.00000 4.50263 4.48119 FLUC EXTERN> 7.74646 7.11095 0.00000 2.36424 0.00000 FLUC PRESS> 0.00000 189.44579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12001892E-04 1.12001892E-04 E AT STEP 0 : -999.98677 -999.98677 CORR. COEFFICIENT : 0.35213359 0.35213359 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.47303 238.93720 -1241.41023 289.38307 DYNA PROP> 20.95156 -998.22006 245.62951 4.25297 292.32820 DYNA INTERN> 85.29398 108.76997 0.00000 38.50655 36.60111 DYNA EXTERN> -180.61684 -1184.67932 0.00000 -145.28568 0.00000 DYNA PRESS> 0.00000 -194.88546 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 -1002.60111 257.33632 -1259.93743 311.66673 DYNA PROP> 20.32401 -999.83542 263.95103 2.76569 33.41039 DYNA INTERN> 76.55489 97.93576 0.00000 34.69053 40.17285 DYNA EXTERN> -175.35551 -1191.47337 0.00000 -142.46257 0.00000 DYNA PRESS> 0.00000 -22.27360 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 -1002.75220 252.40184 -1255.15404 305.69046 DYNA PROP> 20.44281 -999.82517 258.80674 2.92703 48.03386 DYNA INTERN> 73.40014 106.10459 0.00000 41.01611 40.83321 DYNA EXTERN> -180.12661 -1192.20290 0.00000 -144.17857 0.00000 DYNA PRESS> 0.00000 -32.02258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75220 252.40184 -1255.15404 305.69046 DYNA PROP> 20.44281 -1002.33378 258.80674 0.41842 48.03386 DYNA INTERN> 73.40014 106.10459 0.00000 41.01611 40.83321 DYNA EXTERN> -180.12661 -1192.20290 0.00000 -144.17857 0.00000 DYNA PRESS> 0.00000 -32.02258 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 -1002.13384 237.10659 -1239.24044 287.16598 DYNA PROP> 21.43197 -999.83792 244.06855 2.29592 235.36893 DYNA INTERN> 79.10790 114.92204 0.00000 38.54153 38.02700 DYNA EXTERN> -184.87386 -1180.10008 0.00000 -144.86496 0.00000 DYNA PRESS> 0.00000 -156.91262 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 -1001.83226 232.21298 -1234.04524 281.23919 DYNA PROP> 22.14016 -999.95708 239.72947 1.87518 -19.14388 DYNA INTERN> 84.25052 115.45225 0.00000 37.12084 36.32930 DYNA EXTERN> -171.58188 -1190.53824 0.00000 -145.07802 0.00000 DYNA PRESS> 0.00000 12.76258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398400 796.80000 -1001.83226 232.21298 -1234.04524 281.23919 DYNA PROP> 22.14016 -1000.48446 239.72947 1.34780 -19.14388 DYNA INTERN> 84.25052 115.45225 0.00000 37.12084 36.32930 DYNA EXTERN> -171.58188 -1190.53824 0.00000 -145.07802 0.00000 DYNA PRESS> 0.00000 12.76258 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 -1002.78243 249.99683 -1252.77926 302.77769 DYNA PROP> 20.78019 -999.80244 256.43958 2.97999 -152.16452 DYNA INTERN> 83.07756 91.98353 0.00000 37.90959 36.25595 DYNA EXTERN> -170.63459 -1187.28715 0.00000 -144.08414 0.00000 DYNA PRESS> 0.00000 101.44302 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 -1001.97649 239.28936 -1241.26585 289.80958 DYNA PROP> 21.93857 -999.95086 246.70413 2.02563 421.76058 DYNA INTERN> 86.30270 101.76587 0.00000 44.31330 36.80106 DYNA EXTERN> -178.24692 -1186.26123 0.00000 -145.94064 0.00000 DYNA PRESS> 0.00000 -281.17372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.97649 239.28936 -1241.26585 289.80958 DYNA PROP> 21.93857 -1002.13178 246.70413 -0.15528 421.76058 DYNA INTERN> 86.30270 101.76587 0.00000 44.31330 36.80106 DYNA EXTERN> -178.24692 -1186.26123 0.00000 -145.94064 0.00000 DYNA PRESS> 0.00000 -281.17372 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 -1002.83362 259.35063 -1262.18425 314.10631 DYNA PROP> 21.06036 -999.85368 266.11713 2.97994 563.94948 DYNA INTERN> 76.91825 103.80183 0.00000 37.88577 35.25169 DYNA EXTERN> -187.45464 -1184.55906 0.00000 -144.02809 0.00000 DYNA PRESS> 0.00000 -375.96632 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 -1002.86337 247.80805 -1250.67142 300.12680 DYNA PROP> 21.23706 -999.78895 254.56789 3.07442 296.10529 DYNA INTERN> 79.68304 102.98451 0.00000 37.05423 37.18065 DYNA EXTERN> -178.14828 -1180.75962 0.00000 -148.66595 0.00000 DYNA PRESS> 0.00000 -197.40353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.86337 247.80805 -1250.67142 300.12680 DYNA PROP> 21.23706 -1001.22579 254.56789 1.63758 296.10529 DYNA INTERN> 79.68304 102.98451 0.00000 37.05423 37.18065 DYNA EXTERN> -178.14828 -1180.75962 0.00000 -148.66595 0.00000 DYNA PRESS> 0.00000 -197.40353 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 -1002.48454 247.41035 -1249.89489 299.64513 DYNA PROP> 20.65733 -999.78040 254.29367 2.70414 728.99470 DYNA INTERN> 76.38206 117.87526 0.00000 40.39364 32.79032 DYNA EXTERN> -189.20461 -1180.04676 0.00000 -148.08480 0.00000 DYNA PRESS> 0.00000 -485.99647 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 -1002.12929 237.71733 -1239.84662 287.90566 DYNA PROP> 21.65676 -999.89787 244.89971 2.23142 612.73922 DYNA INTERN> 94.47124 101.28636 0.00000 46.52921 25.72422 DYNA EXTERN> -183.33967 -1174.97962 0.00000 -149.53836 0.00000 DYNA PRESS> 0.00000 -408.49282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.24469 242.84119 -1245.08589 294.11131 AVER PROP> 21.49537 -999.88061 249.93491 2.36408 243.52440 AVER INTERN> 81.51061 107.75196 0.00000 39.31696 37.38929 AVER EXTERN> -177.18139 -1188.34879 0.00000 -145.52452 0.00000 AVER PRESS> 0.00000 -162.34960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 798.00000 0.37658 8.73853 8.99698 10.58347 FLUC PROP> 0.67971 0.05311 8.49504 0.40639 226.03283 FLUC INTERN> 6.08834 6.53179 0.00000 3.58055 4.53408 FLUC EXTERN> 7.16532 7.65863 0.00000 2.14489 0.00000 FLUC PRESS> 0.00000 150.68855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15946769E-05 1.15946769E-05 E AT STEP 0 : -999.88642 -999.88642 CORR. COEFFICIENT : 6.30230389E-02 6.30230389E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.12929 237.71733 -1239.84662 287.90566 DYNA PROP> 21.65676 -998.35446 244.89971 3.77483 612.73922 DYNA INTERN> 94.47124 101.28636 0.00000 46.52921 25.72422 DYNA EXTERN> -183.33967 -1174.97962 0.00000 -149.53836 0.00000 DYNA PRESS> 0.00000 -408.49282 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 -1002.30737 249.34176 -1251.64913 301.98431 DYNA PROP> 21.15125 -999.76145 256.07929 2.54592 -232.52150 DYNA INTERN> 79.94933 110.33615 0.00000 37.30208 36.11655 DYNA EXTERN> -180.11926 -1189.55419 0.00000 -145.67979 0.00000 DYNA PRESS> 0.00000 155.01433 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 -1001.62610 250.98280 -1252.60890 303.97181 DYNA PROP> 22.39955 -999.87311 258.46139 1.75299 261.22258 DYNA INTERN> 83.45313 109.45534 0.00000 33.20030 43.76108 DYNA EXTERN> -175.09592 -1198.83332 0.00000 -148.54951 0.00000 DYNA PRESS> 0.00000 -174.14838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.62610 250.98280 -1252.60890 303.97181 DYNA PROP> 22.39955 -1000.06520 258.46139 1.56090 261.22258 DYNA INTERN> 83.45313 109.45534 0.00000 33.20030 43.76108 DYNA EXTERN> -175.09592 -1198.83332 0.00000 -148.54951 0.00000 DYNA PRESS> 0.00000 -174.14838 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 -1001.96180 232.32280 -1234.28459 281.37220 DYNA PROP> 21.87240 -999.79977 239.49140 2.16202 104.78516 DYNA INTERN> 80.89720 127.29603 0.00000 40.25929 32.11677 DYNA EXTERN> -176.46282 -1191.91452 0.00000 -146.47654 0.00000 DYNA PRESS> 0.00000 -69.85678 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 -1002.75111 249.38855 -1252.13965 302.04098 DYNA PROP> 20.53604 -999.78102 255.64030 2.97009 224.25116 DYNA INTERN> 73.77394 105.48627 0.00000 32.03112 32.64959 DYNA EXTERN> -162.37283 -1188.71678 0.00000 -144.99097 0.00000 DYNA PRESS> 0.00000 -149.50077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75111 249.38855 -1252.13965 302.04098 DYNA PROP> 20.53604 -1001.10518 255.64030 1.64593 224.25116 DYNA INTERN> 73.77394 105.48627 0.00000 32.03112 32.64959 DYNA EXTERN> -162.37283 -1188.71678 0.00000 -144.99097 0.00000 DYNA PRESS> 0.00000 -149.50077 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 -1001.27687 228.91821 -1230.19508 277.24881 DYNA PROP> 23.25855 -999.88016 236.79825 1.39672 817.95651 DYNA INTERN> 101.38004 108.77470 0.00000 48.23419 27.79626 DYNA EXTERN> -182.33930 -1186.04959 0.00000 -147.99138 0.00000 DYNA PRESS> 0.00000 -545.30434 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 -1002.67987 236.15479 -1238.83466 286.01323 DYNA PROP> 20.79766 -999.80002 242.84606 2.87985 122.23775 DYNA INTERN> 82.39227 115.03477 0.00000 35.34070 34.20367 DYNA EXTERN> -169.42237 -1190.02651 0.00000 -146.35719 0.00000 DYNA PRESS> 0.00000 -81.49183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.67987 236.15479 -1238.83466 286.01323 DYNA PROP> 20.79766 -1001.59887 242.84606 1.08100 122.23775 DYNA INTERN> 82.39227 115.03477 0.00000 35.34070 34.20367 DYNA EXTERN> -169.42237 -1190.02651 0.00000 -146.35719 0.00000 DYNA PRESS> 0.00000 -81.49183 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 -1002.05269 244.36434 -1246.41703 295.95603 DYNA PROP> 21.47093 -999.95840 251.54674 2.09429 85.06288 DYNA INTERN> 80.33590 102.88475 0.00000 48.08970 37.94044 DYNA EXTERN> -178.44813 -1187.09063 0.00000 -150.12906 0.00000 DYNA PRESS> 0.00000 -56.70859 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 -1002.21848 252.55407 -1254.77255 305.87482 DYNA PROP> 21.50749 -999.84276 259.66549 2.37571 579.34582 DYNA INTERN> 87.01733 101.21227 0.00000 41.37178 28.42520 DYNA EXTERN> -169.45964 -1195.99999 0.00000 -147.33950 0.00000 DYNA PRESS> 0.00000 -386.23055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.21848 252.55407 -1254.77255 305.87482 DYNA PROP> 21.50749 -997.57217 259.66549 4.64630 579.34582 DYNA INTERN> 87.01733 101.21227 0.00000 41.37178 28.42520 DYNA EXTERN> -169.45964 -1195.99999 0.00000 -147.33950 0.00000 DYNA PRESS> 0.00000 -386.23055 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 -1002.84769 252.60701 -1255.45470 305.93894 DYNA PROP> 21.07267 -999.88484 259.22774 2.96285 681.43686 DYNA INTERN> 85.57632 100.21004 0.00000 42.02757 30.33897 DYNA EXTERN> -178.91337 -1183.31621 0.00000 -151.37801 0.00000 DYNA PRESS> 0.00000 -454.29124 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 -1002.36443 237.14316 -1239.50759 287.21027 DYNA PROP> 21.48001 -999.82104 243.89815 2.54339 172.26370 DYNA INTERN> 77.58595 108.35157 0.00000 48.34931 30.71697 DYNA EXTERN> -177.01045 -1177.38739 0.00000 -150.11356 0.00000 DYNA PRESS> 0.00000 -114.84246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.19229 242.89446 -1245.08675 294.17582 AVER PROP> 21.45734 -999.85091 249.91806 2.34138 252.70642 AVER INTERN> 81.22723 110.02024 0.00000 39.82475 35.30815 AVER EXTERN> -176.53436 -1187.30379 0.00000 -147.62898 0.00000 AVER PRESS> 0.00000 -168.47095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 800.00000 0.38425 9.00651 9.23766 10.90802 FLUC PROP> 0.65069 0.05997 8.77073 0.41513 269.76536 FLUC INTERN> 6.29720 6.80258 0.00000 5.06196 3.99582 FLUC EXTERN> 6.04332 5.74476 0.00000 1.63618 0.00000 FLUC PRESS> 0.00000 179.84358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.05392541E-05 -5.05392541E-05 E AT STEP 0 : -999.82561 -999.82561 CORR. COEFFICIENT : -0.24328959 -0.24328959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36443 237.14316 -1239.50759 287.21027 DYNA PROP> 21.48001 -998.85058 243.89815 3.51385 172.26370 DYNA INTERN> 77.58595 108.35157 0.00000 48.34931 30.71697 DYNA EXTERN> -177.01045 -1177.38739 0.00000 -150.11356 0.00000 DYNA PRESS> 0.00000 -114.84246 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 -1002.45236 249.89365 -1252.34601 302.65271 DYNA PROP> 21.17552 -999.88667 256.77641 2.56569 276.57107 DYNA INTERN> 71.36265 122.95625 0.00000 33.44918 35.19270 DYNA EXTERN> -181.10475 -1184.65909 0.00000 -149.54296 0.00000 DYNA PRESS> 0.00000 -184.38071 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 -1002.41260 252.37351 -1254.78610 305.65614 DYNA PROP> 21.09401 -999.85093 259.19618 2.56167 -20.99186 DYNA INTERN> 82.97494 110.17385 0.00000 38.81529 32.22242 DYNA EXTERN> -174.07852 -1194.72870 0.00000 -150.16537 0.00000 DYNA PRESS> 0.00000 13.99457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41260 252.37351 -1254.78610 305.65614 DYNA PROP> 21.09401 -999.07478 259.19618 3.33782 -20.99186 DYNA INTERN> 82.97494 110.17385 0.00000 38.81529 32.22242 DYNA EXTERN> -174.07852 -1194.72870 0.00000 -150.16537 0.00000 DYNA PRESS> 0.00000 13.99457 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 -1001.80573 227.86649 -1229.67222 275.97505 DYNA PROP> 22.08564 -999.90019 235.25070 1.90553 -53.00896 DYNA INTERN> 83.05883 113.05088 0.00000 38.42643 39.70266 DYNA EXTERN> -175.03147 -1179.24333 0.00000 -149.63621 0.00000 DYNA PRESS> 0.00000 35.33931 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 -1002.20306 230.20801 -1232.41106 278.81093 DYNA PROP> 21.77822 -999.91864 237.44185 2.28441 114.98734 DYNA INTERN> 85.71205 110.64330 0.00000 34.68518 37.27970 DYNA EXTERN> -167.17574 -1182.23895 0.00000 -151.31661 0.00000 DYNA PRESS> 0.00000 -76.65822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03484 OLD TEMPERATURE - 278.8109 NEW TEMPERATURE - 298.5741 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1450755 VELOCITY : 8.53075179E-14 7.69817974E-16 9.88148938E-04 ANGULAR MOMENTUM : 165.81579 483.97993 -1.34804942E-09 KINETIC ENERGY : 1.71714759E-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> 400400 800.80000 -986.43060 245.98046 -1232.41106 297.91335 DYNA PROP> 21.77822 -984.01869 253.21882 2.41192 117.05202 DYNA INTERN> 85.71205 110.64330 0.00000 34.68518 37.27970 DYNA EXTERN> -167.17574 -1182.23895 0.00000 -151.31661 0.00000 DYNA PRESS> 0.00000 -78.03468 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 -986.49754 269.76251 -1256.26005 326.71641 DYNA PROP> 21.90387 -983.86365 276.98182 2.63389 252.81785 DYNA INTERN> 78.97518 103.71122 0.00000 43.25701 37.66706 DYNA EXTERN> -181.16884 -1183.20052 0.00000 -155.50116 0.00000 DYNA PRESS> 0.00000 -168.54523 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 -986.39450 254.51207 -1240.90657 308.24621 DYNA PROP> 21.95719 -983.72619 261.75368 2.66830 -214.26090 DYNA INTERN> 87.74268 99.48474 0.00000 32.32814 39.52154 DYNA EXTERN> -164.27068 -1178.18948 0.00000 -157.52351 0.00000 DYNA PRESS> 0.00000 142.84060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98996 OLD TEMPERATURE - 308.2462 NEW TEMPERATURE - 302.0873 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1462649 VELOCITY : -4.16012590E-15 -2.71570438E-15 3.32457266E-04 ANGULAR MOMENTUM : -172.19948 -197.94572 3.41050850E-10 KINETIC ENERGY : 1.94372342E-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> 400600 801.20000 -991.60930 249.29727 -1240.90657 301.93043 DYNA PROP> 21.95719 -989.19488 256.53785 2.41442 -214.78719 DYNA INTERN> 87.74268 99.48474 0.00000 32.32814 39.52154 DYNA EXTERN> -164.27068 -1178.18948 0.00000 -157.52351 0.00000 DYNA PRESS> 0.00000 143.19146 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 -991.67090 253.70537 -1245.37627 307.26920 DYNA PROP> 21.83620 -988.94459 260.82918 2.72631 556.37896 DYNA INTERN> 86.45216 101.26138 0.00000 36.52516 37.57820 DYNA EXTERN> -178.95172 -1171.25105 0.00000 -156.99041 0.00000 DYNA PRESS> 0.00000 -370.91930 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 -990.80229 225.06392 -1215.86621 272.58078 DYNA PROP> 23.44029 -989.02596 233.18050 1.77634 228.37822 DYNA INTERN> 94.46492 116.04607 0.00000 36.03268 36.00301 DYNA EXTERN> -156.05406 -1190.86606 0.00000 -151.49278 0.00000 DYNA PRESS> 0.00000 -152.25215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99265 OLD TEMPERATURE - 272.5808 NEW TEMPERATURE - 268.5881 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1288176 VELOCITY : -4.81972580E-15 1.59274943E-15 4.53179600E-03 ANGULAR MOMENTUM : -215.01175 -173.99547 -4.40375168E-10 KINETIC ENERGY : 3.61163216E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28781 221.57840 -1215.86621 268.35938 DYNA PROP> 23.44029 -991.58640 229.69438 2.70141 227.99289 DYNA INTERN> 94.46492 116.04607 0.00000 36.03268 36.00301 DYNA EXTERN> -156.05406 -1190.86606 0.00000 -151.49278 0.00000 DYNA PRESS> 0.00000 -151.99526 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 -995.54180 252.90958 -1248.45138 306.30539 DYNA PROP> 20.77038 -992.45983 259.50631 3.08197 510.59656 DYNA INTERN> 75.57262 105.96898 0.00000 38.71095 34.68929 DYNA EXTERN> -180.96731 -1174.06917 0.00000 -148.35674 0.00000 DYNA PRESS> 0.00000 -340.39771 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 -994.99794 247.50217 -1242.50011 299.75634 DYNA PROP> 21.24847 -992.50379 254.84099 2.49416 24.51006 DYNA INTERN> 79.24803 119.51742 0.00000 31.21020 29.34162 DYNA EXTERN> -168.91708 -1182.53661 0.00000 -150.36370 0.00000 DYNA PRESS> 0.00000 -16.34004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.45220 245.63119 -1241.08339 297.49034 AVER PROP> 21.78421 -993.04356 252.85892 2.40864 248.22171 AVER INTERN> 83.29169 109.95644 0.00000 38.00101 35.39165 AVER EXTERN> -176.68677 -1178.63936 0.00000 -152.39805 0.00000 AVER PRESS> 0.00000 -165.48114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 802.00000 6.19914 9.20297 8.92289 11.14596 FLUC PROP> 0.68113 6.23608 9.07183 0.40297 289.04926 FLUC INTERN> 6.42454 6.27492 0.00000 4.28060 3.74456 FLUC EXTERN> 7.40479 7.17354 0.00000 3.19439 0.00000 FLUC PRESS> 0.00000 192.69951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22948278E-02 1.22948278E-02 E AT STEP 0 : -999.19712 -999.19712 CORR. COEFFICIENT : 0.56914150 0.56914150 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99794 247.50217 -1242.50011 299.75634 DYNA PROP> 21.24847 -992.26300 254.84099 2.73494 24.51006 DYNA INTERN> 79.24803 119.51742 0.00000 31.21020 29.34162 DYNA EXTERN> -168.91708 -1182.53661 0.00000 -150.36370 0.00000 DYNA PRESS> 0.00000 -16.34004 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 -994.61554 241.97783 -1236.59337 293.06566 DYNA PROP> 22.40597 -992.61729 249.72223 1.99825 -12.58697 DYNA INTERN> 82.32130 123.59426 0.00000 40.65215 29.65957 DYNA EXTERN> -188.85137 -1172.37911 0.00000 -151.59018 0.00000 DYNA PRESS> 0.00000 8.39131 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 -994.80489 236.71213 -1231.51702 286.68824 DYNA PROP> 22.06645 -992.58448 244.17826 2.22041 -61.40009 DYNA INTERN> 90.06221 97.89145 0.00000 41.12796 37.90821 DYNA EXTERN> -176.30692 -1169.73307 0.00000 -152.46686 0.00000 DYNA PRESS> 0.00000 40.93339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.80489 236.71213 -1231.51702 286.68824 DYNA PROP> 22.06645 -993.63037 244.17826 1.17452 -61.40009 DYNA INTERN> 90.06221 97.89145 0.00000 41.12796 37.90821 DYNA EXTERN> -176.30692 -1169.73307 0.00000 -152.46686 0.00000 DYNA PRESS> 0.00000 40.93339 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 -995.32578 248.44701 -1243.77279 300.90066 DYNA PROP> 21.16611 -992.50312 255.57285 2.82266 415.96658 DYNA INTERN> 79.42487 121.25061 0.00000 33.45468 33.71229 DYNA EXTERN> -178.34124 -1181.79614 0.00000 -151.47786 0.00000 DYNA PRESS> 0.00000 -277.31105 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 -993.94345 222.86292 -1216.80637 269.91509 DYNA PROP> 22.92331 -992.55064 231.03066 1.39281 257.56985 DYNA INTERN> 90.83739 128.37525 0.00000 35.68750 33.75687 DYNA EXTERN> -171.76064 -1185.99719 0.00000 -147.70555 0.00000 DYNA PRESS> 0.00000 -171.71323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.94345 222.86292 -1216.80637 269.91509 DYNA PROP> 22.92331 -992.02048 231.03066 1.92297 257.56985 DYNA INTERN> 90.83739 128.37525 0.00000 35.68750 33.75687 DYNA EXTERN> -171.76064 -1185.99719 0.00000 -147.70555 0.00000 DYNA PRESS> 0.00000 -171.71323 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 -995.38110 259.00236 -1254.38346 313.68452 DYNA PROP> 20.98141 -992.49256 265.86143 2.88854 433.29219 DYNA INTERN> 80.02871 108.34958 0.00000 30.46380 31.11565 DYNA EXTERN> -177.08844 -1177.78595 0.00000 -149.46682 0.00000 DYNA PRESS> 0.00000 -288.86146 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 -994.81040 249.66712 -1244.47751 302.37836 DYNA PROP> 21.80297 -992.52654 257.08494 2.28386 144.70388 DYNA INTERN> 75.66196 119.58716 0.00000 32.20215 33.87289 DYNA EXTERN> -173.37832 -1185.52426 0.00000 -146.89910 0.00000 DYNA PRESS> 0.00000 -96.46925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.81040 249.66712 -1244.47751 302.37836 DYNA PROP> 21.80297 -990.78220 257.08494 4.02820 144.70388 DYNA INTERN> 75.66196 119.58716 0.00000 32.20215 33.87289 DYNA EXTERN> -173.37832 -1185.52426 0.00000 -146.89910 0.00000 DYNA PRESS> 0.00000 -96.46925 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 -995.12609 246.89417 -1242.02026 299.01997 DYNA PROP> 22.10558 -992.56143 254.13318 2.56467 723.28146 DYNA INTERN> 100.06998 101.41794 0.00000 29.75240 37.49866 DYNA EXTERN> -179.68516 -1180.09839 0.00000 -150.97568 0.00000 DYNA PRESS> 0.00000 -482.18764 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 -994.33103 233.07853 -1227.40956 282.28749 DYNA PROP> 23.39476 -992.66504 241.11314 1.66598 -99.82820 DYNA INTERN> 94.37377 114.59034 0.00000 35.36727 40.36785 DYNA EXTERN> -177.44201 -1185.83632 0.00000 -148.83045 0.00000 DYNA PRESS> 0.00000 66.55213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.33103 233.07853 -1227.40956 282.28749 DYNA PROP> 23.39476 -993.03249 241.11314 1.29853 -99.82820 DYNA INTERN> 94.37377 114.59034 0.00000 35.36727 40.36785 DYNA EXTERN> -177.44201 -1185.83632 0.00000 -148.83045 0.00000 DYNA PRESS> 0.00000 66.55213 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 -995.98186 254.90425 -1250.88610 308.72118 DYNA PROP> 20.74984 -992.61729 261.72041 3.36457 -65.41282 DYNA INTERN> 78.52152 111.78774 0.00000 39.18827 36.84818 DYNA EXTERN> -173.20927 -1193.01269 0.00000 -151.00985 0.00000 DYNA PRESS> 0.00000 43.60854 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 -995.41882 250.31384 -1245.73266 303.16162 DYNA PROP> 21.60174 -992.63937 257.60226 2.77945 358.93536 DYNA INTERN> 80.35340 100.85589 0.00000 36.02185 35.16100 DYNA EXTERN> -165.04922 -1179.91529 0.00000 -153.16028 0.00000 DYNA PRESS> 0.00000 -239.29024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 804.00000 -995.01477 246.40251 -1241.41728 298.42451 AVER PROP> 21.88310 -992.56519 253.75123 2.44958 251.94793 AVER INTERN> 84.42167 110.09954 0.00000 36.19157 35.63948 AVER EXTERN> -176.38339 -1181.02108 0.00000 -150.36506 0.00000 AVER PRESS> 0.00000 -167.96529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 804.00000 0.41097 8.80501 9.07304 10.66397 FLUC PROP> 0.69545 0.08491 8.55709 0.43742 270.86044 FLUC INTERN> 6.55245 7.17588 0.00000 4.08810 4.58790 FLUC EXTERN> 7.15616 6.67723 0.00000 2.07677 0.00000 FLUC PRESS> 0.00000 180.57363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07567188E-04 -1.07567188E-04 E AT STEP 0 : -992.51135 -992.51135 CORR. COEFFICIENT : -0.36569067 -0.36569067 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41882 250.31384 -1245.73266 303.16162 DYNA PROP> 21.60174 -993.15781 257.60226 2.26101 358.93536 DYNA INTERN> 80.35340 100.85589 0.00000 36.02185 35.16100 DYNA EXTERN> -165.04922 -1179.91529 0.00000 -153.16028 0.00000 DYNA PRESS> 0.00000 -239.29024 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 -995.51158 255.35064 -1250.86222 309.26182 DYNA PROP> 21.58454 -992.61085 262.39721 2.90073 580.28553 DYNA INTERN> 88.28817 113.85993 0.00000 32.42417 34.42071 DYNA EXTERN> -186.29850 -1180.91549 0.00000 -152.64121 0.00000 DYNA PRESS> 0.00000 -386.85702 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 -994.99183 252.09185 -1247.08368 305.31502 DYNA PROP> 21.97863 -992.60084 259.54367 2.39099 288.08159 DYNA INTERN> 87.19418 113.30136 0.00000 36.76709 30.21607 DYNA EXTERN> -182.71596 -1182.83884 0.00000 -149.00759 0.00000 DYNA PRESS> 0.00000 -192.05440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99183 252.09185 -1247.08368 305.31502 DYNA PROP> 21.97863 -992.73167 259.54367 2.26016 288.08159 DYNA INTERN> 87.19418 113.30136 0.00000 36.76709 30.21607 DYNA EXTERN> -182.71596 -1182.83884 0.00000 -149.00759 0.00000 DYNA PRESS> 0.00000 -192.05440 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 -994.95529 245.39975 -1240.35504 297.21004 DYNA PROP> 21.75702 -992.57087 252.59930 2.38442 527.60876 DYNA INTERN> 86.33052 109.22948 0.00000 37.02329 35.90231 DYNA EXTERN> -168.73052 -1193.14754 0.00000 -146.96259 0.00000 DYNA PRESS> 0.00000 -351.73917 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 -994.92610 255.84895 -1250.77505 309.86534 DYNA PROP> 21.28968 -992.53664 263.01194 2.38947 573.05395 DYNA INTERN> 81.04595 108.82072 0.00000 46.60819 35.59531 DYNA EXTERN> -184.59810 -1189.55177 0.00000 -148.69535 0.00000 DYNA PRESS> 0.00000 -382.03596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.92610 255.84895 -1250.77505 309.86534 DYNA PROP> 21.28968 -991.54642 263.01194 3.37968 573.05395 DYNA INTERN> 81.04595 108.82072 0.00000 46.60819 35.59531 DYNA EXTERN> -184.59810 -1189.55177 0.00000 -148.69535 0.00000 DYNA PRESS> 0.00000 -382.03596 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 -995.07725 254.14168 -1249.21893 307.79762 DYNA PROP> 21.56976 -992.58446 261.42091 2.49279 6.28164 DYNA INTERN> 81.29080 111.29693 0.00000 31.39876 40.54023 DYNA EXTERN> -172.21511 -1193.16075 0.00000 -148.36978 0.00000 DYNA PRESS> 0.00000 -4.18776 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 -995.53230 248.45151 -1243.98381 300.90611 DYNA PROP> 20.41341 -992.68226 255.12044 2.85004 543.93775 DYNA INTERN> 78.68849 110.01868 0.00000 42.50410 34.40589 DYNA EXTERN> -183.67003 -1174.06684 0.00000 -151.86411 0.00000 DYNA PRESS> 0.00000 -362.62516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.53230 248.45151 -1243.98381 300.90611 DYNA PROP> 20.41341 -993.98211 255.12044 1.55019 543.93775 DYNA INTERN> 78.68849 110.01868 0.00000 42.50410 34.40589 DYNA EXTERN> -183.67003 -1174.06684 0.00000 -151.86411 0.00000 DYNA PRESS> 0.00000 -362.62516 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 -995.24653 257.19229 -1252.43882 311.49229 DYNA PROP> 21.54872 -992.73066 264.27865 2.51587 718.29059 DYNA INTERN> 82.70724 107.19997 0.00000 34.60353 38.92488 DYNA EXTERN> -173.34461 -1189.91656 0.00000 -152.61327 0.00000 DYNA PRESS> 0.00000 -478.86040 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 -995.20199 249.43933 -1244.64132 302.10248 DYNA PROP> 21.42992 -992.58514 256.42086 2.61685 202.31382 DYNA INTERN> 85.67559 115.11349 0.00000 29.73485 42.56074 DYNA EXTERN> -180.96633 -1188.05303 0.00000 -148.70662 0.00000 DYNA PRESS> 0.00000 -134.87588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.20199 249.43933 -1244.64132 302.10248 DYNA PROP> 21.42992 -992.72319 256.42086 2.47880 202.31382 DYNA INTERN> 85.67559 115.11349 0.00000 29.73485 42.56074 DYNA EXTERN> -180.96633 -1188.05303 0.00000 -148.70662 0.00000 DYNA PRESS> 0.00000 -134.87588 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 -994.60808 241.24922 -1235.85731 292.18323 DYNA PROP> 22.01518 -992.57350 248.61551 2.03458 516.18375 DYNA INTERN> 94.24052 110.47411 0.00000 39.04928 34.84339 DYNA EXTERN> -191.25231 -1176.50348 0.00000 -146.70881 0.00000 DYNA PRESS> 0.00000 -344.12250 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 -994.54573 252.29214 -1246.83787 305.55760 DYNA PROP> 21.38815 -992.52699 259.35829 2.01874 298.06210 DYNA INTERN> 77.56767 106.75608 0.00000 37.31076 44.53664 DYNA EXTERN> -183.82890 -1183.16199 0.00000 -146.01814 0.00000 DYNA PRESS> 0.00000 -198.70807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.01090 247.71262 -1242.72352 300.01121 AVER PROP> 21.62394 -992.60719 254.92404 2.40371 261.85496 AVER INTERN> 82.06099 110.79542 0.00000 38.50171 36.92131 AVER EXTERN> -176.73881 -1184.98951 0.00000 -149.27463 0.00000 AVER PRESS> 0.00000 -174.56997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 806.00000 0.35806 8.51750 8.72592 10.31577 FLUC PROP> 0.66258 0.08224 8.30609 0.38081 246.02623 FLUC INTERN> 6.63073 6.88466 0.00000 4.25724 4.16467 FLUC EXTERN> 7.27982 6.92552 0.00000 2.33618 0.00000 FLUC PRESS> 0.00000 164.01749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.45876228E-05 -2.45876228E-05 E AT STEP 0 : -992.59488 -992.59488 CORR. COEFFICIENT : -8.63018601E-02 -8.63018601E-02 VELOCITIES HAVE BEEN SCALED - 0.98797 OLD TEMPERATURE - 305.5576 NEW TEMPERATURE - 298.2525 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0971796 VELOCITY : 1.13135147E-14 8.83275486E-15 -7.62814906E-03 ANGULAR MOMENTUM : 13.975822 154.31581 4.51401606E-10 KINETIC ENERGY : 0.10232957 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74063 246.09724 -1246.83787 298.05479 DYNA PROP> 21.38815 -998.38537 253.16217 2.35526 297.43613 DYNA INTERN> 77.56767 106.75608 0.00000 37.31076 44.53664 DYNA EXTERN> -183.82890 -1183.16199 0.00000 -146.01814 0.00000 DYNA PRESS> 0.00000 -198.29075 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 -1000.37638 232.72283 -1233.09920 281.85669 DYNA PROP> 22.71427 -998.90463 240.62944 1.47175 -6.05680 DYNA INTERN> 79.11956 124.30106 0.00000 34.70991 47.15904 DYNA EXTERN> -176.97910 -1196.54293 0.00000 -144.86674 0.00000 DYNA PRESS> 0.00000 4.03787 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 -1001.13688 244.63848 -1245.77536 296.28805 DYNA PROP> 22.00537 -998.78179 251.83259 2.35509 57.59649 DYNA INTERN> 90.65118 104.76899 0.00000 35.81198 34.87823 DYNA EXTERN> -175.76780 -1190.29666 0.00000 -145.82128 0.00000 DYNA PRESS> 0.00000 -38.39766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.13688 244.63848 -1245.77536 296.28805 DYNA PROP> 22.00537 -996.41059 251.83259 4.72629 57.59649 DYNA INTERN> 90.65118 104.76899 0.00000 35.81198 34.87823 DYNA EXTERN> -175.76780 -1190.29666 0.00000 -145.82128 0.00000 DYNA PRESS> 0.00000 -38.39766 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 -1001.59945 234.04685 -1235.64631 283.46025 DYNA PROP> 20.79157 -998.72261 240.60893 2.87684 24.38680 DYNA INTERN> 78.13023 107.64984 0.00000 42.40825 37.99700 DYNA EXTERN> -178.28984 -1180.33344 0.00000 -143.20834 0.00000 DYNA PRESS> 0.00000 -16.25787 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 -1001.61392 250.61066 -1252.22458 303.52111 DYNA PROP> 21.01162 -998.87517 257.19498 2.73875 774.48331 DYNA INTERN> 81.21464 94.19534 0.00000 48.50812 34.51607 DYNA EXTERN> -187.06979 -1173.74696 0.00000 -149.84201 0.00000 DYNA PRESS> 0.00000 -516.32221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.61392 250.61066 -1252.22458 303.52111 DYNA PROP> 21.01162 -1000.16610 257.19498 1.44782 774.48331 DYNA INTERN> 81.21464 94.19534 0.00000 48.50812 34.51607 DYNA EXTERN> -187.06979 -1173.74696 0.00000 -149.84201 0.00000 DYNA PRESS> 0.00000 -516.32221 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 -1001.28442 237.40714 -1238.69156 287.52999 DYNA PROP> 21.12006 -998.89871 244.22717 2.38570 602.38249 DYNA INTERN> 80.11154 116.00557 0.00000 36.46813 35.99044 DYNA EXTERN> -172.36995 -1183.60351 0.00000 -151.29378 0.00000 DYNA PRESS> 0.00000 -401.58833 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 -1001.30021 250.06847 -1251.36868 302.86445 DYNA PROP> 21.33006 -998.97621 256.86669 2.32400 204.76243 DYNA INTERN> 76.02920 109.55381 0.00000 35.88607 40.56462 DYNA EXTERN> -177.71270 -1183.82429 0.00000 -151.86540 0.00000 DYNA PRESS> 0.00000 -136.50829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.30021 250.06847 -1251.36868 302.86445 DYNA PROP> 21.33006 -1000.23690 256.86669 1.06330 204.76243 DYNA INTERN> 76.02920 109.55381 0.00000 35.88607 40.56462 DYNA EXTERN> -177.71270 -1183.82429 0.00000 -151.86540 0.00000 DYNA PRESS> 0.00000 -136.50829 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 -1001.27014 253.80315 -1255.07328 307.38761 DYNA PROP> 21.02855 -998.86668 260.67270 2.40346 73.94356 DYNA INTERN> 81.96188 114.34953 0.00000 34.73560 34.83327 DYNA EXTERN> -190.13533 -1180.55178 0.00000 -150.26645 0.00000 DYNA PRESS> 0.00000 -49.29571 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 -1000.77939 237.75927 -1238.53866 287.95645 DYNA PROP> 21.85528 -998.79824 245.12887 1.98116 582.02203 DYNA INTERN> 86.75668 116.85960 0.00000 39.66529 36.43527 DYNA EXTERN> -177.91934 -1191.06981 0.00000 -149.26635 0.00000 DYNA PRESS> 0.00000 -388.01469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77939 237.75927 -1238.53866 287.95645 DYNA PROP> 21.85528 -999.08334 245.12887 1.69605 582.02203 DYNA INTERN> 86.75668 116.85960 0.00000 39.66529 36.43527 DYNA EXTERN> -177.91934 -1191.06981 0.00000 -149.26635 0.00000 DYNA PRESS> 0.00000 -388.01469 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 -1001.03028 253.73862 -1254.76890 307.30946 DYNA PROP> 20.72819 -998.89645 260.63804 2.13383 795.69062 DYNA INTERN> 74.16698 109.28277 0.00000 39.09927 34.79875 DYNA EXTERN> -178.42820 -1184.09625 0.00000 -149.59221 0.00000 DYNA PRESS> 0.00000 -530.46041 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 -1000.78260 237.21178 -1237.99438 287.29337 DYNA PROP> 21.74279 -998.89653 244.56258 1.88607 -109.25106 DYNA INTERN> 84.00703 111.69921 0.00000 44.55419 37.54982 DYNA EXTERN> -171.64394 -1194.28110 0.00000 -149.87958 0.00000 DYNA PRESS> 0.00000 72.83404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.16469 243.93072 -1245.09541 295.43086 AVER PROP> 21.33838 -998.83871 250.90924 2.32598 242.52974 AVER INTERN> 81.27009 111.87623 0.00000 38.48512 36.28863 AVER EXTERN> -179.07493 -1185.48039 0.00000 -148.46016 0.00000 AVER PRESS> 0.00000 -161.68649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 808.00000 0.38856 8.91921 9.17706 10.80229 FLUC PROP> 0.68442 0.07522 8.68346 0.42035 272.02748 FLUC INTERN> 6.86014 7.88152 0.00000 4.47029 4.20556 FLUC EXTERN> 6.46789 6.53755 0.00000 2.85574 0.00000 FLUC PRESS> 0.00000 181.35165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.35471376E-05 -8.35471376E-05 E AT STEP 0 : -998.79689 -998.79689 CORR. COEFFICIENT : -0.32063599 -0.32063599 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.78260 237.21178 -1237.99438 287.29337 DYNA PROP> 21.74279 -998.47941 244.56258 2.30319 -109.25106 DYNA INTERN> 84.00703 111.69921 0.00000 44.55419 37.54982 DYNA EXTERN> -171.64394 -1194.28110 0.00000 -149.87958 0.00000 DYNA PRESS> 0.00000 72.83404 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 -1000.52793 236.82858 -1237.35652 286.82927 DYNA PROP> 21.68648 -998.94873 244.52670 1.57920 250.29605 DYNA INTERN> 75.70608 118.25481 0.00000 48.38443 29.99904 DYNA EXTERN> -183.91028 -1176.21072 0.00000 -149.57988 0.00000 DYNA PRESS> 0.00000 -166.86403 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 -1001.55996 252.80009 -1254.36005 306.17279 DYNA PROP> 20.11541 -998.81475 259.40261 2.74521 145.41915 DYNA INTERN> 73.91755 111.96266 0.00000 37.05429 31.47520 DYNA EXTERN> -179.20891 -1180.85821 0.00000 -148.70262 0.00000 DYNA PRESS> 0.00000 -96.94610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03771 OLD TEMPERATURE - 306.1728 NEW TEMPERATURE - 329.6990 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0912740 VELOCITY : 2.32261175E-14 -4.58361328E-15 5.63227519E-04 ANGULAR MOMENTUM : 295.44103 216.93994 -2.43868797E-10 KINETIC ENERGY : 5.57866831E-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 -982.41073 271.94932 -1254.36005 329.36492 DYNA PROP> 20.11541 -980.20604 278.55652 2.20469 147.67042 DYNA INTERN> 73.91755 111.96266 0.00000 37.05429 31.47520 DYNA EXTERN> -179.20891 -1180.85821 0.00000 -148.70262 0.00000 DYNA PRESS> 0.00000 -98.44695 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 -981.77852 250.17450 -1231.95302 302.99286 DYNA PROP> 21.76327 -979.22308 257.37927 2.55544 -158.50996 DYNA INTERN> 85.02428 117.07667 0.00000 38.60844 40.61804 DYNA EXTERN> -175.53471 -1190.47908 0.00000 -147.26665 0.00000 DYNA PRESS> 0.00000 105.67331 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 -982.03628 253.82621 -1235.86249 307.41555 DYNA PROP> 21.35811 -979.18829 260.78233 2.84799 294.18575 DYNA INTERN> 78.16357 113.48114 0.00000 45.89000 42.67345 DYNA EXTERN> -184.41392 -1182.57728 0.00000 -149.07946 0.00000 DYNA PRESS> 0.00000 -196.12383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99142 OLD TEMPERATURE - 307.4155 NEW TEMPERATURE - 302.1629 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0921749 VELOCITY : 1.45206045E-15 1.42066506E-14 -7.44031440E-04 ANGULAR MOMENTUM : 93.419740 67.021134 7.89372237E-11 KINETIC ENERGY : 9.73521133E-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> 404400 808.80000 -986.40129 249.46120 -1235.86249 302.12897 DYNA PROP> 21.35811 -984.08191 256.41598 2.31937 293.61168 DYNA INTERN> 78.16357 113.48114 0.00000 45.89000 42.67345 DYNA EXTERN> -184.41392 -1182.57728 0.00000 -149.07946 0.00000 DYNA PRESS> 0.00000 -195.74112 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 -986.94805 264.94778 -1251.89583 320.88517 DYNA PROP> 20.11180 -983.66728 271.24668 3.28077 386.78618 DYNA INTERN> 70.40931 120.02698 0.00000 37.17637 32.05481 DYNA EXTERN> -176.65600 -1183.35236 0.00000 -151.55494 0.00000 DYNA PRESS> 0.00000 -257.85745 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 -986.54976 262.22147 -1248.77122 317.58326 DYNA PROP> 20.62470 -983.77860 268.92226 2.77116 27.39959 DYNA INTERN> 75.41880 115.01690 0.00000 33.83933 32.09080 DYNA EXTERN> -177.00199 -1177.00708 0.00000 -151.12799 0.00000 DYNA PRESS> 0.00000 -18.26639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.54976 262.22147 -1248.77122 317.58326 DYNA PROP> 20.62470 -983.88075 268.92226 2.66901 27.39959 DYNA INTERN> 75.41880 115.01690 0.00000 33.83933 32.09080 DYNA EXTERN> -177.00199 -1177.00708 0.00000 -151.12799 0.00000 DYNA PRESS> 0.00000 -18.26639 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 -985.92429 242.21814 -1228.14243 293.35670 DYNA PROP> 21.58356 -983.77298 249.54053 2.15131 -25.21495 DYNA INTERN> 81.93536 119.39345 0.00000 38.86328 40.46128 DYNA EXTERN> -162.21716 -1196.91958 0.00000 -149.65907 0.00000 DYNA PRESS> 0.00000 16.80997 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 -985.54249 239.16166 -1224.70415 289.65493 DYNA PROP> 22.43606 -983.71712 246.77908 1.82537 177.90873 DYNA INTERN> 96.75991 111.17755 0.00000 47.24593 40.06739 DYNA EXTERN> -187.14920 -1184.13405 0.00000 -148.67168 0.00000 DYNA PRESS> 0.00000 -118.60582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97174 OLD TEMPERATURE - 289.6549 NEW TEMPERATURE - 273.5146 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1346214 VELOCITY : -1.51818774E-14 -6.56190794E-16 -2.84249753E-03 ANGULAR MOMENTUM : 46.085973 -71.881208 1.61794734E-10 KINETIC ENERGY : 1.42089832E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91016 225.79399 -1224.70415 273.46499 DYNA PROP> 22.43606 -996.37045 233.40771 2.53972 176.09348 DYNA INTERN> 96.75991 111.17755 0.00000 47.24593 40.06739 DYNA EXTERN> -187.14920 -1184.13405 0.00000 -148.67168 0.00000 DYNA PRESS> 0.00000 -117.39565 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 -999.80795 235.86173 -1235.66968 285.65829 DYNA PROP> 21.05331 -997.35257 242.56419 2.45539 282.39654 DYNA INTERN> 78.01979 112.65964 0.00000 43.96679 35.68347 DYNA EXTERN> -189.50585 -1164.62545 0.00000 -151.86808 0.00000 DYNA PRESS> 0.00000 -188.26436 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 -999.35797 253.66373 -1253.02170 307.21877 DYNA PROP> 21.78968 -997.30203 261.04828 2.05594 508.76699 DYNA INTERN> 75.57279 111.59537 0.00000 32.93628 37.28270 DYNA EXTERN> -169.51465 -1188.75036 0.00000 -152.14383 0.00000 DYNA PRESS> 0.00000 -339.17799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.95775 246.36254 -1237.32028 298.37610 AVER PROP> 21.42790 -988.58707 253.47238 2.37068 251.83495 AVER INTERN> 81.67901 113.72126 0.00000 41.08087 36.33791 AVER EXTERN> -178.19025 -1182.10216 0.00000 -149.84693 0.00000 AVER PRESS> 0.00000 -167.88996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 810.00000 7.92287 10.49454 9.96951 12.71021 FLUC PROP> 0.68998 7.95032 10.31959 0.43483 274.46803 FLUC INTERN> 6.53928 7.70804 0.00000 4.11741 4.33312 FLUC EXTERN> 6.69071 6.06704 0.00000 1.51586 0.00000 FLUC PRESS> 0.00000 182.97869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.49734075E-04 -6.49734075E-04 E AT STEP 0 : -988.26187 -988.26187 CORR. COEFFICIENT : -2.35917562E-02 -2.35917562E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.35797 253.66373 -1253.02170 307.21877 DYNA PROP> 21.78968 -994.81584 261.04828 4.54213 508.76699 DYNA INTERN> 75.57279 111.59537 0.00000 32.93628 37.28270 DYNA EXTERN> -169.51465 -1188.75036 0.00000 -152.14383 0.00000 DYNA PRESS> 0.00000 -339.17799 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 -999.63410 247.24313 -1246.87723 299.44261 DYNA PROP> 21.94242 -997.21788 254.40945 2.41622 277.30998 DYNA INTERN> 76.79942 104.98374 0.00000 47.14880 42.95298 DYNA EXTERN> -183.04650 -1184.04514 0.00000 -151.67053 0.00000 DYNA PRESS> 0.00000 -184.87332 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 -999.07549 241.47645 -1240.55194 292.45842 DYNA PROP> 22.15524 -997.25177 248.94167 1.82372 151.92311 DYNA INTERN> 84.09634 101.02519 0.00000 45.69482 42.05160 DYNA EXTERN> -182.91656 -1182.28015 0.00000 -148.22319 0.00000 DYNA PRESS> 0.00000 -101.28207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07549 241.47645 -1240.55194 292.45842 DYNA PROP> 22.15524 -996.40518 248.94167 2.67031 151.92311 DYNA INTERN> 84.09634 101.02519 0.00000 45.69482 42.05160 DYNA EXTERN> -182.91656 -1182.28015 0.00000 -148.22319 0.00000 DYNA PRESS> 0.00000 -101.28207 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 -1000.05089 251.93670 -1251.98759 305.12712 DYNA PROP> 20.54157 -997.27003 258.64488 2.78086 166.45481 DYNA INTERN> 70.19092 109.35856 0.00000 36.09839 42.35023 DYNA EXTERN> -173.91594 -1187.65221 0.00000 -148.41754 0.00000 DYNA PRESS> 0.00000 -110.96987 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 -999.52871 252.76254 -1252.29125 306.12731 DYNA PROP> 22.32110 -997.33577 260.01490 2.19294 188.68108 DYNA INTERN> 88.89895 103.12425 0.00000 40.34751 30.44260 DYNA EXTERN> -184.53379 -1182.19635 0.00000 -148.37443 0.00000 DYNA PRESS> 0.00000 -125.78739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.52871 252.76254 -1252.29125 306.12731 DYNA PROP> 22.32110 -994.59278 260.01490 4.93593 188.68108 DYNA INTERN> 88.89895 103.12425 0.00000 40.34751 30.44260 DYNA EXTERN> -184.53379 -1182.19635 0.00000 -148.37443 0.00000 DYNA PRESS> 0.00000 -125.78739 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 -999.57629 245.54681 -1245.12310 297.38815 DYNA PROP> 21.81212 -997.40208 252.76849 2.17421 55.71900 DYNA INTERN> 74.23268 131.87572 0.00000 41.37645 33.30579 DYNA EXTERN> -190.09024 -1187.86238 0.00000 -147.96112 0.00000 DYNA PRESS> 0.00000 -37.14600 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 -999.47420 245.12228 -1244.59648 296.87399 DYNA PROP> 21.23764 -997.33925 252.18119 2.13495 246.14981 DYNA INTERN> 78.88807 115.73940 0.00000 40.61475 31.34235 DYNA EXTERN> -182.58652 -1181.68032 0.00000 -146.91421 0.00000 DYNA PRESS> 0.00000 -164.09987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.47420 245.12228 -1244.59648 296.87399 DYNA PROP> 21.23764 -997.80475 252.18119 1.66945 246.14981 DYNA INTERN> 78.88807 115.73940 0.00000 40.61475 31.34235 DYNA EXTERN> -182.58652 -1181.68032 0.00000 -146.91421 0.00000 DYNA PRESS> 0.00000 -164.09987 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 -999.90753 239.63687 -1239.54440 290.23046 DYNA PROP> 20.36492 -997.27138 246.21939 2.63616 -2.07423 DYNA INTERN> 76.21586 107.28044 0.00000 48.61293 40.87163 DYNA EXTERN> -179.84223 -1185.08304 0.00000 -147.59999 0.00000 DYNA PRESS> 0.00000 1.38282 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 -999.37982 238.20084 -1237.58067 288.49125 DYNA PROP> 21.14286 -997.22505 245.28427 2.15477 -171.49904 DYNA INTERN> 77.91794 121.38636 0.00000 34.62901 41.71905 DYNA EXTERN> -182.61388 -1182.19028 0.00000 -148.42887 0.00000 DYNA PRESS> 0.00000 114.33270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37982 238.20084 -1237.58067 288.49125 DYNA PROP> 21.14286 -998.05516 245.28427 1.32466 -171.49904 DYNA INTERN> 77.91794 121.38636 0.00000 34.62901 41.71905 DYNA EXTERN> -182.61388 -1182.19028 0.00000 -148.42887 0.00000 DYNA PRESS> 0.00000 114.33270 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 -999.83998 240.59756 -1240.43755 291.39398 DYNA PROP> 20.54627 -997.19910 247.20230 2.64089 195.75557 DYNA INTERN> 65.25723 124.26649 0.00000 48.86882 44.61217 DYNA EXTERN> -188.97544 -1183.60735 0.00000 -150.85948 0.00000 DYNA PRESS> 0.00000 -130.50372 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 -1000.41101 245.14006 -1245.55107 296.89552 DYNA PROP> 20.30587 -997.25929 251.32278 3.15172 104.70400 DYNA INTERN> 71.71648 105.01695 0.00000 44.30006 36.10498 DYNA EXTERN> -175.33039 -1175.36963 0.00000 -151.98951 0.00000 DYNA PRESS> 0.00000 -69.80266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.60874 243.13586 -1242.74460 294.46819 AVER PROP> 21.32241 -997.27405 250.14063 2.33469 264.07076 AVER INTERN> 80.49410 112.72213 0.00000 41.00395 36.76236 AVER EXTERN> -179.86587 -1184.70931 0.00000 -149.15196 0.00000 AVER PRESS> 0.00000 -176.04717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 812.00000 0.39438 8.74098 9.00077 10.58643 FLUC PROP> 0.68310 0.07503 8.50472 0.42586 255.41667 FLUC INTERN> 6.23825 6.82984 0.00000 4.66950 4.23877 FLUC EXTERN> 5.71584 5.96924 0.00000 2.17168 0.00000 FLUC PRESS> 0.00000 170.27778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.80674671E-05 -2.80674671E-05 E AT STEP 0 : -997.26000 -997.26000 CORR. COEFFICIENT : -0.10799274 -0.10799274 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.41101 245.14006 -1245.55107 296.89552 DYNA PROP> 20.30587 -999.21286 251.32278 1.19815 104.70400 DYNA INTERN> 71.71648 105.01695 0.00000 44.30006 36.10498 DYNA EXTERN> -175.33039 -1175.36963 0.00000 -151.98951 0.00000 DYNA PRESS> 0.00000 -69.80266 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 -999.92010 250.74004 -1250.66014 303.67780 DYNA PROP> 20.65465 -997.13914 257.37350 2.78096 693.88264 DYNA INTERN> 76.69884 112.44362 0.00000 43.14820 29.26213 DYNA EXTERN> -176.31825 -1189.39990 0.00000 -146.49479 0.00000 DYNA PRESS> 0.00000 -462.58842 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 -999.75752 240.68755 -1240.44508 291.50298 DYNA PROP> 21.16712 -997.17145 247.47273 2.58607 -395.73829 DYNA INTERN> 75.55068 109.40985 0.00000 41.36856 39.76347 DYNA EXTERN> -173.11629 -1189.27114 0.00000 -144.15020 0.00000 DYNA PRESS> 0.00000 263.82553 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> 406200 812.40000 -999.75752 240.68755 -1240.44508 291.50298 DYNA PROP> 21.16712 -997.64981 247.47273 2.10771 -395.73829 DYNA INTERN> 75.55068 109.40985 0.00000 41.36856 39.76347 DYNA EXTERN> -173.11629 -1189.27114 0.00000 -144.15020 0.00000 DYNA PRESS> 0.00000 263.82553 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 -999.09958 230.26589 -1229.36546 278.88102 DYNA PROP> 22.43996 -997.49379 237.96600 1.60579 302.05099 DYNA INTERN> 92.43500 111.65980 0.00000 46.52185 36.89062 DYNA EXTERN> -181.94209 -1184.79448 0.00000 -150.13617 0.00000 DYNA PRESS> 0.00000 -201.36733 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 -999.95550 249.21588 -1249.17139 301.83186 DYNA PROP> 20.52243 -997.29325 256.00212 2.66225 468.49914 DYNA INTERN> 74.89080 114.85100 0.00000 44.34241 37.92903 DYNA EXTERN> -192.35766 -1182.53142 0.00000 -146.29555 0.00000 DYNA PRESS> 0.00000 -312.33276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.95550 249.21588 -1249.17139 301.83186 DYNA PROP> 20.52243 -995.58111 256.00212 4.37439 468.49914 DYNA INTERN> 74.89080 114.85100 0.00000 44.34241 37.92903 DYNA EXTERN> -192.35766 -1182.53142 0.00000 -146.29555 0.00000 DYNA PRESS> 0.00000 -312.33276 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 -999.83396 253.51297 -1253.34693 307.03617 DYNA PROP> 19.81350 -997.26355 260.14335 2.57041 -81.65225 DYNA INTERN> 70.57537 117.86543 0.00000 35.70756 38.37659 DYNA EXTERN> -177.90752 -1190.66779 0.00000 -147.29657 0.00000 DYNA PRESS> 0.00000 54.43483 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 -999.65033 252.82197 -1252.47230 306.19928 DYNA PROP> 21.17260 -997.28598 259.60137 2.36436 449.26555 DYNA INTERN> 82.34020 106.40423 0.00000 42.91822 29.63263 DYNA EXTERN> -183.29203 -1180.94220 0.00000 -149.53334 0.00000 DYNA PRESS> 0.00000 -299.51037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65033 252.82197 -1252.47230 306.19928 DYNA PROP> 21.17260 -997.32780 259.60137 2.32253 449.26555 DYNA INTERN> 82.34020 106.40423 0.00000 42.91822 29.63263 DYNA EXTERN> -183.29203 -1180.94220 0.00000 -149.53334 0.00000 DYNA PRESS> 0.00000 -299.51037 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 -999.26502 246.99938 -1246.26440 299.14739 DYNA PROP> 21.56781 -997.33615 254.28509 1.92887 454.91947 DYNA INTERN> 84.70978 110.25502 0.00000 37.88121 36.67009 DYNA EXTERN> -175.82597 -1192.30552 0.00000 -147.64902 0.00000 DYNA PRESS> 0.00000 -303.27964 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 -1000.26805 254.20831 -1254.47637 307.87832 DYNA PROP> 20.14838 -997.28325 260.44599 2.98481 209.20628 DYNA INTERN> 71.41493 108.67501 0.00000 43.90150 42.37424 DYNA EXTERN> -185.87020 -1188.22146 0.00000 -146.75039 0.00000 DYNA PRESS> 0.00000 -139.47086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.26805 254.20831 -1254.47637 307.87832 DYNA PROP> 20.14838 -1000.28212 260.44599 -0.01406 209.20628 DYNA INTERN> 71.41493 108.67501 0.00000 43.90150 42.37424 DYNA EXTERN> -185.87020 -1188.22146 0.00000 -146.75039 0.00000 DYNA PRESS> 0.00000 -139.47086 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 -999.71732 255.10152 -1254.81884 308.96011 DYNA PROP> 21.48123 -997.34080 262.12899 2.37652 -327.47468 DYNA INTERN> 76.57848 107.39056 0.00000 38.64170 40.30037 DYNA EXTERN> -175.84605 -1193.24430 0.00000 -148.63961 0.00000 DYNA PRESS> 0.00000 218.31645 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 -999.38193 236.75740 -1236.13932 286.74306 DYNA PROP> 21.94929 -997.24009 244.18203 2.14183 628.85064 DYNA INTERN> 86.66540 104.15053 0.00000 37.24229 41.67166 DYNA EXTERN> -178.36246 -1175.21642 0.00000 -152.29031 0.00000 DYNA PRESS> 0.00000 -419.23376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.60474 243.05607 -1242.66080 294.37154 AVER PROP> 21.23221 -997.27959 250.03073 2.32514 243.02025 AVER INTERN> 81.18472 111.81500 0.00000 42.10940 36.03487 AVER EXTERN> -180.19582 -1185.99912 0.00000 -147.60985 0.00000 AVER PRESS> 0.00000 -162.01350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 814.00000 0.39146 8.84428 9.09915 10.71154 FLUC PROP> 0.67154 0.07379 8.58971 0.41882 294.97894 FLUC INTERN> 6.24788 6.33720 0.00000 4.36407 4.26205 FLUC EXTERN> 6.58245 6.70893 0.00000 2.16823 0.00000 FLUC PRESS> 0.00000 196.65262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63650930E-06 1.63650930E-06 E AT STEP 0 : -997.28041 -997.28041 CORR. COEFFICIENT : 6.40235543E-03 6.40235543E-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> 407000 814.00000 -999.38193 236.75740 -1236.13932 286.74306 DYNA PROP> 21.94929 -994.74088 244.18203 4.64105 628.85064 DYNA INTERN> 86.66540 104.15053 0.00000 37.24229 41.67166 DYNA EXTERN> -178.36246 -1175.21642 0.00000 -152.29031 0.00000 DYNA PRESS> 0.00000 -419.23376 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 -999.56188 247.26938 -1246.83126 299.47440 DYNA PROP> 21.37172 -997.31741 254.25092 2.24447 585.73108 DYNA INTERN> 83.99700 110.48012 0.00000 43.92159 39.28105 DYNA EXTERN> -190.90236 -1181.03117 0.00000 -152.57749 0.00000 DYNA PRESS> 0.00000 -390.48739 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 -999.15329 248.36263 -1247.51593 300.79846 DYNA PROP> 20.54433 -997.14625 255.26952 2.00704 237.76797 DYNA INTERN> 79.65424 105.70631 0.00000 42.84317 38.85613 DYNA EXTERN> -182.64585 -1185.95704 0.00000 -145.97289 0.00000 DYNA PRESS> 0.00000 -158.51198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.15329 248.36263 -1247.51593 300.79846 DYNA PROP> 20.54433 -997.09193 255.26952 2.06137 237.76797 DYNA INTERN> 79.65424 105.70631 0.00000 42.84317 38.85613 DYNA EXTERN> -182.64585 -1185.95704 0.00000 -145.97289 0.00000 DYNA PRESS> 0.00000 -158.51198 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 -999.72138 245.39744 -1245.11883 297.20724 DYNA PROP> 20.20942 -997.09704 251.81430 2.62435 -115.99836 DYNA INTERN> 69.58468 123.71397 0.00000 44.37091 36.38400 DYNA EXTERN> -182.04310 -1191.07112 0.00000 -146.05817 0.00000 DYNA PRESS> 0.00000 77.33224 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 -999.48182 244.64640 -1244.12823 296.29764 DYNA PROP> 20.46847 -997.24279 251.31019 2.23903 264.62219 DYNA INTERN> 75.37406 102.92966 0.00000 46.50731 43.27403 DYNA EXTERN> -179.88033 -1185.17231 0.00000 -147.16065 0.00000 DYNA PRESS> 0.00000 -176.41479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.48182 244.64640 -1244.12823 296.29764 DYNA PROP> 20.46847 -996.80285 251.31019 2.67897 264.62219 DYNA INTERN> 75.37406 102.92966 0.00000 46.50731 43.27403 DYNA EXTERN> -179.88033 -1185.17231 0.00000 -147.16065 0.00000 DYNA PRESS> 0.00000 -176.41479 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 -999.03696 234.66657 -1233.70354 284.21081 DYNA PROP> 21.09777 -997.30851 241.80495 1.72845 406.10416 DYNA INTERN> 78.36747 114.09573 0.00000 49.25164 34.71758 DYNA EXTERN> -186.45229 -1175.49926 0.00000 -148.18439 0.00000 DYNA PRESS> 0.00000 -270.73611 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 -999.47862 240.19908 -1239.67769 290.91137 DYNA PROP> 20.42150 -997.28307 246.93055 2.19555 -5.42405 DYNA INTERN> 77.90260 111.81345 0.00000 40.52271 40.08192 DYNA EXTERN> -169.46359 -1191.81437 0.00000 -148.72041 0.00000 DYNA PRESS> 0.00000 3.61603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.47862 240.19908 -1239.67769 290.91137 DYNA PROP> 20.42150 -996.65809 246.93055 2.82053 -5.42405 DYNA INTERN> 77.90260 111.81345 0.00000 40.52271 40.08192 DYNA EXTERN> -169.46359 -1191.81437 0.00000 -148.72041 0.00000 DYNA PRESS> 0.00000 3.61603 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 -999.89443 238.82962 -1238.72405 289.25279 DYNA PROP> 20.21089 -997.24798 245.34915 2.64645 290.94984 DYNA INTERN> 71.10686 110.70223 0.00000 39.53676 41.58129 DYNA EXTERN> -162.08167 -1186.30809 0.00000 -153.26142 0.00000 DYNA PRESS> 0.00000 -193.96656 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 -999.41811 243.36761 -1242.78572 294.74886 DYNA PROP> 21.07997 -997.25664 250.19405 2.16147 -82.52710 DYNA INTERN> 77.65458 111.33056 0.00000 43.77132 41.93228 DYNA EXTERN> -186.73761 -1178.79778 0.00000 -151.93907 0.00000 DYNA PRESS> 0.00000 55.01807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.41811 243.36761 -1242.78572 294.74886 DYNA PROP> 21.07997 -998.92130 250.19405 0.49681 -82.52710 DYNA INTERN> 77.65458 111.33056 0.00000 43.77132 41.93228 DYNA EXTERN> -186.73761 -1178.79778 0.00000 -151.93907 0.00000 DYNA PRESS> 0.00000 55.01807 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 -999.32751 240.18842 -1239.51594 290.89846 DYNA PROP> 21.06701 -997.24130 247.04995 2.08621 -230.35496 DYNA INTERN> 74.26463 108.24410 0.00000 44.69166 43.70577 DYNA EXTERN> -168.06908 -1188.22065 0.00000 -154.13238 0.00000 DYNA PRESS> 0.00000 153.56998 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 -999.09027 240.84934 -1239.93961 291.69892 DYNA PROP> 21.46192 -997.27182 247.91158 1.81845 745.35002 DYNA INTERN> 88.56423 107.86918 0.00000 32.73934 39.93773 DYNA EXTERN> -176.82397 -1175.46494 0.00000 -156.76117 0.00000 DYNA PRESS> 0.00000 -496.90001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.48166 242.26868 -1241.75035 293.41792 AVER PROP> 20.76240 -997.22655 249.03664 2.25511 245.19984 AVER INTERN> 77.38028 112.49242 0.00000 41.57339 37.12953 AVER EXTERN> -178.63856 -1181.42203 0.00000 -150.26538 0.00000 AVER PRESS> 0.00000 -163.46656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 816.00000 0.32966 8.69655 8.88020 10.53262 FLUC PROP> 0.59075 0.06135 8.52151 0.35517 264.73760 FLUC INTERN> 5.74033 6.90949 0.00000 4.10085 4.65723 FLUC EXTERN> 7.01173 7.40047 0.00000 3.25474 0.00000 FLUC PRESS> 0.00000 176.49173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.84175694E-05 -4.84175694E-05 E AT STEP 0 : -997.20232 -997.20232 CORR. COEFFICIENT : -0.22782326 -0.22782326 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09027 240.84934 -1239.93961 291.69892 DYNA PROP> 21.46192 -997.26939 247.91158 1.82088 745.35002 DYNA INTERN> 88.56423 107.86918 0.00000 32.73934 39.93773 DYNA EXTERN> -176.82397 -1175.46494 0.00000 -156.76117 0.00000 DYNA PRESS> 0.00000 -496.90001 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 -999.20992 238.71038 -1237.92030 289.10837 DYNA PROP> 20.66223 -997.22666 245.51316 1.98326 72.73947 DYNA INTERN> 77.21417 107.87996 0.00000 38.97017 39.28031 DYNA EXTERN> -172.74608 -1176.07651 0.00000 -152.44231 0.00000 DYNA PRESS> 0.00000 -48.49298 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 -999.51711 236.04554 -1235.56265 285.88091 DYNA PROP> 20.03889 -997.24928 242.43600 2.26783 729.56595 DYNA INTERN> 77.37373 108.39021 0.00000 41.41706 45.35020 DYNA EXTERN> -173.68117 -1182.85705 0.00000 -151.55564 0.00000 DYNA PRESS> 0.00000 -486.37730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.51711 236.04554 -1235.56265 285.88091 DYNA PROP> 20.03889 -998.69329 242.43600 0.82382 729.56595 DYNA INTERN> 77.37373 108.39021 0.00000 41.41706 45.35020 DYNA EXTERN> -173.68117 -1182.85705 0.00000 -151.55564 0.00000 DYNA PRESS> 0.00000 -486.37730 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 -999.24277 245.73803 -1244.98080 297.61974 DYNA PROP> 20.62482 -997.21209 252.41407 2.03068 307.99149 DYNA INTERN> 83.26966 104.84727 0.00000 41.83658 38.12007 DYNA EXTERN> -171.43859 -1189.50318 0.00000 -152.11262 0.00000 DYNA PRESS> 0.00000 -205.32766 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 -999.35644 237.73697 -1237.09342 287.92945 DYNA PROP> 20.87006 -997.25912 244.33470 2.09733 159.20990 DYNA INTERN> 75.09307 111.15417 0.00000 41.65732 40.85500 DYNA EXTERN> -161.44044 -1193.94815 0.00000 -150.46438 0.00000 DYNA PRESS> 0.00000 -106.13993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.35644 237.73697 -1237.09342 287.92945 DYNA PROP> 20.87006 -997.95097 244.33470 1.40548 159.20990 DYNA INTERN> 75.09307 111.15417 0.00000 41.65732 40.85500 DYNA EXTERN> -161.44044 -1193.94815 0.00000 -150.46438 0.00000 DYNA PRESS> 0.00000 -106.13993 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 -1000.11317 256.80140 -1256.91456 311.01887 DYNA PROP> 19.53529 -997.18937 262.75547 2.92380 209.41210 DYNA INTERN> 65.82605 110.41593 0.00000 36.73795 36.95409 DYNA EXTERN> -169.60857 -1186.59942 0.00000 -150.64059 0.00000 DYNA PRESS> 0.00000 -139.60807 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 -998.66309 223.83833 -1222.50142 271.09644 DYNA PROP> 21.59530 -997.31978 231.05805 1.34331 -364.27240 DYNA INTERN> 85.34419 113.56110 0.00000 43.77310 41.06545 DYNA EXTERN> -178.02516 -1178.23200 0.00000 -149.98810 0.00000 DYNA PRESS> 0.00000 242.84827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66309 223.83833 -1222.50142 271.09644 DYNA PROP> 21.59530 -997.00401 231.05805 1.65908 -364.27240 DYNA INTERN> 85.34419 113.56110 0.00000 43.77310 41.06545 DYNA EXTERN> -178.02516 -1178.23200 0.00000 -149.98810 0.00000 DYNA PRESS> 0.00000 242.84827 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 -999.51081 259.70955 -1259.22036 314.54101 DYNA PROP> 20.45582 -997.17345 266.20194 2.33736 546.54443 DYNA INTERN> 88.48391 99.16034 0.00000 40.86772 26.72384 DYNA EXTERN> -180.79346 -1183.71695 0.00000 -149.94576 0.00000 DYNA PRESS> 0.00000 -364.36295 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 -999.65001 261.25739 -1260.90740 316.41564 DYNA PROP> 20.50579 -997.33386 267.71995 2.31616 407.94911 DYNA INTERN> 73.27335 109.10071 0.00000 37.04270 35.22035 DYNA EXTERN> -191.53855 -1170.04779 0.00000 -153.95817 0.00000 DYNA PRESS> 0.00000 -271.96607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65001 261.25739 -1260.90740 316.41564 DYNA PROP> 20.50579 -999.41717 267.71995 0.23284 407.94911 DYNA INTERN> 73.27335 109.10071 0.00000 37.04270 35.22035 DYNA EXTERN> -191.53855 -1170.04779 0.00000 -153.95817 0.00000 DYNA PRESS> 0.00000 -271.96607 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 -998.98470 239.69835 -1238.68305 290.30493 DYNA PROP> 21.25662 -997.28406 246.82633 1.70064 483.42998 DYNA INTERN> 76.90640 121.08805 0.00000 33.94546 37.24454 DYNA EXTERN> -173.10315 -1183.99071 0.00000 -150.77364 0.00000 DYNA PRESS> 0.00000 -322.28665 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 -999.08955 249.18692 -1248.27647 301.79678 DYNA PROP> 20.87741 -997.21708 256.14572 1.87247 372.96893 DYNA INTERN> 82.65730 98.53027 0.00000 32.79493 32.25092 DYNA EXTERN> -165.34177 -1178.06347 0.00000 -151.10465 0.00000 DYNA PRESS> 0.00000 -248.64595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.41172 244.34263 -1243.75434 295.92973 AVER PROP> 20.55577 -997.22093 250.91384 2.19078 253.36563 AVER INTERN> 76.66215 109.83112 0.00000 41.23666 36.43866 AVER EXTERN> -177.03617 -1179.27698 0.00000 -151.60979 0.00000 AVER PRESS> 0.00000 -168.91042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 818.00000 0.33421 8.29274 8.48881 10.04355 FLUC PROP> 0.57825 0.05866 8.11584 0.36137 296.09637 FLUC INTERN> 5.86389 7.46427 0.00000 4.46669 4.58508 FLUC EXTERN> 7.92535 6.71140 0.00000 1.80538 0.00000 FLUC PRESS> 0.00000 197.39758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.32557102E-05 -3.32557102E-05 E AT STEP 0 : -997.20429 -997.20429 CORR. COEFFICIENT : -0.16365384 -0.16365384 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08955 249.18692 -1248.27647 301.79678 DYNA PROP> 20.87741 -996.26735 256.14572 2.82220 372.96893 DYNA INTERN> 82.65730 98.53027 0.00000 32.79493 32.25092 DYNA EXTERN> -165.34177 -1178.06347 0.00000 -151.10465 0.00000 DYNA PRESS> 0.00000 -248.64595 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 -998.97271 238.34628 -1237.31900 288.66740 DYNA PROP> 21.42739 -997.20222 245.49049 1.77049 524.97056 DYNA INTERN> 76.32827 123.27002 0.00000 43.24231 32.83810 DYNA EXTERN> -173.99002 -1186.05261 0.00000 -152.95508 0.00000 DYNA PRESS> 0.00000 -349.98038 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 -998.71824 232.59983 -1231.31807 281.70772 DYNA PROP> 21.69002 -997.20649 239.99122 1.51175 196.81062 DYNA INTERN> 82.90429 129.31573 0.00000 41.88703 35.08912 DYNA EXTERN> -181.69481 -1189.31926 0.00000 -149.50017 0.00000 DYNA PRESS> 0.00000 -131.20708 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> 409200 818.40000 -998.71824 232.59983 -1231.31807 281.70772 DYNA PROP> 21.69002 -996.09443 239.99122 2.62381 196.81062 DYNA INTERN> 82.90429 129.31573 0.00000 41.88703 35.08912 DYNA EXTERN> -181.69481 -1189.31926 0.00000 -149.50017 0.00000 DYNA PRESS> 0.00000 -131.20708 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 -999.59923 254.96480 -1254.56403 308.79452 DYNA PROP> 20.18621 -997.12093 261.36719 2.47830 129.18944 DYNA INTERN> 71.08611 113.35494 0.00000 49.43854 30.11741 DYNA EXTERN> -177.55414 -1191.37335 0.00000 -149.63354 0.00000 DYNA PRESS> 0.00000 -86.12629 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 -998.77918 228.11743 -1226.89661 276.27898 DYNA PROP> 21.43296 -997.14856 235.42911 1.63062 -3.08051 DYNA INTERN> 78.27428 112.04977 0.00000 51.47598 45.65119 DYNA EXTERN> -182.36945 -1181.31770 0.00000 -150.66068 0.00000 DYNA PRESS> 0.00000 2.05367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77918 228.11743 -1226.89661 276.27898 DYNA PROP> 21.43296 -995.63134 235.42911 3.14784 -3.08051 DYNA INTERN> 78.27428 112.04977 0.00000 51.47598 45.65119 DYNA EXTERN> -182.36945 -1181.31770 0.00000 -150.66068 0.00000 DYNA PRESS> 0.00000 2.05367 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 -998.51433 235.37770 -1233.89203 285.07207 DYNA PROP> 22.48503 -997.21771 242.96709 1.29663 648.72060 DYNA INTERN> 91.06511 108.84597 0.00000 47.48562 32.44345 DYNA EXTERN> -180.61151 -1186.26895 0.00000 -146.85172 0.00000 DYNA PRESS> 0.00000 -432.48040 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 -999.83225 246.40042 -1246.23267 298.42198 DYNA PROP> 20.18995 -997.04775 252.71185 2.78450 679.81506 DYNA INTERN> 75.35679 101.55406 0.00000 44.06729 38.00905 DYNA EXTERN> -177.97618 -1184.99200 0.00000 -142.25168 0.00000 DYNA PRESS> 0.00000 -453.21004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.83225 246.40042 -1246.23267 298.42198 DYNA PROP> 20.18995 -996.66621 252.71185 3.16604 679.81506 DYNA INTERN> 75.35679 101.55406 0.00000 44.06729 38.00905 DYNA EXTERN> -177.97618 -1184.99200 0.00000 -142.25168 0.00000 DYNA PRESS> 0.00000 -453.21004 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 -999.56153 257.95777 -1257.51930 312.41939 DYNA PROP> 20.29578 -997.08231 264.43898 2.47922 199.16004 DYNA INTERN> 74.60140 102.24753 0.00000 47.82267 29.66135 DYNA EXTERN> -175.29189 -1193.52047 0.00000 -143.03989 0.00000 DYNA PRESS> 0.00000 -132.77336 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 -999.71028 244.80233 -1244.51260 296.48649 DYNA PROP> 20.80878 -997.23729 251.30888 2.47299 43.90694 DYNA INTERN> 82.51061 105.11974 0.00000 38.48543 30.28141 DYNA EXTERN> -172.35036 -1181.42243 0.00000 -147.13700 0.00000 DYNA PRESS> 0.00000 -29.27129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.71028 244.80233 -1244.51260 296.48649 DYNA PROP> 20.80878 -998.06370 251.30888 1.64658 43.90694 DYNA INTERN> 82.51061 105.11974 0.00000 38.48543 30.28141 DYNA EXTERN> -172.35036 -1181.42243 0.00000 -147.13700 0.00000 DYNA PRESS> 0.00000 -29.27129 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 -999.46240 246.45633 -1245.91873 298.48969 DYNA PROP> 20.63581 -997.24292 253.19707 2.21949 243.57815 DYNA INTERN> 85.62033 107.49378 0.00000 41.84558 30.81286 DYNA EXTERN> -174.89053 -1188.01436 0.00000 -148.78640 0.00000 DYNA PRESS> 0.00000 -162.38543 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 -998.82093 223.63075 -1222.45168 270.84504 DYNA PROP> 21.41868 -997.19834 230.96375 1.62259 -160.52361 DYNA INTERN> 74.83112 137.78047 0.00000 39.99467 43.31779 DYNA EXTERN> -184.73809 -1184.91362 0.00000 -148.72401 0.00000 DYNA PRESS> 0.00000 107.01574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.36853 243.88325 -1243.25178 295.37337 AVER PROP> 20.82214 -997.12819 250.60753 2.24033 241.89531 AVER INTERN> 78.56362 111.10397 0.00000 43.04598 34.54776 AVER EXTERN> -178.69314 -1184.13319 0.00000 -147.68677 0.00000 AVER PRESS> 0.00000 -161.26354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 820.00000 0.38627 8.69272 8.94531 10.52798 FLUC PROP> 0.64742 0.06650 8.45386 0.41749 286.19002 FLUC INTERN> 6.29967 7.25968 0.00000 4.50087 4.70804 FLUC EXTERN> 7.07527 6.35459 0.00000 2.94830 0.00000 FLUC PRESS> 0.00000 190.79335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.93796832E-05 -6.93796832E-05 E AT STEP 0 : -997.09347 -997.09347 CORR. COEFFICIENT : -0.30118897 -0.30118897 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82093 223.63075 -1222.45168 270.84504 DYNA PROP> 21.41868 -998.50462 230.96375 0.31631 -160.52361 DYNA INTERN> 74.83112 137.78047 0.00000 39.99467 43.31779 DYNA EXTERN> -184.73809 -1184.91362 0.00000 -148.72401 0.00000 DYNA PRESS> 0.00000 107.01574 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 -1000.14399 252.49831 -1252.64231 305.80729 DYNA PROP> 19.98444 -997.11800 258.84094 3.02600 736.24367 DYNA INTERN> 80.64405 112.84478 0.00000 40.46768 29.95755 DYNA EXTERN> -182.19072 -1182.23285 0.00000 -152.13279 0.00000 DYNA PRESS> 0.00000 -490.82911 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 -999.42138 244.22634 -1243.64772 295.78889 DYNA PROP> 20.58723 -997.15632 250.89393 2.26506 444.92516 DYNA INTERN> 73.06072 112.13858 0.00000 40.50083 38.01883 DYNA EXTERN> -177.82161 -1183.09881 0.00000 -146.44626 0.00000 DYNA PRESS> 0.00000 -296.61677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.42138 244.22634 -1243.64772 295.78889 DYNA PROP> 20.58723 -998.58415 250.89393 0.83723 444.92516 DYNA INTERN> 73.06072 112.13858 0.00000 40.50083 38.01883 DYNA EXTERN> -177.82161 -1183.09881 0.00000 -146.44626 0.00000 DYNA PRESS> 0.00000 -296.61677 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 -999.71898 249.22819 -1248.94717 301.84677 DYNA PROP> 19.81556 -997.12052 255.80892 2.59846 130.94079 DYNA INTERN> 70.74655 110.27861 0.00000 46.96071 32.73535 DYNA EXTERN> -174.49820 -1183.92694 0.00000 -151.24326 0.00000 DYNA PRESS> 0.00000 -87.29386 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 -999.26967 234.02091 -1233.29058 283.42883 DYNA PROP> 20.78126 -997.15975 241.08294 2.10992 -317.18548 DYNA INTERN> 69.62856 117.89586 0.00000 40.28285 46.29237 DYNA EXTERN> -169.68876 -1185.35912 0.00000 -152.34234 0.00000 DYNA PRESS> 0.00000 211.45699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26967 234.02091 -1233.29058 283.42883 DYNA PROP> 20.78126 -997.48790 241.08294 1.78177 -317.18548 DYNA INTERN> 69.62856 117.89586 0.00000 40.28285 46.29237 DYNA EXTERN> -169.68876 -1185.35912 0.00000 -152.34234 0.00000 DYNA PRESS> 0.00000 211.45699 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 -999.60620 233.06274 -1232.66894 282.26836 DYNA PROP> 20.95054 -997.22854 239.86741 2.37767 47.83792 DYNA INTERN> 82.48260 115.91015 0.00000 44.85931 28.58233 DYNA EXTERN> -173.18636 -1177.22175 0.00000 -154.09523 0.00000 DYNA PRESS> 0.00000 -31.89195 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 -999.61525 251.70070 -1251.31595 304.84129 DYNA PROP> 21.65820 -997.07378 258.55112 2.54146 473.47911 DYNA INTERN> 92.57521 94.55607 0.00000 33.51613 37.38642 DYNA EXTERN> -176.64306 -1181.38043 0.00000 -151.32628 0.00000 DYNA PRESS> 0.00000 -315.65274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.61525 251.70070 -1251.31595 304.84129 DYNA PROP> 21.65820 -995.64085 258.55112 3.97440 473.47911 DYNA INTERN> 92.57521 94.55607 0.00000 33.51613 37.38642 DYNA EXTERN> -176.64306 -1181.38043 0.00000 -151.32628 0.00000 DYNA PRESS> 0.00000 -315.65274 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 -999.70354 253.74861 -1253.45214 307.32156 DYNA PROP> 21.02064 -997.06783 260.42968 2.63571 410.98121 DYNA INTERN> 79.27911 114.04123 0.00000 42.41920 36.06063 DYNA EXTERN> -183.93815 -1196.51590 0.00000 -144.79826 0.00000 DYNA PRESS> 0.00000 -273.98747 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 -999.46174 252.94872 -1252.41046 306.35280 DYNA PROP> 20.70695 -997.04473 259.70651 2.41701 25.18044 DYNA INTERN> 77.60362 98.63117 0.00000 39.54243 40.24558 DYNA EXTERN> -175.11168 -1184.69046 0.00000 -148.63112 0.00000 DYNA PRESS> 0.00000 -16.78696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.46174 252.94872 -1252.41046 306.35280 DYNA PROP> 20.70695 -996.67301 259.70651 2.78874 25.18044 DYNA INTERN> 77.60362 98.63117 0.00000 39.54243 40.24558 DYNA EXTERN> -175.11168 -1184.69046 0.00000 -148.63112 0.00000 DYNA PRESS> 0.00000 -16.78696 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 -1000.24996 262.49395 -1262.74391 317.91328 DYNA PROP> 19.92822 -997.10867 268.64524 3.14129 354.98652 DYNA INTERN> 77.37654 100.51446 0.00000 41.08036 32.26313 DYNA EXTERN> -175.17996 -1189.08527 0.00000 -149.71317 0.00000 DYNA PRESS> 0.00000 -236.65768 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 -999.07230 243.20046 -1242.27277 294.54643 DYNA PROP> 21.52647 -997.20386 250.38172 1.86844 244.20643 DYNA INTERN> 84.27213 116.75145 0.00000 40.13645 31.92257 DYNA EXTERN> -180.14240 -1187.06762 0.00000 -148.14535 0.00000 DYNA PRESS> 0.00000 -162.80429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.43086 244.12982 -1243.56068 295.67200 AVER PROP> 21.09322 -997.13395 251.01955 2.29690 253.24681 AVER INTERN> 79.21547 112.17246 0.00000 40.19703 35.58700 AVER EXTERN> -175.74972 -1185.04559 0.00000 -149.93733 0.00000 AVER PRESS> 0.00000 -168.83121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 822.00000 0.38676 8.51932 8.75391 10.31796 FLUC PROP> 0.67473 0.07086 8.29317 0.41927 269.10125 FLUC INTERN> 6.40003 6.86452 0.00000 4.50492 4.26005 FLUC EXTERN> 6.28194 8.42270 0.00000 2.71870 0.00000 FLUC PRESS> 0.00000 179.40083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.76693032E-05 3.76693032E-05 E AT STEP 0 : -997.15281 -997.15281 CORR. COEFFICIENT : 0.15345312 0.15345312 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07230 243.20046 -1242.27277 294.54643 DYNA PROP> 21.52647 -998.21762 250.38172 0.85468 244.20643 DYNA INTERN> 84.27213 116.75145 0.00000 40.13645 31.92257 DYNA EXTERN> -180.14240 -1187.06762 0.00000 -148.14535 0.00000 DYNA PRESS> 0.00000 -162.80429 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 -1000.27411 259.08907 -1259.36318 313.78953 DYNA PROP> 20.09078 -997.16619 265.39462 3.10791 427.25226 DYNA INTERN> 83.90530 106.81325 0.00000 43.91969 29.20320 DYNA EXTERN> -185.99799 -1187.69146 0.00000 -149.51516 0.00000 DYNA PRESS> 0.00000 -284.83484 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 -999.12295 248.06899 -1247.19193 300.44282 DYNA PROP> 22.00951 -997.29588 255.48500 1.82707 273.70333 DYNA INTERN> 81.70747 106.82741 0.00000 38.56391 37.42651 DYNA EXTERN> -168.90377 -1189.10833 0.00000 -153.70513 0.00000 DYNA PRESS> 0.00000 -182.46888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411200 822.40000 -999.12295 248.06899 -1247.19193 300.44282 DYNA PROP> 22.00951 -1000.71720 255.48500 -1.59426 273.70333 DYNA INTERN> 81.70747 106.82741 0.00000 38.56391 37.42651 DYNA EXTERN> -168.90377 -1189.10833 0.00000 -153.70513 0.00000 DYNA PRESS> 0.00000 -182.46888 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 -999.32798 239.76677 -1239.09476 290.38780 DYNA PROP> 21.54490 -997.11203 246.74915 2.21596 222.43700 DYNA INTERN> 79.40273 120.84562 0.00000 42.92075 36.58883 DYNA EXTERN> -177.53595 -1188.65317 0.00000 -152.66356 0.00000 DYNA PRESS> 0.00000 -148.29134 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 -999.17232 245.62545 -1244.79777 297.48339 DYNA PROP> 21.01280 -997.12531 252.50759 2.04701 89.24753 DYNA INTERN> 72.96294 113.74809 0.00000 41.16704 38.79956 DYNA EXTERN> -162.30791 -1198.60776 0.00000 -150.55972 0.00000 DYNA PRESS> 0.00000 -59.49835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.17232 245.62545 -1244.79777 297.48339 DYNA PROP> 21.01280 -997.80513 252.50759 1.36719 89.24753 DYNA INTERN> 72.96294 113.74809 0.00000 41.16704 38.79956 DYNA EXTERN> -162.30791 -1198.60776 0.00000 -150.55972 0.00000 DYNA PRESS> 0.00000 -59.49835 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 -999.43235 247.84673 -1247.27908 300.17364 DYNA PROP> 20.58526 -997.08826 254.25581 2.34409 52.86522 DYNA INTERN> 75.38194 122.42338 0.00000 34.93712 33.20010 DYNA EXTERN> -172.90179 -1188.55730 0.00000 -151.76252 0.00000 DYNA PRESS> 0.00000 -35.24348 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 -999.27087 247.34098 -1246.61185 299.56111 DYNA PROP> 20.41240 -996.92408 253.99396 2.34679 14.64504 DYNA INTERN> 66.52967 127.13542 0.00000 39.33375 30.78883 DYNA EXTERN> -181.74460 -1179.22928 0.00000 -149.42564 0.00000 DYNA PRESS> 0.00000 -9.76336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.27087 247.34098 -1246.61185 299.56111 DYNA PROP> 20.41240 -994.92956 253.99396 4.34131 14.64504 DYNA INTERN> 66.52967 127.13542 0.00000 39.33375 30.78883 DYNA EXTERN> -181.74460 -1179.22928 0.00000 -149.42564 0.00000 DYNA PRESS> 0.00000 -9.76336 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 -999.41060 243.55179 -1242.96239 294.97193 DYNA PROP> 20.27249 -996.96684 249.93891 2.44375 480.54566 DYNA INTERN> 72.49469 111.58023 0.00000 46.85125 39.29355 DYNA EXTERN> -176.41669 -1186.72105 0.00000 -150.04437 0.00000 DYNA PRESS> 0.00000 -320.36377 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 -998.95742 232.90638 -1231.86380 282.07899 DYNA PROP> 21.12996 -997.03003 239.91686 1.92739 558.18928 DYNA INTERN> 88.66980 124.40979 0.00000 42.54474 31.40986 DYNA EXTERN> -181.59493 -1186.26766 0.00000 -151.03540 0.00000 DYNA PRESS> 0.00000 -372.12619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95742 232.90638 -1231.86380 282.07899 DYNA PROP> 21.12996 -995.47640 239.91686 3.48102 558.18928 DYNA INTERN> 88.66980 124.40979 0.00000 42.54474 31.40986 DYNA EXTERN> -181.59493 -1186.26766 0.00000 -151.03540 0.00000 DYNA PRESS> 0.00000 -372.12619 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 -999.42372 251.93028 -1251.35401 305.11934 DYNA PROP> 20.38070 -997.05745 258.57116 2.36627 -207.29731 DYNA INTERN> 67.64505 119.62697 0.00000 36.49328 34.11298 DYNA EXTERN> -173.59327 -1185.06311 0.00000 -150.57591 0.00000 DYNA PRESS> 0.00000 138.19821 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 -999.09548 249.90962 -1249.00509 302.67206 DYNA PROP> 20.56990 -997.09424 256.64591 2.00123 -15.13236 DYNA INTERN> 72.57228 111.79858 0.00000 39.06583 37.30015 DYNA EXTERN> -188.87529 -1169.18532 0.00000 -151.68132 0.00000 DYNA PRESS> 0.00000 10.08824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.34213 245.57184 -1244.91397 297.41846 AVER PROP> 20.85939 -997.09500 252.31260 2.24714 260.49799 AVER INTERN> 77.75772 115.96007 0.00000 39.33046 35.15447 AVER EXTERN> -177.94452 -1184.07043 0.00000 -151.10174 0.00000 AVER PRESS> 0.00000 -173.66533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 824.00000 0.38701 8.32975 8.57478 10.08838 FLUC PROP> 0.66743 0.08387 8.11855 0.40624 285.84203 FLUC INTERN> 6.19562 6.71220 0.00000 4.01684 3.80694 FLUC EXTERN> 8.19614 7.18814 0.00000 1.83717 0.00000 FLUC PRESS> 0.00000 190.56135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69938896E-04 1.69938896E-04 E AT STEP 0 : -997.18005 -997.18005 CORR. COEFFICIENT : 0.58491121 0.58491121 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09548 249.90962 -1249.00509 302.67206 DYNA PROP> 20.56990 -998.21714 256.64591 0.87834 -15.13236 DYNA INTERN> 72.57228 111.79858 0.00000 39.06583 37.30015 DYNA EXTERN> -188.87529 -1169.18532 0.00000 -151.68132 0.00000 DYNA PRESS> 0.00000 10.08824 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 -999.26735 239.48383 -1238.75118 290.04511 DYNA PROP> 20.68035 -996.99784 246.07095 2.26952 312.98466 DYNA INTERN> 79.60085 115.70249 0.00000 34.09801 32.27753 DYNA EXTERN> -179.04136 -1171.39941 0.00000 -149.98929 0.00000 DYNA PRESS> 0.00000 -208.65644 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 -998.82455 233.68408 -1232.50863 283.02089 DYNA PROP> 21.48325 -997.14199 240.80319 1.68255 479.06294 DYNA INTERN> 84.28366 107.44922 0.00000 35.37870 35.11168 DYNA EXTERN> -158.25366 -1180.65266 0.00000 -155.82557 0.00000 DYNA PRESS> 0.00000 -319.37529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03573 OLD TEMPERATURE - 283.0209 NEW TEMPERATURE - 303.6050 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9489489 VELOCITY : -4.68841189E-15 -3.84438537E-14 3.22245496E-03 ANGULAR MOMENTUM : -102.92260 -141.11383 7.42859514E-10 KINETIC ENERGY : 1.82615031E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.90448 250.60415 -1232.50863 303.51323 DYNA PROP> 21.48325 -979.52977 257.72767 2.37471 481.01879 DYNA INTERN> 84.28366 107.44922 0.00000 35.37870 35.11168 DYNA EXTERN> -158.25366 -1180.65266 0.00000 -155.82557 0.00000 DYNA PRESS> 0.00000 -320.67919 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 -981.73510 239.62631 -1221.36141 290.21767 DYNA PROP> 21.41810 -979.89079 247.06853 1.84431 60.08785 DYNA INTERN> 77.21389 129.79231 0.00000 41.76518 30.50560 DYNA EXTERN> -156.98146 -1188.61538 0.00000 -155.04155 0.00000 DYNA PRESS> 0.00000 -40.05857 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 -982.39421 260.60422 -1242.99843 315.62457 DYNA PROP> 21.37952 -979.85525 267.48094 2.53895 723.49164 DYNA INTERN> 82.90415 107.26613 0.00000 50.35293 34.36600 DYNA EXTERN> -196.59501 -1165.47244 0.00000 -155.82019 0.00000 DYNA PRESS> 0.00000 -482.32776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97617 OLD TEMPERATURE - 315.6246 NEW TEMPERATURE - 300.7606 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9524452 VELOCITY : 2.53271717E-15 1.17846665E-14 -7.27334050E-04 ANGULAR MOMENTUM : -179.96690 -212.39365 -1.60322773E-10 KINETIC ENERGY : 9.30316337E-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> 412400 824.80000 -994.81219 248.18624 -1242.99843 300.58483 DYNA PROP> 21.37952 -992.52223 255.05857 2.28996 721.91726 DYNA INTERN> 82.90415 107.26613 0.00000 50.35293 34.36600 DYNA EXTERN> -196.59501 -1165.47244 0.00000 -155.82019 0.00000 DYNA PRESS> 0.00000 -481.27817 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 -994.05502 235.25740 -1229.31242 284.92637 DYNA PROP> 21.93997 -992.54936 242.86220 1.50566 31.25601 DYNA INTERN> 86.85848 103.76619 0.00000 47.00693 37.50495 DYNA EXTERN> -175.31081 -1179.03196 0.00000 -150.10621 0.00000 DYNA PRESS> 0.00000 -20.83734 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 -994.42673 243.16250 -1237.58923 294.50045 DYNA PROP> 20.61934 -992.39558 250.18788 2.03115 222.76652 DYNA INTERN> 82.35745 111.16134 0.00000 44.01107 31.76175 DYNA EXTERN> -170.51615 -1187.21705 0.00000 -149.14764 0.00000 DYNA PRESS> 0.00000 -148.51102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.42673 243.16250 -1237.58923 294.50045 DYNA PROP> 20.61934 -991.61646 250.18788 2.81027 222.76652 DYNA INTERN> 82.35745 111.16134 0.00000 44.01107 31.76175 DYNA EXTERN> -170.51615 -1187.21705 0.00000 -149.14764 0.00000 DYNA PRESS> 0.00000 -148.51102 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 -995.16708 256.81497 -1251.98205 311.03531 DYNA PROP> 20.39039 -992.38558 263.34841 2.78151 164.95807 DYNA INTERN> 77.63524 112.10932 0.00000 40.11136 27.99571 DYNA EXTERN> -174.86664 -1184.25046 0.00000 -150.71657 0.00000 DYNA PRESS> 0.00000 -109.97205 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 -995.46749 242.28498 -1237.75247 293.43766 DYNA PROP> 19.96057 -992.50357 248.74991 2.96392 482.64070 DYNA INTERN> 67.11290 115.98738 0.00000 52.69992 26.38658 DYNA EXTERN> -175.46446 -1171.56936 0.00000 -152.90544 0.00000 DYNA PRESS> 0.00000 -321.76047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412800 825.60000 -995.46749 242.28498 -1237.75247 293.43766 DYNA PROP> 19.96057 -993.14182 248.74991 2.32567 482.64070 DYNA INTERN> 67.11290 115.98738 0.00000 52.69992 26.38658 DYNA EXTERN> -175.46446 -1171.56936 0.00000 -152.90544 0.00000 DYNA PRESS> 0.00000 -321.76047 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 -995.07636 238.22574 -1233.30210 288.52141 DYNA PROP> 20.99652 -992.55299 245.08297 2.52337 100.48053 DYNA INTERN> 79.09715 111.25601 0.00000 39.40937 33.14626 DYNA EXTERN> -169.97909 -1171.21741 0.00000 -155.01439 0.00000 DYNA PRESS> 0.00000 -66.98702 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 -994.93506 250.98364 -1245.91869 303.97283 DYNA PROP> 20.87562 -992.53483 257.96492 2.40023 170.45115 DYNA INTERN> 81.99483 118.36981 0.00000 38.98389 27.38750 DYNA EXTERN> -178.42289 -1180.88952 0.00000 -153.34232 0.00000 DYNA PRESS> 0.00000 -113.63410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.17262 245.61268 -1238.78529 297.46792 AVER PROP> 20.87596 -990.87622 252.49958 2.29640 253.98766 AVER INTERN> 77.26871 114.24183 0.00000 41.19224 35.42709 AVER EXTERN> -176.41338 -1177.73050 0.00000 -152.77129 0.00000 AVER PRESS> 0.00000 -169.32511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 826.00000 5.75825 9.75068 8.94997 11.80931 FLUC PROP> 0.63943 5.77302 9.59078 0.43481 251.01961 FLUC INTERN> 6.19773 7.88647 0.00000 4.01538 4.46894 FLUC EXTERN> 7.66435 8.13037 0.00000 2.58181 0.00000 FLUC PRESS> 0.00000 167.34641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.73990868E-03 -1.73990868E-03 E AT STEP 0 : -990.00539 -990.00539 CORR. COEFFICIENT : -8.70026697E-02 -8.70026697E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93506 250.98364 -1245.91869 303.97283 DYNA PROP> 20.87562 -991.82808 257.96492 3.10698 170.45115 DYNA INTERN> 81.99483 118.36981 0.00000 38.98389 27.38750 DYNA EXTERN> -178.42289 -1180.88952 0.00000 -153.34232 0.00000 DYNA PRESS> 0.00000 -113.63410 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 -994.73669 247.90075 -1242.63744 300.23907 DYNA PROP> 20.88475 -992.36230 254.92024 2.37439 63.24798 DYNA INTERN> 78.84201 118.35454 0.00000 39.93845 34.91615 DYNA EXTERN> -176.01092 -1189.76837 0.00000 -148.90930 0.00000 DYNA PRESS> 0.00000 -42.16532 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 -995.10048 248.28588 -1243.38636 300.70551 DYNA PROP> 20.60510 -992.36720 254.90680 2.73328 329.76328 DYNA INTERN> 76.72911 123.06288 0.00000 37.16812 38.96174 DYNA EXTERN> -182.47429 -1189.12570 0.00000 -147.70822 0.00000 DYNA PRESS> 0.00000 -219.84219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98922 OLD TEMPERATURE - 300.7055 NEW TEMPERATURE - 294.2597 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9294321 VELOCITY : -1.57223163E-14 3.04635661E-15 6.08657754E-04 ANGULAR MOMENTUM : -360.21325 -307.66000 6.31261248E-11 KINETIC ENERGY : 6.51492060E-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> 413200 826.40000 -1000.85741 242.52895 -1243.38636 293.73313 DYNA PROP> 20.60510 -998.65099 249.14909 2.20642 329.25759 DYNA INTERN> 76.72911 123.06288 0.00000 37.16812 38.96174 DYNA EXTERN> -182.47429 -1189.12570 0.00000 -147.70822 0.00000 DYNA PRESS> 0.00000 -219.50506 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 -1000.45430 240.52152 -1240.97582 291.30189 DYNA PROP> 21.87915 -998.42086 247.89474 2.03344 473.50822 DYNA INTERN> 78.91544 116.50118 0.00000 37.23650 33.86596 DYNA EXTERN> -170.69248 -1184.84756 0.00000 -151.95485 0.00000 DYNA PRESS> 0.00000 -315.67215 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 -1000.78202 237.91321 -1238.69522 288.14289 DYNA PROP> 21.53506 -998.47571 245.05463 2.30630 447.76447 DYNA INTERN> 76.50701 128.41951 0.00000 39.42887 32.75289 DYNA EXTERN> -185.61735 -1176.49136 0.00000 -153.69479 0.00000 DYNA PRESS> 0.00000 -298.50965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.78202 237.91321 -1238.69522 288.14289 DYNA PROP> 21.53506 -999.74707 245.05463 1.03495 447.76447 DYNA INTERN> 76.50701 128.41951 0.00000 39.42887 32.75289 DYNA EXTERN> -185.61735 -1176.49136 0.00000 -153.69479 0.00000 DYNA PRESS> 0.00000 -298.50965 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 -1000.97242 229.06203 -1230.03445 277.42301 DYNA PROP> 20.48997 -998.30438 235.60795 2.66804 619.07350 DYNA INTERN> 83.76470 116.36446 0.00000 38.87327 38.04161 DYNA EXTERN> -164.00251 -1190.51247 0.00000 -152.56351 0.00000 DYNA PRESS> 0.00000 -412.71567 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 -1001.30622 252.97292 -1254.27914 306.38210 DYNA PROP> 20.31113 -998.31624 259.19463 2.98998 323.04520 DYNA INTERN> 72.39857 112.91323 0.00000 42.43583 32.10574 DYNA EXTERN> -169.33146 -1192.38423 0.00000 -152.41682 0.00000 DYNA PRESS> 0.00000 -215.36346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.30622 252.97292 -1254.27914 306.38210 DYNA PROP> 20.31113 -1000.16402 259.19463 1.14220 323.04520 DYNA INTERN> 72.39857 112.91323 0.00000 42.43583 32.10574 DYNA EXTERN> -169.33146 -1192.38423 0.00000 -152.41682 0.00000 DYNA PRESS> 0.00000 -215.36346 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 -1000.76572 246.33348 -1247.09921 298.34091 DYNA PROP> 21.35705 -998.23330 253.10666 2.53242 380.36161 DYNA INTERN> 78.97034 108.03749 0.00000 44.85569 31.92158 DYNA EXTERN> -171.70784 -1188.36600 0.00000 -150.81046 0.00000 DYNA PRESS> 0.00000 -253.57441 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 -1001.32696 257.81973 -1259.14669 312.25220 DYNA PROP> 20.62776 -998.10594 264.03468 3.22102 255.91676 DYNA INTERN> 83.75017 87.77723 0.00000 42.82571 35.36637 DYNA EXTERN> -178.30453 -1179.48703 0.00000 -151.07460 0.00000 DYNA PRESS> 0.00000 -170.61117 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> 413800 827.60000 -1001.32696 257.81973 -1259.14669 312.25220 DYNA PROP> 20.62776 -997.12694 264.03468 4.20002 255.91676 DYNA INTERN> 83.75017 87.77723 0.00000 42.82571 35.36637 DYNA EXTERN> -178.30453 -1179.48703 0.00000 -151.07460 0.00000 DYNA PRESS> 0.00000 -170.61117 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 -1000.79032 241.02363 -1241.81395 291.91001 DYNA PROP> 20.68265 -998.23639 247.64579 2.55393 -188.83519 DYNA INTERN> 77.46433 112.97279 0.00000 35.12153 40.53933 DYNA EXTERN> -176.33432 -1180.10041 0.00000 -151.47719 0.00000 DYNA PRESS> 0.00000 125.89013 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 -1000.64023 243.60173 -1244.24196 295.03241 DYNA PROP> 21.25941 -998.29660 250.46327 2.34363 650.62112 DYNA INTERN> 81.20193 109.53728 0.00000 35.06514 36.25816 DYNA EXTERN> -166.56259 -1185.39323 0.00000 -154.34866 0.00000 DYNA PRESS> 0.00000 -433.74741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.45898 244.26437 -1243.72335 295.83495 AVER PROP> 21.19667 -997.14154 251.21694 2.31744 241.31990 AVER INTERN> 79.95641 112.20111 0.00000 39.93431 34.79825 AVER EXTERN> -175.88218 -1183.40756 0.00000 -151.32370 0.00000 AVER PRESS> 0.00000 -160.87993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 828.00000 2.38522 9.03261 8.76073 10.93963 FLUC PROP> 0.63157 2.36931 8.82764 0.41004 274.15889 FLUC INTERN> 6.09889 7.52445 0.00000 3.68738 3.84372 FLUC EXTERN> 7.40342 7.13920 0.00000 1.94673 0.00000 FLUC PRESS> 0.00000 182.77259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.57347563E-03 -5.57347563E-03 E AT STEP 0 : -994.35202 -994.35202 CORR. COEFFICIENT : -0.67906833 -0.67906833 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64023 243.60173 -1244.24196 295.03241 DYNA PROP> 21.25941 -997.90270 250.46327 2.73754 650.62112 DYNA INTERN> 81.20193 109.53728 0.00000 35.06514 36.25816 DYNA EXTERN> -166.56259 -1185.39323 0.00000 -154.34866 0.00000 DYNA PRESS> 0.00000 -433.74741 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 -1001.35874 251.89753 -1253.25627 305.07967 DYNA PROP> 19.66846 -998.26853 257.99503 3.09021 131.68739 DYNA INTERN> 71.05909 101.39148 0.00000 44.60227 38.24361 DYNA EXTERN> -179.41489 -1175.88989 0.00000 -153.24794 0.00000 DYNA PRESS> 0.00000 -87.79159 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 -1000.55947 245.54255 -1246.10202 297.38299 DYNA PROP> 21.54227 -998.32766 252.50830 2.23181 233.55158 DYNA INTERN> 88.30356 100.34651 0.00000 34.52722 33.02439 DYNA EXTERN> -162.88266 -1189.40080 0.00000 -150.02024 0.00000 DYNA PRESS> 0.00000 -155.70106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.55947 245.54255 -1246.10202 297.38299 DYNA PROP> 21.54227 -998.93813 252.50830 1.62134 233.55158 DYNA INTERN> 88.30356 100.34651 0.00000 34.52722 33.02439 DYNA EXTERN> -162.88266 -1189.40080 0.00000 -150.02024 0.00000 DYNA PRESS> 0.00000 -155.70106 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 -1000.91580 238.76051 -1239.67631 289.16908 DYNA PROP> 20.95322 -998.29278 245.50719 2.62301 450.72930 DYNA INTERN> 79.14948 116.13536 0.00000 40.09546 28.20598 DYNA EXTERN> -176.91899 -1176.09672 0.00000 -150.24687 0.00000 DYNA PRESS> 0.00000 -300.48620 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 -1001.38578 254.05568 -1255.44147 307.69347 DYNA PROP> 19.49362 -998.13796 259.96055 3.24782 408.16901 DYNA INTERN> 68.71866 107.18733 0.00000 41.48790 38.12373 DYNA EXTERN> -187.43532 -1175.70870 0.00000 -147.81506 0.00000 DYNA PRESS> 0.00000 -272.11267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.38578 254.05568 -1255.44147 307.69347 DYNA PROP> 19.49362 -1001.40479 259.96055 -0.01901 408.16901 DYNA INTERN> 68.71866 107.18733 0.00000 41.48790 38.12373 DYNA EXTERN> -187.43532 -1175.70870 0.00000 -147.81506 0.00000 DYNA PRESS> 0.00000 -272.11267 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 -1000.76025 247.60920 -1248.36945 299.88596 DYNA PROP> 20.83826 -998.22499 254.29784 2.53526 -260.61388 DYNA INTERN> 79.92116 103.36919 0.00000 47.03681 35.64965 DYNA EXTERN> -180.59976 -1185.53180 0.00000 -148.21470 0.00000 DYNA PRESS> 0.00000 173.74259 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 -999.96721 230.18944 -1230.15665 278.78843 DYNA PROP> 21.84494 -998.31392 237.81527 1.65329 62.74625 DYNA INTERN> 76.83814 120.08254 0.00000 43.08705 38.28884 DYNA EXTERN> -181.84696 -1177.68389 0.00000 -148.92237 0.00000 DYNA PRESS> 0.00000 -41.83084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.96721 230.18944 -1230.15665 278.78843 DYNA PROP> 21.84494 -998.45611 237.81527 1.51110 62.74625 DYNA INTERN> 76.83814 120.08254 0.00000 43.08705 38.28884 DYNA EXTERN> -181.84696 -1177.68389 0.00000 -148.92237 0.00000 DYNA PRESS> 0.00000 -41.83084 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 -1000.52417 234.49060 -1235.01477 283.99769 DYNA PROP> 20.70055 -998.20168 241.28894 2.32249 634.53994 DYNA INTERN> 84.01807 108.61679 0.00000 48.27533 32.04431 DYNA EXTERN> -178.84979 -1178.35195 0.00000 -150.76753 0.00000 DYNA PRESS> 0.00000 -423.02663 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 -1000.57176 237.11253 -1237.68430 287.17318 DYNA PROP> 20.48339 -998.17149 243.75736 2.40027 147.61821 DYNA INTERN> 74.22998 113.00068 0.00000 42.93297 39.80734 DYNA EXTERN> -187.59219 -1168.23657 0.00000 -151.82650 0.00000 DYNA PRESS> 0.00000 -98.41214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.57176 237.11253 -1237.68430 287.17318 DYNA PROP> 20.48339 -999.91791 243.75736 0.65385 147.61821 DYNA INTERN> 74.22998 113.00068 0.00000 42.93297 39.80734 DYNA EXTERN> -187.59219 -1168.23657 0.00000 -151.82650 0.00000 DYNA PRESS> 0.00000 -98.41214 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 -1000.18304 234.64121 -1234.82425 284.18009 DYNA PROP> 21.30787 -998.24803 241.70154 1.93501 -9.18930 DYNA INTERN> 75.45613 126.92927 0.00000 38.29947 34.81254 DYNA EXTERN> -175.77084 -1184.99904 0.00000 -149.55180 0.00000 DYNA PRESS> 0.00000 6.12620 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 -1000.33351 236.95768 -1237.29119 286.98562 DYNA PROP> 21.62576 -998.26431 244.08104 2.06920 333.53168 DYNA INTERN> 80.74245 103.58829 0.00000 46.11148 41.59313 DYNA EXTERN> -166.81528 -1192.97721 0.00000 -149.53404 0.00000 DYNA PRESS> 0.00000 -222.35446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.53643 242.06822 -1242.60466 293.17514 AVER PROP> 21.03138 -998.25000 248.92996 2.28643 258.61723 AVER INTERN> 79.31691 109.24029 0.00000 43.25993 35.68889 AVER EXTERN> -176.15292 -1183.57982 0.00000 -150.37794 0.00000 AVER PRESS> 0.00000 -172.41149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 830.00000 0.36973 8.20668 8.43574 9.93933 FLUC PROP> 0.63354 0.08172 7.99386 0.39370 275.94240 FLUC INTERN> 6.05592 6.75150 0.00000 5.02303 4.30260 FLUC EXTERN> 7.69692 6.70774 0.00000 2.11925 0.00000 FLUC PRESS> 0.00000 183.96160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72567160E-04 1.72567160E-04 E AT STEP 0 : -998.33637 -998.33637 CORR. COEFFICIENT : 0.60962553 0.60962553 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.33351 236.95768 -1237.29119 286.98562 DYNA PROP> 21.62576 -999.37692 244.08104 0.95659 333.53168 DYNA INTERN> 80.74245 103.58829 0.00000 46.11148 41.59313 DYNA EXTERN> -166.81528 -1192.97721 0.00000 -149.53404 0.00000 DYNA PRESS> 0.00000 -222.35446 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 -999.85602 230.31322 -1230.16924 278.93835 DYNA PROP> 22.16716 -998.26862 237.85282 1.58740 462.90190 DYNA INTERN> 85.42150 118.01361 0.00000 36.95758 30.61891 DYNA EXTERN> -179.48302 -1174.25759 0.00000 -147.44024 0.00000 DYNA PRESS> 0.00000 -308.60127 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 -1000.82399 245.24317 -1246.06716 297.02040 DYNA PROP> 20.45071 -998.18633 251.86145 2.63766 262.72611 DYNA INTERN> 75.38511 105.90332 0.00000 41.83344 36.53555 DYNA EXTERN> -168.30742 -1189.47752 0.00000 -147.93964 0.00000 DYNA PRESS> 0.00000 -175.15074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.82399 245.24317 -1246.06716 297.02040 DYNA PROP> 20.45071 -997.28445 251.86145 3.53954 262.72611 DYNA INTERN> 75.38511 105.90332 0.00000 41.83344 36.53555 DYNA EXTERN> -168.30742 -1189.47752 0.00000 -147.93964 0.00000 DYNA PRESS> 0.00000 -175.15074 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 -1000.19412 240.02998 -1240.22410 290.70657 DYNA PROP> 21.37153 -998.28234 247.14259 1.91178 405.82613 DYNA INTERN> 81.68068 118.95445 0.00000 42.86236 34.48771 DYNA EXTERN> -177.74348 -1192.59854 0.00000 -147.86727 0.00000 DYNA PRESS> 0.00000 -270.55075 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 -999.64125 236.21848 -1235.85973 286.09037 DYNA PROP> 21.65591 -998.21950 244.09678 1.42176 272.04345 DYNA INTERN> 82.64915 123.54833 0.00000 41.42079 33.45715 DYNA EXTERN> -184.80900 -1184.60061 0.00000 -147.52554 0.00000 DYNA PRESS> 0.00000 -181.36230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.64125 236.21848 -1235.85973 286.09037 DYNA PROP> 21.65591 -994.54005 244.09678 5.10121 272.04345 DYNA INTERN> 82.64915 123.54833 0.00000 41.42079 33.45715 DYNA EXTERN> -184.80900 -1184.60061 0.00000 -147.52554 0.00000 DYNA PRESS> 0.00000 -181.36230 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 -1000.90101 238.69769 -1239.59869 289.09300 DYNA PROP> 20.62311 -998.11973 245.44172 2.78128 -315.40260 DYNA INTERN> 74.84628 118.86085 0.00000 40.43578 34.29868 DYNA EXTERN> -170.53906 -1190.00263 0.00000 -147.49859 0.00000 DYNA PRESS> 0.00000 210.26840 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 -1000.64596 244.24876 -1244.89473 295.81605 DYNA PROP> 21.29382 -998.27908 251.30663 2.36688 374.53822 DYNA INTERN> 83.05524 110.70462 0.00000 35.76103 34.87463 DYNA EXTERN> -176.77888 -1182.51263 0.00000 -149.99872 0.00000 DYNA PRESS> 0.00000 -249.69214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64596 244.24876 -1244.89473 295.81605 DYNA PROP> 21.29382 -1000.20297 251.30663 0.44300 374.53822 DYNA INTERN> 83.05524 110.70462 0.00000 35.76103 34.87463 DYNA EXTERN> -176.77888 -1182.51263 0.00000 -149.99872 0.00000 DYNA PRESS> 0.00000 -249.69214 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 -1000.81287 235.61901 -1236.43188 285.36433 DYNA PROP> 21.41097 -998.39311 242.70654 2.41977 459.17138 DYNA INTERN> 81.04405 123.11544 0.00000 40.58173 34.02382 DYNA EXTERN> -172.47668 -1189.63127 0.00000 -153.08898 0.00000 DYNA PRESS> 0.00000 -306.11425 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 -1000.88372 257.14609 -1258.02981 311.43634 DYNA PROP> 20.98323 -998.31136 263.92144 2.57236 93.08497 DYNA INTERN> 80.68096 99.34399 0.00000 43.87156 34.90394 DYNA EXTERN> -172.80624 -1194.91054 0.00000 -149.11348 0.00000 DYNA PRESS> 0.00000 -62.05665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.88372 257.14609 -1258.02981 311.43634 DYNA PROP> 20.98323 -1001.77581 263.92144 -0.89209 93.08497 DYNA INTERN> 80.68096 99.34399 0.00000 43.87156 34.90394 DYNA EXTERN> -172.80624 -1194.91054 0.00000 -149.11348 0.00000 DYNA PRESS> 0.00000 -62.05665 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 -1000.83625 243.22647 -1244.06273 294.57793 DYNA PROP> 20.89026 -998.13462 249.97907 2.70164 152.75245 DYNA INTERN> 74.80912 112.89594 0.00000 37.10920 36.98801 DYNA EXTERN> -159.04420 -1203.63164 0.00000 -143.18916 0.00000 DYNA PRESS> 0.00000 -101.83497 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 -1000.62528 241.68311 -1242.30839 292.70873 DYNA PROP> 20.93343 -998.13358 248.61157 2.49170 529.56615 DYNA INTERN> 78.96137 110.91921 0.00000 40.57519 37.50308 DYNA EXTERN> -176.56566 -1185.25091 0.00000 -148.45067 0.00000 DYNA PRESS> 0.00000 -353.04410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.55466 244.66525 -1245.21992 296.32047 AVER PROP> 21.13716 -998.21697 251.67708 2.33769 243.70040 AVER INTERN> 79.58617 113.40331 0.00000 38.52138 34.63391 AVER EXTERN> -176.55606 -1186.53152 0.00000 -148.27711 0.00000 AVER PRESS> 0.00000 -162.46693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 832.00000 0.40397 8.72037 8.97121 10.56146 FLUC PROP> 0.65914 0.08311 8.46341 0.43125 238.60056 FLUC INTERN> 6.10707 7.33192 0.00000 4.18734 3.90931 FLUC EXTERN> 6.56302 5.66424 0.00000 2.41983 0.00000 FLUC PRESS> 0.00000 159.06704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19233988E-05 1.19233988E-05 E AT STEP 0 : -998.22294 -998.22294 CORR. COEFFICIENT : 4.14136035E-02 4.14136035E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.62528 241.68311 -1242.30839 292.70873 DYNA PROP> 20.93343 -998.96916 248.61157 1.65612 529.56615 DYNA INTERN> 78.96137 110.91921 0.00000 40.57519 37.50308 DYNA EXTERN> -176.56566 -1185.25091 0.00000 -148.45067 0.00000 DYNA PRESS> 0.00000 -353.04410 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 -1000.89506 253.78700 -1254.68206 307.36805 DYNA PROP> 20.86681 -998.06851 260.59573 2.82655 200.11285 DYNA INTERN> 73.97558 115.34774 0.00000 35.31855 35.21991 DYNA EXTERN> -169.98130 -1191.49623 0.00000 -153.06631 0.00000 DYNA PRESS> 0.00000 -133.40857 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 -1000.47664 238.70722 -1239.18386 289.10454 DYNA PROP> 22.00572 -998.10527 246.13482 2.37137 291.12192 DYNA INTERN> 85.88691 118.98111 0.00000 35.92252 32.77563 DYNA EXTERN> -175.39784 -1183.40953 0.00000 -153.94265 0.00000 DYNA PRESS> 0.00000 -194.08128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.47664 238.70722 -1239.18386 289.10454 DYNA PROP> 22.00572 -998.57124 246.13482 1.90540 291.12192 DYNA INTERN> 85.88691 118.98111 0.00000 35.92252 32.77563 DYNA EXTERN> -175.39784 -1183.40953 0.00000 -153.94265 0.00000 DYNA PRESS> 0.00000 -194.08128 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 -1001.20498 244.32158 -1245.52656 295.90424 DYNA PROP> 20.61043 -997.98459 250.97321 3.22039 -259.67477 DYNA INTERN> 69.15058 123.00646 0.00000 42.77100 34.63719 DYNA EXTERN> -182.47743 -1181.13359 0.00000 -151.48077 0.00000 DYNA PRESS> 0.00000 173.11652 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 -1000.14049 236.82944 -1236.96993 286.83031 DYNA PROP> 22.60199 -998.09698 244.52001 2.04351 249.10438 DYNA INTERN> 86.69133 108.43316 0.00000 39.71671 32.86105 DYNA EXTERN> -170.82496 -1183.05232 0.00000 -150.79489 0.00000 DYNA PRESS> 0.00000 -166.06959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.14049 236.82944 -1236.96993 286.83031 DYNA PROP> 22.60199 -996.10815 244.52001 4.03234 249.10438 DYNA INTERN> 86.69133 108.43316 0.00000 39.71671 32.86105 DYNA EXTERN> -170.82496 -1183.05232 0.00000 -150.79489 0.00000 DYNA PRESS> 0.00000 -166.06959 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 -1000.46975 245.69796 -1246.16771 297.57121 DYNA PROP> 21.65652 -998.10777 252.93462 2.36198 580.04385 DYNA INTERN> 89.01394 112.36047 0.00000 37.21202 32.26857 DYNA EXTERN> -181.27395 -1184.89660 0.00000 -150.85215 0.00000 DYNA PRESS> 0.00000 -386.69590 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 -1001.10400 254.76888 -1255.87288 308.55723 DYNA PROP> 20.97563 -998.12640 261.41563 2.97761 411.04254 DYNA INTERN> 79.60580 109.89005 0.00000 40.44361 35.39071 DYNA EXTERN> -186.01343 -1185.55428 0.00000 -149.63535 0.00000 DYNA PRESS> 0.00000 -274.02836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.10400 254.76888 -1255.87288 308.55723 DYNA PROP> 20.97563 -998.25850 261.41563 2.84550 411.04254 DYNA INTERN> 79.60580 109.89005 0.00000 40.44361 35.39071 DYNA EXTERN> -186.01343 -1185.55428 0.00000 -149.63535 0.00000 DYNA PRESS> 0.00000 -274.02836 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 -1000.68407 234.81802 -1235.50208 284.39423 DYNA PROP> 21.59625 -998.26396 241.97765 2.42011 862.14822 DYNA INTERN> 84.92447 126.60470 0.00000 37.19572 39.25549 DYNA EXTERN> -190.16815 -1182.08577 0.00000 -151.22854 0.00000 DYNA PRESS> 0.00000 -574.76548 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 -1000.61669 232.36220 -1232.97890 281.41993 DYNA PROP> 21.45715 -998.32158 239.78634 2.29511 -192.65052 DYNA INTERN> 80.46864 106.45936 0.00000 46.03621 41.79316 DYNA EXTERN> -173.82956 -1183.98062 0.00000 -149.92609 0.00000 DYNA PRESS> 0.00000 128.43368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.61669 232.36220 -1232.97890 281.41993 DYNA PROP> 21.45715 -999.24991 239.78634 1.36678 -192.65052 DYNA INTERN> 80.46864 106.45936 0.00000 46.03621 41.79316 DYNA EXTERN> -173.82956 -1183.98062 0.00000 -149.92609 0.00000 DYNA PRESS> 0.00000 128.43368 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 -1001.23565 255.96104 -1257.19669 310.00110 DYNA PROP> 20.68952 -998.11555 262.58631 3.12010 -0.05774 DYNA INTERN> 70.22421 111.83714 0.00000 35.53319 34.29013 DYNA EXTERN> -171.01406 -1187.13270 0.00000 -150.93460 0.00000 DYNA PRESS> 0.00000 0.03849 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 -1000.71443 244.97248 -1245.68691 296.69256 DYNA PROP> 21.28729 -998.22389 251.85889 2.49054 190.11043 DYNA INTERN> 83.36716 106.48101 0.00000 41.16004 38.91194 DYNA EXTERN> -178.80295 -1187.22270 0.00000 -149.58140 0.00000 DYNA PRESS> 0.00000 -126.74028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.59096 243.69531 -1244.28627 295.14575 AVER PROP> 21.51318 -998.17314 250.95038 2.41782 253.90245 AVER INTERN> 80.93108 113.15962 0.00000 38.92979 35.78656 AVER EXTERN> -176.72179 -1185.19641 0.00000 -151.17510 0.00000 AVER PRESS> 0.00000 -169.26830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 834.00000 0.39084 8.38642 8.62315 10.15701 FLUC PROP> 0.64591 0.09819 8.14420 0.41806 267.31597 FLUC INTERN> 5.84795 6.63351 0.00000 4.04744 4.36567 FLUC EXTERN> 6.77090 5.46468 0.00000 1.65780 0.00000 FLUC PRESS> 0.00000 178.21065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.20428464E-04 -2.20428464E-04 E AT STEP 0 : -998.06282 -998.06282 CORR. COEFFICIENT : -0.64802187 -0.64802187 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.71443 244.97248 -1245.68691 296.69256 DYNA PROP> 21.28729 -1000.81661 251.85889 -0.10218 190.11043 DYNA INTERN> 83.36716 106.48101 0.00000 41.16004 38.91194 DYNA EXTERN> -178.80295 -1187.22270 0.00000 -149.58140 0.00000 DYNA PRESS> 0.00000 -126.74028 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 -1000.87816 247.70897 -1248.58713 300.00680 DYNA PROP> 21.54684 -998.22043 254.62246 2.65772 588.59520 DYNA INTERN> 86.90544 108.14901 0.00000 44.71104 31.96751 DYNA EXTERN> -184.68372 -1183.86219 0.00000 -151.77423 0.00000 DYNA PRESS> 0.00000 -392.39680 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 -1000.64256 247.75363 -1248.39619 300.06089 DYNA PROP> 21.16815 -998.16038 254.78043 2.48218 -126.67870 DYNA INTERN> 80.44116 121.18179 0.00000 34.83055 32.45289 DYNA EXTERN> -171.62994 -1194.79001 0.00000 -150.88264 0.00000 DYNA PRESS> 0.00000 84.45246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64256 247.75363 -1248.39619 300.06089 DYNA PROP> 21.16815 -998.68373 254.78043 1.95883 -126.67870 DYNA INTERN> 80.44116 121.18179 0.00000 34.83055 32.45289 DYNA EXTERN> -171.62994 -1194.79001 0.00000 -150.88264 0.00000 DYNA PRESS> 0.00000 84.45246 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 -1000.98882 256.76351 -1257.75233 310.97299 DYNA PROP> 20.44994 -998.09649 263.36835 2.89233 -58.50761 DYNA INTERN> 75.36022 108.96530 0.00000 36.23112 34.92018 DYNA EXTERN> -168.13854 -1197.64093 0.00000 -147.44969 0.00000 DYNA PRESS> 0.00000 39.00508 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 -999.92688 239.73795 -1239.66483 290.35288 DYNA PROP> 22.47039 -998.19797 247.58287 1.72891 986.32460 DYNA INTERN> 83.26541 128.68676 0.00000 30.95512 39.68164 DYNA EXTERN> -185.38351 -1184.60655 0.00000 -152.26371 0.00000 DYNA PRESS> 0.00000 -657.54973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.92688 239.73795 -1239.66483 290.35288 DYNA PROP> 22.47039 -996.48809 247.58287 3.43879 986.32460 DYNA INTERN> 83.26541 128.68676 0.00000 30.95512 39.68164 DYNA EXTERN> -185.38351 -1184.60655 0.00000 -152.26371 0.00000 DYNA PRESS> 0.00000 -657.54973 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 -1000.15907 236.52094 -1236.68002 286.45668 DYNA PROP> 21.89109 -998.13549 244.15806 2.02358 373.12458 DYNA INTERN> 87.80027 113.57827 0.00000 30.16948 39.14541 DYNA EXTERN> -180.93326 -1176.40724 0.00000 -150.03294 0.00000 DYNA PRESS> 0.00000 -248.74972 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 -1000.62709 244.22597 -1244.85306 295.78844 DYNA PROP> 21.80990 -998.16614 251.51101 2.46096 494.57765 DYNA INTERN> 85.97907 114.20939 0.00000 35.58264 24.84664 DYNA EXTERN> -177.48865 -1174.73781 0.00000 -153.24433 0.00000 DYNA PRESS> 0.00000 -329.71843 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> 417600 835.20000 -1000.62709 244.22597 -1244.85306 295.78844 DYNA PROP> 21.80990 -999.86050 251.51101 0.76660 494.57765 DYNA INTERN> 85.97907 114.20939 0.00000 35.58264 24.84664 DYNA EXTERN> -177.48865 -1174.73781 0.00000 -153.24433 0.00000 DYNA PRESS> 0.00000 -329.71843 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 -1000.17525 236.99334 -1237.16859 287.02882 DYNA PROP> 22.45218 -998.17215 244.52085 2.00310 -34.41827 DYNA INTERN> 82.13501 107.49881 0.00000 32.36942 41.27499 DYNA EXTERN> -173.34936 -1176.90903 0.00000 -150.18843 0.00000 DYNA PRESS> 0.00000 22.94551 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 -1000.92233 251.23177 -1252.15409 304.27335 DYNA PROP> 21.46541 -998.13937 258.03612 2.78296 420.38086 DYNA INTERN> 84.87393 101.80369 0.00000 30.96452 33.00311 DYNA EXTERN> -175.33646 -1177.02274 0.00000 -150.44015 0.00000 DYNA PRESS> 0.00000 -280.25391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92233 251.23177 -1252.15409 304.27335 DYNA PROP> 21.46541 -1001.22628 258.03612 -0.30396 420.38086 DYNA INTERN> 84.87393 101.80369 0.00000 30.96452 33.00311 DYNA EXTERN> -175.33646 -1177.02274 0.00000 -150.44015 0.00000 DYNA PRESS> 0.00000 -280.25391 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 -1000.70261 244.20038 -1244.90298 295.75745 DYNA PROP> 21.21218 -998.12681 251.32107 2.57579 234.86806 DYNA INTERN> 76.39993 113.25657 0.00000 40.24294 31.72915 DYNA EXTERN> -184.28140 -1174.64509 0.00000 -147.60508 0.00000 DYNA PRESS> 0.00000 -156.57870 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 -1000.65817 242.01868 -1242.67685 293.11514 DYNA PROP> 21.25068 -998.10290 249.30559 2.55528 -242.08001 DYNA INTERN> 74.99361 109.60540 0.00000 33.66311 35.35406 DYNA EXTERN> -174.28634 -1172.83708 0.00000 -149.16961 0.00000 DYNA PRESS> 0.00000 161.38667 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 836.00000 -1000.53383 243.92160 -1244.45543 295.41982 AVER PROP> 21.27965 -998.13138 251.12719 2.40245 252.60259 AVER INTERN> 78.89737 113.39417 0.00000 35.65383 37.12097 AVER EXTERN> -175.83631 -1183.61470 0.00000 -150.07077 0.00000 AVER PRESS> 0.00000 -168.40172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 836.00000 0.39980 8.30373 8.56671 10.05687 FLUC PROP> 0.68152 0.06031 8.04390 0.43444 259.85967 FLUC INTERN> 5.97474 7.61454 0.00000 4.74550 4.21674 FLUC EXTERN> 7.49517 7.69066 0.00000 1.59104 0.00000 FLUC PRESS> 0.00000 173.23978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.58223354E-05 5.58223354E-05 E AT STEP 0 : -998.15932 -998.15932 CORR. COEFFICIENT : 0.26717420 0.26717420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.65817 242.01868 -1242.67685 293.11514 DYNA PROP> 21.25068 -998.39578 249.30559 2.26239 -242.08001 DYNA INTERN> 74.99361 109.60540 0.00000 33.66311 35.35406 DYNA EXTERN> -174.28634 -1172.83708 0.00000 -149.16961 0.00000 DYNA PRESS> 0.00000 161.38667 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 -1000.87461 248.91372 -1249.78833 301.46590 DYNA PROP> 21.07882 -998.15480 256.09756 2.71982 428.03772 DYNA INTERN> 73.67936 119.52797 0.00000 33.38449 30.33974 DYNA EXTERN> -183.53588 -1173.28210 0.00000 -149.90191 0.00000 DYNA PRESS> 0.00000 -285.35848 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 -1000.38345 245.25520 -1245.63865 297.03497 DYNA PROP> 22.48665 -998.11980 253.11400 2.26366 -85.54922 DYNA INTERN> 81.30064 104.60734 0.00000 32.82915 37.76759 DYNA EXTERN> -159.14326 -1197.20623 0.00000 -145.79388 0.00000 DYNA PRESS> 0.00000 57.03281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.38345 245.25520 -1245.63865 297.03497 DYNA PROP> 22.48665 -996.41349 253.11400 3.96996 -85.54922 DYNA INTERN> 81.30064 104.60734 0.00000 32.82915 37.76759 DYNA EXTERN> -159.14326 -1197.20623 0.00000 -145.79388 0.00000 DYNA PRESS> 0.00000 57.03281 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 -1001.43007 253.58646 -1255.01653 307.12517 DYNA PROP> 21.16588 -997.93824 260.47534 3.49184 234.77671 DYNA INTERN> 74.23342 108.90358 0.00000 50.58663 34.52318 DYNA EXTERN> -192.50359 -1182.46518 0.00000 -148.29456 0.00000 DYNA PRESS> 0.00000 -156.51781 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 -1000.74413 248.65818 -1249.40230 301.15641 DYNA PROP> 21.86592 -998.08683 256.02286 2.65730 387.27614 DYNA INTERN> 85.39529 110.21479 0.00000 37.68790 33.14370 DYNA EXTERN> -172.05222 -1195.99407 0.00000 -147.79770 0.00000 DYNA PRESS> 0.00000 -258.18410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74413 248.65818 -1249.40230 301.15641 DYNA PROP> 21.86592 -1000.55498 256.02286 0.18915 387.27614 DYNA INTERN> 85.39529 110.21479 0.00000 37.68790 33.14370 DYNA EXTERN> -172.05222 -1195.99407 0.00000 -147.79770 0.00000 DYNA PRESS> 0.00000 -258.18410 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 -1000.29833 242.42716 -1242.72549 293.60986 DYNA PROP> 22.64523 -998.08186 250.32827 2.21646 194.80291 DYNA INTERN> 87.54826 117.65608 0.00000 34.24719 31.49383 DYNA EXTERN> -182.91933 -1180.29226 0.00000 -150.45925 0.00000 DYNA PRESS> 0.00000 -129.86860 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 -1000.63163 260.24724 -1260.87886 315.19222 DYNA PROP> 21.44933 -998.14675 267.85074 2.48488 337.75365 DYNA INTERN> 73.83587 113.38627 0.00000 35.49825 33.14241 DYNA EXTERN> -174.93707 -1189.93839 0.00000 -151.86620 0.00000 DYNA PRESS> 0.00000 -225.16910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.63163 260.24724 -1260.87886 315.19222 DYNA PROP> 21.44933 -996.67309 267.85074 3.95854 337.75365 DYNA INTERN> 73.83587 113.38627 0.00000 35.49825 33.14241 DYNA EXTERN> -174.93707 -1189.93839 0.00000 -151.86620 0.00000 DYNA PRESS> 0.00000 -225.16910 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 -1000.83916 255.02565 -1255.86481 308.86822 DYNA PROP> 21.37759 -998.21246 262.37905 2.62670 288.78795 DYNA INTERN> 77.21720 109.30955 0.00000 37.53322 30.53204 DYNA EXTERN> -174.50511 -1186.09151 0.00000 -149.86019 0.00000 DYNA PRESS> 0.00000 -192.52530 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 -1000.37284 237.05903 -1237.43187 287.10838 DYNA PROP> 22.19764 -998.37468 244.72876 1.99816 477.57922 DYNA INTERN> 84.60649 108.94287 0.00000 40.28647 36.91693 DYNA EXTERN> -170.86578 -1185.34020 0.00000 -151.97866 0.00000 DYNA PRESS> 0.00000 -318.38615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.37284 237.05903 -1237.43187 287.10838 DYNA PROP> 22.19764 -999.70694 244.72876 0.66590 477.57922 DYNA INTERN> 84.60649 108.94287 0.00000 40.28647 36.91693 DYNA EXTERN> -170.86578 -1185.34020 0.00000 -151.97866 0.00000 DYNA PRESS> 0.00000 -318.38615 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 -1000.74456 242.79667 -1243.54123 294.05738 DYNA PROP> 21.60523 -998.27303 249.84714 2.47153 403.87224 DYNA INTERN> 85.32514 109.08715 0.00000 42.85897 33.74399 DYNA EXTERN> -176.74566 -1186.48062 0.00000 -151.33019 0.00000 DYNA PRESS> 0.00000 -269.24816 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 -1000.90582 237.85733 -1238.76315 288.07521 DYNA PROP> 20.74965 -998.13735 244.62182 2.76848 219.87318 DYNA INTERN> 82.03580 112.26900 0.00000 38.73454 35.84584 DYNA EXTERN> -176.54305 -1178.87750 0.00000 -152.22776 0.00000 DYNA PRESS> 0.00000 -146.58212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.64092 245.32189 -1245.96281 297.11575 AVER PROP> 21.82003 -998.15550 252.77807 2.48542 264.32016 AVER INTERN> 82.43603 110.82423 0.00000 37.65128 34.02075 AVER EXTERN> -175.15213 -1185.84732 0.00000 -149.89566 0.00000 AVER PRESS> 0.00000 -176.21344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 838.00000 0.44513 9.10956 9.39962 11.03282 FLUC PROP> 0.75076 0.09137 8.87331 0.48526 270.47011 FLUC INTERN> 6.76034 7.20199 0.00000 4.08562 4.04163 FLUC EXTERN> 7.69327 8.10242 0.00000 1.96022 0.00000 FLUC PRESS> 0.00000 180.31341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88354818E-04 -1.88354818E-04 E AT STEP 0 : -998.06123 -998.06123 CORR. COEFFICIENT : -0.59508482 -0.59508482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.90582 237.85733 -1238.76315 288.07521 DYNA PROP> 20.74965 -999.51462 244.62182 1.39121 219.87318 DYNA INTERN> 82.03580 112.26900 0.00000 38.73454 35.84584 DYNA EXTERN> -176.54305 -1178.87750 0.00000 -152.22776 0.00000 DYNA PRESS> 0.00000 -146.58212 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 -1000.98109 248.48553 -1249.46662 300.94731 DYNA PROP> 20.57623 -998.07840 255.17765 2.90269 -130.38707 DYNA INTERN> 70.06816 117.92782 0.00000 41.38930 37.42229 DYNA EXTERN> -183.93270 -1181.44196 0.00000 -150.89952 0.00000 DYNA PRESS> 0.00000 86.92471 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 -1000.44829 251.87465 -1252.32295 305.05196 DYNA PROP> 20.95502 -998.14187 258.86865 2.30643 -133.08241 DYNA INTERN> 73.91013 107.47548 0.00000 38.71124 32.78565 DYNA EXTERN> -170.03291 -1185.68937 0.00000 -149.48316 0.00000 DYNA PRESS> 0.00000 88.72161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.44829 251.87465 -1252.32295 305.05196 DYNA PROP> 20.95502 -996.34055 258.86865 4.10774 -133.08241 DYNA INTERN> 73.91013 107.47548 0.00000 38.71124 32.78565 DYNA EXTERN> -170.03291 -1185.68937 0.00000 -149.48316 0.00000 DYNA PRESS> 0.00000 88.72161 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 -1000.77194 248.52609 -1249.29803 300.99643 DYNA PROP> 20.94886 -998.17996 255.46697 2.59198 515.62390 DYNA INTERN> 79.56009 103.22421 0.00000 40.93161 37.16807 DYNA EXTERN> -169.14432 -1187.66271 0.00000 -153.37497 0.00000 DYNA PRESS> 0.00000 -343.74926 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 -1000.38254 243.71889 -1244.10143 295.17431 DYNA PROP> 21.80625 -998.20804 250.79526 2.17449 549.81361 DYNA INTERN> 92.15876 100.52379 0.00000 38.11565 35.07445 DYNA EXTERN> -181.81410 -1176.03612 0.00000 -152.12385 0.00000 DYNA PRESS> 0.00000 -366.54240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.38254 243.71889 -1244.10143 295.17431 DYNA PROP> 21.80625 -997.19643 250.79526 3.18610 549.81361 DYNA INTERN> 92.15876 100.52379 0.00000 38.11565 35.07445 DYNA EXTERN> -181.81410 -1176.03612 0.00000 -152.12385 0.00000 DYNA PRESS> 0.00000 -366.54240 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 -1000.10701 236.94370 -1237.05071 286.96870 DYNA PROP> 21.34672 -998.19458 244.13769 1.91243 381.60852 DYNA INTERN> 73.77466 116.21820 0.00000 29.75018 38.29108 DYNA EXTERN> -182.68122 -1159.58184 0.00000 -152.82177 0.00000 DYNA PRESS> 0.00000 -254.40568 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 -1000.54666 253.25439 -1253.80105 306.72301 DYNA PROP> 20.63356 -998.02145 259.92992 2.52521 177.92696 DYNA INTERN> 70.85836 102.24379 0.00000 39.81813 36.87643 DYNA EXTERN> -170.20439 -1186.50087 0.00000 -146.89250 0.00000 DYNA PRESS> 0.00000 -118.61797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.54666 253.25439 -1253.80105 306.72301 DYNA PROP> 20.63356 -998.17634 259.92992 2.37032 177.92696 DYNA INTERN> 70.85836 102.24379 0.00000 39.81813 36.87643 DYNA EXTERN> -170.20439 -1186.50087 0.00000 -146.89250 0.00000 DYNA PRESS> 0.00000 -118.61797 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 -1000.46768 253.78349 -1254.25116 307.36380 DYNA PROP> 21.06210 -997.98436 260.77379 2.48331 308.05507 DYNA INTERN> 76.42779 113.01626 0.00000 43.06005 33.85720 DYNA EXTERN> -174.82474 -1196.80625 0.00000 -148.98146 0.00000 DYNA PRESS> 0.00000 -205.37004 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 -1000.76113 244.72580 -1245.48692 296.39380 DYNA PROP> 21.32901 -998.08599 251.47542 2.67514 108.88724 DYNA INTERN> 84.63364 90.22712 0.00000 51.54121 34.09865 DYNA EXTERN> -173.83813 -1180.43950 0.00000 -151.70992 0.00000 DYNA PRESS> 0.00000 -72.59149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.76113 244.72580 -1245.48692 296.39380 DYNA PROP> 21.32901 -998.53841 251.47542 2.22272 108.88724 DYNA INTERN> 84.63364 90.22712 0.00000 51.54121 34.09865 DYNA EXTERN> -173.83813 -1180.43950 0.00000 -151.70992 0.00000 DYNA PRESS> 0.00000 -72.59149 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 -1000.15025 231.02392 -1231.17417 279.79909 DYNA PROP> 22.16602 -998.28411 238.30482 1.86614 170.57191 DYNA INTERN> 93.04751 92.89353 0.00000 53.72554 31.56400 DYNA EXTERN> -166.94233 -1182.73754 0.00000 -152.72487 0.00000 DYNA PRESS> 0.00000 -113.71460 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 -1000.87703 240.79265 -1241.66968 291.63026 DYNA PROP> 20.01688 -998.18331 247.19404 2.69372 373.15280 DYNA INTERN> 78.67176 109.39482 0.00000 41.00218 37.97700 DYNA EXTERN> -182.13772 -1172.22281 0.00000 -154.35491 0.00000 DYNA PRESS> 0.00000 -248.76853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.47076 243.34615 -1243.81691 294.72288 AVER PROP> 21.20887 -998.13144 250.36270 2.33932 233.90919 AVER INTERN> 78.59858 109.58945 0.00000 40.78151 35.58068 AVER EXTERN> -173.84586 -1183.41461 0.00000 -151.10666 0.00000 AVER PRESS> 0.00000 -155.93946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 840.00000 0.35543 8.67450 8.86210 10.50592 FLUC PROP> 0.60311 0.08713 8.49862 0.38080 268.38036 FLUC INTERN> 5.82470 6.67572 0.00000 4.82934 3.74112 FLUC EXTERN> 7.14958 9.03559 0.00000 1.96726 0.00000 FLUC PRESS> 0.00000 178.92024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.25180246E-05 3.25180246E-05 E AT STEP 0 : -998.14771 -998.14771 CORR. COEFFICIENT : 0.10773824 0.10773824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.87703 240.79265 -1241.66968 291.63026 DYNA PROP> 20.01688 -998.52882 247.19404 2.34821 373.15280 DYNA INTERN> 78.67176 109.39482 0.00000 41.00218 37.97700 DYNA EXTERN> -182.13772 -1172.22281 0.00000 -154.35491 0.00000 DYNA PRESS> 0.00000 -248.76853 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 -1000.63430 246.99405 -1247.62835 299.14094 DYNA PROP> 20.60641 -998.25356 253.63885 2.38074 548.59076 DYNA INTERN> 73.23790 115.29074 0.00000 43.22396 38.03556 DYNA EXTERN> -168.37562 -1194.70903 0.00000 -154.33186 0.00000 DYNA PRESS> 0.00000 -365.72717 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 -1000.36854 245.32533 -1245.69387 297.11991 DYNA PROP> 20.95671 -998.18344 252.17586 2.18510 14.12578 DYNA INTERN> 73.74864 116.28141 0.00000 43.59680 29.61917 DYNA EXTERN> -170.02493 -1183.54861 0.00000 -155.36635 0.00000 DYNA PRESS> 0.00000 -9.41719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.36854 245.32533 -1245.69387 297.11991 DYNA PROP> 20.95671 -996.53966 252.17586 3.82889 14.12578 DYNA INTERN> 73.74864 116.28141 0.00000 43.59680 29.61917 DYNA EXTERN> -170.02493 -1183.54861 0.00000 -155.36635 0.00000 DYNA PRESS> 0.00000 -9.41719 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 -999.72087 238.84297 -1238.56384 289.26895 DYNA PROP> 21.60379 -998.20522 246.04740 1.51565 542.86718 DYNA INTERN> 88.99602 101.77007 0.00000 40.56137 35.42947 DYNA EXTERN> -178.16605 -1173.63579 0.00000 -153.51894 0.00000 DYNA PRESS> 0.00000 -361.91145 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 -1000.46495 244.07951 -1244.54446 295.61106 DYNA PROP> 20.26238 -998.03883 250.51232 2.42612 404.32301 DYNA INTERN> 78.48031 104.22929 0.00000 38.97484 39.17796 DYNA EXTERN> -179.46261 -1176.04986 0.00000 -149.89439 0.00000 DYNA PRESS> 0.00000 -269.54867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.46495 244.07951 -1244.54446 295.61106 DYNA PROP> 20.26238 -996.60600 250.51232 3.85895 404.32301 DYNA INTERN> 78.48031 104.22929 0.00000 38.97484 39.17796 DYNA EXTERN> -179.46261 -1176.04986 0.00000 -149.89439 0.00000 DYNA PRESS> 0.00000 -269.54867 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 -1000.17247 247.03605 -1247.20852 299.19180 DYNA PROP> 20.42079 -997.97454 253.60581 2.19794 295.87779 DYNA INTERN> 70.53793 121.08828 0.00000 44.05372 40.03526 DYNA EXTERN> -190.31062 -1183.98210 0.00000 -148.63100 0.00000 DYNA PRESS> 0.00000 -197.25186 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 -1000.15688 248.15431 -1248.31118 300.54616 DYNA PROP> 20.37073 -998.02350 254.89403 2.13338 -280.87338 DYNA INTERN> 70.62308 120.28097 0.00000 43.47376 34.00703 DYNA EXTERN> -165.88918 -1205.28637 0.00000 -145.52048 0.00000 DYNA PRESS> 0.00000 187.24892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420600 841.20000 -1000.15688 248.15431 -1248.31118 300.54616 DYNA PROP> 20.37073 -995.26227 254.89403 4.89460 -280.87338 DYNA INTERN> 70.62308 120.28097 0.00000 43.47376 34.00703 DYNA EXTERN> -165.88918 -1205.28637 0.00000 -145.52048 0.00000 DYNA PRESS> 0.00000 187.24892 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 -1000.74513 254.73760 -1255.48273 308.51935 DYNA PROP> 19.68524 -998.03457 260.95173 2.71056 17.73130 DYNA INTERN> 69.37171 114.05890 0.00000 33.05739 39.34802 DYNA EXTERN> -174.11948 -1188.22028 0.00000 -148.97898 0.00000 DYNA PRESS> 0.00000 -11.82087 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 -1000.10121 231.63050 -1231.73171 280.53374 DYNA PROP> 20.68518 -998.18808 238.55465 1.91313 425.09343 DYNA INTERN> 86.57087 113.45515 0.00000 34.84646 34.50891 DYNA EXTERN> -175.97133 -1170.48409 0.00000 -154.65768 0.00000 DYNA PRESS> 0.00000 -283.39562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.10121 231.63050 -1231.73171 280.53374 DYNA PROP> 20.68518 -997.56069 238.55465 2.54052 425.09343 DYNA INTERN> 86.57087 113.45515 0.00000 34.84646 34.50891 DYNA EXTERN> -175.97133 -1170.48409 0.00000 -154.65768 0.00000 DYNA PRESS> 0.00000 -283.39562 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 -1000.65395 246.17413 -1246.82808 298.14791 DYNA PROP> 19.80753 -998.08399 252.45973 2.56996 410.93065 DYNA INTERN> 68.88763 112.12055 0.00000 43.83639 35.36678 DYNA EXTERN> -181.62302 -1169.44229 0.00000 -155.97412 0.00000 DYNA PRESS> 0.00000 -273.95377 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 -1000.65928 264.79254 -1265.45183 320.69716 DYNA PROP> 19.53905 -998.11992 270.96688 2.53936 -69.69102 DYNA INTERN> 72.16906 107.80447 0.00000 31.91279 32.22466 DYNA EXTERN> -177.87070 -1175.65023 0.00000 -156.04187 0.00000 DYNA PRESS> 0.00000 46.46068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.33063 243.50151 -1243.83214 294.91103 AVER PROP> 20.53639 -998.11304 250.15610 2.21759 253.48052 AVER INTERN> 76.56727 112.34627 0.00000 40.51359 35.39274 AVER EXTERN> -175.23595 -1181.41602 0.00000 -152.00004 0.00000 AVER PRESS> 0.00000 -168.98701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 842.00000 0.36114 8.43195 8.65301 10.21216 FLUC PROP> 0.62579 0.09360 8.24358 0.37764 284.15871 FLUC INTERN> 6.29798 6.89605 0.00000 4.47810 4.13326 FLUC EXTERN> 7.64634 8.63963 0.00000 3.69687 0.00000 FLUC PRESS> 0.00000 189.43914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.02403663E-05 9.02403663E-05 E AT STEP 0 : -998.15821 -998.15821 CORR. COEFFICIENT : 0.27831865 0.27831865 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.65928 264.79254 -1265.45183 320.69716 DYNA PROP> 19.53905 -1000.21865 270.96688 0.44063 -69.69102 DYNA INTERN> 72.16906 107.80447 0.00000 31.91279 32.22466 DYNA EXTERN> -177.87070 -1175.65023 0.00000 -156.04187 0.00000 DYNA PRESS> 0.00000 46.46068 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 -1001.01288 261.15412 -1262.16700 316.29057 DYNA PROP> 19.58930 -998.00448 266.94800 3.00840 412.24093 DYNA INTERN> 74.02443 107.10940 0.00000 42.61211 30.87462 DYNA EXTERN> -182.04242 -1179.31435 0.00000 -155.43079 0.00000 DYNA PRESS> 0.00000 -274.82729 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 -1000.09694 241.14276 -1241.23970 292.05428 DYNA PROP> 20.71287 -997.95980 247.84403 2.13715 314.49529 DYNA INTERN> 78.42611 110.45646 0.00000 39.52051 31.58691 DYNA EXTERN> -169.92955 -1180.96277 0.00000 -150.33737 0.00000 DYNA PRESS> 0.00000 -209.66353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.09694 241.14276 -1241.23970 292.05428 DYNA PROP> 20.71287 -996.28507 247.84403 3.81187 314.49529 DYNA INTERN> 78.42611 110.45646 0.00000 39.52051 31.58691 DYNA EXTERN> -169.92955 -1180.96277 0.00000 -150.33737 0.00000 DYNA PRESS> 0.00000 -209.66353 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 -999.82806 233.34121 -1233.16927 282.60563 DYNA PROP> 21.15421 -997.91661 240.42370 1.91145 -265.07912 DYNA INTERN> 76.68837 114.09376 0.00000 40.71170 44.29607 DYNA EXTERN> -175.83006 -1188.37410 0.00000 -144.75500 0.00000 DYNA PRESS> 0.00000 176.71942 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 -1000.27060 240.93119 -1241.20180 291.79806 DYNA PROP> 20.33485 -998.01667 247.55042 2.25393 260.61486 DYNA INTERN> 74.11965 105.97264 0.00000 43.94240 41.02267 DYNA EXTERN> -171.67794 -1186.20572 0.00000 -148.37550 0.00000 DYNA PRESS> 0.00000 -173.74324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.27060 240.93119 -1241.20180 291.79806 DYNA PROP> 20.33485 -998.74078 247.55042 1.52982 260.61486 DYNA INTERN> 74.11965 105.97264 0.00000 43.94240 41.02267 DYNA EXTERN> -171.67794 -1186.20572 0.00000 -148.37550 0.00000 DYNA PRESS> 0.00000 -173.74324 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 -1000.34080 238.06917 -1238.40997 288.33178 DYNA PROP> 20.20626 -998.00755 244.51310 2.33325 250.98896 DYNA INTERN> 72.08635 115.90545 0.00000 32.64893 40.06507 DYNA EXTERN> -165.55118 -1184.33401 0.00000 -149.23058 0.00000 DYNA PRESS> 0.00000 -167.32597 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 -999.51619 217.76233 -1217.27852 263.73764 DYNA PROP> 21.42098 -998.09654 224.78933 1.41966 440.92385 DYNA INTERN> 79.91891 108.69587 0.00000 61.28140 33.81923 DYNA EXTERN> -173.22999 -1178.75094 0.00000 -149.01301 0.00000 DYNA PRESS> 0.00000 -293.94924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.51619 217.76233 -1217.27852 263.73764 DYNA PROP> 21.42098 -997.27231 224.78933 2.24388 440.92385 DYNA INTERN> 79.91891 108.69587 0.00000 61.28140 33.81923 DYNA EXTERN> -173.22999 -1178.75094 0.00000 -149.01301 0.00000 DYNA PRESS> 0.00000 -293.94924 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 -1000.55830 243.32213 -1243.88043 294.69378 DYNA PROP> 19.78065 -998.02692 249.21714 2.53138 326.44138 DYNA INTERN> 77.39749 104.32411 0.00000 41.91061 37.56532 DYNA EXTERN> -162.82258 -1194.72043 0.00000 -147.53495 0.00000 DYNA PRESS> 0.00000 -217.62759 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 -999.79207 234.09205 -1233.88412 283.51498 DYNA PROP> 21.43210 -998.02256 240.80291 1.76951 373.42652 DYNA INTERN> 82.92423 103.32494 0.00000 55.73214 41.22575 DYNA EXTERN> -187.63488 -1182.57303 0.00000 -146.88328 0.00000 DYNA PRESS> 0.00000 -248.95102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.79207 234.09205 -1233.88412 283.51498 DYNA PROP> 21.43210 -997.98300 240.80291 1.80907 373.42652 DYNA INTERN> 82.92423 103.32494 0.00000 55.73214 41.22575 DYNA EXTERN> -187.63488 -1182.57303 0.00000 -146.88328 0.00000 DYNA PRESS> 0.00000 -248.95102 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 -999.77702 233.15586 -1232.93288 282.38114 DYNA PROP> 21.35315 -998.00599 240.10086 1.77104 328.30320 DYNA INTERN> 81.86266 121.87905 0.00000 36.60437 34.66229 DYNA EXTERN> -181.26525 -1179.41768 0.00000 -147.25832 0.00000 DYNA PRESS> 0.00000 -218.86880 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 -1000.37344 258.23551 -1258.60895 312.75577 DYNA PROP> 19.99289 -997.89768 264.54485 2.47577 449.45834 DYNA INTERN> 78.79812 101.49984 0.00000 37.38375 29.36901 DYNA EXTERN> -179.69710 -1178.43876 0.00000 -147.52382 0.00000 DYNA PRESS> 0.00000 -299.63889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.18971 243.22632 -1243.41603 294.57774 AVER PROP> 20.33893 -998.00262 249.78639 2.18709 249.18465 AVER INTERN> 75.34870 112.65209 0.00000 40.86793 36.39290 AVER EXTERN> -175.16901 -1184.35694 0.00000 -149.15169 0.00000 AVER PRESS> 0.00000 -166.12310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 844.00000 0.33665 8.70431 8.91239 10.54202 FLUC PROP> 0.57630 0.08406 8.49461 0.36031 247.07252 FLUC INTERN> 5.83098 7.25828 0.00000 4.93923 4.07812 FLUC EXTERN> 6.54489 5.40401 0.00000 3.46300 0.00000 FLUC PRESS> 0.00000 164.71501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.75835321E-05 5.75835321E-05 E AT STEP 0 : -998.03144 -998.03144 CORR. COEFFICIENT : 0.19775386 0.19775386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.37344 258.23551 -1258.60895 312.75577 DYNA PROP> 19.99289 -998.26657 264.54485 2.10687 449.45834 DYNA INTERN> 78.79812 101.49984 0.00000 37.38375 29.36901 DYNA EXTERN> -179.69710 -1178.43876 0.00000 -147.52382 0.00000 DYNA PRESS> 0.00000 -299.63889 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 -1000.08373 243.02548 -1243.10922 294.33450 DYNA PROP> 20.16952 -997.91486 249.53556 2.16887 389.28289 DYNA INTERN> 72.40699 113.21052 0.00000 35.27413 34.12230 DYNA EXTERN> -183.93421 -1163.83165 0.00000 -150.35730 0.00000 DYNA PRESS> 0.00000 -259.52193 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 -1000.24971 240.75090 -1241.00061 291.57970 DYNA PROP> 20.52878 -997.94001 247.10587 2.30970 120.71264 DYNA INTERN> 73.57172 102.90465 0.00000 42.39856 37.29368 DYNA EXTERN> -162.73175 -1183.53924 0.00000 -150.89824 0.00000 DYNA PRESS> 0.00000 -80.47509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.24971 240.75090 -1241.00061 291.57970 DYNA PROP> 20.52878 -997.39486 247.10587 2.85485 120.71264 DYNA INTERN> 73.57172 102.90465 0.00000 42.39856 37.29368 DYNA EXTERN> -162.73175 -1183.53924 0.00000 -150.89824 0.00000 DYNA PRESS> 0.00000 -80.47509 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 -1000.09638 237.13202 -1237.22840 287.19677 DYNA PROP> 20.63048 -998.03955 243.53731 2.05683 183.89420 DYNA INTERN> 78.46436 120.72952 0.00000 43.73341 45.90503 DYNA EXTERN> -193.81705 -1180.38616 0.00000 -151.85751 0.00000 DYNA PRESS> 0.00000 -122.59613 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 -999.52312 233.41908 -1232.94220 282.69994 DYNA PROP> 21.07339 -998.04612 240.48906 1.47700 -91.13909 DYNA INTERN> 81.44129 117.14551 0.00000 45.44133 35.47122 DYNA EXTERN> -177.55134 -1184.44253 0.00000 -150.44767 0.00000 DYNA PRESS> 0.00000 60.75939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.52312 233.41908 -1232.94220 282.69994 DYNA PROP> 21.07339 -998.01335 240.48906 1.50977 -91.13909 DYNA INTERN> 81.44129 117.14551 0.00000 45.44133 35.47122 DYNA EXTERN> -177.55134 -1184.44253 0.00000 -150.44767 0.00000 DYNA PRESS> 0.00000 60.75939 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 -1000.45856 262.08588 -1262.54444 317.41905 DYNA PROP> 19.64482 -997.90040 268.27166 2.55816 138.55415 DYNA INTERN> 74.72789 102.81037 0.00000 32.05428 35.47635 DYNA EXTERN> -184.41293 -1174.62643 0.00000 -148.57398 0.00000 DYNA PRESS> 0.00000 -92.36944 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 -999.54735 242.60163 -1242.14898 293.82116 DYNA PROP> 20.71450 -997.87696 249.59325 1.67039 702.37111 DYNA INTERN> 75.30194 115.97783 0.00000 47.59860 33.98314 DYNA EXTERN> -182.85645 -1184.93494 0.00000 -147.21910 0.00000 DYNA PRESS> 0.00000 -468.24741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.54735 242.60163 -1242.14898 293.82116 DYNA PROP> 20.71450 -994.91883 249.59325 4.62852 702.37111 DYNA INTERN> 75.30194 115.97783 0.00000 47.59860 33.98314 DYNA EXTERN> -182.85645 -1184.93494 0.00000 -147.21910 0.00000 DYNA PRESS> 0.00000 -468.24741 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 -1000.25625 247.05150 -1247.30775 299.21051 DYNA PROP> 19.17777 -997.76075 253.11681 2.49550 -212.69478 DYNA INTERN> 71.20439 111.68692 0.00000 32.00123 33.87686 DYNA EXTERN> -170.29047 -1186.33641 0.00000 -139.45027 0.00000 DYNA PRESS> 0.00000 141.79652 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 -999.98166 246.05647 -1246.03812 298.00541 DYNA PROP> 20.86723 -997.93148 252.59973 2.05018 217.00807 DYNA INTERN> 79.21772 117.81833 0.00000 37.41117 28.51303 DYNA EXTERN> -184.49308 -1176.37918 0.00000 -148.12612 0.00000 DYNA PRESS> 0.00000 -144.67205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98166 246.05647 -1246.03812 298.00541 DYNA PROP> 20.86723 -997.42146 252.59973 2.56020 217.00807 DYNA INTERN> 79.21772 117.81833 0.00000 37.41117 28.51303 DYNA EXTERN> -184.49308 -1176.37918 0.00000 -148.12612 0.00000 DYNA PRESS> 0.00000 -144.67205 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 -1000.69387 253.84384 -1254.53771 307.43690 DYNA PROP> 19.97614 -998.00032 259.86566 2.69355 574.86491 DYNA INTERN> 70.04952 107.77191 0.00000 35.33839 36.90274 DYNA EXTERN> -179.47428 -1170.65333 0.00000 -154.47266 0.00000 DYNA PRESS> 0.00000 -383.24327 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 -1000.42169 240.32356 -1240.74525 291.06213 DYNA PROP> 19.33950 -998.00438 246.58073 2.41731 40.57002 DYNA INTERN> 72.14193 120.81406 0.00000 41.89427 33.59246 DYNA EXTERN> -166.93077 -1188.55799 0.00000 -153.69921 0.00000 DYNA PRESS> 0.00000 -27.04668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.10380 244.55925 -1244.66305 296.19209 AVER PROP> 20.32477 -997.94540 251.03509 2.15840 245.85317 AVER INTERN> 76.73492 111.94951 0.00000 38.69662 35.56844 AVER EXTERN> -178.87451 -1179.47919 0.00000 -149.25884 0.00000 AVER PRESS> 0.00000 -163.90211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 846.00000 0.33764 8.08642 8.29986 9.79368 FLUC PROP> 0.54188 0.08556 7.88108 0.35588 293.12724 FLUC INTERN> 6.10523 7.24997 0.00000 5.39601 4.30431 FLUC EXTERN> 7.35895 8.60042 0.00000 3.83246 0.00000 FLUC PRESS> 0.00000 195.41816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.59445856E-05 -2.59445856E-05 E AT STEP 0 : -997.93242 -997.93242 CORR. COEFFICIENT : -8.75342697E-02 -8.75342697E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.42169 240.32356 -1240.74525 291.06213 DYNA PROP> 19.33950 -999.07846 246.58073 1.34323 40.57002 DYNA INTERN> 72.14193 120.81406 0.00000 41.89427 33.59246 DYNA EXTERN> -166.93077 -1188.55799 0.00000 -153.69921 0.00000 DYNA PRESS> 0.00000 -27.04668 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 -999.51278 236.04004 -1235.55282 285.87426 DYNA PROP> 20.82227 -997.89699 243.02036 1.61579 688.34760 DYNA INTERN> 78.81253 117.14719 0.00000 28.33792 37.33947 DYNA EXTERN> -181.28702 -1164.37926 0.00000 -151.52366 0.00000 DYNA PRESS> 0.00000 -458.89840 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 -999.70116 238.65794 -1238.35910 289.04486 DYNA PROP> 21.54351 -998.02011 245.75990 1.68105 70.16503 DYNA INTERN> 77.42558 108.22415 0.00000 38.88050 40.08842 DYNA EXTERN> -177.09611 -1173.73693 0.00000 -152.14471 0.00000 DYNA PRESS> 0.00000 -46.77668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03743 OLD TEMPERATURE - 289.0449 NEW TEMPERATURE - 311.0854 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.3703938 VELOCITY : -8.17403880E-15 2.49101238E-14 -5.78053564E-04 ANGULAR MOMENTUM : 112.40584 -36.431912 -9.66605825E-10 KINETIC ENERGY : 5.87623256E-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> 423200 846.40000 -981.55113 256.80798 -1238.35910 311.02684 DYNA PROP> 21.54351 -979.18473 263.91333 2.36639 72.28419 DYNA INTERN> 77.42558 108.22415 0.00000 38.88050 40.08842 DYNA EXTERN> -177.09611 -1173.73693 0.00000 -152.14471 0.00000 DYNA PRESS> 0.00000 -48.18946 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 -981.43685 234.51311 -1215.94996 284.02495 DYNA PROP> 21.30744 -979.58288 241.53674 1.85397 27.75246 DYNA INTERN> 86.61316 128.66391 0.00000 36.49851 36.98436 DYNA EXTERN> -186.01226 -1168.80321 0.00000 -149.89443 0.00000 DYNA PRESS> 0.00000 -18.50164 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 -981.76178 251.32815 -1233.08993 304.39008 DYNA PROP> 20.92500 -979.48876 258.14293 2.27302 353.80110 DYNA INTERN> 73.96901 124.00992 0.00000 36.09838 39.29416 DYNA EXTERN> -177.70313 -1182.71664 0.00000 -146.04163 0.00000 DYNA PRESS> 0.00000 -235.86740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97746 OLD TEMPERATURE - 304.3901 NEW TEMPERATURE - 290.8233 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.3887466 VELOCITY : -1.14691343E-14 4.96230873E-15 -3.59052769E-03 ANGULAR MOMENTUM : -33.958857 -94.116707 1.02081321E-10 KINETIC ENERGY : 2.26714537E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.00700 240.08293 -1233.08993 290.77070 DYNA PROP> 20.92500 -990.73647 246.89385 2.27053 352.23507 DYNA INTERN> 73.96901 124.00992 0.00000 36.09838 39.29416 DYNA EXTERN> -177.70313 -1182.71664 0.00000 -146.04163 0.00000 DYNA PRESS> 0.00000 -234.82338 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 -993.32370 238.83714 -1232.16084 289.26189 DYNA PROP> 20.67306 -990.91190 245.28894 2.41180 211.58994 DYNA INTERN> 73.38556 119.93656 0.00000 41.99354 29.74900 DYNA EXTERN> -163.57451 -1190.21507 0.00000 -143.43592 0.00000 DYNA PRESS> 0.00000 -141.05996 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 -993.44306 260.37106 -1253.81412 315.34218 DYNA PROP> 20.07265 -990.99733 266.81064 2.44574 523.04926 DYNA INTERN> 70.80287 115.27055 0.00000 26.78588 33.70317 DYNA EXTERN> -172.15118 -1180.51264 0.00000 -147.71278 0.00000 DYNA PRESS> 0.00000 -348.69951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.44306 260.37106 -1253.81412 315.34218 DYNA PROP> 20.07265 -992.27586 266.81064 1.16720 523.04926 DYNA INTERN> 70.80287 115.27055 0.00000 26.78588 33.70317 DYNA EXTERN> -172.15118 -1180.51264 0.00000 -147.71278 0.00000 DYNA PRESS> 0.00000 -348.69951 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 -992.91910 239.88735 -1232.80645 290.53383 DYNA PROP> 20.80486 -991.05874 246.87513 1.86036 148.70013 DYNA INTERN> 73.20396 123.55790 0.00000 37.01359 35.84321 DYNA EXTERN> -177.66512 -1176.02659 0.00000 -148.73340 0.00000 DYNA PRESS> 0.00000 -99.13342 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 -992.89766 247.61757 -1240.51523 299.89610 DYNA PROP> 20.49105 -990.96833 254.68415 1.92933 356.19572 DYNA INTERN> 67.89938 126.27333 0.00000 38.28740 33.47160 DYNA EXTERN> -182.22788 -1173.50983 0.00000 -150.70923 0.00000 DYNA PRESS> 0.00000 -237.46381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.89766 247.61757 -1240.51523 299.89610 DYNA PROP> 20.49105 -988.49269 254.68415 4.40497 356.19572 DYNA INTERN> 67.89938 126.27333 0.00000 38.28740 33.47160 DYNA EXTERN> -182.22788 -1173.50983 0.00000 -150.70923 0.00000 DYNA PRESS> 0.00000 -237.46381 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 -992.67511 234.58302 -1227.25813 284.10962 DYNA PROP> 21.45466 -991.00765 241.93074 1.66746 -143.52321 DYNA INTERN> 83.73703 127.05046 0.00000 37.43908 30.62746 DYNA EXTERN> -171.56467 -1183.44191 0.00000 -151.10559 0.00000 DYNA PRESS> 0.00000 95.68214 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 -993.21929 242.34498 -1235.56428 293.51033 DYNA PROP> 20.62083 -990.86528 249.25950 2.35402 142.51212 DYNA INTERN> 81.15387 133.65775 0.00000 38.87682 29.32213 DYNA EXTERN> -188.61523 -1178.99055 0.00000 -150.96907 0.00000 DYNA PRESS> 0.00000 -95.00808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.29679 246.09234 -1238.38914 298.04886 AVER PROP> 20.59380 -990.06697 252.78156 2.22982 255.88985 AVER INTERN> 79.48910 114.41370 0.00000 36.95921 34.45730 AVER EXTERN> -176.69542 -1177.47854 0.00000 -149.53449 0.00000 AVER PRESS> 0.00000 -170.59323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 848.00000 5.90092 10.09034 9.33543 12.22068 FLUC PROP> 0.65379 5.90997 9.92715 0.39185 292.17726 FLUC INTERN> 6.79682 7.22257 0.00000 4.33123 4.50105 FLUC EXTERN> 6.04551 6.36891 0.00000 2.76762 0.00000 FLUC PRESS> 0.00000 194.78484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24334693E-03 1.24334693E-03 E AT STEP 0 : -990.68927 -990.68927 CORR. COEFFICIENT : 6.07317705E-02 6.07317705E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.21929 242.34498 -1235.56428 293.51033 DYNA PROP> 20.62083 -990.38215 249.25950 2.83714 142.51212 DYNA INTERN> 81.15387 133.65775 0.00000 38.87682 29.32213 DYNA EXTERN> -188.61523 -1178.99055 0.00000 -150.96907 0.00000 DYNA PRESS> 0.00000 -95.00808 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 -993.42337 250.16741 -1243.59079 302.98428 DYNA PROP> 20.34783 -990.87065 256.94301 2.55272 -43.08100 DYNA INTERN> 64.63598 124.32611 0.00000 36.69782 31.86024 DYNA EXTERN> -167.83694 -1183.95639 0.00000 -149.31760 0.00000 DYNA PRESS> 0.00000 28.72067 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 -992.96498 245.89991 -1238.86489 297.81580 DYNA PROP> 21.33722 -990.86025 252.99621 2.10473 656.99300 DYNA INTERN> 80.19702 116.48877 0.00000 42.84087 31.39966 DYNA EXTERN> -167.67557 -1193.47373 0.00000 -148.64191 0.00000 DYNA PRESS> 0.00000 -437.99533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.96498 245.89991 -1238.86489 297.81580 DYNA PROP> 21.33722 -987.36059 252.99621 5.60439 656.99300 DYNA INTERN> 80.19702 116.48877 0.00000 42.84087 31.39966 DYNA EXTERN> -167.67557 -1193.47373 0.00000 -148.64191 0.00000 DYNA PRESS> 0.00000 -437.99533 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 -992.88937 237.06067 -1229.95004 287.11036 DYNA PROP> 21.63319 -990.90230 244.23474 1.98707 299.17879 DYNA INTERN> 82.27719 126.70432 0.00000 40.06843 25.02782 DYNA EXTERN> -162.58144 -1193.69098 0.00000 -147.75538 0.00000 DYNA PRESS> 0.00000 -199.45252 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 -993.29624 241.82538 -1235.12162 292.88103 DYNA PROP> 20.01688 -990.94708 248.40032 2.34915 341.77301 DYNA INTERN> 77.21028 117.88695 0.00000 39.93118 36.34849 DYNA EXTERN> -164.26119 -1190.78751 0.00000 -151.44981 0.00000 DYNA PRESS> 0.00000 -227.84867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.29624 241.82538 -1235.12162 292.88103 DYNA PROP> 20.01688 -991.63799 248.40032 1.65825 341.77301 DYNA INTERN> 77.21028 117.88695 0.00000 39.93118 36.34849 DYNA EXTERN> -164.26119 -1190.78751 0.00000 -151.44981 0.00000 DYNA PRESS> 0.00000 -227.84867 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 -993.37556 232.53158 -1225.90715 281.62507 DYNA PROP> 20.11102 -991.07399 239.03349 2.30157 316.92567 DYNA INTERN> 76.49318 120.96028 0.00000 29.15218 32.83447 DYNA EXTERN> -160.92787 -1171.51095 0.00000 -152.90844 0.00000 DYNA PRESS> 0.00000 -211.28378 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 -993.03449 246.01119 -1239.04568 297.95058 DYNA PROP> 21.20525 -991.11819 252.76303 1.91629 -89.20390 DYNA INTERN> 85.03894 107.94046 0.00000 36.93016 32.16059 DYNA EXTERN> -171.99683 -1176.42244 0.00000 -152.69658 0.00000 DYNA PRESS> 0.00000 59.46927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.03449 246.01119 -1239.04568 297.95058 DYNA PROP> 21.20525 -990.42297 252.76303 2.61152 -89.20390 DYNA INTERN> 85.03894 107.94046 0.00000 36.93016 32.16059 DYNA EXTERN> -171.99683 -1176.42244 0.00000 -152.69658 0.00000 DYNA PRESS> 0.00000 59.46927 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 -993.31035 238.70921 -1232.01956 289.10695 DYNA PROP> 20.32757 -991.05916 245.11812 2.25119 -77.34409 DYNA INTERN> 78.20853 122.72927 0.00000 39.44627 35.71310 DYNA EXTERN> -176.07847 -1178.44588 0.00000 -153.59238 0.00000 DYNA PRESS> 0.00000 51.56273 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 -993.33281 235.32646 -1228.65928 285.01002 DYNA PROP> 20.21334 -990.90292 241.65682 2.42989 204.96751 DYNA INTERN> 69.92540 122.85952 0.00000 36.39339 36.97495 DYNA EXTERN> -169.81431 -1174.09133 0.00000 -150.90689 0.00000 DYNA PRESS> 0.00000 -136.64500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.33281 235.32646 -1228.65928 285.01002 DYNA PROP> 20.21334 -990.51009 241.65682 2.82272 204.96751 DYNA INTERN> 69.92540 122.85952 0.00000 36.39339 36.97495 DYNA EXTERN> -169.81431 -1174.09133 0.00000 -150.90689 0.00000 DYNA PRESS> 0.00000 -136.64500 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 -993.20743 241.20996 -1234.41738 292.13567 DYNA PROP> 20.59239 -990.92130 247.83286 2.28612 354.47670 DYNA INTERN> 79.28180 113.87865 0.00000 43.53134 37.04798 DYNA EXTERN> -170.53753 -1193.16372 0.00000 -144.45590 0.00000 DYNA PRESS> 0.00000 -236.31780 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 -993.67978 235.26224 -1228.94202 284.93224 DYNA PROP> 20.28218 -990.87757 241.24198 2.80221 107.05731 DYNA INTERN> 78.72672 112.26288 0.00000 44.01368 33.42046 DYNA EXTERN> -172.14904 -1181.70688 0.00000 -143.50983 0.00000 DYNA PRESS> 0.00000 -71.37154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.20487 243.69924 -1236.90410 295.15050 AVER PROP> 20.65913 -990.96867 250.40696 2.23620 254.89601 AVER INTERN> 79.12029 113.92171 0.00000 38.22786 33.76271 AVER EXTERN> -171.49796 -1180.44733 0.00000 -149.99137 0.00000 AVER PRESS> 0.00000 -169.93067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 850.00000 0.39432 9.31602 9.55510 11.28287 FLUC PROP> 0.70089 0.09796 9.10745 0.42783 244.42309 FLUC INTERN> 6.45742 7.71169 0.00000 3.99833 4.07986 FLUC EXTERN> 6.94657 7.83567 0.00000 3.07205 0.00000 FLUC PRESS> 0.00000 162.94873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38177095E-04 -1.38177095E-04 E AT STEP 0 : -990.89951 -990.89951 CORR. COEFFICIENT : -0.40721002 -0.40721002 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.67978 235.26224 -1228.94202 284.93224 DYNA PROP> 20.28218 -991.68307 241.24198 1.99670 107.05731 DYNA INTERN> 78.72672 112.26288 0.00000 44.01368 33.42046 DYNA EXTERN> -172.14904 -1181.70688 0.00000 -143.50983 0.00000 DYNA PRESS> 0.00000 -71.37154 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 -992.91667 243.05315 -1235.96983 294.36801 DYNA PROP> 21.23483 -990.93474 249.98326 1.98194 74.29516 DYNA INTERN> 77.38233 112.16668 0.00000 32.30462 36.13485 DYNA EXTERN> -163.55950 -1187.30635 0.00000 -143.09246 0.00000 DYNA PRESS> 0.00000 -49.53011 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 -993.16999 241.42335 -1234.59334 292.39412 DYNA PROP> 21.23679 -990.92629 248.22236 2.24371 133.23937 DYNA INTERN> 86.62845 99.19165 0.00000 30.63618 43.21885 DYNA EXTERN> -166.40547 -1180.89137 0.00000 -146.97164 0.00000 DYNA PRESS> 0.00000 -88.82625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.16999 241.42335 -1234.59334 292.39412 DYNA PROP> 21.23679 -989.55545 248.22236 3.61454 133.23937 DYNA INTERN> 86.62845 99.19165 0.00000 30.63618 43.21885 DYNA EXTERN> -166.40547 -1180.89137 0.00000 -146.97164 0.00000 DYNA PRESS> 0.00000 -88.82625 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 -994.24562 270.50168 -1264.74730 327.61164 DYNA PROP> 19.31633 -990.84694 276.35873 3.39868 215.54450 DYNA INTERN> 65.71116 105.67279 0.00000 44.10105 33.21375 DYNA EXTERN> -173.18049 -1194.12523 0.00000 -146.14033 0.00000 DYNA PRESS> 0.00000 -143.69633 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 -992.77308 250.77184 -1243.54492 303.71632 DYNA PROP> 21.28774 -991.01682 257.96018 1.75626 -175.73365 DYNA INTERN> 73.64561 121.65395 0.00000 42.38300 31.98100 DYNA EXTERN> -173.87860 -1192.92538 0.00000 -146.40449 0.00000 DYNA PRESS> 0.00000 117.15576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.77308 250.77184 -1243.54492 303.71632 DYNA PROP> 21.28774 -991.59337 257.96018 1.17971 -175.73365 DYNA INTERN> 73.64561 121.65395 0.00000 42.38300 31.98100 DYNA EXTERN> -173.87860 -1192.92538 0.00000 -146.40449 0.00000 DYNA PRESS> 0.00000 117.15576 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 -993.29628 254.50166 -1247.79795 308.23360 DYNA PROP> 20.46587 -990.90849 261.18319 2.38780 40.34154 DYNA INTERN> 79.89332 116.57518 0.00000 37.68244 31.06090 DYNA EXTERN> -180.37861 -1182.37819 0.00000 -150.25298 0.00000 DYNA PRESS> 0.00000 -26.89436 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 -992.83891 247.17143 -1240.01034 299.35577 DYNA PROP> 21.14334 -990.93078 254.14449 1.90813 795.67118 DYNA INTERN> 83.54624 109.54525 0.00000 39.92325 26.54897 DYNA EXTERN> -174.35749 -1173.52954 0.00000 -151.68703 0.00000 DYNA PRESS> 0.00000 -530.44745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98958 OLD TEMPERATURE - 299.3558 NEW TEMPERATURE - 293.1488 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0235078 VELOCITY : 4.06681726E-15 1.83348319E-14 1.86975929E-02 ANGULAR MOMENTUM : 186.09951 393.37726 -4.88572352E-10 KINETIC ENERGY : 0.61480049 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95315 241.05719 -1240.01034 291.95065 DYNA PROP> 21.14334 -996.63021 248.02908 2.32294 795.05538 DYNA INTERN> 83.54624 109.54525 0.00000 39.92325 26.54897 DYNA EXTERN> -174.35749 -1173.52954 0.00000 -151.68703 0.00000 DYNA PRESS> 0.00000 -530.03692 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 -999.40509 245.75473 -1245.15982 297.63996 DYNA PROP> 20.61914 -996.92658 252.25063 2.47851 112.07655 DYNA INTERN> 78.03358 115.95720 0.00000 40.98297 30.22203 DYNA EXTERN> -163.95944 -1199.67441 0.00000 -146.72175 0.00000 DYNA PRESS> 0.00000 -74.71770 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 -998.79075 236.42105 -1235.21179 286.33570 DYNA PROP> 21.38939 -996.97168 243.44740 1.81907 26.19296 DYNA INTERN> 76.42571 118.91872 0.00000 46.44981 38.16586 DYNA EXTERN> -181.87804 -1183.92736 0.00000 -149.36650 0.00000 DYNA PRESS> 0.00000 -17.46197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.79075 236.42105 -1235.21179 286.33570 DYNA PROP> 21.38939 -997.04503 243.44740 1.74572 26.19296 DYNA INTERN> 76.42571 118.91872 0.00000 46.44981 38.16586 DYNA EXTERN> -181.87804 -1183.92736 0.00000 -149.36650 0.00000 DYNA PRESS> 0.00000 -17.46197 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 -999.53911 243.66058 -1243.19969 295.10369 DYNA PROP> 20.26919 -997.04226 249.90382 2.49685 477.02150 DYNA INTERN> 80.91921 97.92919 0.00000 36.95949 31.85361 DYNA EXTERN> -170.92154 -1169.17202 0.00000 -150.76763 0.00000 DYNA PRESS> 0.00000 -318.01433 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 -999.40686 246.64006 -1246.04692 298.71221 DYNA PROP> 20.12182 -996.99834 252.75120 2.40852 258.87612 DYNA INTERN> 61.92234 121.08816 0.00000 29.61465 38.32991 DYNA EXTERN> -166.02064 -1184.38864 0.00000 -146.59270 0.00000 DYNA PRESS> 0.00000 -172.58408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.57783 245.33174 -1240.90957 297.12767 AVER PROP> 20.79920 -993.34963 252.01893 2.22820 262.94459 AVER INTERN> 77.83272 113.60315 0.00000 38.78850 35.05967 AVER EXTERN> -175.33147 -1182.98527 0.00000 -147.87687 0.00000 AVER PRESS> 0.00000 -175.29639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 852.00000 2.97409 9.10732 9.05189 11.03012 FLUC PROP> 0.63202 2.97669 8.93222 0.37712 243.00979 FLUC INTERN> 6.22043 7.14776 0.00000 4.24669 4.16748 FLUC EXTERN> 6.80147 7.20421 0.00000 2.61894 0.00000 FLUC PRESS> 0.00000 162.00653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.76022881E-03 -8.76022881E-03 E AT STEP 0 : -988.96514 -988.96514 CORR. COEFFICIENT : -0.84955512 -0.84955512 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.40686 246.64006 -1246.04692 298.71221 DYNA PROP> 20.12182 -999.42981 252.75120 -0.02296 258.87612 DYNA INTERN> 61.92234 121.08816 0.00000 29.61465 38.32991 DYNA EXTERN> -166.02064 -1184.38864 0.00000 -146.59270 0.00000 DYNA PRESS> 0.00000 -172.58408 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 -999.81434 254.36800 -1254.18234 308.07172 DYNA PROP> 19.20605 -996.93617 259.86734 2.87817 421.51278 DYNA INTERN> 76.00480 96.07782 0.00000 39.08537 34.55538 DYNA EXTERN> -174.27502 -1174.62826 0.00000 -151.00243 0.00000 DYNA PRESS> 0.00000 -281.00852 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 -999.03984 246.48380 -1245.52364 298.52296 DYNA PROP> 19.98355 -996.99394 252.81519 2.04590 449.04402 DYNA INTERN> 72.29803 113.43783 0.00000 37.91407 37.71446 DYNA EXTERN> -171.65082 -1185.55356 0.00000 -149.68366 0.00000 DYNA PRESS> 0.00000 -299.36268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03984 246.48380 -1245.52364 298.52296 DYNA PROP> 19.98355 -998.27907 252.81519 0.76077 449.04402 DYNA INTERN> 72.29803 113.43783 0.00000 37.91407 37.71446 DYNA EXTERN> -171.65082 -1185.55356 0.00000 -149.68366 0.00000 DYNA PRESS> 0.00000 -299.36268 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 -999.26700 234.59593 -1233.86293 284.12525 DYNA PROP> 19.97938 -996.92625 240.69663 2.34075 -154.76305 DYNA INTERN> 73.74713 108.88201 0.00000 38.57858 27.83407 DYNA EXTERN> -160.45369 -1178.86038 0.00000 -143.59065 0.00000 DYNA PRESS> 0.00000 103.17536 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 -999.03746 248.70833 -1247.74579 301.21714 DYNA PROP> 20.17996 -996.95826 255.11614 2.07920 331.81428 DYNA INTERN> 72.75438 106.96439 0.00000 50.27924 36.33315 DYNA EXTERN> -173.38281 -1198.26219 0.00000 -142.43195 0.00000 DYNA PRESS> 0.00000 -221.20952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03746 248.70833 -1247.74579 301.21714 DYNA PROP> 20.17996 -997.40468 255.11614 1.63278 331.81428 DYNA INTERN> 72.75438 106.96439 0.00000 50.27924 36.33315 DYNA EXTERN> -173.38281 -1198.26219 0.00000 -142.43195 0.00000 DYNA PRESS> 0.00000 -221.20952 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 -998.94165 244.15812 -1243.09977 295.70627 DYNA PROP> 20.66039 -997.01306 250.78693 1.92859 218.78280 DYNA INTERN> 70.32561 114.84534 0.00000 39.21327 33.02827 DYNA EXTERN> -167.78338 -1185.44738 0.00000 -147.28151 0.00000 DYNA PRESS> 0.00000 -145.85520 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 -999.56758 253.50093 -1253.06851 307.02159 DYNA PROP> 20.16972 -997.03588 259.63173 2.53170 719.57690 DYNA INTERN> 80.60747 108.84556 0.00000 33.96396 29.34537 DYNA EXTERN> -179.73624 -1174.62904 0.00000 -151.46559 0.00000 DYNA PRESS> 0.00000 -479.71793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.56758 253.50093 -1253.06851 307.02159 DYNA PROP> 20.16972 -997.32430 259.63173 2.24328 719.57690 DYNA INTERN> 80.60747 108.84556 0.00000 33.96396 29.34537 DYNA EXTERN> -179.73624 -1174.62904 0.00000 -151.46559 0.00000 DYNA PRESS> 0.00000 -479.71793 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 -999.28577 227.80966 -1227.09542 275.90622 DYNA PROP> 19.83419 -997.06283 234.07776 2.22293 616.90585 DYNA INTERN> 72.97642 117.83477 0.00000 38.86330 42.53028 DYNA EXTERN> -164.42958 -1182.06739 0.00000 -152.80322 0.00000 DYNA PRESS> 0.00000 -411.27057 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 -999.15973 226.51205 -1225.67178 274.33466 DYNA PROP> 20.05994 -996.97244 232.77469 2.18728 106.23208 DYNA INTERN> 77.34744 111.09519 0.00000 37.85400 38.56151 DYNA EXTERN> -160.80123 -1177.71080 0.00000 -152.01789 0.00000 DYNA PRESS> 0.00000 -70.82139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.15973 226.51205 -1225.67178 274.33466 DYNA PROP> 20.05994 -996.05414 232.77469 3.10559 106.23208 DYNA INTERN> 77.34744 111.09519 0.00000 37.85400 38.56151 DYNA EXTERN> -160.80123 -1177.71080 0.00000 -152.01789 0.00000 DYNA PRESS> 0.00000 -70.82139 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 -999.30039 239.29754 -1238.59794 289.81950 DYNA PROP> 20.12926 -997.02231 245.36991 2.27808 450.60977 DYNA INTERN> 73.38657 108.68468 0.00000 45.22426 27.96476 DYNA EXTERN> -174.95724 -1166.99537 0.00000 -151.90560 0.00000 DYNA PRESS> 0.00000 -300.40651 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 -999.35132 249.61821 -1248.96953 302.31913 DYNA PROP> 19.85591 -996.96852 255.67701 2.38280 270.71438 DYNA INTERN> 75.60435 114.99467 0.00000 39.81331 33.64257 DYNA EXTERN> -173.84729 -1192.53488 0.00000 -146.64227 0.00000 DYNA PRESS> 0.00000 -180.47625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.11766 242.89008 -1242.00774 294.17051 AVER PROP> 20.14933 -997.00611 249.22323 2.11155 247.11929 AVER INTERN> 73.45281 111.99926 0.00000 39.57984 34.88678 AVER EXTERN> -175.09458 -1178.09531 0.00000 -148.73653 0.00000 AVER PRESS> 0.00000 -164.74619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 854.00000 0.31842 9.24639 9.42360 11.19854 FLUC PROP> 0.55313 0.04990 9.09128 0.34284 243.92773 FLUC INTERN> 5.71165 6.98201 0.00000 5.15548 3.90879 FLUC EXTERN> 7.24370 8.94454 0.00000 3.12984 0.00000 FLUC PRESS> 0.00000 162.61849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.60965718E-05 -4.60965718E-05 E AT STEP 0 : -996.98304 -996.98304 CORR. COEFFICIENT : -0.26667425 -0.26667425 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.35132 249.61821 -1248.96953 302.31913 DYNA PROP> 19.85591 -997.88547 255.67701 1.46585 270.71438 DYNA INTERN> 75.60435 114.99467 0.00000 39.81331 33.64257 DYNA EXTERN> -173.84729 -1192.53488 0.00000 -146.64227 0.00000 DYNA PRESS> 0.00000 -180.47625 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 -999.18098 244.95203 -1244.13301 296.66779 DYNA PROP> 20.69771 -997.09818 251.56321 2.08280 -9.78445 DYNA INTERN> 81.21735 105.19234 0.00000 41.65600 35.61781 DYNA EXTERN> -160.77240 -1201.31507 0.00000 -145.72904 0.00000 DYNA PRESS> 0.00000 6.52297 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 -999.47307 254.09756 -1253.57063 307.74418 DYNA PROP> 19.57922 -997.16615 260.28394 2.30692 60.63501 DYNA INTERN> 67.71332 107.13778 0.00000 44.25160 34.35680 DYNA EXTERN> -184.93391 -1173.34445 0.00000 -148.75177 0.00000 DYNA PRESS> 0.00000 -40.42334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.47307 254.09756 -1253.57063 307.74418 DYNA PROP> 19.57922 -999.03440 260.28394 0.43867 60.63501 DYNA INTERN> 67.71332 107.13778 0.00000 44.25160 34.35680 DYNA EXTERN> -184.93391 -1173.34445 0.00000 -148.75177 0.00000 DYNA PRESS> 0.00000 -40.42334 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 -999.10424 239.93089 -1239.03513 290.58656 DYNA PROP> 20.88289 -997.18493 246.84031 1.91930 249.26717 DYNA INTERN> 81.34423 126.46932 0.00000 38.62643 33.85430 DYNA EXTERN> -183.27834 -1187.34835 0.00000 -148.70272 0.00000 DYNA PRESS> 0.00000 -166.17811 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 -999.77344 247.37452 -1247.14796 299.60173 DYNA PROP> 19.02661 -997.07959 253.60156 2.69386 362.66371 DYNA INTERN> 59.74361 119.98411 0.00000 47.53307 34.97228 DYNA EXTERN> -165.50213 -1187.75489 0.00000 -156.12402 0.00000 DYNA PRESS> 0.00000 -241.77581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.77344 247.37452 -1247.14796 299.60173 DYNA PROP> 19.02661 -997.88897 253.60156 1.88447 362.66371 DYNA INTERN> 59.74361 119.98411 0.00000 47.53307 34.97228 DYNA EXTERN> -165.50213 -1187.75489 0.00000 -156.12402 0.00000 DYNA PRESS> 0.00000 -241.77581 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 -999.38685 252.72879 -1252.11564 306.08643 DYNA PROP> 20.14244 -997.02720 259.26701 2.35965 664.54659 DYNA INTERN> 74.46724 102.52932 0.00000 38.86340 32.41604 DYNA EXTERN> -172.50559 -1171.33344 0.00000 -156.55260 0.00000 DYNA PRESS> 0.00000 -443.03106 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 -999.20560 233.89069 -1233.09630 283.27112 DYNA PROP> 20.35622 -997.16449 240.69125 2.04111 8.46684 DYNA INTERN> 67.04646 132.34567 0.00000 32.55110 39.49512 DYNA EXTERN> -163.27545 -1186.13564 0.00000 -155.12356 0.00000 DYNA PRESS> 0.00000 -5.64456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.20560 233.89069 -1233.09630 283.27112 DYNA PROP> 20.35622 -996.96040 240.69125 2.24520 8.46684 DYNA INTERN> 67.04646 132.34567 0.00000 32.55110 39.49512 DYNA EXTERN> -163.27545 -1186.13564 0.00000 -155.12356 0.00000 DYNA PRESS> 0.00000 -5.64456 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 -999.52234 231.73156 -1231.25390 280.65614 DYNA PROP> 20.08291 -997.03476 237.93924 2.48758 105.02890 DYNA INTERN> 71.44433 109.22923 0.00000 50.00017 34.26448 DYNA EXTERN> -164.03260 -1180.25738 0.00000 -151.90214 0.00000 DYNA PRESS> 0.00000 -70.01927 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 -999.40782 245.69958 -1245.10740 297.57317 DYNA PROP> 19.55022 -996.88177 251.95412 2.52606 -410.87489 DYNA INTERN> 62.41886 120.72904 0.00000 48.95684 33.06757 DYNA EXTERN> -179.27109 -1180.39977 0.00000 -150.60885 0.00000 DYNA PRESS> 0.00000 273.91659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.40782 245.69958 -1245.10740 297.57317 DYNA PROP> 19.55022 -995.33281 251.95412 4.07502 -410.87489 DYNA INTERN> 62.41886 120.72904 0.00000 48.95684 33.06757 DYNA EXTERN> -179.27109 -1180.39977 0.00000 -150.60885 0.00000 DYNA PRESS> 0.00000 273.91659 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 -999.47808 237.06499 -1236.54307 287.11559 DYNA PROP> 20.20336 -997.06858 243.58911 2.40950 582.54473 DYNA INTERN> 81.64031 111.81978 0.00000 49.58580 32.53348 DYNA EXTERN> -177.41863 -1183.83098 0.00000 -150.87283 0.00000 DYNA PRESS> 0.00000 -388.36315 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 -999.05129 247.36363 -1246.41492 299.58854 DYNA PROP> 20.67013 -997.04308 254.30821 2.00822 467.63900 DYNA INTERN> 79.28065 115.31452 0.00000 35.83941 38.38000 DYNA EXTERN> -171.26014 -1195.44231 0.00000 -148.52706 0.00000 DYNA PRESS> 0.00000 -311.75933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.26988 242.72139 -1241.99127 293.96621 AVER PROP> 20.42268 -997.07915 249.29263 2.19073 246.78835 AVER INTERN> 75.49605 112.34952 0.00000 42.38519 35.00008 AVER EXTERN> -172.39577 -1183.75191 0.00000 -151.07444 0.00000 AVER PRESS> 0.00000 -164.52557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 856.00000 0.33280 8.57785 8.76138 10.38885 FLUC PROP> 0.57999 0.06033 8.37875 0.35781 286.94326 FLUC INTERN> 5.95594 7.66430 0.00000 5.68591 3.78881 FLUC EXTERN> 7.85265 8.44669 0.00000 3.54956 0.00000 FLUC PRESS> 0.00000 191.29551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.00782101E-05 3.00782101E-05 E AT STEP 0 : -997.09420 -997.09420 CORR. COEFFICIENT : 0.14391982 0.14391982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.05129 247.36363 -1246.41492 299.58854 DYNA PROP> 20.67013 -995.14191 254.30821 3.90938 467.63900 DYNA INTERN> 79.28065 115.31452 0.00000 35.83941 38.38000 DYNA EXTERN> -171.26014 -1195.44231 0.00000 -148.52706 0.00000 DYNA PRESS> 0.00000 -311.75933 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 -999.47119 249.71338 -1249.18457 302.43440 DYNA PROP> 20.25051 -997.12620 256.32263 2.34499 -112.65513 DYNA INTERN> 71.14481 114.64776 0.00000 41.69249 36.79983 DYNA EXTERN> -177.67156 -1188.89935 0.00000 -146.89854 0.00000 DYNA PRESS> 0.00000 75.10342 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 -999.21543 239.22324 -1238.43867 289.72950 DYNA PROP> 20.81617 -997.14889 245.91923 2.06654 113.28176 DYNA INTERN> 77.95402 112.27916 0.00000 35.86058 40.06513 DYNA EXTERN> -179.47143 -1179.03559 0.00000 -146.09053 0.00000 DYNA PRESS> 0.00000 -75.52118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03922 OLD TEMPERATURE - 289.7295 NEW TEMPERATURE - 312.9031 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9655822 VELOCITY : 1.86051618E-14 5.33816325E-15 -1.27774593E-02 ANGULAR MOMENTUM : 107.56483 -414.07373 -2.64681827E-10 KINETIC ENERGY : 0.28711231 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.90742 257.53125 -1238.43867 311.90281 DYNA PROP> 20.81617 -978.67168 264.23429 2.23573 116.06927 DYNA INTERN> 77.95402 112.27916 0.00000 35.86058 40.06513 DYNA EXTERN> -179.47143 -1179.03559 0.00000 -146.09053 0.00000 DYNA PRESS> 0.00000 -77.37951 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 -981.15154 247.13569 -1228.28723 299.31249 DYNA PROP> 20.75057 -978.43026 253.65919 2.72127 392.32297 DYNA INTERN> 73.99050 103.61872 0.00000 47.56602 36.06932 DYNA EXTERN> -174.25803 -1166.31743 0.00000 -148.95632 0.00000 DYNA PRESS> 0.00000 -261.54865 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 -980.83416 240.97379 -1221.80795 291.84965 DYNA PROP> 21.50645 -978.47328 248.22234 2.36088 808.45123 DYNA INTERN> 73.58940 119.57872 0.00000 38.57616 41.97627 DYNA EXTERN> -176.85602 -1168.07967 0.00000 -150.59279 0.00000 DYNA PRESS> 0.00000 -538.96749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.83416 240.97379 -1221.80795 291.84965 DYNA PROP> 21.50645 -979.29514 248.22234 1.53902 808.45123 DYNA INTERN> 73.58940 119.57872 0.00000 38.57616 41.97627 DYNA EXTERN> -176.85602 -1168.07967 0.00000 -150.59279 0.00000 DYNA PRESS> 0.00000 -538.96749 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 -980.50467 242.54145 -1223.04611 293.74827 DYNA PROP> 21.11770 -978.36755 249.67026 2.13712 6.40559 DYNA INTERN> 74.77905 119.22436 0.00000 45.60291 32.99007 DYNA EXTERN> -169.32371 -1182.29246 0.00000 -144.02634 0.00000 DYNA PRESS> 0.00000 -4.27039 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 -981.31333 249.48497 -1230.79831 302.15776 DYNA PROP> 20.36738 -978.34320 256.04796 2.97013 39.05582 DYNA INTERN> 59.00420 112.22002 0.00000 47.57648 40.60609 DYNA EXTERN> -162.33465 -1180.35051 0.00000 -147.51993 0.00000 DYNA PRESS> 0.00000 -26.03721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.31333 249.48497 -1230.79831 302.15776 DYNA PROP> 20.36738 -976.72771 256.04796 4.58563 39.05582 DYNA INTERN> 59.00420 112.22002 0.00000 47.57648 40.60609 DYNA EXTERN> -162.33465 -1180.35051 0.00000 -147.51993 0.00000 DYNA PRESS> 0.00000 -26.03721 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 -979.80398 229.63960 -1209.44358 278.12251 DYNA PROP> 22.54900 -978.49405 237.82304 1.30992 -163.17494 DYNA INTERN> 82.44736 135.08408 0.00000 40.75188 38.50194 DYNA EXTERN> -175.65852 -1182.60013 0.00000 -147.97019 0.00000 DYNA PRESS> 0.00000 108.78329 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 -980.22896 240.28456 -1220.51352 291.01490 DYNA PROP> 22.87196 -978.39222 248.05765 1.83674 198.37387 DYNA INTERN> 93.44777 107.39500 0.00000 41.75778 38.98738 DYNA EXTERN> -171.97335 -1184.43423 0.00000 -145.69388 0.00000 DYNA PRESS> 0.00000 -132.24925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.22896 240.28456 -1220.51352 291.01490 DYNA PROP> 22.87196 -976.45719 248.05765 3.77177 198.37387 DYNA INTERN> 93.44777 107.39500 0.00000 41.75778 38.98738 DYNA EXTERN> -171.97335 -1184.43423 0.00000 -145.69388 0.00000 DYNA PRESS> 0.00000 -132.24925 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 -980.92219 235.84098 -1216.76317 285.63316 DYNA PROP> 20.44973 -978.29440 242.62118 2.62778 78.51425 DYNA INTERN> 73.47867 115.45693 0.00000 45.57194 39.36649 DYNA EXTERN> -163.81661 -1178.69051 0.00000 -148.13008 0.00000 DYNA PRESS> 0.00000 -52.34283 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 -980.18593 251.61957 -1231.80550 304.74303 DYNA PROP> 21.43439 -978.40969 259.03039 1.77624 940.60093 DYNA INTERN> 85.98281 113.41582 0.00000 41.17199 27.54883 DYNA EXTERN> -172.67623 -1177.69030 0.00000 -149.55843 0.00000 DYNA PRESS> 0.00000 -627.06728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.48648 245.22642 -1229.71290 297.00012 AVER PROP> 20.99096 -982.15434 252.22495 2.33214 243.59707 AVER INTERN> 77.99701 114.89635 0.00000 42.83584 36.35014 AVER EXTERN> -171.73161 -1182.13766 0.00000 -147.92296 0.00000 AVER PRESS> 0.00000 -162.39805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 858.00000 7.44835 9.46023 9.87028 11.45754 FLUC PROP> 0.75136 7.48102 9.24903 0.48712 300.11083 FLUC INTERN> 6.56342 6.90994 0.00000 4.05621 3.98374 FLUC EXTERN> 7.52176 8.26225 0.00000 1.60233 0.00000 FLUC PRESS> 0.00000 200.07389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80522222E-02 1.80522222E-02 E AT STEP 0 : -991.18948 -991.18948 CORR. COEFFICIENT : 0.69659327 0.69659327 VELOCITIES HAVE BEEN SCALED - 0.99207 OLD TEMPERATURE - 304.7430 NEW TEMPERATURE - 299.9300 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.5884530 VELOCITY : 3.41283607E-15 -5.42099203E-15 1.68394256E-02 ANGULAR MOMENTUM : 111.36550 338.73458 1.53959381E-10 KINETIC ENERGY : 0.49867472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.89962 246.90588 -1231.80550 299.03415 DYNA PROP> 21.43439 -982.43109 254.31586 2.46854 940.12260 DYNA INTERN> 85.98281 113.41582 0.00000 41.17199 27.54883 DYNA EXTERN> -172.67623 -1177.69030 0.00000 -149.55843 0.00000 DYNA PRESS> 0.00000 -626.74840 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 -985.31930 248.50273 -1233.82203 300.96814 DYNA PROP> 20.92867 -983.17902 255.47653 2.14029 244.69978 DYNA INTERN> 74.18973 113.76157 0.00000 38.77166 42.30247 DYNA EXTERN> -171.39790 -1180.53251 0.00000 -150.91705 0.00000 DYNA PRESS> 0.00000 -163.13319 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 -986.11075 247.51404 -1233.62480 299.77072 DYNA PROP> 19.93702 -983.02938 253.78058 3.08137 -313.36440 DYNA INTERN> 71.01522 102.49734 0.00000 47.78232 31.50401 DYNA EXTERN> -158.24833 -1177.97970 0.00000 -150.19567 0.00000 DYNA PRESS> 0.00000 208.90960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.11075 247.51404 -1233.62480 299.77072 DYNA PROP> 19.93702 -983.45500 253.78058 2.65575 -313.36440 DYNA INTERN> 71.01522 102.49734 0.00000 47.78232 31.50401 DYNA EXTERN> -158.24833 -1177.97970 0.00000 -150.19567 0.00000 DYNA PRESS> 0.00000 208.90960 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 -985.02269 239.95580 -1224.97849 290.61673 DYNA PROP> 21.59056 -983.16793 247.44350 1.85476 -153.56674 DYNA INTERN> 80.56157 121.25002 0.00000 38.79671 38.12330 DYNA EXTERN> -167.35170 -1185.75749 0.00000 -150.60089 0.00000 DYNA PRESS> 0.00000 102.37783 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 -985.51951 240.56359 -1226.08310 291.35284 DYNA PROP> 20.65064 -983.01582 247.51354 2.50369 399.63025 DYNA INTERN> 74.38924 113.90767 0.00000 47.43782 40.44929 DYNA EXTERN> -164.21449 -1187.38479 0.00000 -150.66784 0.00000 DYNA PRESS> 0.00000 -266.42017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.51951 240.56359 -1226.08310 291.35284 DYNA PROP> 20.65064 -982.08111 247.51354 3.43840 399.63025 DYNA INTERN> 74.38924 113.90767 0.00000 47.43782 40.44929 DYNA EXTERN> -164.21449 -1187.38479 0.00000 -150.66784 0.00000 DYNA PRESS> 0.00000 -266.42017 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 -985.69454 255.66959 -1241.36413 309.64811 DYNA PROP> 20.88691 -983.06797 262.52643 2.62657 723.75280 DYNA INTERN> 76.27221 103.12051 0.00000 40.35606 31.99688 DYNA EXTERN> -167.21031 -1174.80195 0.00000 -151.09752 0.00000 DYNA PRESS> 0.00000 -482.50187 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 -985.60543 242.27706 -1227.88249 293.42806 DYNA PROP> 21.28371 -983.17781 249.49023 2.42762 156.24931 DYNA INTERN> 77.42075 117.54323 0.00000 46.15602 42.83019 DYNA EXTERN> -179.01033 -1179.20415 0.00000 -153.61821 0.00000 DYNA PRESS> 0.00000 -104.16621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.60543 242.27706 -1227.88249 293.42806 DYNA PROP> 21.28371 -981.87218 249.49023 3.73326 156.24931 DYNA INTERN> 77.42075 117.54323 0.00000 46.15602 42.83019 DYNA EXTERN> -179.01033 -1179.20415 0.00000 -153.61821 0.00000 DYNA PRESS> 0.00000 -104.16621 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 -985.33390 243.84741 -1229.18131 295.32996 DYNA PROP> 21.85800 -983.21718 251.53335 2.11672 447.82487 DYNA INTERN> 83.99474 110.25531 0.00000 41.13360 37.90759 DYNA EXTERN> -178.83891 -1169.82847 0.00000 -153.80516 0.00000 DYNA PRESS> 0.00000 -298.54991 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 -985.57473 254.34350 -1239.91823 308.04205 DYNA PROP> 22.02929 -983.19205 261.55936 2.38268 488.59789 DYNA INTERN> 91.88205 94.76457 0.00000 39.41533 32.13378 DYNA EXTERN> -169.00460 -1172.68084 0.00000 -156.42850 0.00000 DYNA PRESS> 0.00000 -325.73193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.57473 254.34350 -1239.91823 308.04205 DYNA PROP> 22.02929 -982.97362 261.55936 2.60112 488.59789 DYNA INTERN> 91.88205 94.76457 0.00000 39.41533 32.13378 DYNA EXTERN> -169.00460 -1172.68084 0.00000 -156.42850 0.00000 DYNA PRESS> 0.00000 -325.73193 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 -985.97409 236.95329 -1222.92738 286.98031 DYNA PROP> 20.89955 -983.08285 243.89952 2.89124 444.60972 DYNA INTERN> 90.14973 108.32675 0.00000 51.54783 42.97392 DYNA EXTERN> -185.79082 -1174.78700 0.00000 -155.34778 0.00000 DYNA PRESS> 0.00000 -296.40648 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 -985.50979 250.62333 -1236.13312 303.53645 DYNA PROP> 21.40802 -983.01275 258.13023 2.49704 -291.43629 DYNA INTERN> 78.13254 105.15957 0.00000 39.42537 36.08559 DYNA EXTERN> -158.86003 -1187.09952 0.00000 -148.97665 0.00000 DYNA PRESS> 0.00000 194.29086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.51216 246.30900 -1231.82115 298.31125 AVER PROP> 21.14853 -983.13066 253.45394 2.38150 265.39349 AVER INTERN> 78.02066 113.92513 0.00000 41.86166 37.77947 AVER EXTERN> -171.45477 -1179.75613 0.00000 -152.19717 0.00000 AVER PRESS> 0.00000 -176.92899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 860.00000 0.40693 9.20381 9.46234 11.14698 FLUC PROP> 0.68822 0.07176 8.97634 0.43713 273.32948 FLUC INTERN> 6.12806 6.86790 0.00000 4.86384 4.44013 FLUC EXTERN> 7.35346 6.76042 0.00000 2.00546 0.00000 FLUC PRESS> 0.00000 182.21965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42111544E-05 -1.42111544E-05 E AT STEP 0 : -983.12354 -983.12354 CORR. COEFFICIENT : -5.71700666E-02 -5.71700666E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.50979 250.62333 -1236.13312 303.53645 DYNA PROP> 21.40802 -983.57259 258.13023 1.93720 -291.43629 DYNA INTERN> 78.13254 105.15957 0.00000 39.42537 36.08559 DYNA EXTERN> -158.86003 -1187.09952 0.00000 -148.97665 0.00000 DYNA PRESS> 0.00000 194.29086 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 -985.57730 247.40143 -1232.97873 299.63433 DYNA PROP> 21.57899 -982.99750 254.81056 2.57980 486.13287 DYNA INTERN> 81.41827 121.45531 0.00000 39.98260 35.08937 DYNA EXTERN> -171.33891 -1190.33724 0.00000 -149.24813 0.00000 DYNA PRESS> 0.00000 -324.08858 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 -985.02101 237.67324 -1222.69425 287.85226 DYNA PROP> 21.75404 -982.83912 245.31315 2.18189 -83.63314 DYNA INTERN> 78.21646 122.97055 0.00000 39.54820 45.01586 DYNA EXTERN> -169.19864 -1190.42820 0.00000 -148.81848 0.00000 DYNA PRESS> 0.00000 55.75543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.02101 237.67324 -1222.69425 287.85226 DYNA PROP> 21.75404 -980.39631 245.31315 4.62470 -83.63314 DYNA INTERN> 78.21646 122.97055 0.00000 39.54820 45.01586 DYNA EXTERN> -169.19864 -1190.42820 0.00000 -148.81848 0.00000 DYNA PRESS> 0.00000 55.75543 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 -985.31371 243.27228 -1228.58599 294.63340 DYNA PROP> 22.17033 -982.87914 250.81986 2.43457 612.82250 DYNA INTERN> 89.13373 106.86205 0.00000 38.79328 43.62492 DYNA EXTERN> -175.30047 -1180.15099 0.00000 -151.54851 0.00000 DYNA PRESS> 0.00000 -408.54833 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 -985.46631 246.52432 -1231.99063 298.57203 DYNA PROP> 22.29065 -982.90948 254.15286 2.55683 84.97855 DYNA INTERN> 85.69375 109.88122 0.00000 35.66413 38.22733 DYNA EXTERN> -167.50449 -1183.66540 0.00000 -150.28717 0.00000 DYNA PRESS> 0.00000 -56.65236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.46631 246.52432 -1231.99063 298.57203 DYNA PROP> 22.29065 -981.81384 254.15286 3.65248 84.97855 DYNA INTERN> 85.69375 109.88122 0.00000 35.66413 38.22733 DYNA EXTERN> -167.50449 -1183.66540 0.00000 -150.28717 0.00000 DYNA PRESS> 0.00000 -56.65236 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 -984.87815 237.89465 -1222.77279 288.12041 DYNA PROP> 22.38172 -982.92586 246.02711 1.95228 128.89813 DYNA INTERN> 93.25772 113.07718 0.00000 43.58105 31.03616 DYNA EXTERN> -176.88788 -1176.04781 0.00000 -150.78921 0.00000 DYNA PRESS> 0.00000 -85.93209 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 -985.26797 234.46483 -1219.73280 283.96647 DYNA PROP> 21.16708 -982.84321 242.08347 2.42476 276.86352 DYNA INTERN> 78.81288 119.50703 0.00000 48.09463 32.36467 DYNA EXTERN> -170.07034 -1179.70658 0.00000 -148.73508 0.00000 DYNA PRESS> 0.00000 -184.57568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.26797 234.46483 -1219.73280 283.96647 DYNA PROP> 21.16708 -981.37429 242.08347 3.89369 276.86352 DYNA INTERN> 78.81288 119.50703 0.00000 48.09463 32.36467 DYNA EXTERN> -170.07034 -1179.70658 0.00000 -148.73508 0.00000 DYNA PRESS> 0.00000 -184.57568 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 -985.14316 236.98469 -1222.12785 287.01834 DYNA PROP> 22.32000 -982.88143 244.83782 2.26173 58.61117 DYNA INTERN> 82.45082 110.38290 0.00000 47.97650 42.28975 DYNA EXTERN> -175.24256 -1184.12977 0.00000 -145.85550 0.00000 DYNA PRESS> 0.00000 -39.07412 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 -985.74671 240.41405 -1226.16077 291.17173 DYNA PROP> 21.66560 -982.76031 247.75908 2.98640 93.66239 DYNA INTERN> 80.34247 121.22589 0.00000 42.53695 37.81075 DYNA EXTERN> -171.81173 -1192.26243 0.00000 -144.00267 0.00000 DYNA PRESS> 0.00000 -62.44159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.74671 240.41405 -1226.16077 291.17173 DYNA PROP> 21.66560 -977.01862 247.75908 8.72809 93.66239 DYNA INTERN> 80.34247 121.22589 0.00000 42.53695 37.81075 DYNA EXTERN> -171.81173 -1192.26243 0.00000 -144.00267 0.00000 DYNA PRESS> 0.00000 -62.44159 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 -985.11217 252.63337 -1237.74553 305.97086 DYNA PROP> 21.90147 -983.02146 260.79704 2.09071 494.98434 DYNA INTERN> 84.26572 113.77897 0.00000 40.48186 32.88497 DYNA EXTERN> -190.03840 -1172.97390 0.00000 -146.14475 0.00000 DYNA PRESS> 0.00000 -329.98956 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 -985.18229 246.77165 -1231.95394 298.87159 DYNA PROP> 22.40225 -983.04788 254.68892 2.13441 48.30180 DYNA INTERN> 84.74476 107.12490 0.00000 47.67305 35.20240 DYNA EXTERN> -175.75383 -1184.45060 0.00000 -146.49461 0.00000 DYNA PRESS> 0.00000 -32.20120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.43071 246.24562 -1231.67633 298.23450 AVER PROP> 21.83636 -982.91932 253.78137 2.51139 246.90135 AVER INTERN> 81.96510 114.19046 0.00000 41.68742 36.12158 AVER EXTERN> -174.16408 -1183.16967 0.00000 -148.30714 0.00000 AVER PRESS> 0.00000 -164.60090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 862.00000 0.40591 8.74255 9.01318 10.58833 FLUC PROP> 0.67637 0.07220 8.48753 0.43730 215.54344 FLUC INTERN> 6.10575 6.45876 0.00000 4.65288 4.47595 FLUC EXTERN> 6.57294 5.97490 0.00000 2.24754 0.00000 FLUC PRESS> 0.00000 143.69563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.14008547E-05 -2.14008547E-05 E AT STEP 0 : -982.90861 -982.90861 CORR. COEFFICIENT : -8.55615846E-02 -8.55615846E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.18229 246.77165 -1231.95394 298.87159 DYNA PROP> 22.40225 -983.95602 254.68892 1.22627 48.30180 DYNA INTERN> 84.74476 107.12490 0.00000 47.67305 35.20240 DYNA EXTERN> -175.75383 -1184.45060 0.00000 -146.49461 0.00000 DYNA PRESS> 0.00000 -32.20120 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 -984.79498 241.51577 -1226.31074 292.50605 DYNA PROP> 22.91722 -983.07139 249.92301 1.72359 351.39599 DYNA INTERN> 84.64158 119.60508 0.00000 39.70146 40.73073 DYNA EXTERN> -174.40781 -1186.95599 0.00000 -149.62580 0.00000 DYNA PRESS> 0.00000 -234.26399 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 -985.48078 252.54238 -1238.02317 305.86067 DYNA PROP> 21.97351 -983.03378 260.06506 2.44700 434.29082 DYNA INTERN> 81.29420 112.73013 0.00000 37.84028 34.81781 DYNA EXTERN> -176.64260 -1174.18608 0.00000 -153.87691 0.00000 DYNA PRESS> 0.00000 -289.52721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.48078 252.54238 -1238.02317 305.86067 DYNA PROP> 21.97351 -982.55368 260.06506 2.92710 434.29082 DYNA INTERN> 81.29420 112.73013 0.00000 37.84028 34.81781 DYNA EXTERN> -176.64260 -1174.18608 0.00000 -153.87691 0.00000 DYNA PRESS> 0.00000 -289.52721 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 -985.48952 243.45001 -1228.93953 294.84866 DYNA PROP> 21.74796 -982.98122 250.65532 2.50830 395.32360 DYNA INTERN> 76.73021 113.12393 0.00000 51.76888 33.37693 DYNA EXTERN> -179.37206 -1171.13906 0.00000 -153.42837 0.00000 DYNA PRESS> 0.00000 -263.54907 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 -985.33958 245.60086 -1230.94043 297.45361 DYNA PROP> 21.31055 -983.06242 252.72965 2.27715 119.92534 DYNA INTERN> 70.43474 105.64574 0.00000 52.74684 40.72724 DYNA EXTERN> -164.85805 -1180.45849 0.00000 -155.17845 0.00000 DYNA PRESS> 0.00000 -79.95023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.33958 245.60086 -1230.94043 297.45361 DYNA PROP> 21.31055 -983.15163 252.72965 2.18794 119.92534 DYNA INTERN> 70.43474 105.64574 0.00000 52.74684 40.72724 DYNA EXTERN> -164.85805 -1180.45849 0.00000 -155.17845 0.00000 DYNA PRESS> 0.00000 -79.95023 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 -985.50613 240.30219 -1225.80833 291.03626 DYNA PROP> 21.42812 -983.11237 247.26820 2.39377 220.83829 DYNA INTERN> 76.99076 108.15337 0.00000 50.61451 43.25695 DYNA EXTERN> -173.38735 -1173.68197 0.00000 -157.75460 0.00000 DYNA PRESS> 0.00000 -147.22553 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 -985.17398 244.15916 -1229.33314 295.70753 DYNA PROP> 20.59792 -983.07152 251.47794 2.10246 -1.85873 DYNA INTERN> 64.70583 117.76285 0.00000 42.58000 46.04446 DYNA EXTERN> -170.71561 -1176.89299 0.00000 -152.81768 0.00000 DYNA PRESS> 0.00000 1.23915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.17398 244.15916 -1229.33314 295.70753 DYNA PROP> 20.59792 -984.50639 251.47794 0.66759 -1.85873 DYNA INTERN> 64.70583 117.76285 0.00000 42.58000 46.04446 DYNA EXTERN> -170.71561 -1176.89299 0.00000 -152.81768 0.00000 DYNA PRESS> 0.00000 1.23915 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 -985.61674 249.68070 -1235.29744 302.39481 DYNA PROP> 21.37761 -982.98718 256.72000 2.62956 305.84587 DYNA INTERN> 78.82203 116.15355 0.00000 40.56933 35.43241 DYNA EXTERN> -176.23552 -1181.58685 0.00000 -148.45238 0.00000 DYNA PRESS> 0.00000 -203.89725 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 -985.86168 243.09368 -1228.95536 294.41710 DYNA PROP> 20.93121 -983.12044 249.99148 2.74124 429.02821 DYNA INTERN> 73.40362 113.51806 0.00000 42.35690 37.52946 DYNA EXTERN> -168.95849 -1175.57320 0.00000 -151.23171 0.00000 DYNA PRESS> 0.00000 -286.01880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.86168 243.09368 -1228.95536 294.41710 DYNA PROP> 20.93121 -984.18314 249.99148 1.67854 429.02821 DYNA INTERN> 73.40362 113.51806 0.00000 42.35690 37.52946 DYNA EXTERN> -168.95849 -1175.57320 0.00000 -151.23171 0.00000 DYNA PRESS> 0.00000 -286.01880 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 -984.94462 243.46451 -1228.40913 294.86622 DYNA PROP> 21.72835 -983.00336 250.95060 1.94125 -178.99352 DYNA INTERN> 72.31093 111.33610 0.00000 46.61458 39.89623 DYNA EXTERN> -164.85435 -1187.80147 0.00000 -145.91115 0.00000 DYNA PRESS> 0.00000 119.32901 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 -985.15673 255.70437 -1240.86110 309.69023 DYNA PROP> 22.16322 -983.03237 263.12939 2.12435 41.07230 DYNA INTERN> 86.10471 93.48397 0.00000 42.29250 40.30191 DYNA EXTERN> -173.84232 -1181.79541 0.00000 -147.40647 0.00000 DYNA PRESS> 0.00000 -27.38154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.44867 247.06791 -1232.51658 299.23039 AVER PROP> 21.46479 -983.02209 254.34415 2.42658 242.86782 AVER INTERN> 78.72115 111.77408 0.00000 43.80211 36.07367 AVER EXTERN> -174.84379 -1176.54466 0.00000 -151.49914 0.00000 AVER PRESS> 0.00000 -161.91188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 864.00000 0.39794 8.25321 8.49197 9.99568 FLUC PROP> 0.68426 0.07031 8.04174 0.43292 222.58429 FLUC INTERN> 5.95074 7.68221 0.00000 5.03499 4.25700 FLUC EXTERN> 6.87058 7.70780 0.00000 3.33211 0.00000 FLUC PRESS> 0.00000 148.38953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.72787198E-06 -7.72787198E-06 E AT STEP 0 : -983.01822 -983.01822 CORR. COEFFICIENT : -3.17274750E-02 -3.17274750E-02 VELOCITIES HAVE BEEN SCALED - 0.98862 OLD TEMPERATURE - 309.6902 NEW TEMPERATURE - 302.6796 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6671127 VELOCITY : -8.46488650E-15 -2.75463769E-14 -9.18607202E-04 ANGULAR MOMENTUM : -223.76213 125.00224 1.27536159E-09 KINETIC ENERGY : 1.48396104E-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> 432000 864.00000 -991.18821 249.67288 -1240.86110 302.38534 DYNA PROP> 22.16322 -988.71466 257.09673 2.47355 40.45342 DYNA INTERN> 86.10471 93.48397 0.00000 42.29250 40.30191 DYNA EXTERN> -173.84232 -1181.79541 0.00000 -147.40647 0.00000 DYNA PRESS> 0.00000 -26.96894 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 -991.56505 245.61870 -1237.18376 297.47522 DYNA PROP> 21.10104 -989.16185 252.67753 2.40320 680.13403 DYNA INTERN> 78.81828 116.31439 0.00000 36.62209 34.48250 DYNA EXTERN> -186.59127 -1167.76204 0.00000 -149.06771 0.00000 DYNA PRESS> 0.00000 -453.42269 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 -991.32452 241.08519 -1232.40971 291.98456 DYNA PROP> 21.42805 -989.11942 248.18839 2.20511 416.57276 DYNA INTERN> 75.46969 115.35636 0.00000 40.29076 40.16099 DYNA EXTERN> -183.53541 -1168.30881 0.00000 -151.84328 0.00000 DYNA PRESS> 0.00000 -277.71518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32452 241.08519 -1232.40971 291.98456 DYNA PROP> 21.42805 -988.30898 248.18839 3.01554 416.57276 DYNA INTERN> 75.46969 115.35636 0.00000 40.29076 40.16099 DYNA EXTERN> -183.53541 -1168.30881 0.00000 -151.84328 0.00000 DYNA PRESS> 0.00000 -277.71518 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 -991.58753 243.11267 -1234.70020 294.44010 DYNA PROP> 20.93147 -989.12126 250.03002 2.46627 -205.30112 DYNA INTERN> 76.39601 115.63923 0.00000 43.10941 38.08597 DYNA EXTERN> -179.81945 -1178.70539 0.00000 -149.40596 0.00000 DYNA PRESS> 0.00000 136.86742 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 -991.37495 247.91187 -1239.28682 300.25253 DYNA PROP> 21.56267 -989.09330 255.07642 2.28166 -164.70043 DYNA INTERN> 75.43195 110.17260 0.00000 46.21898 33.89899 DYNA EXTERN> -170.37710 -1186.66070 0.00000 -147.97154 0.00000 DYNA PRESS> 0.00000 109.80029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.37495 247.91187 -1239.28682 300.25253 DYNA PROP> 21.56267 -989.98912 255.07642 1.38583 -164.70043 DYNA INTERN> 75.43195 110.17260 0.00000 46.21898 33.89899 DYNA EXTERN> -170.37710 -1186.66070 0.00000 -147.97154 0.00000 DYNA PRESS> 0.00000 109.80029 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 -991.88237 243.06253 -1234.94490 294.37937 DYNA PROP> 20.13534 -989.11988 249.66211 2.76250 366.30688 DYNA INTERN> 69.26565 110.71582 0.00000 53.81944 31.31585 DYNA EXTERN> -169.07385 -1182.07058 0.00000 -148.91721 0.00000 DYNA PRESS> 0.00000 -244.20459 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 -991.84183 263.14900 -1254.99083 318.70661 DYNA PROP> 20.47403 -989.19543 269.70271 2.64640 448.51221 DYNA INTERN> 72.03654 103.56267 0.00000 48.76528 35.24558 DYNA EXTERN> -188.05273 -1174.29478 0.00000 -152.25338 0.00000 DYNA PRESS> 0.00000 -299.00814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.84183 263.14900 -1254.99083 318.70661 DYNA PROP> 20.47403 -988.11520 269.70271 3.72664 448.51221 DYNA INTERN> 72.03654 103.56267 0.00000 48.76528 35.24558 DYNA EXTERN> -188.05273 -1174.29478 0.00000 -152.25338 0.00000 DYNA PRESS> 0.00000 -299.00814 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 -991.46110 247.74651 -1239.20761 300.05226 DYNA PROP> 20.72096 -989.21330 254.83545 2.24780 275.05646 DYNA INTERN> 71.97721 110.57992 0.00000 43.95162 39.82894 DYNA EXTERN> -171.34881 -1183.52493 0.00000 -150.67155 0.00000 DYNA PRESS> 0.00000 -183.37098 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 -991.34406 236.95479 -1228.29884 286.98212 DYNA PROP> 21.54304 -989.27592 243.96623 2.06813 409.02694 DYNA INTERN> 89.81629 113.52655 0.00000 42.09482 38.81230 DYNA EXTERN> -182.43874 -1178.16451 0.00000 -151.94555 0.00000 DYNA PRESS> 0.00000 -272.68462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.34406 236.95479 -1228.29884 286.98212 DYNA PROP> 21.54304 -988.11990 243.96623 3.22416 409.02694 DYNA INTERN> 89.81629 113.52655 0.00000 42.09482 38.81230 DYNA EXTERN> -182.43874 -1178.16451 0.00000 -151.94555 0.00000 DYNA PRESS> 0.00000 -272.68462 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 -991.81229 249.36062 -1241.17291 302.00716 DYNA PROP> 20.31762 -989.17337 256.09817 2.63892 -476.96504 DYNA INTERN> 71.92346 118.18502 0.00000 43.03995 31.57282 DYNA EXTERN> -175.63129 -1179.53972 0.00000 -150.72315 0.00000 DYNA PRESS> 0.00000 317.97669 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 -991.93237 248.37776 -1240.31014 300.81679 DYNA PROP> 20.29805 -989.07493 255.13165 2.85744 -328.94254 DYNA INTERN> 70.14377 106.80109 0.00000 53.95667 43.28187 DYNA EXTERN> -171.32552 -1195.06292 0.00000 -148.10510 0.00000 DYNA PRESS> 0.00000 219.29503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.50921 244.03195 -1235.54116 295.55346 AVER PROP> 21.04825 -989.17456 251.03679 2.33466 264.92580 AVER INTERN> 77.72991 110.52535 0.00000 46.59841 36.75916 AVER EXTERN> -178.42664 -1178.51743 0.00000 -150.20991 0.00000 AVER PRESS> 0.00000 -176.61720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 866.00000 0.35886 8.60564 8.81899 10.42252 FLUC PROP> 0.62401 0.06838 8.41181 0.39040 279.57730 FLUC INTERN> 6.39476 7.31814 0.00000 5.27763 4.29251 FLUC EXTERN> 6.44548 7.38679 0.00000 1.18645 0.00000 FLUC PRESS> 0.00000 186.38487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.71561434E-05 -4.71561434E-05 E AT STEP 0 : -989.15095 -989.15095 CORR. COEFFICIENT : -0.19907708 -0.19907708 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.93237 248.37776 -1240.31014 300.81679 DYNA PROP> 20.29805 -990.36373 255.13165 1.56864 -328.94254 DYNA INTERN> 70.14377 106.80109 0.00000 53.95667 43.28187 DYNA EXTERN> -171.32552 -1195.06292 0.00000 -148.10510 0.00000 DYNA PRESS> 0.00000 219.29503 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 -991.88683 248.70575 -1240.59258 301.21402 DYNA PROP> 20.72148 -989.13393 255.42020 2.75290 565.86426 DYNA INTERN> 76.04959 103.73900 0.00000 50.45553 40.39047 DYNA EXTERN> -172.71437 -1189.53420 0.00000 -148.97861 0.00000 DYNA PRESS> 0.00000 -377.24284 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 -991.31467 240.93014 -1232.24481 291.79678 DYNA PROP> 21.13645 -989.11506 247.92818 2.19961 650.64943 DYNA INTERN> 82.18427 116.57490 0.00000 49.73884 38.43286 DYNA EXTERN> -179.36579 -1191.19566 0.00000 -148.61423 0.00000 DYNA PRESS> 0.00000 -433.76629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.31467 240.93014 -1232.24481 291.79678 DYNA PROP> 21.13645 -990.21035 247.92818 1.10432 650.64943 DYNA INTERN> 82.18427 116.57490 0.00000 49.73884 38.43286 DYNA EXTERN> -179.36579 -1191.19566 0.00000 -148.61423 0.00000 DYNA PRESS> 0.00000 -433.76629 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 -991.40201 237.24871 -1228.65071 287.33810 DYNA PROP> 20.89450 -989.09525 244.35015 2.30676 489.19888 DYNA INTERN> 78.28967 123.66814 0.00000 44.08192 41.16307 DYNA EXTERN> -185.15676 -1181.03708 0.00000 -149.65969 0.00000 DYNA PRESS> 0.00000 -326.13259 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 -991.28984 242.52488 -1233.81472 293.72821 DYNA PROP> 21.17637 -989.18265 249.44647 2.10719 9.20606 DYNA INTERN> 83.74121 99.79128 0.00000 45.09990 43.85039 DYNA EXTERN> -162.53879 -1195.42291 0.00000 -148.33580 0.00000 DYNA PRESS> 0.00000 -6.13738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.28984 242.52488 -1233.81472 293.72821 DYNA PROP> 21.17637 -992.03449 249.44647 -0.74465 9.20606 DYNA INTERN> 83.74121 99.79128 0.00000 45.09990 43.85039 DYNA EXTERN> -162.53879 -1195.42291 0.00000 -148.33580 0.00000 DYNA PRESS> 0.00000 -6.13738 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 -991.40964 248.62695 -1240.03659 301.11858 DYNA PROP> 20.97498 -989.10943 255.47961 2.30022 267.13202 DYNA INTERN> 82.03472 101.99653 0.00000 46.42567 33.68885 DYNA EXTERN> -174.77537 -1176.25471 0.00000 -153.15227 0.00000 DYNA PRESS> 0.00000 -178.08801 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 -990.91116 242.25957 -1233.17073 293.40689 DYNA PROP> 22.16611 -989.21538 249.53076 1.69578 953.11636 DYNA INTERN> 95.08102 104.37922 0.00000 43.16801 30.72968 DYNA EXTERN> -186.98479 -1164.59387 0.00000 -154.95000 0.00000 DYNA PRESS> 0.00000 -635.41091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.91116 242.25957 -1233.17073 293.40689 DYNA PROP> 22.16611 -989.59032 249.53076 1.32084 953.11636 DYNA INTERN> 95.08102 104.37922 0.00000 43.16801 30.72968 DYNA EXTERN> -186.98479 -1164.59387 0.00000 -154.95000 0.00000 DYNA PRESS> 0.00000 -635.41091 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 -992.01292 254.77629 -1246.78922 308.56622 DYNA PROP> 20.33858 -989.07223 261.16124 2.94070 621.21012 DYNA INTERN> 81.26059 107.06062 0.00000 41.55985 39.80331 DYNA EXTERN> -175.30215 -1186.72994 0.00000 -154.44151 0.00000 DYNA PRESS> 0.00000 -414.14008 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 -991.89739 249.14971 -1241.04710 301.75171 DYNA PROP> 19.74059 -989.08596 255.41061 2.81143 216.94844 DYNA INTERN> 70.20724 104.39556 0.00000 51.29423 33.95382 DYNA EXTERN> -175.48926 -1172.51843 0.00000 -152.89026 0.00000 DYNA PRESS> 0.00000 -144.63230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.89739 249.14971 -1241.04710 301.75171 DYNA PROP> 19.74059 -990.73525 255.41061 1.16214 216.94844 DYNA INTERN> 70.20724 104.39556 0.00000 51.29423 33.95382 DYNA EXTERN> -175.48926 -1172.51843 0.00000 -152.89026 0.00000 DYNA PRESS> 0.00000 -144.63230 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 -991.65199 239.77596 -1231.42795 290.39892 DYNA PROP> 20.09017 -989.01273 246.30713 2.63926 224.10423 DYNA INTERN> 70.25284 119.09218 0.00000 42.99086 34.42388 DYNA EXTERN> -178.56985 -1166.52119 0.00000 -153.09667 0.00000 DYNA PRESS> 0.00000 -149.40282 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 -991.37318 247.60601 -1238.97919 299.88210 DYNA PROP> 21.49771 -989.08349 254.59020 2.28969 443.34302 DYNA INTERN> 77.70050 104.81517 0.00000 41.89998 31.12390 DYNA EXTERN> -172.05177 -1172.38166 0.00000 -150.08530 0.00000 DYNA PRESS> 0.00000 -295.56201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.42381 243.83318 -1235.25698 295.31272 AVER PROP> 20.90860 -989.11391 250.76563 2.30990 256.68886 AVER INTERN> 78.73639 110.73315 0.00000 46.40673 35.65867 AVER EXTERN> -176.17369 -1179.28357 0.00000 -151.33465 0.00000 AVER PRESS> 0.00000 -171.12591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 868.00000 0.39200 8.14689 8.38886 9.86691 FLUC PROP> 0.61787 0.06121 7.91045 0.42465 288.03276 FLUC INTERN> 5.92537 7.16031 0.00000 4.66532 4.46901 FLUC EXTERN> 7.64604 8.40278 0.00000 2.30396 0.00000 FLUC PRESS> 0.00000 192.02184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.34000035E-05 7.34000035E-05 E AT STEP 0 : -989.15064 -989.15064 CORR. COEFFICIENT : 0.34614648 0.34614648 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.37318 247.60601 -1238.97919 299.88210 DYNA PROP> 21.49771 -991.70123 254.59020 -0.32805 443.34302 DYNA INTERN> 77.70050 104.81517 0.00000 41.89998 31.12390 DYNA EXTERN> -172.05177 -1172.38166 0.00000 -150.08530 0.00000 DYNA PRESS> 0.00000 -295.56201 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 -991.29956 244.47484 -1235.77440 296.08986 DYNA PROP> 20.89853 -989.06856 251.44733 2.23100 158.42608 DYNA INTERN> 84.37646 112.28430 0.00000 42.44541 29.97709 DYNA EXTERN> -176.70633 -1178.07444 0.00000 -150.07688 0.00000 DYNA PRESS> 0.00000 -105.61739 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 -991.79750 244.02670 -1235.82420 295.54711 DYNA PROP> 20.11235 -988.93163 250.63573 2.86587 329.12589 DYNA INTERN> 76.71219 125.48672 0.00000 45.16718 35.27331 DYNA EXTERN> -184.01576 -1184.26445 0.00000 -150.18339 0.00000 DYNA PRESS> 0.00000 -219.41726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.79750 244.02670 -1235.82420 295.54711 DYNA PROP> 20.11235 -988.97141 250.63573 2.82609 329.12589 DYNA INTERN> 76.71219 125.48672 0.00000 45.16718 35.27331 DYNA EXTERN> -184.01576 -1184.26445 0.00000 -150.18339 0.00000 DYNA PRESS> 0.00000 -219.41726 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 -991.12173 241.85814 -1232.97987 292.92071 DYNA PROP> 21.23605 -988.91970 248.93813 2.20203 394.89379 DYNA INTERN> 79.32670 104.05187 0.00000 42.64856 30.62886 DYNA EXTERN> -175.02156 -1168.86906 0.00000 -145.74525 0.00000 DYNA PRESS> 0.00000 -263.26252 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 -991.47884 260.65420 -1252.13304 315.68510 DYNA PROP> 20.73255 -988.95315 267.46444 2.52568 626.89554 DYNA INTERN> 73.60840 105.75216 0.00000 48.97716 30.30292 DYNA EXTERN> -178.53281 -1184.53696 0.00000 -147.70391 0.00000 DYNA PRESS> 0.00000 -417.93036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.47884 260.65420 -1252.13304 315.68510 DYNA PROP> 20.73255 -988.93739 267.46444 2.54145 626.89554 DYNA INTERN> 73.60840 105.75216 0.00000 48.97716 30.30292 DYNA EXTERN> -178.53281 -1184.53696 0.00000 -147.70391 0.00000 DYNA PRESS> 0.00000 -417.93036 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 -991.59083 234.89945 -1226.49029 284.49286 DYNA PROP> 20.51400 -988.99555 241.93181 2.59528 248.90907 DYNA INTERN> 72.88436 108.42957 0.00000 46.14797 33.89117 DYNA EXTERN> -173.08554 -1169.16084 0.00000 -145.59699 0.00000 DYNA PRESS> 0.00000 -165.93938 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 -991.75392 247.70438 -1239.45830 300.00124 DYNA PROP> 20.16861 -989.04037 254.37991 2.71354 439.95755 DYNA INTERN> 75.74621 110.68942 0.00000 45.48677 37.74643 DYNA EXTERN> -175.89880 -1190.66570 0.00000 -142.56263 0.00000 DYNA PRESS> 0.00000 -293.30503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.75392 247.70438 -1239.45830 300.00124 DYNA PROP> 20.16861 -991.64620 254.37991 0.10772 439.95755 DYNA INTERN> 75.74621 110.68942 0.00000 45.48677 37.74643 DYNA EXTERN> -175.89880 -1190.66570 0.00000 -142.56263 0.00000 DYNA PRESS> 0.00000 -293.30503 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 -991.67519 249.65752 -1241.33271 302.36673 DYNA PROP> 20.81643 -988.99234 256.28427 2.68285 173.31031 DYNA INTERN> 79.45082 99.97709 0.00000 44.82017 34.89510 DYNA EXTERN> -172.18144 -1179.31692 0.00000 -148.97753 0.00000 DYNA PRESS> 0.00000 -115.54021 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 -990.91694 215.01585 -1205.93278 260.41130 DYNA PROP> 21.34057 -988.92555 222.47407 1.99139 656.46071 DYNA INTERN> 82.06676 134.11618 0.00000 40.96727 37.60906 DYNA EXTERN> -182.37142 -1168.00135 0.00000 -150.31929 0.00000 DYNA PRESS> 0.00000 -437.64048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.91694 215.01585 -1205.93278 260.41130 DYNA PROP> 21.34057 -990.11585 222.47407 0.80109 656.46071 DYNA INTERN> 82.06676 134.11618 0.00000 40.96727 37.60906 DYNA EXTERN> -182.37142 -1168.00135 0.00000 -150.31929 0.00000 DYNA PRESS> 0.00000 -437.64048 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 -990.97269 238.35920 -1229.33190 288.68305 DYNA PROP> 21.67195 -988.89962 245.54370 2.07307 -90.50691 DYNA INTERN> 77.94787 117.57998 0.00000 32.44345 30.91125 DYNA EXTERN> -161.63575 -1176.72938 0.00000 -149.84931 0.00000 DYNA PRESS> 0.00000 60.33794 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 -990.79215 223.91292 -1214.70507 271.18678 DYNA PROP> 21.85705 -989.00566 231.60591 1.78649 632.32301 DYNA INTERN> 89.28152 128.47205 0.00000 42.23104 31.40498 DYNA EXTERN> -178.59880 -1174.74537 0.00000 -152.75050 0.00000 DYNA PRESS> 0.00000 -421.54867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.30309 243.01438 -1234.31747 294.32105 AVER PROP> 21.16375 -988.95993 250.04288 2.34316 237.93325 AVER INTERN> 79.13336 110.64885 0.00000 42.72732 34.51871 AVER EXTERN> -176.18040 -1177.40320 0.00000 -147.76210 0.00000 AVER PRESS> 0.00000 -158.62216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 870.00000 0.37927 8.36372 8.59881 10.12952 FLUC PROP> 0.65803 0.07319 8.14589 0.40995 241.45891 FLUC INTERN> 5.84304 6.99652 0.00000 4.10412 4.19928 FLUC EXTERN> 7.69589 7.18315 0.00000 2.64208 0.00000 FLUC PRESS> 0.00000 160.97261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00036163E-05 9.00036163E-05 E AT STEP 0 : -989.00497 -989.00497 CORR. COEFFICIENT : 0.35497914 0.35497914 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.79215 223.91292 -1214.70507 271.18678 DYNA PROP> 21.85705 -988.60647 231.60591 2.18568 632.32301 DYNA INTERN> 89.28152 128.47205 0.00000 42.23104 31.40498 DYNA EXTERN> -178.59880 -1174.74537 0.00000 -152.75050 0.00000 DYNA PRESS> 0.00000 -421.54867 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 -991.23828 242.42825 -1233.66653 293.61117 DYNA PROP> 20.44257 -988.93857 249.48395 2.29971 -344.04870 DYNA INTERN> 70.45355 125.61224 0.00000 37.91168 30.04699 DYNA EXTERN> -173.62682 -1169.49986 0.00000 -154.56431 0.00000 DYNA PRESS> 0.00000 229.36580 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 -991.35913 246.63296 -1237.99209 298.70361 DYNA PROP> 19.71878 -988.92730 253.51083 2.43183 336.01551 DYNA INTERN> 67.47360 113.63759 0.00000 39.42995 43.19160 DYNA EXTERN> -189.60547 -1157.72184 0.00000 -154.39752 0.00000 DYNA PRESS> 0.00000 -224.01034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03538 OLD TEMPERATURE - 298.7036 NEW TEMPERATURE - 320.2126 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.4011094 VELOCITY : -3.41579064E-14 3.39104933E-14 1.52179227E-02 ANGULAR MOMENTUM : -401.40673 -292.89862 -2.04284703E-10 KINETIC ENERGY : 0.40726169 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -974.49990 263.49218 -1237.99209 319.12226 DYNA PROP> 19.71878 -972.20884 270.37637 2.29106 338.52108 DYNA INTERN> 67.47360 113.63759 0.00000 39.42995 43.19160 DYNA EXTERN> -189.60547 -1157.72184 0.00000 -154.39752 0.00000 DYNA PRESS> 0.00000 -225.68072 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 -973.56258 231.92121 -1205.48380 280.88583 DYNA PROP> 22.30090 -971.80024 239.77487 1.76234 776.76203 DYNA INTERN> 86.95397 119.49145 0.00000 49.36652 38.45814 DYNA EXTERN> -176.13715 -1174.09478 0.00000 -149.52196 0.00000 DYNA PRESS> 0.00000 -517.84135 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 -974.55308 241.24410 -1215.79718 292.17702 DYNA PROP> 20.79192 -971.74794 248.23363 2.80515 458.88416 DYNA INTERN> 83.08371 113.75026 0.00000 40.44189 34.62286 DYNA EXTERN> -174.39388 -1162.39997 0.00000 -150.90205 0.00000 DYNA PRESS> 0.00000 -305.92277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99112 OLD TEMPERATURE - 292.1770 NEW TEMPERATURE - 287.0130 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.4422652 VELOCITY : 8.55024055E-15 -6.09220816E-16 -9.63366165E-03 ANGULAR MOMENTUM : -61.077252 -112.56172 1.57275953E-10 KINETIC ENERGY : 0.16320956 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.01188 236.78531 -1215.79718 286.77687 DYNA PROP> 20.79192 -976.68241 243.77417 2.32946 458.41612 DYNA INTERN> 83.08371 113.75026 0.00000 40.44189 34.62286 DYNA EXTERN> -174.39388 -1162.39997 0.00000 -150.90205 0.00000 DYNA PRESS> 0.00000 -305.61075 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 -978.67122 249.11987 -1227.79110 301.71558 DYNA PROP> 21.78676 -976.36615 256.63830 2.30507 -25.02337 DYNA INTERN> 74.30640 115.17800 0.00000 43.63993 34.22028 DYNA EXTERN> -172.65893 -1175.32110 0.00000 -147.15568 0.00000 DYNA PRESS> 0.00000 16.68224 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 -979.10079 250.99816 -1230.09895 303.99042 DYNA PROP> 21.17941 -976.34861 257.96497 2.75218 331.33458 DYNA INTERN> 75.38077 122.69243 0.00000 46.64466 27.60750 DYNA EXTERN> -173.29141 -1183.16460 0.00000 -145.96830 0.00000 DYNA PRESS> 0.00000 -220.88972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.10079 250.99816 -1230.09895 303.99042 DYNA PROP> 21.17941 -977.80819 257.96497 1.29260 331.33458 DYNA INTERN> 75.38077 122.69243 0.00000 46.64466 27.60750 DYNA EXTERN> -173.29141 -1183.16460 0.00000 -145.96830 0.00000 DYNA PRESS> 0.00000 -220.88972 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 -978.03090 244.16328 -1222.19417 295.71252 DYNA PROP> 22.80767 -976.31874 252.08164 1.71216 16.35598 DYNA INTERN> 87.63663 112.46601 0.00000 42.37443 30.50575 DYNA EXTERN> -180.82229 -1168.79312 0.00000 -145.56158 0.00000 DYNA PRESS> 0.00000 -10.90399 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 -978.22557 247.21655 -1225.44211 299.41041 DYNA PROP> 22.29789 -976.24751 254.91116 1.97806 440.40367 DYNA INTERN> 89.21205 110.69400 0.00000 37.26983 37.23009 DYNA EXTERN> -180.68622 -1174.63393 0.00000 -144.52795 0.00000 DYNA PRESS> 0.00000 -293.60245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.22557 247.21655 -1225.44211 299.41041 DYNA PROP> 22.29789 -977.83464 254.91116 0.39093 440.40367 DYNA INTERN> 89.21205 110.69400 0.00000 37.26983 37.23009 DYNA EXTERN> -180.68622 -1174.63393 0.00000 -144.52795 0.00000 DYNA PRESS> 0.00000 -293.60245 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 -978.21603 238.41509 -1216.63112 288.75073 DYNA PROP> 21.97674 -976.20799 246.08376 2.00804 779.11757 DYNA INTERN> 87.14127 118.20091 0.00000 41.88081 37.84135 DYNA EXTERN> -178.23331 -1179.46097 0.00000 -144.00117 0.00000 DYNA PRESS> 0.00000 -519.41172 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 -978.05414 236.24223 -1214.29637 286.11912 DYNA PROP> 22.18806 -976.34707 244.05587 1.70707 540.53925 DYNA INTERN> 89.56455 125.22219 0.00000 37.53830 37.35248 DYNA EXTERN> -186.97551 -1169.26899 0.00000 -147.72938 0.00000 DYNA PRESS> 0.00000 -360.35950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -980.30569 246.15779 -1226.46348 298.12812 AVER PROP> 21.45361 -977.89085 253.40485 2.41483 250.42080 AVER INTERN> 80.14589 113.28561 0.00000 44.14624 34.95274 AVER EXTERN> -174.76623 -1175.68175 0.00000 -148.54597 0.00000 AVER PRESS> 0.00000 -166.94720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 872.00000 5.78133 9.29734 9.05322 11.26026 FLUC PROP> 0.71738 5.79730 9.10761 0.44967 314.89509 FLUC INTERN> 6.72198 7.76185 0.00000 3.92021 4.05553 FLUC EXTERN> 7.40992 9.00678 0.00000 3.89650 0.00000 FLUC PRESS> 0.00000 209.93006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00883497E-02 1.00883497E-02 E AT STEP 0 : -982.94007 -982.94007 CORR. COEFFICIENT : 0.50234671 0.50234671 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -978.05414 236.24223 -1214.29637 286.11912 DYNA PROP> 22.18806 -977.95791 244.05587 0.09624 540.53925 DYNA INTERN> 89.56455 125.22219 0.00000 37.53830 37.35248 DYNA EXTERN> -186.97551 -1169.26899 0.00000 -147.72938 0.00000 DYNA PRESS> 0.00000 -360.35950 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 -978.41622 257.40701 -1235.82323 311.75235 DYNA PROP> 21.40442 -976.22117 264.64530 2.19504 180.49381 DYNA INTERN> 78.81997 109.01768 0.00000 41.72826 26.58352 DYNA EXTERN> -166.27854 -1179.09719 0.00000 -146.59694 0.00000 DYNA PRESS> 0.00000 -120.32920 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 -979.25779 255.53707 -1234.79486 309.48762 DYNA PROP> 20.34392 -976.37354 262.13718 2.88424 380.11422 DYNA INTERN> 77.36720 99.56685 0.00000 51.14037 35.26307 DYNA EXTERN> -171.44239 -1175.60445 0.00000 -151.08552 0.00000 DYNA PRESS> 0.00000 -253.40948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98688 OLD TEMPERATURE - 309.4876 NEW TEMPERATURE - 301.4220 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8557430 VELOCITY : -3.26882164E-14 7.65585388E-15 -1.56463993E-02 ANGULAR MOMENTUM : 16.403675 -96.081616 -4.94340067E-10 KINETIC ENERGY : 0.43051831 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.37384 248.42101 -1234.79486 300.86917 DYNA PROP> 20.34392 -984.17609 255.01960 2.19775 379.33501 DYNA INTERN> 77.36720 99.56685 0.00000 51.14037 35.26307 DYNA EXTERN> -171.44239 -1175.60445 0.00000 -151.08552 0.00000 DYNA PRESS> 0.00000 -252.89001 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 -986.24072 243.71742 -1229.95815 295.17253 DYNA PROP> 21.07399 -983.67094 250.44157 2.56979 239.84353 DYNA INTERN> 80.35403 108.99801 0.00000 42.00112 37.83978 DYNA EXTERN> -170.06630 -1174.44607 0.00000 -154.63872 0.00000 DYNA PRESS> 0.00000 -159.89569 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 -985.73017 233.19458 -1218.92475 282.42804 DYNA PROP> 21.84552 -983.59035 240.35376 2.13982 540.06341 DYNA INTERN> 84.09592 107.68528 0.00000 43.97173 39.99479 DYNA EXTERN> -176.49784 -1162.71926 0.00000 -155.45538 0.00000 DYNA PRESS> 0.00000 -360.04227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.73017 233.19458 -1218.92475 282.42804 DYNA PROP> 21.84552 -981.46821 240.35376 4.26197 540.06341 DYNA INTERN> 84.09592 107.68528 0.00000 43.97173 39.99479 DYNA EXTERN> -176.49784 -1162.71926 0.00000 -155.45538 0.00000 DYNA PRESS> 0.00000 -360.04227 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 -985.97407 242.52663 -1228.50070 293.73033 DYNA PROP> 21.23164 -983.48302 249.34442 2.49104 111.19869 DYNA INTERN> 80.69702 111.64513 0.00000 30.37602 28.62241 DYNA EXTERN> -147.93947 -1181.61855 0.00000 -150.28325 0.00000 DYNA PRESS> 0.00000 -74.13246 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 -986.24518 249.06995 -1235.31513 301.65511 DYNA PROP> 20.77798 -983.61769 255.68024 2.62749 242.26401 DYNA INTERN> 72.51384 104.08359 0.00000 46.73340 31.08377 DYNA EXTERN> -167.14718 -1167.35026 0.00000 -155.23229 0.00000 DYNA PRESS> 0.00000 -161.50934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.24518 249.06995 -1235.31513 301.65511 DYNA PROP> 20.77798 -986.75379 255.68024 -0.50861 242.26401 DYNA INTERN> 72.51384 104.08359 0.00000 46.73340 31.08377 DYNA EXTERN> -167.14718 -1167.35026 0.00000 -155.23229 0.00000 DYNA PRESS> 0.00000 -161.50934 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 -986.12244 247.32434 -1233.44678 299.54096 DYNA PROP> 20.36617 -983.58690 253.87223 2.53554 -199.49990 DYNA INTERN> 75.46579 117.42674 0.00000 45.97822 31.21963 DYNA EXTERN> -172.44337 -1179.46534 0.00000 -151.62846 0.00000 DYNA PRESS> 0.00000 132.99993 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 -985.77600 245.70790 -1231.48390 297.58325 DYNA PROP> 20.13650 -983.54160 252.50111 2.23440 67.43674 DYNA INTERN> 66.19996 120.98648 0.00000 39.71827 33.18121 DYNA EXTERN> -163.78832 -1177.28074 0.00000 -150.50077 0.00000 DYNA PRESS> 0.00000 -44.95783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.77600 245.70790 -1231.48390 297.58325 DYNA PROP> 20.13650 -983.26144 252.50111 2.51456 67.43674 DYNA INTERN> 66.19996 120.98648 0.00000 39.71827 33.18121 DYNA EXTERN> -163.78832 -1177.28074 0.00000 -150.50077 0.00000 DYNA PRESS> 0.00000 -44.95783 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 -986.42440 251.51233 -1237.93673 304.61315 DYNA PROP> 19.37097 -983.56927 257.80002 2.85513 170.63206 DYNA INTERN> 70.81690 110.79781 0.00000 38.10917 33.02467 DYNA EXTERN> -163.23235 -1174.72563 0.00000 -152.72730 0.00000 DYNA PRESS> 0.00000 -113.75471 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 -985.20404 248.47986 -1233.68390 300.94044 DYNA PROP> 21.78561 -983.58272 255.90955 1.62132 215.03400 DYNA INTERN> 77.39210 104.19586 0.00000 47.44658 35.83455 DYNA EXTERN> -167.15924 -1179.92523 0.00000 -151.46852 0.00000 DYNA PRESS> 0.00000 -143.35600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.44377 245.66638 -1230.11015 297.53297 AVER PROP> 20.96096 -982.13428 252.59009 2.30949 255.14991 AVER INTERN> 77.87556 112.18217 0.00000 42.79346 34.17254 AVER EXTERN> -169.19577 -1176.08146 0.00000 -151.85665 0.00000 AVER PRESS> 0.00000 -170.09994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 874.00000 2.93619 8.75029 8.60495 10.59770 FLUC PROP> 0.68326 2.94335 8.55231 0.44162 240.78057 FLUC INTERN> 6.09547 7.01483 0.00000 4.99991 4.09643 FLUC EXTERN> 6.36265 6.35221 0.00000 2.91042 0.00000 FLUC PRESS> 0.00000 160.52038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.00685747E-03 -7.00685747E-03 E AT STEP 0 : -978.62735 -978.62735 CORR. COEFFICIENT : -0.68721189 -0.68721189 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.20404 248.47986 -1233.68390 300.94044 DYNA PROP> 21.78561 -980.90906 255.90955 4.29498 215.03400 DYNA INTERN> 77.39210 104.19586 0.00000 47.44658 35.83455 DYNA EXTERN> -167.15924 -1179.92523 0.00000 -151.46852 0.00000 DYNA PRESS> 0.00000 -143.35600 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 -986.64456 244.24776 -1230.89232 295.81483 DYNA PROP> 19.49539 -983.35915 250.22548 3.28541 495.94281 DYNA INTERN> 78.47035 104.76877 0.00000 42.59658 26.87678 DYNA EXTERN> -169.81411 -1164.35995 0.00000 -149.43075 0.00000 DYNA PRESS> 0.00000 -330.62854 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 -985.69252 242.54676 -1228.23929 293.75471 DYNA PROP> 21.60591 -983.54054 249.53328 2.15198 245.62685 DYNA INTERN> 82.18955 112.82265 0.00000 41.92689 27.35744 DYNA EXTERN> -168.08040 -1175.60128 0.00000 -148.85414 0.00000 DYNA PRESS> 0.00000 -163.75123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.69252 242.54676 -1228.23929 293.75471 DYNA PROP> 21.60591 -984.29560 249.53328 1.39692 245.62685 DYNA INTERN> 82.18955 112.82265 0.00000 41.92689 27.35744 DYNA EXTERN> -168.08040 -1175.60128 0.00000 -148.85414 0.00000 DYNA PRESS> 0.00000 -163.75123 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 -986.00417 245.63439 -1231.63856 297.49422 DYNA PROP> 20.72501 -983.62892 252.36924 2.37525 -30.86583 DYNA INTERN> 74.57463 106.39706 0.00000 42.34119 36.41048 DYNA EXTERN> -166.72588 -1176.16469 0.00000 -148.47135 0.00000 DYNA PRESS> 0.00000 20.57722 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 -986.14930 248.62692 -1234.77622 301.11855 DYNA PROP> 20.82468 -983.66075 255.19931 2.48855 163.88481 DYNA INTERN> 78.57900 104.99328 0.00000 47.11508 36.57799 DYNA EXTERN> -178.47162 -1175.21284 0.00000 -148.35710 0.00000 DYNA PRESS> 0.00000 -109.25654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.14930 248.62692 -1234.77622 301.11855 DYNA PROP> 20.82468 -983.68150 255.19931 2.46780 163.88481 DYNA INTERN> 78.57900 104.99328 0.00000 47.11508 36.57799 DYNA EXTERN> -178.47162 -1175.21284 0.00000 -148.35710 0.00000 DYNA PRESS> 0.00000 -109.25654 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 -986.03173 237.53449 -1223.56622 287.68422 DYNA PROP> 20.52947 -983.63235 244.03898 2.39938 274.19334 DYNA INTERN> 71.75951 106.82942 0.00000 49.92482 33.46256 DYNA EXTERN> -183.14098 -1153.87653 0.00000 -148.52502 0.00000 DYNA PRESS> 0.00000 -182.79556 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 -985.26438 238.04750 -1223.31188 288.30554 DYNA PROP> 21.28051 -983.57073 245.18444 1.69365 479.82896 DYNA INTERN> 79.67479 106.66950 0.00000 45.57361 43.89665 DYNA EXTERN> -175.50900 -1179.15061 0.00000 -144.46681 0.00000 DYNA PRESS> 0.00000 -319.88597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.26438 238.04750 -1223.31188 288.30554 DYNA PROP> 21.28051 -982.76237 245.18444 2.50201 479.82896 DYNA INTERN> 79.67479 106.66950 0.00000 45.57361 43.89665 DYNA EXTERN> -175.50900 -1179.15061 0.00000 -144.46681 0.00000 DYNA PRESS> 0.00000 -319.88597 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 -986.09216 251.26706 -1237.35922 304.31609 DYNA PROP> 20.32687 -983.45824 257.84017 2.63393 167.60275 DYNA INTERN> 78.73153 103.17681 0.00000 40.98342 36.07769 DYNA EXTERN> -156.06233 -1197.25514 0.00000 -143.01120 0.00000 DYNA PRESS> 0.00000 -111.73517 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 -985.88773 242.21651 -1228.10424 293.35474 DYNA PROP> 20.51165 -983.44595 249.00058 2.44178 443.33503 DYNA INTERN> 64.89953 112.93734 0.00000 50.16473 45.12516 DYNA EXTERN> -182.45591 -1175.17523 0.00000 -143.59986 0.00000 DYNA PRESS> 0.00000 -295.55668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.88773 242.21651 -1228.10424 293.35474 DYNA PROP> 20.51165 -984.62407 249.00058 1.26366 443.33503 DYNA INTERN> 64.89953 112.93734 0.00000 50.16473 45.12516 DYNA EXTERN> -182.45591 -1175.17523 0.00000 -143.59986 0.00000 DYNA PRESS> 0.00000 -295.55668 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 -985.13792 239.16245 -1224.30037 289.65588 DYNA PROP> 21.52848 -983.70355 246.86899 1.43437 -34.07565 DYNA INTERN> 70.31509 122.50950 0.00000 44.91357 37.35264 DYNA EXTERN> -186.81265 -1166.83874 0.00000 -145.73976 0.00000 DYNA PRESS> 0.00000 22.71710 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 -986.05798 253.26716 -1239.32514 306.73847 DYNA PROP> 20.00128 -983.48419 260.03508 2.57379 316.69416 DYNA INTERN> 72.30812 125.07496 0.00000 43.30982 29.56422 DYNA EXTERN> -174.94254 -1191.31862 0.00000 -143.32111 0.00000 DYNA PRESS> 0.00000 -211.12944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.84197 243.30556 -1229.14753 294.67371 AVER PROP> 20.71383 -983.56022 250.15225 2.28175 256.58355 AVER INTERN> 74.85650 111.96711 0.00000 43.70214 35.76456 AVER EXTERN> -171.60479 -1177.06352 0.00000 -146.76954 0.00000 AVER PRESS> 0.00000 -171.05570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 876.00000 0.37836 8.08216 8.31138 9.78851 FLUC PROP> 0.62413 0.08381 7.86831 0.40988 256.03619 FLUC INTERN> 6.05138 7.12670 0.00000 3.66519 4.24611 FLUC EXTERN> 8.11165 8.02631 0.00000 2.83012 0.00000 FLUC PRESS> 0.00000 170.69080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.27213986E-05 5.27213986E-05 E AT STEP 0 : -983.58661 -983.58661 CORR. COEFFICIENT : 0.18159237 0.18159237 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.05798 253.26716 -1239.32514 306.73847 DYNA PROP> 20.00128 -984.95269 260.03508 1.10529 316.69416 DYNA INTERN> 72.30812 125.07496 0.00000 43.30982 29.56422 DYNA EXTERN> -174.94254 -1191.31862 0.00000 -143.32111 0.00000 DYNA PRESS> 0.00000 -211.12944 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 -985.35462 239.73728 -1225.09189 290.35207 DYNA PROP> 21.96673 -983.65032 247.35772 1.70430 28.04295 DYNA INTERN> 79.44103 118.12636 0.00000 45.96757 27.27120 DYNA EXTERN> -172.85342 -1174.76158 0.00000 -148.28305 0.00000 DYNA PRESS> 0.00000 -18.69530 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 -985.42184 226.82378 -1212.24562 274.71220 DYNA PROP> 22.07164 -983.77864 234.50623 1.64320 392.65606 DYNA INTERN> 85.71647 111.25315 0.00000 46.85332 40.34749 DYNA EXTERN> -171.25297 -1178.79775 0.00000 -146.36533 0.00000 DYNA PRESS> 0.00000 -261.77071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.42184 226.82378 -1212.24562 274.71220 DYNA PROP> 22.07164 -982.63105 234.50623 2.79079 392.65606 DYNA INTERN> 85.71647 111.25315 0.00000 46.85332 40.34749 DYNA EXTERN> -171.25297 -1178.79775 0.00000 -146.36533 0.00000 DYNA PRESS> 0.00000 -261.77071 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 -985.52015 236.49963 -1222.01978 286.43087 DYNA PROP> 21.52443 -983.60154 243.89397 1.91861 -232.75781 DYNA INTERN> 80.49787 108.00966 0.00000 38.84707 39.14615 DYNA EXTERN> -166.12767 -1174.33812 0.00000 -148.05473 0.00000 DYNA PRESS> 0.00000 155.17187 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 -985.62175 245.58795 -1231.20970 297.43797 DYNA PROP> 21.85202 -983.64273 252.96798 1.97902 99.38140 DYNA INTERN> 78.91959 110.45309 0.00000 55.18896 39.13581 DYNA EXTERN> -176.20742 -1189.02302 0.00000 -149.67670 0.00000 DYNA PRESS> 0.00000 -66.25426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.62175 245.58795 -1231.20970 297.43797 DYNA PROP> 21.85202 -985.64167 252.96798 -0.01992 99.38140 DYNA INTERN> 78.91959 110.45309 0.00000 55.18896 39.13581 DYNA EXTERN> -176.20742 -1189.02302 0.00000 -149.67670 0.00000 DYNA PRESS> 0.00000 -66.25426 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 -985.93139 251.66624 -1237.59763 304.79955 DYNA PROP> 21.10233 -983.39829 258.75026 2.53310 213.92317 DYNA INTERN> 78.87488 110.49186 0.00000 48.72099 29.39872 DYNA EXTERN> -166.83639 -1190.94677 0.00000 -147.30091 0.00000 DYNA PRESS> 0.00000 -142.61544 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 -985.30265 236.58930 -1221.89195 286.53948 DYNA PROP> 22.45007 -983.50892 244.43584 1.79372 131.91428 DYNA INTERN> 88.09657 103.47294 0.00000 51.70052 34.79104 DYNA EXTERN> -176.12859 -1171.43936 0.00000 -152.38507 0.00000 DYNA PRESS> 0.00000 -87.94285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.30265 236.58930 -1221.89195 286.53948 DYNA PROP> 22.45007 -982.52638 244.43584 2.77627 131.91428 DYNA INTERN> 88.09657 103.47294 0.00000 51.70052 34.79104 DYNA EXTERN> -176.12859 -1171.43936 0.00000 -152.38507 0.00000 DYNA PRESS> 0.00000 -87.94285 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 -986.34387 255.73910 -1242.08297 309.73230 DYNA PROP> 20.65279 -983.48141 262.56726 2.86246 -5.26777 DYNA INTERN> 71.19346 116.89412 0.00000 46.71024 36.93899 DYNA EXTERN> -170.50433 -1190.29699 0.00000 -153.01845 0.00000 DYNA PRESS> 0.00000 3.51185 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 -985.19177 235.34380 -1220.53557 285.03102 DYNA PROP> 22.44423 -983.61865 243.38067 1.57312 218.66025 DYNA INTERN> 82.55031 122.82209 0.00000 48.04522 27.47195 DYNA EXTERN> -179.73864 -1166.35009 0.00000 -155.33641 0.00000 DYNA PRESS> 0.00000 -145.77350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.19177 235.34380 -1220.53557 285.03102 DYNA PROP> 22.44423 -982.89620 243.38067 2.29557 218.66025 DYNA INTERN> 82.55031 122.82209 0.00000 48.04522 27.47195 DYNA EXTERN> -179.73864 -1166.35009 0.00000 -155.33641 0.00000 DYNA PRESS> 0.00000 -145.77350 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 -985.94710 228.21448 -1214.16158 276.39651 DYNA PROP> 21.99051 -983.48831 235.46833 2.45879 251.73365 DYNA INTERN> 74.39031 117.41773 0.00000 47.22264 43.26002 DYNA EXTERN> -179.68601 -1159.09212 0.00000 -157.67415 0.00000 DYNA PRESS> 0.00000 -167.82243 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 -984.32308 221.46869 -1205.79178 268.22651 DYNA PROP> 23.50391 -983.66463 230.16892 0.65845 295.06440 DYNA INTERN> 92.79473 114.11665 0.00000 49.29551 34.22021 DYNA EXTERN> -178.68848 -1162.89580 0.00000 -154.63460 0.00000 DYNA PRESS> 0.00000 -196.70960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.93312 244.12979 -1230.06291 295.67196 AVER PROP> 21.32128 -983.55379 251.27113 2.37932 251.86079 AVER INTERN> 79.51116 111.31410 0.00000 46.91254 32.99127 AVER EXTERN> -174.38256 -1175.42043 0.00000 -150.98899 0.00000 AVER PRESS> 0.00000 -167.90719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 878.00000 0.44713 9.18501 9.43940 11.12421 FLUC PROP> 0.77917 0.10515 8.91645 0.48530 242.09961 FLUC INTERN> 6.41346 7.03239 0.00000 5.57581 3.88646 FLUC EXTERN> 6.84956 9.89216 0.00000 3.92685 0.00000 FLUC PRESS> 0.00000 161.39974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26262514E-04 1.26262514E-04 E AT STEP 0 : -983.61699 -983.61699 CORR. COEFFICIENT : 0.34662408 0.34662408 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.32308 221.46869 -1205.79178 268.22651 DYNA PROP> 23.50391 -982.28290 230.16892 2.04018 295.06440 DYNA INTERN> 92.79473 114.11665 0.00000 49.29551 34.22021 DYNA EXTERN> -178.68848 -1162.89580 0.00000 -154.63460 0.00000 DYNA PRESS> 0.00000 -196.70960 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 -985.95038 247.11866 -1233.06904 299.29185 DYNA PROP> 21.14875 -983.42747 254.22676 2.52291 -69.56903 DYNA INTERN> 68.71087 123.96477 0.00000 38.68079 39.85913 DYNA EXTERN> -175.16397 -1174.45715 0.00000 -154.66347 0.00000 DYNA PRESS> 0.00000 46.37936 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 -985.80923 245.66794 -1231.47717 297.53485 DYNA PROP> 20.86738 -983.40245 252.60712 2.40677 215.11045 DYNA INTERN> 73.17424 114.28965 0.00000 45.90520 35.01809 DYNA EXTERN> -178.37940 -1168.53669 0.00000 -152.94825 0.00000 DYNA PRESS> 0.00000 -143.40697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.80923 245.66794 -1231.47717 297.53485 DYNA PROP> 20.86738 -983.51598 252.60712 2.29325 215.11045 DYNA INTERN> 73.17424 114.28965 0.00000 45.90520 35.01809 DYNA EXTERN> -178.37940 -1168.53669 0.00000 -152.94825 0.00000 DYNA PRESS> 0.00000 -143.40697 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 -986.14492 256.88095 -1243.02587 311.11522 DYNA PROP> 20.43418 -983.34763 263.50128 2.79729 515.80040 DYNA INTERN> 73.54939 105.33688 0.00000 40.45433 32.76120 DYNA EXTERN> -179.41716 -1162.71590 0.00000 -152.99461 0.00000 DYNA PRESS> 0.00000 -343.86693 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 -985.90009 247.30727 -1233.20736 299.52029 DYNA PROP> 20.62542 -983.32750 253.94071 2.57259 -90.81270 DYNA INTERN> 75.88995 96.89317 0.00000 47.04693 41.22321 DYNA EXTERN> -165.19326 -1182.31096 0.00000 -146.75639 0.00000 DYNA PRESS> 0.00000 60.54180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.90009 247.30727 -1233.20736 299.52029 DYNA PROP> 20.62542 -984.10304 253.94071 1.79705 -90.81270 DYNA INTERN> 75.88995 96.89317 0.00000 47.04693 41.22321 DYNA EXTERN> -165.19326 -1182.31096 0.00000 -146.75639 0.00000 DYNA PRESS> 0.00000 60.54180 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 -985.77249 237.67635 -1223.44884 287.85603 DYNA PROP> 20.35312 -983.57370 244.32788 2.19879 349.21858 DYNA INTERN> 74.94107 115.61678 0.00000 57.17746 31.05169 DYNA EXTERN> -171.33475 -1178.61947 0.00000 -152.28162 0.00000 DYNA PRESS> 0.00000 -232.81239 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 -985.18169 241.71885 -1226.90054 292.75201 DYNA PROP> 20.87552 -983.49248 248.73928 1.68922 189.51971 DYNA INTERN> 71.63385 115.81554 0.00000 48.67497 36.76445 DYNA EXTERN> -178.81535 -1171.44868 0.00000 -149.52532 0.00000 DYNA PRESS> 0.00000 -126.34647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.18169 241.71885 -1226.90054 292.75201 DYNA PROP> 20.87552 -982.03369 248.73928 3.14800 189.51971 DYNA INTERN> 71.63385 115.81554 0.00000 48.67497 36.76445 DYNA EXTERN> -178.81535 -1171.44868 0.00000 -149.52532 0.00000 DYNA PRESS> 0.00000 -126.34647 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 -985.39449 242.84636 -1228.24085 294.11756 DYNA PROP> 20.25001 -983.42952 249.53544 1.96497 -90.26707 DYNA INTERN> 63.18674 120.72971 0.00000 49.45838 34.53862 DYNA EXTERN> -162.66153 -1184.10791 0.00000 -149.38486 0.00000 DYNA PRESS> 0.00000 60.17804 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 -985.39829 234.78417 -1220.18246 284.35324 DYNA PROP> 20.88620 -983.48875 241.54456 1.90954 -22.54747 DYNA INTERN> 79.22801 102.55429 0.00000 53.15911 33.51188 DYNA EXTERN> -162.15848 -1175.27517 0.00000 -151.20209 0.00000 DYNA PRESS> 0.00000 15.03164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.39829 234.78417 -1220.18246 284.35324 DYNA PROP> 20.88620 -981.43489 241.54456 3.96340 -22.54747 DYNA INTERN> 79.22801 102.55429 0.00000 53.15911 33.51188 DYNA EXTERN> -162.15848 -1175.27517 0.00000 -151.20209 0.00000 DYNA PRESS> 0.00000 15.03164 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 -985.43301 234.62007 -1220.05309 284.15449 DYNA PROP> 21.39838 -983.57517 241.60445 1.85785 472.85699 DYNA INTERN> 91.96875 113.70275 0.00000 46.29113 32.57615 DYNA EXTERN> -182.44247 -1170.65950 0.00000 -151.48989 0.00000 DYNA PRESS> 0.00000 -315.23800 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 -985.92938 254.19773 -1240.12711 307.86551 DYNA PROP> 19.52415 -983.42728 260.60475 2.50211 502.37085 DYNA INTERN> 75.37567 110.94069 0.00000 49.16925 40.23320 DYNA EXTERN> -190.56640 -1174.69775 0.00000 -150.58178 0.00000 DYNA PRESS> 0.00000 -334.91390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.72344 245.24339 -1230.96683 297.02067 AVER PROP> 20.89883 -983.45354 252.04837 2.26990 252.55853 AVER INTERN> 77.05512 111.75924 0.00000 47.13335 35.51001 AVER EXTERN> -176.62922 -1174.05380 0.00000 -151.74152 0.00000 AVER PRESS> 0.00000 -168.37235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 880.00000 0.36813 8.69591 8.89248 10.53185 FLUC PROP> 0.69779 0.07278 8.49405 0.39979 253.38074 FLUC INTERN> 6.17810 6.69036 0.00000 5.59995 4.60873 FLUC EXTERN> 7.61694 7.38268 0.00000 2.38449 0.00000 FLUC PRESS> 0.00000 168.92049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.35180583E-05 -5.35180583E-05 E AT STEP 0 : -983.42676 -983.42676 CORR. COEFFICIENT : -0.21226400 -0.21226400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.92938 254.19773 -1240.12711 307.86551 DYNA PROP> 19.52415 -983.84762 260.60475 2.08177 502.37085 DYNA INTERN> 75.37567 110.94069 0.00000 49.16925 40.23320 DYNA EXTERN> -190.56640 -1174.69775 0.00000 -150.58178 0.00000 DYNA PRESS> 0.00000 -334.91390 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 -986.03425 261.74778 -1247.78204 317.00957 DYNA PROP> 19.97135 -983.37731 267.97322 2.65694 119.67582 DYNA INTERN> 73.13308 103.17923 0.00000 50.08850 36.09013 DYNA EXTERN> -172.26803 -1191.57381 0.00000 -146.43113 0.00000 DYNA PRESS> 0.00000 -79.78388 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 -985.73500 249.06725 -1234.80225 301.65185 DYNA PROP> 20.36693 -983.45830 255.53616 2.27670 699.06717 DYNA INTERN> 79.01573 103.02407 0.00000 49.49890 37.26242 DYNA EXTERN> -176.30588 -1176.54222 0.00000 -150.75527 0.00000 DYNA PRESS> 0.00000 -466.04478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.73500 249.06725 -1234.80225 301.65185 DYNA PROP> 20.36693 -985.29780 255.53616 0.43720 699.06717 DYNA INTERN> 79.01573 103.02407 0.00000 49.49890 37.26242 DYNA EXTERN> -176.30588 -1176.54222 0.00000 -150.75527 0.00000 DYNA PRESS> 0.00000 -466.04478 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 -986.20989 252.99492 -1239.20481 306.40875 DYNA PROP> 19.98100 -983.32145 258.92565 2.88844 170.73338 DYNA INTERN> 80.51369 108.81565 0.00000 36.45069 33.64734 DYNA EXTERN> -170.88149 -1179.99694 0.00000 -147.75376 0.00000 DYNA PRESS> 0.00000 -113.82225 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 -985.50924 253.98108 -1239.49032 307.60311 DYNA PROP> 20.64562 -983.37441 260.48097 2.13484 687.71052 DYNA INTERN> 71.88066 121.58979 0.00000 39.22245 37.15405 DYNA EXTERN> -177.74504 -1183.44572 0.00000 -148.14651 0.00000 DYNA PRESS> 0.00000 -458.47368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.50924 253.98108 -1239.49032 307.60311 DYNA PROP> 20.64562 -982.72726 260.48097 2.78199 687.71052 DYNA INTERN> 71.88066 121.58979 0.00000 39.22245 37.15405 DYNA EXTERN> -177.74504 -1183.44572 0.00000 -148.14651 0.00000 DYNA PRESS> 0.00000 -458.47368 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 -985.95899 255.13383 -1241.09283 308.99924 DYNA PROP> 19.95572 -983.47211 261.16225 2.48688 258.61993 DYNA INTERN> 73.31965 114.51933 0.00000 43.05588 34.78425 DYNA EXTERN> -172.94357 -1183.82649 0.00000 -150.00188 0.00000 DYNA PRESS> 0.00000 -172.41329 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 -985.23225 243.07388 -1228.30613 294.39312 DYNA PROP> 20.76115 -983.41306 249.78637 1.81919 81.32851 DYNA INTERN> 70.23243 116.37130 0.00000 54.10012 43.45814 DYNA EXTERN> -183.75292 -1178.34099 0.00000 -150.37422 0.00000 DYNA PRESS> 0.00000 -54.21900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440600 881.20000 -985.23225 243.07388 -1228.30613 294.39312 DYNA PROP> 20.76115 -983.35879 249.78637 1.87347 81.32851 DYNA INTERN> 70.23243 116.37130 0.00000 54.10012 43.45814 DYNA EXTERN> -183.75292 -1178.34099 0.00000 -150.37422 0.00000 DYNA PRESS> 0.00000 -54.21900 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 -985.51262 244.70825 -1230.22087 296.37255 DYNA PROP> 20.41552 -983.52696 251.29473 1.98566 118.94137 DYNA INTERN> 67.88961 113.75223 0.00000 45.03365 34.56021 DYNA EXTERN> -175.27135 -1167.36066 0.00000 -148.82454 0.00000 DYNA PRESS> 0.00000 -79.29425 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 -985.74790 238.25569 -1224.00359 288.55768 DYNA PROP> 19.73262 -983.44236 244.73666 2.30555 769.79160 DYNA INTERN> 71.16700 117.55904 0.00000 51.04969 39.18125 DYNA EXTERN> -179.57083 -1170.19713 0.00000 -153.19261 0.00000 DYNA PRESS> 0.00000 -513.19440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.74790 238.25569 -1224.00359 288.55768 DYNA PROP> 19.73262 -982.16659 244.73666 3.58131 769.79160 DYNA INTERN> 71.16700 117.55904 0.00000 51.04969 39.18125 DYNA EXTERN> -179.57083 -1170.19713 0.00000 -153.19261 0.00000 DYNA PRESS> 0.00000 -513.19440 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 -985.99546 262.47182 -1248.46728 317.88647 DYNA PROP> 20.20717 -983.47106 268.74482 2.52440 303.82342 DYNA INTERN> 65.24728 104.36317 0.00000 59.53522 35.19300 DYNA EXTERN> -183.65771 -1178.28465 0.00000 -150.86359 0.00000 DYNA PRESS> 0.00000 -202.54895 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 -986.20367 255.57270 -1241.77637 309.53076 DYNA PROP> 19.89940 -983.47646 261.73919 2.72721 290.67718 DYNA INTERN> 74.78571 104.13779 0.00000 48.26282 32.12016 DYNA EXTERN> -170.98321 -1182.21079 0.00000 -147.88884 0.00000 DYNA PRESS> 0.00000 -193.78479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.60374 245.81055 -1231.41429 297.70757 AVER PROP> 20.43943 -983.42993 252.33160 2.17382 244.74400 AVER INTERN> 74.28121 114.55880 0.00000 47.29957 36.61225 AVER EXTERN> -176.19964 -1178.53279 0.00000 -149.43368 0.00000 AVER PRESS> 0.00000 -163.16266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 882.00000 0.33079 8.29371 8.49283 10.04472 FLUC PROP> 0.59952 0.05862 8.11926 0.35676 240.89055 FLUC INTERN> 5.67635 7.33874 0.00000 5.33628 4.24932 FLUC EXTERN> 7.60979 8.18908 0.00000 1.68314 0.00000 FLUC PRESS> 0.00000 160.59370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.96969116E-05 -6.96969116E-05 E AT STEP 0 : -983.39504 -983.39504 CORR. COEFFICIENT : -0.34319434 -0.34319434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.20367 255.57270 -1241.77637 309.53076 DYNA PROP> 19.89940 -984.31414 261.73919 1.88953 290.67718 DYNA INTERN> 74.78571 104.13779 0.00000 48.26282 32.12016 DYNA EXTERN> -170.98321 -1182.21079 0.00000 -147.88884 0.00000 DYNA PRESS> 0.00000 -193.78479 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 -985.29976 248.99620 -1234.29596 301.56579 DYNA PROP> 21.18876 -983.56045 255.94826 1.73931 360.85682 DYNA INTERN> 80.39703 106.74086 0.00000 47.17168 35.33663 DYNA EXTERN> -163.84681 -1190.31911 0.00000 -149.77624 0.00000 DYNA PRESS> 0.00000 -240.57121 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 -986.32904 239.46141 -1225.79045 290.01796 DYNA PROP> 19.56415 -983.42811 245.35071 2.90093 -37.26399 DYNA INTERN> 63.78960 111.70020 0.00000 46.66961 36.25968 DYNA EXTERN> -162.35050 -1170.92677 0.00000 -150.93227 0.00000 DYNA PRESS> 0.00000 24.84266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441200 882.40000 -986.32904 239.46141 -1225.79045 290.01796 DYNA PROP> 19.56415 -984.85520 245.35071 1.47384 -37.26399 DYNA INTERN> 63.78960 111.70020 0.00000 46.66961 36.25968 DYNA EXTERN> -162.35050 -1170.92677 0.00000 -150.93227 0.00000 DYNA PRESS> 0.00000 24.84266 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 -985.51656 244.09045 -1229.60701 295.62432 DYNA PROP> 21.20491 -983.49250 250.83465 2.02406 91.91513 DYNA INTERN> 79.34224 96.61841 0.00000 45.62926 39.00077 DYNA EXTERN> -160.78559 -1181.07132 0.00000 -148.34078 0.00000 DYNA PRESS> 0.00000 -61.27676 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 -986.10923 246.67959 -1232.78881 298.76009 DYNA PROP> 20.78669 -983.51986 253.10252 2.58936 705.17319 DYNA INTERN> 80.63151 111.64917 0.00000 42.31324 31.51123 DYNA EXTERN> -175.32253 -1175.90197 0.00000 -147.66946 0.00000 DYNA PRESS> 0.00000 -470.11546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.10923 246.67959 -1232.78881 298.76009 DYNA PROP> 20.78669 -984.68285 253.10252 1.42638 705.17319 DYNA INTERN> 80.63151 111.64917 0.00000 42.31324 31.51123 DYNA EXTERN> -175.32253 -1175.90197 0.00000 -147.66946 0.00000 DYNA PRESS> 0.00000 -470.11546 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 -985.51372 244.48507 -1229.99879 296.10225 DYNA PROP> 20.96235 -983.50412 251.25839 2.00960 -56.48305 DYNA INTERN> 76.59320 101.39907 0.00000 44.42834 32.49578 DYNA EXTERN> -167.06999 -1173.75092 0.00000 -144.09426 0.00000 DYNA PRESS> 0.00000 37.65537 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 -985.51940 243.58091 -1229.10031 295.00720 DYNA PROP> 21.08455 -983.43399 250.34723 2.08541 -18.04573 DYNA INTERN> 83.61632 106.76113 0.00000 43.48474 33.05211 DYNA EXTERN> -165.97554 -1186.85554 0.00000 -143.18354 0.00000 DYNA PRESS> 0.00000 12.03049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.51940 243.58091 -1229.10031 295.00720 DYNA PROP> 21.08455 -982.68366 250.34723 2.83574 -18.04573 DYNA INTERN> 83.61632 106.76113 0.00000 43.48474 33.05211 DYNA EXTERN> -165.97554 -1186.85554 0.00000 -143.18354 0.00000 DYNA PRESS> 0.00000 12.03049 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 -985.00664 232.27529 -1217.28193 281.31467 DYNA PROP> 21.66362 -983.44129 239.48033 1.56535 896.31668 DYNA INTERN> 77.03936 121.10334 0.00000 47.11067 42.54561 DYNA EXTERN> -181.72032 -1177.84641 0.00000 -145.51417 0.00000 DYNA PRESS> 0.00000 -597.54446 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 -985.90100 244.37128 -1230.27228 295.96444 DYNA PROP> 20.63579 -983.35142 250.83817 2.54958 123.80458 DYNA INTERN> 74.99906 105.73436 0.00000 42.06479 40.49490 DYNA EXTERN> -169.47901 -1179.46627 0.00000 -144.62011 0.00000 DYNA PRESS> 0.00000 -82.53639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.90100 244.37128 -1230.27228 295.96444 DYNA PROP> 20.63579 -983.78041 250.83817 2.12058 123.80458 DYNA INTERN> 74.99906 105.73436 0.00000 42.06479 40.49490 DYNA EXTERN> -169.47901 -1179.46627 0.00000 -144.62011 0.00000 DYNA PRESS> 0.00000 -82.53639 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 -986.32182 261.21469 -1247.53651 316.36393 DYNA PROP> 20.13795 -983.38875 267.29021 2.93307 78.26582 DYNA INTERN> 71.28690 105.74139 0.00000 46.29192 36.02677 DYNA EXTERN> -184.69282 -1173.22714 0.00000 -148.96353 0.00000 DYNA PRESS> 0.00000 -52.17721 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 -986.51730 257.47614 -1243.99344 311.83607 DYNA PROP> 19.61417 -983.38869 263.46219 3.12861 377.86271 DYNA INTERN> 73.09206 100.35438 0.00000 50.50016 34.69624 DYNA EXTERN> -181.32749 -1170.20913 0.00000 -151.09966 0.00000 DYNA PRESS> 0.00000 -251.90848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.69045 244.35591 -1230.04635 295.94581 AVER PROP> 20.82202 -983.47145 251.01163 2.21899 254.35858 AVER INTERN> 76.76680 110.13399 0.00000 44.96631 34.96144 AVER EXTERN> -171.47386 -1177.86676 0.00000 -147.53427 0.00000 AVER PRESS> 0.00000 -169.57239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 884.00000 0.37201 7.92812 8.15940 9.60195 FLUC PROP> 0.63533 0.06686 7.70347 0.40384 284.86628 FLUC INTERN> 5.47690 7.20847 0.00000 4.52809 4.29859 FLUC EXTERN> 6.49412 5.92367 0.00000 3.20649 0.00000 FLUC PRESS> 0.00000 189.91085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14045008E-04 1.14045008E-04 E AT STEP 0 : -983.52853 -983.52853 CORR. COEFFICIENT : 0.49238078 0.49238078 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.51730 257.47614 -1243.99344 311.83607 DYNA PROP> 19.61417 -983.92673 263.46219 2.59057 377.86271 DYNA INTERN> 73.09206 100.35438 0.00000 50.50016 34.69624 DYNA EXTERN> -181.32749 -1170.20913 0.00000 -151.09966 0.00000 DYNA PRESS> 0.00000 -251.90848 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 -985.42990 247.61129 -1233.04119 299.88850 DYNA PROP> 21.66275 -983.49315 254.58222 1.93675 138.69808 DYNA INTERN> 76.50120 103.20464 0.00000 39.27063 51.96910 DYNA EXTERN> -179.12134 -1174.79527 0.00000 -150.07015 0.00000 DYNA PRESS> 0.00000 -92.46539 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 -985.34411 249.05222 -1234.39633 301.63364 DYNA PROP> 21.52046 -983.51382 256.15942 1.83029 269.49529 DYNA INTERN> 82.09577 115.13323 0.00000 37.58500 33.45314 DYNA EXTERN> -171.03708 -1177.93544 0.00000 -153.69095 0.00000 DYNA PRESS> 0.00000 -179.66353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.34411 249.05222 -1234.39633 301.63364 DYNA PROP> 21.52046 -982.69876 256.15942 2.64535 269.49529 DYNA INTERN> 82.09577 115.13323 0.00000 37.58500 33.45314 DYNA EXTERN> -171.03708 -1177.93544 0.00000 -153.69095 0.00000 DYNA PRESS> 0.00000 -179.66353 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 -986.06885 254.73082 -1240.79967 308.51114 DYNA PROP> 20.38301 -983.41005 261.07672 2.65880 370.56509 DYNA INTERN> 78.78106 111.40230 0.00000 40.76937 34.87356 DYNA EXTERN> -178.72416 -1176.84165 0.00000 -151.06014 0.00000 DYNA PRESS> 0.00000 -247.04339 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 -985.39606 234.74446 -1220.14052 284.30514 DYNA PROP> 21.38140 -983.45099 241.85302 1.94507 -71.10152 DYNA INTERN> 75.16460 121.97393 0.00000 51.50500 47.01072 DYNA EXTERN> -176.97085 -1191.65405 0.00000 -147.16987 0.00000 DYNA PRESS> 0.00000 47.40102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.39606 234.74446 -1220.14052 284.30514 DYNA PROP> 21.38140 -983.66358 241.85302 1.73249 -71.10152 DYNA INTERN> 75.16460 121.97393 0.00000 51.50500 47.01072 DYNA EXTERN> -176.97085 -1191.65405 0.00000 -147.16987 0.00000 DYNA PRESS> 0.00000 47.40102 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 -985.80502 246.33902 -1232.14404 298.34761 DYNA PROP> 20.97630 -983.44270 253.09097 2.36232 66.73375 DYNA INTERN> 79.56289 115.17894 0.00000 40.37088 36.23281 DYNA EXTERN> -172.58808 -1178.71288 0.00000 -152.18860 0.00000 DYNA PRESS> 0.00000 -44.48916 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 -985.49428 244.83648 -1230.33076 296.52785 DYNA PROP> 21.38679 -983.51417 252.02169 1.98011 414.03132 DYNA INTERN> 86.75902 113.07933 0.00000 41.53114 40.12138 DYNA EXTERN> -186.36360 -1173.95288 0.00000 -151.50515 0.00000 DYNA PRESS> 0.00000 -276.02088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.49428 244.83648 -1230.33076 296.52785 DYNA PROP> 21.38679 -982.38556 252.02169 3.10872 414.03132 DYNA INTERN> 86.75902 113.07933 0.00000 41.53114 40.12138 DYNA EXTERN> -186.36360 -1173.95288 0.00000 -151.50515 0.00000 DYNA PRESS> 0.00000 -276.02088 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 -985.72348 250.94984 -1236.67331 303.93189 DYNA PROP> 20.97063 -983.31540 257.82639 2.40807 6.32144 DYNA INTERN> 81.52838 113.20364 0.00000 43.64272 43.15150 DYNA EXTERN> -173.56454 -1195.61882 0.00000 -149.01619 0.00000 DYNA PRESS> 0.00000 -4.21429 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 -985.32522 250.27084 -1235.59606 303.10954 DYNA PROP> 21.48187 -983.24192 257.46042 2.08331 497.15514 DYNA INTERN> 79.73843 120.44122 0.00000 46.97463 35.55748 DYNA EXTERN> -192.37164 -1179.38965 0.00000 -146.54652 0.00000 DYNA PRESS> 0.00000 -331.43676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98506 OLD TEMPERATURE - 303.1095 NEW TEMPERATURE - 294.1179 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9524035 VELOCITY : -7.07103346E-15 2.06544165E-14 -7.56157395E-03 ANGULAR MOMENTUM : 817.86004 371.65617 1.61141586E-09 KINETIC ENERGY : 0.10055119 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73019 240.86587 -1235.59606 291.71894 DYNA PROP> 21.48187 -992.33239 248.05380 2.39780 496.30261 DYNA INTERN> 79.73843 120.44122 0.00000 46.97463 35.55748 DYNA EXTERN> -192.37164 -1179.38965 0.00000 -146.54652 0.00000 DYNA PRESS> 0.00000 -330.86840 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 -995.17083 234.88250 -1230.05333 284.47233 DYNA PROP> 20.22827 -992.72949 241.57663 2.44134 -85.42116 DYNA INTERN> 76.67410 127.17870 0.00000 36.97018 44.61824 DYNA EXTERN> -183.37593 -1187.85656 0.00000 -144.26207 0.00000 DYNA PRESS> 0.00000 56.94744 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 -995.68264 242.04283 -1237.72547 293.14438 DYNA PROP> 19.83773 -992.77232 248.19671 2.91032 27.01715 DYNA INTERN> 80.78046 104.51337 0.00000 51.04904 40.54543 DYNA EXTERN> -180.04922 -1187.51432 0.00000 -147.05022 0.00000 DYNA PRESS> 0.00000 -18.01144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.57159 247.12971 -1234.70130 299.30524 AVER PROP> 20.96852 -985.29951 253.94711 2.27208 249.07774 AVER INTERN> 77.26008 115.29613 0.00000 42.87728 36.84060 AVER EXTERN> -178.57936 -1178.78035 0.00000 -149.61567 0.00000 AVER PRESS> 0.00000 -166.05182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 886.00000 3.76133 8.67353 9.13572 10.50474 FLUC PROP> 0.70663 3.73132 8.44150 0.44602 255.92664 FLUC INTERN> 6.15037 7.62672 0.00000 4.40426 4.08652 FLUC EXTERN> 7.86182 8.51563 0.00000 2.67736 0.00000 FLUC PRESS> 0.00000 170.61776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.84741554E-03 -8.84741554E-03 E AT STEP 0 : -980.87138 -980.87138 CORR. COEFFICIENT : -0.68448309 -0.68448309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.68264 242.04283 -1237.72547 293.14438 DYNA PROP> 19.83773 -993.78035 248.19671 1.90230 27.01715 DYNA INTERN> 80.78046 104.51337 0.00000 51.04904 40.54543 DYNA EXTERN> -180.04922 -1187.51432 0.00000 -147.05022 0.00000 DYNA PRESS> 0.00000 -18.01144 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 -995.35908 245.15534 -1240.51441 296.91402 DYNA PROP> 20.40639 -992.77778 251.57881 2.58129 -242.14661 DYNA INTERN> 76.83492 108.80238 0.00000 47.89084 37.95344 DYNA EXTERN> -184.16454 -1180.94633 0.00000 -146.88512 0.00000 DYNA PRESS> 0.00000 161.43107 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 -995.05637 252.88511 -1247.94149 306.27576 DYNA PROP> 21.04063 -992.94140 259.83209 2.11497 279.37639 DYNA INTERN> 74.38409 112.08473 0.00000 35.69905 36.07862 DYNA EXTERN> -180.60844 -1175.27616 0.00000 -150.30337 0.00000 DYNA PRESS> 0.00000 -186.25093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.05637 252.88511 -1247.94149 306.27576 DYNA PROP> 21.04063 -993.92168 259.83209 1.13469 279.37639 DYNA INTERN> 74.38409 112.08473 0.00000 35.69905 36.07862 DYNA EXTERN> -180.60844 -1175.27616 0.00000 -150.30337 0.00000 DYNA PRESS> 0.00000 -186.25093 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 -995.28325 253.08749 -1248.37074 306.52086 DYNA PROP> 20.96948 -992.96794 259.81321 2.31530 428.35697 DYNA INTERN> 79.12570 99.93959 0.00000 35.45758 43.25377 DYNA EXTERN> -177.31484 -1174.34338 0.00000 -154.48915 0.00000 DYNA PRESS> 0.00000 -285.57131 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 -994.62210 235.41553 -1230.03763 285.11789 DYNA PROP> 22.11713 -992.95978 242.87904 1.66232 584.41270 DYNA INTERN> 83.68512 116.75003 0.00000 49.12070 32.64534 DYNA EXTERN> -189.77300 -1169.28768 0.00000 -153.17814 0.00000 DYNA PRESS> 0.00000 -389.60846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62210 235.41553 -1230.03763 285.11789 DYNA PROP> 22.11713 -994.58602 242.87904 0.03608 584.41270 DYNA INTERN> 83.68512 116.75003 0.00000 49.12070 32.64534 DYNA EXTERN> -189.77300 -1169.28768 0.00000 -153.17814 0.00000 DYNA PRESS> 0.00000 -389.60846 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 -995.13714 234.34282 -1229.47996 283.81870 DYNA PROP> 20.77387 -992.82521 241.15453 2.31193 440.03940 DYNA INTERN> 78.37439 119.28072 0.00000 47.45560 34.03349 DYNA EXTERN> -200.90852 -1151.88748 0.00000 -155.82814 0.00000 DYNA PRESS> 0.00000 -293.35960 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 -995.23406 238.91461 -1234.14867 289.35571 DYNA PROP> 20.99381 -992.80822 245.59740 2.42584 159.11824 DYNA INTERN> 80.02804 102.22270 0.00000 39.30536 42.69780 DYNA EXTERN> -190.72562 -1156.69329 0.00000 -150.98364 0.00000 DYNA PRESS> 0.00000 -106.07883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.23406 238.91461 -1234.14867 289.35571 DYNA PROP> 20.99381 -997.96963 245.59740 -2.73557 159.11824 DYNA INTERN> 80.02804 102.22270 0.00000 39.30536 42.69780 DYNA EXTERN> -190.72562 -1156.69329 0.00000 -150.98364 0.00000 DYNA PRESS> 0.00000 -106.07883 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 -994.52856 242.01491 -1236.54348 293.11058 DYNA PROP> 22.01801 -992.78108 249.67160 1.74748 -502.51803 DYNA INTERN> 78.71564 119.33292 0.00000 35.70327 31.34754 DYNA EXTERN> -173.07035 -1182.48116 0.00000 -146.09135 0.00000 DYNA PRESS> 0.00000 335.01202 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 -995.52843 248.70802 -1244.23645 301.21677 DYNA PROP> 20.51791 -992.86812 255.46924 2.66030 -236.22915 DYNA INTERN> 78.36548 113.13271 0.00000 40.18221 32.78099 DYNA EXTERN> -184.90209 -1172.10585 0.00000 -151.68989 0.00000 DYNA PRESS> 0.00000 157.48610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.52843 248.70802 -1244.23645 301.21677 DYNA PROP> 20.51791 -991.89715 255.46924 3.63127 -236.22915 DYNA INTERN> 78.36548 113.13271 0.00000 40.18221 32.78099 DYNA EXTERN> -184.90209 -1172.10585 0.00000 -151.68989 0.00000 DYNA PRESS> 0.00000 157.48610 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 -995.42528 235.32681 -1230.75209 285.01044 DYNA PROP> 20.84317 -992.93960 242.40606 2.48568 443.93975 DYNA INTERN> 70.83855 123.42747 0.00000 48.29609 37.96235 DYNA EXTERN> -178.85568 -1182.26426 0.00000 -150.15662 0.00000 DYNA PRESS> 0.00000 -295.95983 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 -995.09476 232.36008 -1227.45484 281.41736 DYNA PROP> 21.66030 -992.96342 239.57942 2.13134 227.80151 DYNA INTERN> 79.59818 123.12985 0.00000 44.74119 41.52876 DYNA EXTERN> -188.28159 -1178.76967 0.00000 -149.40157 0.00000 DYNA PRESS> 0.00000 -151.86768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.16280 242.99950 -1238.16230 294.30303 AVER PROP> 20.99862 -992.86100 249.90547 2.30180 255.92587 AVER INTERN> 77.37881 113.05451 0.00000 42.37711 36.50150 AVER EXTERN> -183.26304 -1173.30144 0.00000 -150.90976 0.00000 AVER PRESS> 0.00000 -170.61725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 888.00000 0.36850 8.24559 8.47052 9.98644 FLUC PROP> 0.62171 0.09359 8.01624 0.38758 253.63237 FLUC INTERN> 5.90150 7.05326 0.00000 5.06894 4.29999 FLUC EXTERN> 6.58037 9.28201 0.00000 2.93582 0.00000 FLUC PRESS> 0.00000 169.08824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.84483293E-05 -4.84483293E-05 E AT STEP 0 : -992.83675 -992.83675 CORR. COEFFICIENT : -0.14943272 -0.14943272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09476 232.36008 -1227.45484 281.41736 DYNA PROP> 21.66030 -991.74913 239.57942 3.34563 227.80151 DYNA INTERN> 79.59818 123.12985 0.00000 44.74119 41.52876 DYNA EXTERN> -188.28159 -1178.76967 0.00000 -149.40157 0.00000 DYNA PRESS> 0.00000 -151.86768 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 -995.22441 250.62629 -1245.85070 303.54004 DYNA PROP> 20.22831 -992.79494 257.38151 2.42946 84.54085 DYNA INTERN> 66.08193 115.40527 0.00000 43.76334 41.58294 DYNA EXTERN> -184.74160 -1180.33586 0.00000 -147.60671 0.00000 DYNA PRESS> 0.00000 -56.36057 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 -995.61045 252.30729 -1247.91773 305.57594 DYNA PROP> 19.94596 -992.81771 258.72132 2.79274 396.06844 DYNA INTERN> 71.19926 128.57853 0.00000 38.72218 29.58903 DYNA EXTERN> -187.42685 -1181.94696 0.00000 -146.63293 0.00000 DYNA PRESS> 0.00000 -264.04563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.61045 252.30729 -1247.91773 305.57594 DYNA PROP> 19.94596 -994.12229 258.72132 1.48815 396.06844 DYNA INTERN> 71.19926 128.57853 0.00000 38.72218 29.58903 DYNA EXTERN> -187.42685 -1181.94696 0.00000 -146.63293 0.00000 DYNA PRESS> 0.00000 -264.04563 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 -994.51172 237.71855 -1232.23027 287.90714 DYNA PROP> 21.02680 -992.86690 244.82311 1.64482 -5.29592 DYNA INTERN> 79.73112 106.11766 0.00000 43.61204 43.40908 DYNA EXTERN> -169.79783 -1190.50403 0.00000 -144.79832 0.00000 DYNA PRESS> 0.00000 3.53061 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 -995.13874 264.71726 -1259.85601 320.60598 DYNA PROP> 19.96790 -992.76494 271.05707 2.37380 -370.58123 DYNA INTERN> 64.60826 113.17054 0.00000 40.07091 34.51341 DYNA EXTERN> -180.15435 -1188.37177 0.00000 -143.69300 0.00000 DYNA PRESS> 0.00000 247.05415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444400 888.80000 -995.13874 264.71726 -1259.85601 320.60598 DYNA PROP> 19.96790 -993.82770 271.05707 1.31104 -370.58123 DYNA INTERN> 64.60826 113.17054 0.00000 40.07091 34.51341 DYNA EXTERN> -180.15435 -1188.37177 0.00000 -143.69300 0.00000 DYNA PRESS> 0.00000 247.05415 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 -994.98906 246.71947 -1241.70853 298.80838 DYNA PROP> 20.49712 -992.81245 253.17338 2.17661 124.57993 DYNA INTERN> 72.85356 113.98697 0.00000 41.81561 44.64696 DYNA EXTERN> -192.12759 -1174.66950 0.00000 -148.21455 0.00000 DYNA PRESS> 0.00000 -83.05329 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 -995.34604 258.94232 -1254.28837 313.61180 DYNA PROP> 19.17533 -992.91905 264.95742 2.42699 253.41080 DYNA INTERN> 70.27695 116.57098 0.00000 36.59419 35.58793 DYNA EXTERN> -185.44814 -1179.96506 0.00000 -147.90521 0.00000 DYNA PRESS> 0.00000 -168.94053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.34604 258.94232 -1254.28837 313.61180 DYNA PROP> 19.17533 -994.93209 264.95742 0.41396 253.41080 DYNA INTERN> 70.27695 116.57098 0.00000 36.59419 35.58793 DYNA EXTERN> -185.44814 -1179.96506 0.00000 -147.90521 0.00000 DYNA PRESS> 0.00000 -168.94053 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 -995.17193 254.62551 -1249.79744 308.38360 DYNA PROP> 19.84286 -992.92911 260.93508 2.24282 757.95739 DYNA INTERN> 76.74472 116.04806 0.00000 37.68440 33.19646 DYNA EXTERN> -186.31003 -1176.95991 0.00000 -150.20114 0.00000 DYNA PRESS> 0.00000 -505.30493 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 -994.57668 234.20878 -1228.78546 283.65637 DYNA PROP> 20.31142 -992.90887 241.25800 1.66781 216.57807 DYNA INTERN> 75.85358 125.47597 0.00000 38.35756 43.28137 DYNA EXTERN> -173.76999 -1185.38147 0.00000 -152.60248 0.00000 DYNA PRESS> 0.00000 -144.38538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.57668 234.20878 -1228.78546 283.65637 DYNA PROP> 20.31142 -990.02508 241.25800 4.55159 216.57807 DYNA INTERN> 75.85358 125.47597 0.00000 38.35756 43.28137 DYNA EXTERN> -173.76999 -1185.38147 0.00000 -152.60248 0.00000 DYNA PRESS> 0.00000 -144.38538 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 -995.42931 244.18518 -1239.61449 295.73904 DYNA PROP> 20.34597 -992.94608 250.53598 2.48323 601.81110 DYNA INTERN> 75.79334 116.98177 0.00000 45.26125 33.19896 DYNA EXTERN> -173.29339 -1182.59567 0.00000 -154.96075 0.00000 DYNA PRESS> 0.00000 -401.20740 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 -994.39539 225.75960 -1220.15499 273.42334 DYNA PROP> 21.21674 -992.96952 232.83863 1.42587 447.61697 DYNA INTERN> 73.33965 125.09378 0.00000 48.62492 38.89215 DYNA EXTERN> -172.82169 -1181.23550 0.00000 -152.04829 0.00000 DYNA PRESS> 0.00000 -298.41131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.08026 243.61921 -1238.69947 295.05358 AVER PROP> 20.45884 -992.87747 250.23103 2.20279 259.72788 AVER INTERN> 75.33756 114.93567 0.00000 43.14277 38.68899 AVER EXTERN> -180.09879 -1181.85006 0.00000 -148.85561 0.00000 AVER PRESS> 0.00000 -173.15192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 890.00000 0.35269 8.89299 9.10603 10.77053 FLUC PROP> 0.68172 0.06237 8.69343 0.37804 295.79331 FLUC INTERN> 6.21380 7.12216 0.00000 4.91827 4.43970 FLUC EXTERN> 7.38186 7.02750 0.00000 3.44759 0.00000 FLUC PRESS> 0.00000 197.19554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.74203444E-05 -6.74203444E-05 E AT STEP 0 : -992.84372 -992.84372 CORR. COEFFICIENT : -0.31204219 -0.31204219 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.39539 225.75960 -1220.15499 273.42334 DYNA PROP> 21.21674 -993.99468 232.83863 0.40071 447.61697 DYNA INTERN> 73.33965 125.09378 0.00000 48.62492 38.89215 DYNA EXTERN> -172.82169 -1181.23550 0.00000 -152.04829 0.00000 DYNA PRESS> 0.00000 -298.41131 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 -995.17288 256.85174 -1252.02462 311.07985 DYNA PROP> 19.54603 -992.66185 263.10892 2.51103 -59.49146 DYNA INTERN> 73.85055 115.96437 0.00000 33.54759 40.09754 DYNA EXTERN> -183.60826 -1186.84301 0.00000 -145.03342 0.00000 DYNA PRESS> 0.00000 39.66098 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 -995.31061 246.99605 -1242.30666 299.14336 DYNA PROP> 20.31361 -992.66500 253.29779 2.64561 158.11028 DYNA INTERN> 75.39138 110.32696 0.00000 37.06070 36.68538 DYNA EXTERN> -176.88217 -1181.89121 0.00000 -142.99770 0.00000 DYNA PRESS> 0.00000 -105.40686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.31061 246.99605 -1242.30666 299.14336 DYNA PROP> 20.31361 -992.96988 253.29779 2.34073 158.11028 DYNA INTERN> 75.39138 110.32696 0.00000 37.06070 36.68538 DYNA EXTERN> -176.88217 -1181.89121 0.00000 -142.99770 0.00000 DYNA PRESS> 0.00000 -105.40686 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 -995.08890 248.73137 -1243.82027 301.24505 DYNA PROP> 20.47369 -992.75122 255.25899 2.33767 -53.63490 DYNA INTERN> 73.73637 101.11750 0.00000 36.37067 48.03272 DYNA EXTERN> -180.83865 -1177.71547 0.00000 -144.52340 0.00000 DYNA PRESS> 0.00000 35.75660 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 -995.52469 244.87503 -1240.39972 296.57454 DYNA PROP> 20.46049 -992.89620 251.11654 2.62849 339.85157 DYNA INTERN> 74.05624 112.71631 0.00000 40.74072 38.34592 DYNA EXTERN> -168.25200 -1190.26014 0.00000 -147.74675 0.00000 DYNA PRESS> 0.00000 -226.56771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.52469 244.87503 -1240.39972 296.57454 DYNA PROP> 20.46049 -993.79508 251.11654 1.72961 339.85157 DYNA INTERN> 74.05624 112.71631 0.00000 40.74072 38.34592 DYNA EXTERN> -168.25200 -1190.26014 0.00000 -147.74675 0.00000 DYNA PRESS> 0.00000 -226.56771 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 -995.46952 249.37668 -1244.84620 302.02660 DYNA PROP> 19.72632 -992.94833 255.51105 2.52119 870.55020 DYNA INTERN> 73.30654 106.63504 0.00000 47.60127 41.90331 DYNA EXTERN> -176.04713 -1187.93755 0.00000 -150.30768 0.00000 DYNA PRESS> 0.00000 -580.36680 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 -995.03332 248.27687 -1243.31019 300.69460 DYNA PROP> 20.17163 -992.95271 254.84571 2.08061 594.81907 DYNA INTERN> 82.29788 125.48855 0.00000 36.06984 41.88800 DYNA EXTERN> -183.35449 -1193.73016 0.00000 -151.96982 0.00000 DYNA PRESS> 0.00000 -396.54605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.03332 248.27687 -1243.31019 300.69460 DYNA PROP> 20.17163 -992.07671 254.84571 2.95661 594.81907 DYNA INTERN> 82.29788 125.48855 0.00000 36.06984 41.88800 DYNA EXTERN> -183.35449 -1193.73016 0.00000 -151.96982 0.00000 DYNA PRESS> 0.00000 -396.54605 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 -994.93490 245.70210 -1240.63700 297.57622 DYNA PROP> 21.27791 -993.07915 252.56182 1.85575 447.70474 DYNA INTERN> 86.65201 110.39371 0.00000 41.00351 35.18722 DYNA EXTERN> -180.43485 -1175.04395 0.00000 -158.39465 0.00000 DYNA PRESS> 0.00000 -298.46983 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 -995.37399 241.89526 -1237.26925 292.96566 DYNA PROP> 20.24883 -992.93849 248.42962 2.43551 468.55264 DYNA INTERN> 67.76973 117.14306 0.00000 38.14530 42.02905 DYNA EXTERN> -179.72473 -1162.95923 0.00000 -159.67242 0.00000 DYNA PRESS> 0.00000 -312.36842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.37399 241.89526 -1237.26925 292.96566 DYNA PROP> 20.24883 -993.78498 248.42962 1.58901 468.55264 DYNA INTERN> 67.76973 117.14306 0.00000 38.14530 42.02905 DYNA EXTERN> -179.72473 -1162.95923 0.00000 -159.67242 0.00000 DYNA PRESS> 0.00000 -312.36842 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 -995.80098 261.62978 -1257.43076 316.86665 DYNA PROP> 19.62723 -992.69549 267.62068 3.10549 98.33758 DYNA INTERN> 66.23257 96.66954 0.00000 44.01817 47.13959 DYNA EXTERN> -178.71927 -1176.28557 0.00000 -156.48578 0.00000 DYNA PRESS> 0.00000 -65.55839 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 -994.48117 242.12140 -1236.60258 293.23955 DYNA PROP> 21.56676 -992.78371 249.31826 1.69746 23.76416 DYNA INTERN> 71.18730 107.85782 0.00000 40.00318 41.58551 DYNA EXTERN> -161.99670 -1180.15852 0.00000 -155.08117 0.00000 DYNA PRESS> 0.00000 -15.84277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.05753 244.17486 -1239.23240 295.72655 AVER PROP> 20.53075 -992.85497 250.77996 2.20256 238.23331 AVER INTERN> 75.07764 112.65848 0.00000 41.42541 40.49636 AVER EXTERN> -175.50223 -1182.70906 0.00000 -150.67899 0.00000 AVER PRESS> 0.00000 -158.82220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 892.00000 0.38573 8.67798 8.90804 10.51013 FLUC PROP> 0.62984 0.12894 8.45111 0.40073 250.23578 FLUC INTERN> 6.37590 7.87066 0.00000 4.45930 4.79277 FLUC EXTERN> 7.14764 8.21829 0.00000 5.80179 0.00000 FLUC PRESS> 0.00000 166.82385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88768507E-04 -1.88768507E-04 E AT STEP 0 : -992.76049 -992.76049 CORR. COEFFICIENT : -0.42260878 -0.42260878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.48117 242.12140 -1236.60258 293.23955 DYNA PROP> 21.56676 -991.41830 249.31826 3.06287 23.76416 DYNA INTERN> 71.18730 107.85782 0.00000 40.00318 41.58551 DYNA EXTERN> -161.99670 -1180.15852 0.00000 -155.08117 0.00000 DYNA PRESS> 0.00000 -15.84277 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 -994.46954 227.37944 -1221.84898 275.38517 DYNA PROP> 21.33717 -992.77936 234.65592 1.69018 223.01300 DYNA INTERN> 81.34550 125.34871 0.00000 40.10618 37.62843 DYNA EXTERN> -173.92688 -1181.57508 0.00000 -150.77584 0.00000 DYNA PRESS> 0.00000 -148.67533 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 -994.88429 235.78951 -1230.67380 285.57083 DYNA PROP> 20.97748 -992.86484 242.70127 2.01945 6.91893 DYNA INTERN> 76.66160 115.71286 0.00000 46.44005 42.71118 DYNA EXTERN> -183.92282 -1174.41752 0.00000 -153.85914 0.00000 DYNA PRESS> 0.00000 -4.61262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.88429 235.78951 -1230.67380 285.57083 DYNA PROP> 20.97748 -991.41838 242.70127 3.46591 6.91893 DYNA INTERN> 76.66160 115.71286 0.00000 46.44005 42.71118 DYNA EXTERN> -183.92282 -1174.41752 0.00000 -153.85914 0.00000 DYNA PRESS> 0.00000 -4.61262 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 -995.12435 239.13440 -1234.25875 289.62191 DYNA PROP> 20.55402 -992.89440 245.60022 2.22995 607.97593 DYNA INTERN> 85.31579 117.28019 0.00000 33.14158 40.65759 DYNA EXTERN> -181.91311 -1175.58568 0.00000 -153.15510 0.00000 DYNA PRESS> 0.00000 -405.31729 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 -995.20306 245.32060 -1240.52366 297.11418 DYNA PROP> 20.31665 -992.80356 251.73034 2.39950 -24.02186 DYNA INTERN> 78.01761 106.29218 0.00000 44.50030 41.59459 DYNA EXTERN> -177.31124 -1182.01336 0.00000 -151.60373 0.00000 DYNA PRESS> 0.00000 16.01457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.20306 245.32060 -1240.52366 297.11418 DYNA PROP> 20.31665 -994.78143 251.73034 0.42163 -24.02186 DYNA INTERN> 78.01761 106.29218 0.00000 44.50030 41.59459 DYNA EXTERN> -177.31124 -1182.01336 0.00000 -151.60373 0.00000 DYNA PRESS> 0.00000 16.01457 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 -994.64867 244.62897 -1239.27764 296.27653 DYNA PROP> 21.22330 -992.81814 251.43361 1.83053 321.59560 DYNA INTERN> 83.05178 105.62693 0.00000 46.56235 38.43059 DYNA EXTERN> -172.53236 -1191.02866 0.00000 -149.38827 0.00000 DYNA PRESS> 0.00000 -214.39707 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 -995.12710 251.75743 -1246.88453 304.90999 DYNA PROP> 20.75002 -992.90258 258.45270 2.22452 -193.61386 DYNA INTERN> 73.14530 112.93794 0.00000 47.17987 31.35217 DYNA EXTERN> -172.60502 -1185.85819 0.00000 -153.03660 0.00000 DYNA PRESS> 0.00000 129.07591 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> 446600 893.20000 -995.12710 251.75743 -1246.88453 304.90999 DYNA PROP> 20.75002 -993.58128 258.45270 1.54582 -193.61386 DYNA INTERN> 73.14530 112.93794 0.00000 47.17987 31.35217 DYNA EXTERN> -172.60502 -1185.85819 0.00000 -153.03660 0.00000 DYNA PRESS> 0.00000 129.07591 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 -995.10651 239.64591 -1234.75243 290.24142 DYNA PROP> 20.56842 -992.95597 246.50087 2.15054 173.60582 DYNA INTERN> 72.60627 104.66547 0.00000 54.99232 48.78521 DYNA EXTERN> -171.79077 -1189.28139 0.00000 -154.72953 0.00000 DYNA PRESS> 0.00000 -115.73722 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 -994.62415 233.70767 -1228.33181 283.04945 DYNA PROP> 21.55043 -992.96819 241.18353 1.65595 441.08731 DYNA INTERN> 85.85110 106.25882 0.00000 52.53722 38.58884 DYNA EXTERN> -175.98091 -1181.55824 0.00000 -154.02864 0.00000 DYNA PRESS> 0.00000 -294.05821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62415 233.70767 -1228.33181 283.04945 DYNA PROP> 21.55043 -993.72370 241.18353 0.90045 441.08731 DYNA INTERN> 85.85110 106.25882 0.00000 52.53722 38.58884 DYNA EXTERN> -175.98091 -1181.55824 0.00000 -154.02864 0.00000 DYNA PRESS> 0.00000 -294.05821 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 -995.04155 244.09206 -1239.13361 295.62626 DYNA PROP> 20.78185 -992.77713 250.98913 2.26442 -246.03104 DYNA INTERN> 71.60841 107.83972 0.00000 43.59236 35.16222 DYNA EXTERN> -172.63172 -1173.54536 0.00000 -151.15923 0.00000 DYNA PRESS> 0.00000 164.02069 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 -994.99060 254.87834 -1249.86894 308.68981 DYNA PROP> 21.48795 -992.78556 261.87499 2.20503 158.78096 DYNA INTERN> 75.97432 111.46339 0.00000 41.28064 39.50224 DYNA EXTERN> -179.78692 -1188.45742 0.00000 -149.84519 0.00000 DYNA PRESS> 0.00000 -105.85397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.07912 244.21170 -1239.29082 295.77116 AVER PROP> 20.77197 -992.84655 250.91075 2.23257 258.38024 AVER INTERN> 76.69976 110.91552 0.00000 42.86609 41.08925 AVER EXTERN> -178.64841 -1179.57069 0.00000 -152.64234 0.00000 AVER PRESS> 0.00000 -172.25350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 894.00000 0.33267 8.48425 8.67974 10.27550 FLUC PROP> 0.57034 0.07489 8.27304 0.35131 249.82424 FLUC INTERN> 5.85345 7.39928 0.00000 5.04693 4.40909 FLUC EXTERN> 7.75856 7.72348 0.00000 1.95493 0.00000 FLUC PRESS> 0.00000 166.54949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.78575050E-05 -6.78575050E-05 E AT STEP 0 : -992.81259 -992.81259 CORR. COEFFICIENT : -0.26157927 -0.26157927 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99060 254.87834 -1249.86894 308.68981 DYNA PROP> 21.48795 -994.05714 261.87499 0.93346 158.78096 DYNA INTERN> 75.97432 111.46339 0.00000 41.28064 39.50224 DYNA EXTERN> -179.78692 -1188.45742 0.00000 -149.84519 0.00000 DYNA PRESS> 0.00000 -105.85397 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 -994.62753 244.17117 -1238.79870 295.72208 DYNA PROP> 22.27578 -992.69472 251.53969 1.93281 443.13946 DYNA INTERN> 88.66212 105.13100 0.00000 43.54716 37.55469 DYNA EXTERN> -183.61263 -1179.94611 0.00000 -150.13494 0.00000 DYNA PRESS> 0.00000 -295.42631 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 -995.11330 235.83245 -1230.94575 285.62284 DYNA PROP> 21.35062 -992.64258 242.77920 2.47072 312.25919 DYNA INTERN> 78.85860 120.53896 0.00000 43.59689 42.73136 DYNA EXTERN> -182.50030 -1181.60304 0.00000 -152.56822 0.00000 DYNA PRESS> 0.00000 -208.17279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.11330 235.83245 -1230.94575 285.62284 DYNA PROP> 21.35062 -992.31868 242.77920 2.79462 312.25919 DYNA INTERN> 78.85860 120.53896 0.00000 43.59689 42.73136 DYNA EXTERN> -182.50030 -1181.60304 0.00000 -152.56822 0.00000 DYNA PRESS> 0.00000 -208.17279 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 -994.75116 253.16062 -1247.91178 306.60943 DYNA PROP> 21.45285 -992.66958 260.24395 2.08159 436.78917 DYNA INTERN> 80.67512 109.42478 0.00000 41.55915 37.89494 DYNA EXTERN> -180.92918 -1183.59618 0.00000 -152.94040 0.00000 DYNA PRESS> 0.00000 -291.19278 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 -994.88369 247.13548 -1242.01917 299.31222 DYNA PROP> 21.87889 -992.78379 254.36993 2.09990 489.19147 DYNA INTERN> 85.19290 108.21765 0.00000 38.26718 44.03369 DYNA EXTERN> -166.36990 -1198.24177 0.00000 -153.11891 0.00000 DYNA PRESS> 0.00000 -326.12765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.88369 247.13548 -1242.01917 299.31222 DYNA PROP> 21.87889 -992.31380 254.36993 2.56989 489.19147 DYNA INTERN> 85.19290 108.21765 0.00000 38.26718 44.03369 DYNA EXTERN> -166.36990 -1198.24177 0.00000 -153.11891 0.00000 DYNA PRESS> 0.00000 -326.12765 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 -995.02665 229.47073 -1224.49738 277.91799 DYNA PROP> 21.21938 -992.93586 236.47046 2.09078 257.04710 DYNA INTERN> 83.72749 111.05397 0.00000 45.42171 42.57131 DYNA EXTERN> -178.48386 -1173.64223 0.00000 -155.14577 0.00000 DYNA PRESS> 0.00000 -171.36473 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 -994.26873 238.34663 -1232.61537 288.66782 DYNA PROP> 22.52111 -993.01925 246.04036 1.24949 -59.23605 DYNA INTERN> 85.61249 104.64553 0.00000 46.43453 38.84077 DYNA EXTERN> -176.86847 -1178.20652 0.00000 -153.07369 0.00000 DYNA PRESS> 0.00000 39.49070 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> 447600 895.20000 -994.26873 238.34663 -1232.61537 288.66782 DYNA PROP> 22.52111 -990.91098 246.04036 3.35775 -59.23605 DYNA INTERN> 85.61249 104.64553 0.00000 46.43453 38.84077 DYNA EXTERN> -176.86847 -1178.20652 0.00000 -153.07369 0.00000 DYNA PRESS> 0.00000 39.49070 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 -995.42776 244.64991 -1240.07767 296.30189 DYNA PROP> 20.53087 -992.76039 251.14859 2.66737 48.95964 DYNA INTERN> 74.48197 112.08346 0.00000 42.06321 41.65861 DYNA EXTERN> -175.83035 -1183.37163 0.00000 -151.16294 0.00000 DYNA PRESS> 0.00000 -32.63976 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 -994.87231 245.69737 -1240.56968 297.57050 DYNA PROP> 20.99676 -992.74419 252.66275 2.12812 83.90370 DYNA INTERN> 78.90420 108.51967 0.00000 44.91581 37.14877 DYNA EXTERN> -177.05541 -1181.91561 0.00000 -151.08711 0.00000 DYNA PRESS> 0.00000 -55.93580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.87231 245.69737 -1240.56968 297.57050 DYNA PROP> 20.99676 -992.62171 252.66275 2.25061 83.90370 DYNA INTERN> 78.90420 108.51967 0.00000 44.91581 37.14877 DYNA EXTERN> -177.05541 -1181.91561 0.00000 -151.08711 0.00000 DYNA PRESS> 0.00000 -55.93580 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 -994.67704 236.06096 -1230.73800 285.89959 DYNA PROP> 21.38316 -992.78596 243.27178 1.89108 -9.96101 DYNA INTERN> 77.15224 117.20242 0.00000 46.67501 41.13081 DYNA EXTERN> -161.04809 -1205.24462 0.00000 -146.60579 0.00000 DYNA PRESS> 0.00000 6.64067 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 -995.82144 263.20118 -1259.02261 318.76981 DYNA PROP> 19.59531 -992.71902 269.38623 3.10242 101.36074 DYNA INTERN> 63.78560 105.63866 0.00000 44.59102 44.06258 DYNA EXTERN> -174.78209 -1194.68377 0.00000 -147.63462 0.00000 DYNA PRESS> 0.00000 -67.57383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.05483 245.43251 -1240.48735 297.24972 AVER PROP> 21.13267 -992.75933 252.31716 2.29550 236.20672 AVER INTERN> 79.15819 108.75595 0.00000 44.21185 39.17323 AVER EXTERN> -177.13499 -1183.08929 0.00000 -151.56230 0.00000 AVER PRESS> 0.00000 -157.47115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 896.00000 0.37706 8.19577 8.44406 9.92611 FLUC PROP> 0.63772 0.10195 7.96653 0.40129 285.93288 FLUC INTERN> 5.99491 7.29612 0.00000 4.30995 4.43441 FLUC EXTERN> 7.91973 7.14916 0.00000 2.33836 0.00000 FLUC PRESS> 0.00000 190.62192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33857911E-04 -1.33857911E-04 E AT STEP 0 : -992.69234 -992.69234 CORR. COEFFICIENT : -0.37901287 -0.37901287 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.82144 263.20118 -1259.02261 318.76981 DYNA PROP> 19.59531 -994.94413 269.38623 0.87731 101.36074 DYNA INTERN> 63.78560 105.63866 0.00000 44.59102 44.06258 DYNA EXTERN> -174.78209 -1194.68377 0.00000 -147.63462 0.00000 DYNA PRESS> 0.00000 -67.57383 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 -995.22591 239.82284 -1235.04875 290.45570 DYNA PROP> 20.90818 -992.75742 246.70440 2.46849 71.27185 DYNA INTERN> 78.82174 115.44726 0.00000 45.12062 44.43908 DYNA EXTERN> -181.26133 -1191.65242 0.00000 -145.96370 0.00000 DYNA PRESS> 0.00000 -47.51457 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 -995.29169 244.74322 -1240.03491 296.41490 DYNA PROP> 20.83634 -992.67170 251.63175 2.61999 417.74761 DYNA INTERN> 72.73588 99.16636 0.00000 48.51918 33.61686 DYNA EXTERN> -169.80971 -1176.30421 0.00000 -147.95928 0.00000 DYNA PRESS> 0.00000 -278.49841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.29169 244.74322 -1240.03491 296.41490 DYNA PROP> 20.83634 -994.33077 251.63175 0.96092 417.74761 DYNA INTERN> 72.73588 99.16636 0.00000 48.51918 33.61686 DYNA EXTERN> -169.80971 -1176.30421 0.00000 -147.95928 0.00000 DYNA PRESS> 0.00000 -278.49841 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 -995.08802 254.49345 -1249.58147 308.22366 DYNA PROP> 21.22173 -992.82148 261.62819 2.26654 189.68459 DYNA INTERN> 83.25940 96.87504 0.00000 46.47606 36.44510 DYNA EXTERN> -170.71120 -1192.79130 0.00000 -149.13459 0.00000 DYNA PRESS> 0.00000 -126.45639 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 -994.35010 218.74385 -1213.09395 264.92639 DYNA PROP> 22.64345 -992.89700 226.45952 1.45310 -575.73560 DYNA INTERN> 87.51696 104.23740 0.00000 53.66387 48.04483 DYNA EXTERN> -153.78443 -1203.98828 0.00000 -148.78431 0.00000 DYNA PRESS> 0.00000 383.82373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35010 218.74385 -1213.09395 264.92639 DYNA PROP> 22.64345 -991.04227 226.45952 3.30783 -575.73560 DYNA INTERN> 87.51696 104.23740 0.00000 53.66387 48.04483 DYNA EXTERN> -153.78443 -1203.98828 0.00000 -148.78431 0.00000 DYNA PRESS> 0.00000 383.82373 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 -995.13910 242.29357 -1237.43267 293.44807 DYNA PROP> 21.28756 -992.66142 249.20467 2.47768 347.81612 DYNA INTERN> 77.61209 112.10432 0.00000 40.91864 39.21230 DYNA EXTERN> -173.68506 -1186.05577 0.00000 -147.53920 0.00000 DYNA PRESS> 0.00000 -231.87741 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 -994.69917 238.90738 -1233.60655 289.34696 DYNA PROP> 21.66252 -992.64536 246.15744 2.05381 521.99768 DYNA INTERN> 86.03231 113.47751 0.00000 43.12960 34.71374 DYNA EXTERN> -177.72632 -1189.83396 0.00000 -143.39944 0.00000 DYNA PRESS> 0.00000 -347.99845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.69917 238.90738 -1233.60655 289.34696 DYNA PROP> 21.66252 -995.35232 246.15744 -0.65316 521.99768 DYNA INTERN> 86.03231 113.47751 0.00000 43.12960 34.71374 DYNA EXTERN> -177.72632 -1189.83396 0.00000 -143.39944 0.00000 DYNA PRESS> 0.00000 -347.99845 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 -994.48758 239.61357 -1234.10115 290.20224 DYNA PROP> 21.88591 -992.70087 247.17131 1.78671 451.79560 DYNA INTERN> 89.40044 106.53655 0.00000 44.76539 39.35518 DYNA EXTERN> -188.11700 -1178.26275 0.00000 -147.77895 0.00000 DYNA PRESS> 0.00000 -301.19707 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 -995.26071 251.88982 -1247.15053 305.07034 DYNA PROP> 20.97621 -992.81127 258.70531 2.44944 -208.44114 DYNA INTERN> 77.44167 105.98110 0.00000 40.63873 39.10025 DYNA EXTERN> -182.22108 -1178.40146 0.00000 -149.68975 0.00000 DYNA PRESS> 0.00000 138.96076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26071 251.88982 -1247.15053 305.07034 DYNA PROP> 20.97621 -994.04462 258.70531 1.21609 -208.44114 DYNA INTERN> 77.44167 105.98110 0.00000 40.63873 39.10025 DYNA EXTERN> -182.22108 -1178.40146 0.00000 -149.68975 0.00000 DYNA PRESS> 0.00000 138.96076 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 -994.79402 242.24740 -1237.04142 293.39214 DYNA PROP> 22.14333 -992.80115 249.51288 1.99287 620.99979 DYNA INTERN> 84.78659 102.08996 0.00000 48.60022 39.46813 DYNA EXTERN> -179.90508 -1182.30495 0.00000 -149.77629 0.00000 DYNA PRESS> 0.00000 -413.99986 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 -995.54946 253.77875 -1249.32821 307.35807 DYNA PROP> 20.31001 -992.77337 260.47639 2.77609 143.90532 DYNA INTERN> 77.76987 106.43476 0.00000 43.01622 33.57767 DYNA EXTERN> -171.82887 -1187.79029 0.00000 -150.50758 0.00000 DYNA PRESS> 0.00000 -95.93688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.07145 245.08179 -1240.15324 296.82495 AVER PROP> 21.31937 -992.73196 252.10082 2.33949 259.82358 AVER INTERN> 79.73231 108.77068 0.00000 44.63893 39.78227 AVER EXTERN> -178.52298 -1186.61110 0.00000 -147.94335 0.00000 AVER PRESS> 0.00000 -173.21572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 898.00000 0.39012 8.84748 9.09195 10.71542 FLUC PROP> 0.66271 0.08307 8.60705 0.41831 242.31917 FLUC INTERN> 6.13789 6.78523 0.00000 5.03814 4.46066 FLUC EXTERN> 7.52398 7.10124 0.00000 2.10769 0.00000 FLUC PRESS> 0.00000 161.54611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.30515728E-05 8.30515728E-05 E AT STEP 0 : -992.77353 -992.77353 CORR. COEFFICIENT : 0.28861782 0.28861782 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54946 253.77875 -1249.32821 307.35807 DYNA PROP> 20.31001 -994.26107 260.47639 1.28839 143.90532 DYNA INTERN> 77.76987 106.43476 0.00000 43.01622 33.57767 DYNA EXTERN> -171.82887 -1187.79029 0.00000 -150.50758 0.00000 DYNA PRESS> 0.00000 -95.93688 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 -994.44245 232.98575 -1227.42820 282.17512 DYNA PROP> 22.24230 -992.72206 240.54395 1.72039 -51.16227 DYNA INTERN> 81.00227 104.56423 0.00000 45.52318 45.70714 DYNA EXTERN> -178.29388 -1174.62965 0.00000 -151.30151 0.00000 DYNA PRESS> 0.00000 34.10818 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 -994.82438 239.16206 -1233.98644 289.65541 DYNA PROP> 21.31122 -992.71163 246.20406 2.11274 78.27603 DYNA INTERN> 78.28675 116.92468 0.00000 46.39866 37.26725 DYNA EXTERN> -183.54637 -1179.70752 0.00000 -149.60989 0.00000 DYNA PRESS> 0.00000 -52.18402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.82438 239.16206 -1233.98644 289.65541 DYNA PROP> 21.31122 -989.50101 246.20406 5.32337 78.27603 DYNA INTERN> 78.28675 116.92468 0.00000 46.39866 37.26725 DYNA EXTERN> -183.54637 -1179.70752 0.00000 -149.60989 0.00000 DYNA PRESS> 0.00000 -52.18402 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 -995.08620 243.58098 -1238.66718 295.00728 DYNA PROP> 20.90186 -992.70150 250.22583 2.38470 677.64329 DYNA INTERN> 87.28907 110.58695 0.00000 44.68735 42.23152 DYNA EXTERN> -186.93335 -1187.78170 0.00000 -148.74702 0.00000 DYNA PRESS> 0.00000 -451.76219 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 -994.44210 229.24407 -1223.68617 277.64347 DYNA PROP> 21.73801 -992.63404 236.48013 1.80807 -281.39952 DYNA INTERN> 81.27338 112.30835 0.00000 48.20352 38.89247 DYNA EXTERN> -184.17243 -1171.80130 0.00000 -148.39017 0.00000 DYNA PRESS> 0.00000 187.59968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44210 229.24407 -1223.68617 277.64347 DYNA PROP> 21.73801 -991.59042 236.48013 2.85168 -281.39952 DYNA INTERN> 81.27338 112.30835 0.00000 48.20352 38.89247 DYNA EXTERN> -184.17243 -1171.80130 0.00000 -148.39017 0.00000 DYNA PRESS> 0.00000 187.59968 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 -995.30005 254.10778 -1249.40783 307.75656 DYNA PROP> 20.88149 -992.70347 260.63226 2.59658 43.18810 DYNA INTERN> 70.34192 106.94585 0.00000 41.54484 39.95820 DYNA EXTERN> -177.94377 -1176.53329 0.00000 -153.72159 0.00000 DYNA PRESS> 0.00000 -28.79207 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 -995.65633 246.22928 -1241.88561 298.21470 DYNA PROP> 19.68602 -992.65490 252.37415 3.00144 319.24028 DYNA INTERN> 69.13419 109.29613 0.00000 46.31972 40.55975 DYNA EXTERN> -172.67181 -1180.00900 0.00000 -154.51459 0.00000 DYNA PRESS> 0.00000 -212.82685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.65633 246.22928 -1241.88561 298.21470 DYNA PROP> 19.68602 -992.44992 252.37415 3.20641 319.24028 DYNA INTERN> 69.13419 109.29613 0.00000 46.31972 40.55975 DYNA EXTERN> -172.67181 -1180.00900 0.00000 -154.51459 0.00000 DYNA PRESS> 0.00000 -212.82685 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 -994.82774 235.04264 -1229.87039 284.66628 DYNA PROP> 21.08953 -992.89300 241.88633 1.93474 412.55114 DYNA INTERN> 85.66453 118.33372 0.00000 48.21853 35.84108 DYNA EXTERN> -182.41604 -1180.04870 0.00000 -155.46351 0.00000 DYNA PRESS> 0.00000 -275.03410 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 -995.10019 242.58834 -1237.68853 293.80507 DYNA PROP> 20.49026 -992.73593 249.13989 2.36427 332.11090 DYNA INTERN> 76.47175 119.00051 0.00000 33.91177 40.12162 DYNA EXTERN> -183.18722 -1172.67284 0.00000 -151.33413 0.00000 DYNA PRESS> 0.00000 -221.40727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449800 899.60000 -995.10019 242.58834 -1237.68853 293.80507 DYNA PROP> 20.49026 -994.87675 249.13989 0.22344 332.11090 DYNA INTERN> 76.47175 119.00051 0.00000 33.91177 40.12162 DYNA EXTERN> -183.18722 -1172.67284 0.00000 -151.33413 0.00000 DYNA PRESS> 0.00000 -221.40727 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 -994.82193 240.25008 -1235.07201 290.97314 DYNA PROP> 20.76927 -992.71242 246.96058 2.10951 424.21890 DYNA INTERN> 80.36137 103.36015 0.00000 45.56446 48.09759 DYNA EXTERN> -183.68574 -1177.15432 0.00000 -151.61553 0.00000 DYNA PRESS> 0.00000 -282.81260 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 -994.41697 239.18319 -1233.60016 289.68100 DYNA PROP> 21.40559 -992.71761 246.26315 1.69936 -158.99092 DYNA INTERN> 80.95997 111.87749 0.00000 46.90144 39.95751 DYNA EXTERN> -184.43769 -1174.13172 0.00000 -154.72716 0.00000 DYNA PRESS> 0.00000 105.99395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.97400 244.07038 -1239.04438 295.60001 AVER PROP> 20.84785 -992.71724 250.84338 2.25676 247.43083 AVER INTERN> 77.23037 109.93260 0.00000 44.99926 39.96693 AVER EXTERN> -180.85258 -1178.46032 0.00000 -151.86064 0.00000 AVER PRESS> 0.00000 -164.95389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 900.00000 0.39007 8.96282 9.20611 10.85510 FLUC PROP> 0.70457 0.06911 8.73532 0.42203 302.16437 FLUC INTERN> 6.02698 6.88613 0.00000 4.49689 4.64700 FLUC EXTERN> 7.72602 6.42708 0.00000 2.45858 0.00000 FLUC PRESS> 0.00000 201.44291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57285001E-05 -1.57285001E-05 E AT STEP 0 : -992.70937 -992.70937 CORR. COEFFICIENT : -6.57000502E-02 -6.57000502E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.41697 239.18319 -1233.60016 289.68100 DYNA PROP> 21.40559 -994.20799 246.26315 0.20898 -158.99092 DYNA INTERN> 80.95997 111.87749 0.00000 46.90144 39.95751 DYNA EXTERN> -184.43769 -1174.13172 0.00000 -154.72716 0.00000 DYNA PRESS> 0.00000 105.99395 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 -994.86724 253.33959 -1248.20684 306.82619 DYNA PROP> 20.78484 -992.63056 260.10559 2.23668 18.60418 DYNA INTERN> 78.38407 103.64819 0.00000 46.86592 37.58489 DYNA EXTERN> -179.44250 -1185.25860 0.00000 -149.98880 0.00000 DYNA PRESS> 0.00000 -12.40279 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 -995.05289 247.00545 -1242.05834 299.15475 DYNA PROP> 20.95412 -992.64615 253.68910 2.40674 644.36619 DYNA INTERN> 76.81212 111.26706 0.00000 42.02656 36.20287 DYNA EXTERN> -172.67545 -1181.24994 0.00000 -154.44155 0.00000 DYNA PRESS> 0.00000 -429.57746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.05289 247.00545 -1242.05834 299.15475 DYNA PROP> 20.95412 -993.76819 253.68910 1.28469 644.36619 DYNA INTERN> 76.81212 111.26706 0.00000 42.02656 36.20287 DYNA EXTERN> -172.67545 -1181.24994 0.00000 -154.44155 0.00000 DYNA PRESS> 0.00000 -429.57746 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 -995.10638 248.74131 -1243.84769 301.25709 DYNA PROP> 20.64706 -992.74643 255.27678 2.35995 741.43845 DYNA INTERN> 77.26219 116.05826 0.00000 35.40071 40.47527 DYNA EXTERN> -173.92250 -1182.60374 0.00000 -156.51789 0.00000 DYNA PRESS> 0.00000 -494.29230 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 -995.33618 256.68824 -1252.02442 310.88183 DYNA PROP> 19.87647 -992.57584 262.83521 2.76034 555.40746 DYNA INTERN> 69.43903 103.29697 0.00000 39.54666 36.62759 DYNA EXTERN> -161.78987 -1186.17880 0.00000 -152.96600 0.00000 DYNA PRESS> 0.00000 -370.27164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.33618 256.68824 -1252.02442 310.88183 DYNA PROP> 19.87647 -994.08751 262.83521 1.24867 555.40746 DYNA INTERN> 69.43903 103.29697 0.00000 39.54666 36.62759 DYNA EXTERN> -161.78987 -1186.17880 0.00000 -152.96600 0.00000 DYNA PRESS> 0.00000 -370.27164 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 -995.14136 249.21153 -1244.35289 301.82658 DYNA PROP> 20.08977 -992.73439 255.69459 2.40698 135.77099 DYNA INTERN> 72.70436 103.99742 0.00000 48.35027 43.53356 DYNA EXTERN> -175.59958 -1185.31162 0.00000 -152.02729 0.00000 DYNA PRESS> 0.00000 -90.51399 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 -994.64508 243.62637 -1238.27145 295.06225 DYNA PROP> 20.96270 -992.74965 250.39266 1.89543 -416.39847 DYNA INTERN> 71.57114 113.39911 0.00000 41.72247 45.29318 DYNA EXTERN> -176.06247 -1182.74824 0.00000 -151.44665 0.00000 DYNA PRESS> 0.00000 277.59898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.64508 243.62637 -1238.27145 295.06225 DYNA PROP> 20.96270 -994.21223 250.39266 0.43285 -416.39847 DYNA INTERN> 71.57114 113.39911 0.00000 41.72247 45.29318 DYNA EXTERN> -176.06247 -1182.74824 0.00000 -151.44665 0.00000 DYNA PRESS> 0.00000 277.59898 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 -995.04035 256.78421 -1251.82455 310.99805 DYNA PROP> 20.74479 -992.78442 263.33997 2.25593 94.57015 DYNA INTERN> 78.06725 106.94496 0.00000 39.97229 44.97761 DYNA EXTERN> -184.18722 -1186.36238 0.00000 -151.23705 0.00000 DYNA PRESS> 0.00000 -63.04677 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 -994.25824 235.04176 -1229.30000 284.66521 DYNA PROP> 21.32735 -992.73477 242.20249 1.52347 514.27736 DYNA INTERN> 90.31681 120.10481 0.00000 42.94446 34.60875 DYNA EXTERN> -180.13288 -1186.11055 0.00000 -151.03141 0.00000 DYNA PRESS> 0.00000 -342.85157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.25824 235.04176 -1229.30000 284.66521 DYNA PROP> 21.32735 -990.94024 242.20249 3.31801 514.27736 DYNA INTERN> 90.31681 120.10481 0.00000 42.94446 34.60875 DYNA EXTERN> -180.13288 -1186.11055 0.00000 -151.03141 0.00000 DYNA PRESS> 0.00000 -342.85157 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 -994.93517 234.31759 -1229.25276 283.78815 DYNA PROP> 20.70176 -992.60104 240.89853 2.33413 300.98081 DYNA INTERN> 78.38242 105.76727 0.00000 42.39504 42.56457 DYNA EXTERN> -180.15261 -1164.99789 0.00000 -153.21154 0.00000 DYNA PRESS> 0.00000 -200.65387 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 -994.92989 239.99294 -1234.92283 290.66171 DYNA PROP> 20.87361 -992.63156 246.63196 2.29832 673.89557 DYNA INTERN> 93.43550 105.22375 0.00000 40.29593 29.69369 DYNA EXTERN> -180.10263 -1171.18827 0.00000 -152.28081 0.00000 DYNA PRESS> 0.00000 -449.26371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.87896 245.54229 -1240.42125 297.38267 AVER PROP> 20.66799 -992.65940 252.19831 2.21956 249.88095 AVER INTERN> 77.60862 110.61936 0.00000 42.89923 40.10530 AVER EXTERN> -179.25561 -1179.91298 0.00000 -152.48517 0.00000 AVER PRESS> 0.00000 -166.58730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 902.00000 0.38662 8.77663 9.04100 10.62960 FLUC PROP> 0.65744 0.06645 8.52053 0.41705 303.06799 FLUC INTERN> 6.59529 6.99308 0.00000 4.32225 4.73043 FLUC EXTERN> 7.10980 6.86496 0.00000 1.84380 0.00000 FLUC PRESS> 0.00000 202.04532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.31604629E-05 -4.31604629E-05 E AT STEP 0 : -992.63780 -992.63780 CORR. COEFFICIENT : -0.18750930 -0.18750930 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.92989 239.99294 -1234.92283 290.66171 DYNA PROP> 20.87361 -993.16718 246.63196 1.76271 673.89557 DYNA INTERN> 93.43550 105.22375 0.00000 40.29593 29.69369 DYNA EXTERN> -180.10263 -1171.18827 0.00000 -152.28081 0.00000 DYNA PRESS> 0.00000 -449.26371 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 -995.08020 248.75574 -1243.83594 301.27457 DYNA PROP> 20.31541 -992.51801 255.19614 2.56219 144.50159 DYNA INTERN> 67.68055 116.03952 0.00000 39.75166 50.64703 DYNA EXTERN> -195.37232 -1172.82045 0.00000 -149.76193 0.00000 DYNA PRESS> 0.00000 -96.33440 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 -995.20808 250.05599 -1245.26407 302.84933 DYNA PROP> 20.53033 -992.52842 256.46715 2.67966 260.87130 DYNA INTERN> 79.75977 107.53926 0.00000 43.88706 31.29297 DYNA EXTERN> -184.95387 -1171.26610 0.00000 -151.52316 0.00000 DYNA PRESS> 0.00000 -173.91420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.20808 250.05599 -1245.26407 302.84933 DYNA PROP> 20.53033 -991.62504 256.46715 3.58304 260.87130 DYNA INTERN> 79.75977 107.53926 0.00000 43.88706 31.29297 DYNA EXTERN> -184.95387 -1171.26610 0.00000 -151.52316 0.00000 DYNA PRESS> 0.00000 -173.91420 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 -995.03563 239.75173 -1234.78736 290.36958 DYNA PROP> 20.72879 -992.67464 246.61586 2.36100 647.48740 DYNA INTERN> 75.25096 124.00568 0.00000 36.60729 40.47511 DYNA EXTERN> -183.65826 -1171.54174 0.00000 -155.92641 0.00000 DYNA PRESS> 0.00000 -431.65826 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 -995.62321 261.17798 -1256.80119 316.31947 DYNA PROP> 20.06640 -992.62204 267.36897 3.00117 189.50475 DYNA INTERN> 78.12589 94.48922 0.00000 39.58717 42.11913 DYNA EXTERN> -172.64576 -1186.82120 0.00000 -151.65563 0.00000 DYNA PRESS> 0.00000 -126.33650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.62321 261.17798 -1256.80119 316.31947 DYNA PROP> 20.06640 -993.17380 267.36897 2.44941 189.50475 DYNA INTERN> 78.12589 94.48922 0.00000 39.58717 42.11913 DYNA EXTERN> -172.64576 -1186.82120 0.00000 -151.65563 0.00000 DYNA PRESS> 0.00000 -126.33650 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 -995.25359 254.69916 -1249.95275 308.47280 DYNA PROP> 20.11233 -992.61608 261.24136 2.63751 -219.35006 DYNA INTERN> 72.41601 112.92070 0.00000 40.84623 26.45063 DYNA EXTERN> -188.91807 -1167.51801 0.00000 -146.15023 0.00000 DYNA PRESS> 0.00000 146.23337 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 -995.15488 239.78937 -1234.94425 290.41516 DYNA PROP> 20.38828 -992.61830 246.45678 2.53658 383.36541 DYNA INTERN> 78.62931 111.91125 0.00000 43.77599 34.83735 DYNA EXTERN> -177.55700 -1178.16834 0.00000 -148.37281 0.00000 DYNA PRESS> 0.00000 -255.57694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.15488 239.78937 -1234.94425 290.41516 DYNA PROP> 20.38828 -993.12303 246.45678 2.03185 383.36541 DYNA INTERN> 78.62931 111.91125 0.00000 43.77599 34.83735 DYNA EXTERN> -177.55700 -1178.16834 0.00000 -148.37281 0.00000 DYNA PRESS> 0.00000 -255.57694 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 -995.18244 242.37103 -1237.55347 293.54188 DYNA PROP> 20.06086 -992.62761 249.06655 2.55483 58.48259 DYNA INTERN> 69.91687 121.79575 0.00000 43.88085 32.10066 DYNA EXTERN> -181.53395 -1175.17400 0.00000 -148.53964 0.00000 DYNA PRESS> 0.00000 -38.98839 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 -995.15748 249.37091 -1244.52839 302.01962 DYNA PROP> 20.48145 -992.59319 256.07416 2.56429 457.17683 DYNA INTERN> 78.17236 113.86124 0.00000 31.63031 31.80576 DYNA EXTERN> -167.68036 -1184.11689 0.00000 -148.20081 0.00000 DYNA PRESS> 0.00000 -304.78455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.15748 249.37091 -1244.52839 302.01962 DYNA PROP> 20.48145 -992.39272 256.07416 2.76476 457.17683 DYNA INTERN> 78.17236 113.86124 0.00000 31.63031 31.80576 DYNA EXTERN> -167.68036 -1184.11689 0.00000 -148.20081 0.00000 DYNA PRESS> 0.00000 -304.78455 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 -995.21090 242.91039 -1238.12129 294.19511 DYNA PROP> 20.13481 -992.69591 249.52185 2.51499 475.87386 DYNA INTERN> 72.30686 104.64026 0.00000 50.15578 37.39726 DYNA EXTERN> -167.65702 -1182.86531 0.00000 -152.09911 0.00000 DYNA PRESS> 0.00000 -317.24924 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 -994.78661 230.28312 -1225.06973 278.90189 DYNA PROP> 20.57398 -992.62049 236.99805 2.16611 -161.78401 DYNA INTERN> 72.36046 123.76423 0.00000 42.21873 43.76596 DYNA EXTERN> -171.38056 -1186.17399 0.00000 -149.62456 0.00000 DYNA PRESS> 0.00000 107.85601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.89811 243.19371 -1238.09182 294.53825 AVER PROP> 20.81269 -992.61756 250.03570 2.28055 258.76253 AVER INTERN> 78.11660 112.93250 0.00000 41.74502 36.59783 AVER EXTERN> -179.92289 -1177.27399 0.00000 -150.28688 0.00000 AVER PRESS> 0.00000 -172.50835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 904.00000 0.37028 9.40728 9.62927 11.39340 FLUC PROP> 0.62002 0.06283 9.19462 0.39797 241.73623 FLUC INTERN> 5.83045 7.23954 0.00000 4.81625 4.49379 FLUC EXTERN> 7.14494 8.16993 0.00000 2.57296 0.00000 FLUC PRESS> 0.00000 161.15749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.11148676E-05 -9.11148676E-05 E AT STEP 0 : -992.57196 -992.57196 CORR. COEFFICIENT : -0.41862796 -0.41862796 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.78661 230.28312 -1225.06973 278.90189 DYNA PROP> 20.57398 -993.13344 236.99805 1.65317 -161.78401 DYNA INTERN> 72.36046 123.76423 0.00000 42.21873 43.76596 DYNA EXTERN> -171.38056 -1186.17399 0.00000 -149.62456 0.00000 DYNA PRESS> 0.00000 107.85601 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 -994.72408 242.21659 -1236.94068 293.35484 DYNA PROP> 21.11044 -992.58648 249.16488 2.13760 133.13335 DYNA INTERN> 79.24421 113.47559 0.00000 40.11246 36.61986 DYNA EXTERN> -177.84744 -1182.45419 0.00000 -146.09117 0.00000 DYNA PRESS> 0.00000 -88.75557 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 -995.70708 251.04273 -1246.74981 304.04440 DYNA PROP> 19.98399 -992.45752 257.22318 3.24956 -15.29326 DYNA INTERN> 72.12311 110.64175 0.00000 39.38315 34.79041 DYNA EXTERN> -172.45404 -1186.44540 0.00000 -144.78880 0.00000 DYNA PRESS> 0.00000 10.19551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.70708 251.04273 -1246.74981 304.04440 DYNA PROP> 19.98399 -994.55589 257.22318 1.15119 -15.29326 DYNA INTERN> 72.12311 110.64175 0.00000 39.38315 34.79041 DYNA EXTERN> -172.45404 -1186.44540 0.00000 -144.78880 0.00000 DYNA PRESS> 0.00000 10.19551 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 -994.57428 243.28076 -1237.85504 294.64368 DYNA PROP> 21.41542 -992.64045 250.50543 1.93383 442.96289 DYNA INTERN> 71.58917 118.32868 0.00000 43.44550 41.41000 DYNA EXTERN> -187.33982 -1177.58298 0.00000 -147.70560 0.00000 DYNA PRESS> 0.00000 -295.30860 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 -995.49043 243.64914 -1239.13957 295.08982 DYNA PROP> 20.37107 -992.64432 250.13417 2.84611 828.19368 DYNA INTERN> 82.66442 104.99034 0.00000 48.00452 33.13603 DYNA EXTERN> -184.51286 -1174.21373 0.00000 -149.20829 0.00000 DYNA PRESS> 0.00000 -552.12912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.49043 243.64914 -1239.13957 295.08982 DYNA PROP> 20.37107 -995.41981 250.13417 0.07062 828.19368 DYNA INTERN> 82.66442 104.99034 0.00000 48.00452 33.13603 DYNA EXTERN> -184.51286 -1174.21373 0.00000 -149.20829 0.00000 DYNA PRESS> 0.00000 -552.12912 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 -995.33199 261.23327 -1256.56526 316.38643 DYNA PROP> 20.38595 -992.84969 268.00017 2.48229 598.69351 DYNA INTERN> 72.00097 110.30178 0.00000 37.42297 35.59803 DYNA EXTERN> -192.95682 -1165.38248 0.00000 -153.54971 0.00000 DYNA PRESS> 0.00000 -399.12901 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 -995.45306 251.28984 -1246.74290 304.34368 DYNA PROP> 19.61762 -992.65959 257.66475 2.79347 -27.49570 DYNA INTERN> 63.64234 115.05529 0.00000 39.61027 37.45503 DYNA EXTERN> -182.80487 -1167.47647 0.00000 -152.22448 0.00000 DYNA PRESS> 0.00000 18.33046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.45306 251.28984 -1246.74290 304.34368 DYNA PROP> 19.61762 -993.78293 257.66475 1.67013 -27.49570 DYNA INTERN> 63.64234 115.05529 0.00000 39.61027 37.45503 DYNA EXTERN> -182.80487 -1167.47647 0.00000 -152.22448 0.00000 DYNA PRESS> 0.00000 18.33046 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 -994.35186 235.73120 -1230.08306 285.50021 DYNA PROP> 21.75658 -992.74495 243.10669 1.60691 -463.12991 DYNA INTERN> 82.11824 101.97430 0.00000 48.83980 36.62370 DYNA EXTERN> -183.34032 -1169.39895 0.00000 -146.89983 0.00000 DYNA PRESS> 0.00000 308.75327 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 -995.00415 254.02000 -1249.02415 307.65024 DYNA PROP> 20.55772 -992.53371 260.51586 2.47044 -26.55632 DYNA INTERN> 74.28838 99.41741 0.00000 47.66580 43.97666 DYNA EXTERN> -180.53993 -1187.04970 0.00000 -146.78278 0.00000 DYNA PRESS> 0.00000 17.70421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.00415 254.02000 -1249.02415 307.65024 DYNA PROP> 20.55772 -990.02859 260.51586 4.97557 -26.55632 DYNA INTERN> 74.28838 99.41741 0.00000 47.66580 43.97666 DYNA EXTERN> -180.53993 -1187.04970 0.00000 -146.78278 0.00000 DYNA PRESS> 0.00000 17.70421 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 -995.20536 242.50820 -1237.71357 293.70801 DYNA PROP> 20.34834 -992.58696 248.88390 2.61840 795.94883 DYNA INTERN> 75.87681 108.86550 0.00000 46.78540 40.71090 DYNA EXTERN> -191.09410 -1172.81762 0.00000 -146.04045 0.00000 DYNA PRESS> 0.00000 -530.63255 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 -995.24884 257.80386 -1253.05270 312.23299 DYNA PROP> 19.79161 -992.47971 264.14111 2.76913 598.99742 DYNA INTERN> 69.57021 109.70762 0.00000 51.91043 39.23166 DYNA EXTERN> -187.63813 -1189.90499 0.00000 -145.92951 0.00000 DYNA PRESS> 0.00000 -399.33161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.91177 243.92197 -1238.83374 295.42026 AVER PROP> 20.89690 -992.63194 250.76230 2.27983 243.11617 AVER INTERN> 77.36623 110.53273 0.00000 43.25401 37.68941 AVER EXTERN> -181.53197 -1178.30542 0.00000 -147.83873 0.00000 AVER PRESS> 0.00000 -162.07745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 906.00000 0.44164 9.02656 9.31126 10.93230 FLUC PROP> 0.73285 0.09284 8.73522 0.47034 271.12760 FLUC INTERN> 6.15484 7.19491 0.00000 4.45571 4.56228 FLUC EXTERN> 7.37852 7.42913 0.00000 2.47958 0.00000 FLUC PRESS> 0.00000 180.75173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.15650628E-06 -3.15650628E-06 E AT STEP 0 : -992.63036 -992.63036 CORR. COEFFICIENT : -9.81520651E-03 -9.81520651E-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> 453000 906.00000 -995.24884 257.80386 -1253.05270 312.23299 DYNA PROP> 19.79161 -995.41314 264.14111 -0.16430 598.99742 DYNA INTERN> 69.57021 109.70762 0.00000 51.91043 39.23166 DYNA EXTERN> -187.63813 -1189.90499 0.00000 -145.92951 0.00000 DYNA PRESS> 0.00000 -399.33161 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 -994.57551 237.26323 -1231.83874 287.35569 DYNA PROP> 21.23885 -992.56048 244.33079 2.01503 -33.18105 DYNA INTERN> 70.20698 103.65398 0.00000 56.12197 45.56977 DYNA EXTERN> -171.65646 -1188.30648 0.00000 -147.42850 0.00000 DYNA PRESS> 0.00000 22.12070 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 -995.21261 239.49983 -1234.71244 290.06449 DYNA PROP> 20.57563 -992.61930 246.19625 2.59331 -51.95982 DYNA INTERN> 75.19694 114.01560 0.00000 44.98684 41.02150 DYNA EXTERN> -168.49280 -1191.57584 0.00000 -149.86468 0.00000 DYNA PRESS> 0.00000 34.63988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.21261 239.49983 -1234.71244 290.06449 DYNA PROP> 20.57563 -994.22382 246.19625 0.98879 -51.95982 DYNA INTERN> 75.19694 114.01560 0.00000 44.98684 41.02150 DYNA EXTERN> -168.49280 -1191.57584 0.00000 -149.86468 0.00000 DYNA PRESS> 0.00000 34.63988 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 -994.30436 231.91644 -1226.22080 280.88005 DYNA PROP> 21.26737 -992.72217 239.44652 1.58219 457.15260 DYNA INTERN> 82.57608 122.50642 0.00000 39.79271 38.22911 DYNA EXTERN> -180.30062 -1174.68158 0.00000 -154.34291 0.00000 DYNA PRESS> 0.00000 -304.76840 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 -995.37875 243.13695 -1238.51570 294.46950 DYNA PROP> 20.16384 -992.59798 249.46441 2.78077 -316.21903 DYNA INTERN> 72.95150 116.70547 0.00000 35.08958 43.31890 DYNA EXTERN> -175.68154 -1176.47155 0.00000 -154.42805 0.00000 DYNA PRESS> 0.00000 210.81269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.37875 243.13695 -1238.51570 294.46950 DYNA PROP> 20.16384 -993.25095 249.46441 2.12780 -316.21903 DYNA INTERN> 72.95150 116.70547 0.00000 35.08958 43.31890 DYNA EXTERN> -175.68154 -1176.47155 0.00000 -154.42805 0.00000 DYNA PRESS> 0.00000 210.81269 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 -994.87349 236.75743 -1231.63092 286.74310 DYNA PROP> 20.35253 -992.54880 243.31917 2.32468 -133.97294 DYNA INTERN> 73.58405 110.35208 0.00000 51.14754 46.04612 DYNA EXTERN> -184.81081 -1175.89812 0.00000 -152.05178 0.00000 DYNA PRESS> 0.00000 89.31529 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 -994.35512 243.10366 -1237.45878 294.42919 DYNA PROP> 21.30805 -992.51713 250.20472 1.83799 90.42531 DYNA INTERN> 80.33084 99.96963 0.00000 46.92307 41.26140 DYNA EXTERN> -179.88523 -1175.72321 0.00000 -150.33528 0.00000 DYNA PRESS> 0.00000 -60.28354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35512 243.10366 -1237.45878 294.42919 DYNA PROP> 21.30805 -992.96888 250.20472 1.38624 90.42531 DYNA INTERN> 80.33084 99.96963 0.00000 46.92307 41.26140 DYNA EXTERN> -179.88523 -1175.72321 0.00000 -150.33528 0.00000 DYNA PRESS> 0.00000 -60.28354 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 -994.14279 242.29052 -1236.43332 293.44437 DYNA PROP> 21.84846 -992.55354 249.56406 1.58926 783.65094 DYNA INTERN> 88.85117 102.02923 0.00000 45.00361 44.80396 DYNA EXTERN> -191.46902 -1175.08027 0.00000 -150.57199 0.00000 DYNA PRESS> 0.00000 -522.43396 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 -994.06239 233.09895 -1227.16134 282.31222 DYNA PROP> 21.77479 -992.56426 240.38708 1.49813 706.33518 DYNA INTERN> 88.83060 115.60655 0.00000 44.26860 41.48478 DYNA EXTERN> -192.39400 -1176.58203 0.00000 -148.37583 0.00000 DYNA PRESS> 0.00000 -470.89012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.06239 233.09895 -1227.16134 282.31222 DYNA PROP> 21.77479 -993.33514 240.38708 0.72725 706.33518 DYNA INTERN> 88.83060 115.60655 0.00000 44.26860 41.48478 DYNA EXTERN> -192.39400 -1176.58203 0.00000 -148.37583 0.00000 DYNA PRESS> 0.00000 -470.89012 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 -994.93813 257.63781 -1252.57594 312.03187 DYNA PROP> 20.72789 -992.52038 264.23029 2.41775 548.66281 DYNA INTERN> 81.06826 102.92087 0.00000 40.37819 40.22192 DYNA EXTERN> -195.41681 -1171.02252 0.00000 -150.72585 0.00000 DYNA PRESS> 0.00000 -365.77520 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 -994.30788 229.10975 -1223.41763 277.48080 DYNA PROP> 21.50145 -992.57418 236.35395 1.73370 -208.93773 DYNA INTERN> 77.91234 110.94705 0.00000 41.25678 46.30447 DYNA EXTERN> -177.54875 -1171.67351 0.00000 -150.61602 0.00000 DYNA PRESS> 0.00000 139.29182 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 908.00000 -994.80170 245.52034 -1240.32205 297.35609 AVER PROP> 20.76432 -992.55564 252.25976 2.24606 252.08951 AVER INTERN> 77.99894 110.14442 0.00000 42.89936 39.31468 AVER EXTERN> -181.05608 -1178.98164 0.00000 -150.64173 0.00000 AVER PRESS> 0.00000 -168.05968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 908.00000 0.35071 8.88481 9.09270 10.76063 FLUC PROP> 0.61939 0.07891 8.67621 0.36911 283.53547 FLUC INTERN> 6.14923 7.05172 0.00000 4.84848 4.32818 FLUC EXTERN> 7.17602 6.07875 0.00000 2.48258 0.00000 FLUC PRESS> 0.00000 189.02364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.02638997E-05 9.02638997E-05 E AT STEP 0 : -992.60082 -992.60082 CORR. COEFFICIENT : 0.33019525 0.33019525 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30788 229.10975 -1223.41763 277.48080 DYNA PROP> 21.50145 -993.55817 236.35395 0.74971 -208.93773 DYNA INTERN> 77.91234 110.94705 0.00000 41.25678 46.30447 DYNA EXTERN> -177.54875 -1171.67351 0.00000 -150.61602 0.00000 DYNA PRESS> 0.00000 139.29182 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 -994.61054 236.99114 -1231.60168 287.02615 DYNA PROP> 21.02884 -992.63221 244.03661 1.97833 -182.43481 DYNA INTERN> 77.24429 115.78175 0.00000 46.55791 36.90418 DYNA EXTERN> -170.51626 -1189.51308 0.00000 -148.06047 0.00000 DYNA PRESS> 0.00000 121.62321 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 -994.62823 244.23207 -1238.86031 295.79583 DYNA PROP> 20.94750 -992.53788 251.22016 2.09036 -161.43258 DYNA INTERN> 79.93415 111.80068 0.00000 37.83477 33.66972 DYNA EXTERN> -176.89965 -1177.28652 0.00000 -147.91346 0.00000 DYNA PRESS> 0.00000 107.62172 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> 454200 908.40000 -994.62823 244.23207 -1238.86031 295.79583 DYNA PROP> 20.94750 -991.50996 251.22016 3.11828 -161.43258 DYNA INTERN> 79.93415 111.80068 0.00000 37.83477 33.66972 DYNA EXTERN> -176.89965 -1177.28652 0.00000 -147.91346 0.00000 DYNA PRESS> 0.00000 107.62172 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 -995.42176 261.09442 -1256.51618 316.21826 DYNA PROP> 19.65864 -992.42928 267.30917 2.99248 124.63240 DYNA INTERN> 70.12282 104.65399 0.00000 39.64966 35.67068 DYNA EXTERN> -192.03281 -1167.14024 0.00000 -147.44028 0.00000 DYNA PRESS> 0.00000 -83.08827 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 -993.72812 230.04430 -1223.77243 278.61266 DYNA PROP> 22.08586 -992.44725 237.89942 1.28088 966.63601 DYNA INTERN> 85.61435 113.61787 0.00000 42.83918 45.25075 DYNA EXTERN> -187.83291 -1172.40090 0.00000 -150.86076 0.00000 DYNA PRESS> 0.00000 -644.42400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.72812 230.04430 -1223.77243 278.61266 DYNA PROP> 22.08586 -990.41674 237.89942 3.31138 966.63601 DYNA INTERN> 85.61435 113.61787 0.00000 42.83918 45.25075 DYNA EXTERN> -187.83291 -1172.40090 0.00000 -150.86076 0.00000 DYNA PRESS> 0.00000 -644.42400 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 -994.88640 228.85646 -1223.74286 277.17403 DYNA PROP> 20.48429 -992.31454 235.53362 2.57186 304.14601 DYNA INTERN> 77.47247 114.08097 0.00000 40.51694 40.82374 DYNA EXTERN> -173.35516 -1175.80293 0.00000 -147.47889 0.00000 DYNA PRESS> 0.00000 -202.76400 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 -994.38084 244.97158 -1239.35242 296.69148 DYNA PROP> 21.55403 -992.53118 252.25583 1.84966 -246.39979 DYNA INTERN> 87.67331 118.24062 0.00000 41.05838 33.70782 DYNA EXTERN> -179.69502 -1191.31667 0.00000 -149.02087 0.00000 DYNA PRESS> 0.00000 164.26653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38084 244.97158 -1239.35242 296.69148 DYNA PROP> 21.55403 -992.35283 252.25583 2.02801 -246.39979 DYNA INTERN> 87.67331 118.24062 0.00000 41.05838 33.70782 DYNA EXTERN> -179.69502 -1191.31667 0.00000 -149.02087 0.00000 DYNA PRESS> 0.00000 164.26653 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 -994.94739 242.28508 -1237.23247 293.43778 DYNA PROP> 20.75557 -992.45276 249.29424 2.49463 282.95348 DYNA INTERN> 69.98787 124.66750 0.00000 55.27678 38.17207 DYNA EXTERN> -186.91101 -1187.86160 0.00000 -150.56407 0.00000 DYNA PRESS> 0.00000 -188.63565 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 -994.84876 246.48062 -1241.32938 298.51910 DYNA PROP> 21.73983 -992.54399 253.37830 2.30477 101.59326 DYNA INTERN> 79.78187 117.62752 0.00000 41.05639 31.93468 DYNA EXTERN> -168.92642 -1189.58614 0.00000 -153.21728 0.00000 DYNA PRESS> 0.00000 -67.72884 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> 454800 909.60000 -994.84876 246.48062 -1241.32938 298.51910 DYNA PROP> 21.73983 -991.24596 253.37830 3.60280 101.59326 DYNA INTERN> 79.78187 117.62752 0.00000 41.05639 31.93468 DYNA EXTERN> -168.92642 -1189.58614 0.00000 -153.21728 0.00000 DYNA PRESS> 0.00000 -67.72884 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 -994.70993 238.85315 -1233.56308 289.28129 DYNA PROP> 21.54273 -992.62936 245.79932 2.08057 74.59695 DYNA INTERN> 82.71828 94.95258 0.00000 48.42652 38.40633 DYNA EXTERN> -170.87367 -1173.75797 0.00000 -153.43516 0.00000 DYNA PRESS> 0.00000 -49.73130 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 -994.34850 242.26841 -1236.61690 293.41759 DYNA PROP> 22.30463 -992.60357 249.82174 1.74492 482.46667 DYNA INTERN> 91.91671 111.74646 0.00000 32.95272 40.41363 DYNA EXTERN> -182.41311 -1180.94690 0.00000 -150.28641 0.00000 DYNA PRESS> 0.00000 -321.64445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.78314 245.35043 -1240.13357 297.15031 AVER PROP> 20.91127 -992.49752 252.20812 2.28562 257.68324 AVER INTERN> 78.46845 113.52498 0.00000 43.15097 36.85358 AVER EXTERN> -183.29460 -1178.65395 0.00000 -150.18301 0.00000 AVER PRESS> 0.00000 -171.78882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 910.00000 0.35367 8.26108 8.48557 10.00521 FLUC PROP> 0.63604 0.08364 8.06695 0.37866 283.35627 FLUC INTERN> 6.21884 7.00352 0.00000 5.53734 4.37830 FLUC EXTERN> 6.85064 8.00276 0.00000 2.14218 0.00000 FLUC PRESS> 0.00000 188.90418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.54211679E-05 -4.54211679E-05 E AT STEP 0 : -992.47479 -992.47479 CORR. COEFFICIENT : -0.15677173 -0.15677173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.34850 242.26841 -1236.61690 293.41759 DYNA PROP> 22.30463 -994.05829 249.82174 0.29020 482.46667 DYNA INTERN> 91.91671 111.74646 0.00000 32.95272 40.41363 DYNA EXTERN> -182.41311 -1180.94690 0.00000 -150.28641 0.00000 DYNA PRESS> 0.00000 -321.64445 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 -994.59015 245.47689 -1240.06704 297.30347 DYNA PROP> 21.34228 -992.60988 252.61562 1.98028 513.18376 DYNA INTERN> 81.21697 110.41256 0.00000 38.84059 44.85767 DYNA EXTERN> -180.62032 -1184.95769 0.00000 -149.81681 0.00000 DYNA PRESS> 0.00000 -342.12251 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 -994.22958 231.77344 -1226.00302 280.70687 DYNA PROP> 21.44105 -992.54324 239.06526 1.68633 628.83387 DYNA INTERN> 84.06593 103.80580 0.00000 52.26489 38.78432 DYNA EXTERN> -181.23299 -1176.59611 0.00000 -147.09487 0.00000 DYNA PRESS> 0.00000 -419.22258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.22958 231.77344 -1226.00302 280.70687 DYNA PROP> 21.44105 -993.84660 239.06526 0.38298 628.83387 DYNA INTERN> 84.06593 103.80580 0.00000 52.26489 38.78432 DYNA EXTERN> -181.23299 -1176.59611 0.00000 -147.09487 0.00000 DYNA PRESS> 0.00000 -419.22258 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 -994.36128 240.62649 -1234.98777 291.42903 DYNA PROP> 21.07420 -992.47163 247.92805 1.88965 526.85477 DYNA INTERN> 81.09459 130.96829 0.00000 46.35557 35.09315 DYNA EXTERN> -182.46476 -1199.41497 0.00000 -146.61964 0.00000 DYNA PRESS> 0.00000 -351.23652 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 -994.44180 230.89107 -1225.33288 279.63820 DYNA PROP> 21.28960 -992.31413 238.02151 2.12767 253.90247 DYNA INTERN> 76.44212 116.81954 0.00000 44.38825 36.17408 DYNA EXTERN> -175.27254 -1179.37803 0.00000 -144.50630 0.00000 DYNA PRESS> 0.00000 -169.26831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44180 230.89107 -1225.33288 279.63820 DYNA PROP> 21.28960 -992.04999 238.02151 2.39181 253.90247 DYNA INTERN> 76.44212 116.81954 0.00000 44.38825 36.17408 DYNA EXTERN> -175.27254 -1179.37803 0.00000 -144.50630 0.00000 DYNA PRESS> 0.00000 -169.26831 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 -995.19484 252.19061 -1247.38546 305.43463 DYNA PROP> 20.72063 -992.47169 258.68044 2.72315 592.83464 DYNA INTERN> 79.90811 116.65699 0.00000 42.07924 29.38058 DYNA EXTERN> -185.50181 -1178.66701 0.00000 -151.24156 0.00000 DYNA PRESS> 0.00000 -395.22309 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 -994.54194 240.07767 -1234.61961 290.76433 DYNA PROP> 20.83840 -992.53762 247.09234 2.00432 -141.37271 DYNA INTERN> 81.33026 115.98758 0.00000 46.65656 34.83539 DYNA EXTERN> -176.66375 -1186.47868 0.00000 -150.28696 0.00000 DYNA PRESS> 0.00000 94.24847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54194 240.07767 -1234.61961 290.76433 DYNA PROP> 20.83840 -992.60751 247.09234 1.93443 -141.37271 DYNA INTERN> 81.33026 115.98758 0.00000 46.65656 34.83539 DYNA EXTERN> -176.66375 -1186.47868 0.00000 -150.28696 0.00000 DYNA PRESS> 0.00000 94.24847 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 -994.82115 241.90830 -1236.72945 292.98146 DYNA PROP> 20.20808 -992.55217 248.59581 2.26898 249.30896 DYNA INTERN> 70.88188 119.49794 0.00000 49.94442 33.77347 DYNA EXTERN> -174.50220 -1184.87647 0.00000 -151.44850 0.00000 DYNA PRESS> 0.00000 -166.20598 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 -995.07928 263.09810 -1258.17738 318.64498 DYNA PROP> 20.59183 -992.61983 269.82996 2.45945 305.25814 DYNA INTERN> 73.71527 110.61401 0.00000 41.56290 29.66835 DYNA EXTERN> -181.79400 -1181.55322 0.00000 -150.39069 0.00000 DYNA PRESS> 0.00000 -203.50543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455800 911.60000 -995.07928 263.09810 -1258.17738 318.64498 DYNA PROP> 20.59183 -993.90690 269.82996 1.17237 305.25814 DYNA INTERN> 73.71527 110.61401 0.00000 41.56290 29.66835 DYNA EXTERN> -181.79400 -1181.55322 0.00000 -150.39069 0.00000 DYNA PRESS> 0.00000 -203.50543 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 -995.30267 259.39908 -1254.70174 314.16499 DYNA PROP> 19.85221 -992.56758 265.84479 2.73509 356.12368 DYNA INTERN> 72.00107 108.10731 0.00000 44.29692 35.63194 DYNA EXTERN> -179.70534 -1184.51574 0.00000 -150.51792 0.00000 DYNA PRESS> 0.00000 -237.41578 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 -994.28083 227.34360 -1221.62443 275.34177 DYNA PROP> 21.74397 -992.63414 234.71385 1.64669 417.16058 DYNA INTERN> 97.59952 116.85839 0.00000 49.48904 36.98509 DYNA EXTERN> -198.36566 -1171.17364 0.00000 -153.01719 0.00000 DYNA PRESS> 0.00000 -278.10705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.78599 244.25226 -1239.03825 295.82028 AVER PROP> 20.86027 -992.50360 251.09803 2.28239 246.34958 AVER INTERN> 79.30983 113.88537 0.00000 44.31731 35.63364 AVER EXTERN> -178.57777 -1184.41554 0.00000 -149.19108 0.00000 AVER PRESS> 0.00000 -164.23306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 912.00000 0.37699 8.45035 8.69573 10.23444 FLUC PROP> 0.61285 0.10119 8.25161 0.39870 248.54812 FLUC INTERN> 5.98679 7.67536 0.00000 4.95300 4.14483 FLUC EXTERN> 6.39912 7.59650 0.00000 2.27991 0.00000 FLUC PRESS> 0.00000 165.69875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24672938E-04 -1.24672938E-04 E AT STEP 0 : -992.44120 -992.44120 CORR. COEFFICIENT : -0.35565569 -0.35565569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28083 227.34360 -1221.62443 275.34177 DYNA PROP> 21.74397 -992.78151 234.71385 1.49932 417.16058 DYNA INTERN> 97.59952 116.85839 0.00000 49.48904 36.98509 DYNA EXTERN> -198.36566 -1171.17364 0.00000 -153.01719 0.00000 DYNA PRESS> 0.00000 -278.10705 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 -994.42638 249.55934 -1243.98572 302.24783 DYNA PROP> 21.63721 -992.59885 256.90414 1.82753 127.48491 DYNA INTERN> 83.73644 106.39784 0.00000 39.71517 38.40921 DYNA EXTERN> -178.54425 -1180.37838 0.00000 -153.32174 0.00000 DYNA PRESS> 0.00000 -84.98994 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 -995.07559 238.63992 -1233.71551 289.02304 DYNA PROP> 20.69215 -992.66387 245.51498 2.41172 574.29561 DYNA INTERN> 76.63751 118.38356 0.00000 40.30891 42.82232 DYNA EXTERN> -182.15295 -1179.48625 0.00000 -150.22861 0.00000 DYNA PRESS> 0.00000 -382.86374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.07559 238.63992 -1233.71551 289.02304 DYNA PROP> 20.69215 -992.98165 245.51498 2.09394 574.29561 DYNA INTERN> 76.63751 118.38356 0.00000 40.30891 42.82232 DYNA EXTERN> -182.15295 -1179.48625 0.00000 -150.22861 0.00000 DYNA PRESS> 0.00000 -382.86374 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 -994.92532 252.88763 -1247.81295 306.27880 DYNA PROP> 20.53709 -992.56685 259.70864 2.35847 930.70189 DYNA INTERN> 86.81777 101.22365 0.00000 41.89673 38.78166 DYNA EXTERN> -184.89189 -1182.40765 0.00000 -149.23322 0.00000 DYNA PRESS> 0.00000 -620.46793 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 -995.08325 256.42629 -1251.50954 310.56457 DYNA PROP> 19.81472 -992.42719 263.06345 2.65606 658.63972 DYNA INTERN> 73.43367 113.51848 0.00000 43.16537 36.74490 DYNA EXTERN> -178.25137 -1194.16066 0.00000 -145.95994 0.00000 DYNA PRESS> 0.00000 -439.09315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.08325 256.42629 -1251.50954 310.56457 DYNA PROP> 19.81472 -993.49029 263.06345 1.59296 658.63972 DYNA INTERN> 73.43367 113.51848 0.00000 43.16537 36.74490 DYNA EXTERN> -178.25137 -1194.16066 0.00000 -145.95994 0.00000 DYNA PRESS> 0.00000 -439.09315 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 -994.39655 240.12427 -1234.52082 290.82077 DYNA PROP> 21.04902 -992.54792 247.31196 1.84863 443.99872 DYNA INTERN> 75.89088 115.39383 0.00000 38.94871 40.80192 DYNA EXTERN> -169.17699 -1188.82456 0.00000 -147.55460 0.00000 DYNA PRESS> 0.00000 -295.99914 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 -994.93996 235.83585 -1230.77581 285.62695 DYNA PROP> 21.01633 -992.36187 242.28638 2.57809 80.55811 DYNA INTERN> 72.63908 117.09477 0.00000 43.86464 38.49190 DYNA EXTERN> -176.26896 -1178.58029 0.00000 -148.01695 0.00000 DYNA PRESS> 0.00000 -53.70540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93996 235.83585 -1230.77581 285.62695 DYNA PROP> 21.01633 -991.27813 242.28638 3.66183 80.55811 DYNA INTERN> 72.63908 117.09477 0.00000 43.86464 38.49190 DYNA EXTERN> -176.26896 -1178.58029 0.00000 -148.01695 0.00000 DYNA PRESS> 0.00000 -53.70540 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 -995.52766 248.36525 -1243.89291 300.80164 DYNA PROP> 19.70359 -992.44087 254.16852 3.08679 932.69856 DYNA INTERN> 75.16852 111.50616 0.00000 40.14620 41.69623 DYNA EXTERN> -179.10574 -1184.38708 0.00000 -148.91720 0.00000 DYNA PRESS> 0.00000 -621.79904 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 -993.66880 227.50002 -1221.16882 275.53121 DYNA PROP> 21.90867 -992.56791 235.05024 1.10089 -17.43828 DYNA INTERN> 71.34874 120.37118 0.00000 42.53709 52.88260 DYNA EXTERN> -171.85273 -1191.16381 0.00000 -145.29189 0.00000 DYNA PRESS> 0.00000 11.62552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.66880 227.50002 -1221.16882 275.53121 DYNA PROP> 21.90867 -991.01388 235.05024 2.65492 -17.43828 DYNA INTERN> 71.34874 120.37118 0.00000 42.53709 52.88260 DYNA EXTERN> -171.85273 -1191.16381 0.00000 -145.29189 0.00000 DYNA PRESS> 0.00000 11.62552 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 -994.80082 246.10965 -1240.91047 298.06982 DYNA PROP> 20.31336 -992.57771 252.75361 2.22311 860.51864 DYNA INTERN> 73.95194 122.86243 0.00000 45.01725 38.93881 DYNA EXTERN> -196.43791 -1175.76950 0.00000 -149.47349 0.00000 DYNA PRESS> 0.00000 -573.67909 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 -994.89021 245.95612 -1240.84633 297.88388 DYNA PROP> 20.28407 -992.57838 252.49545 2.31183 692.42559 DYNA INTERN> 76.62495 111.35624 0.00000 43.46498 32.11118 DYNA EXTERN> -185.05526 -1164.97402 0.00000 -154.37441 0.00000 DYNA PRESS> 0.00000 -461.61706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.80241 244.50320 -1239.30561 296.12420 AVER PROP> 20.74662 -992.53676 251.29649 2.26566 251.94055 AVER INTERN> 77.28802 114.45119 0.00000 41.91454 37.06327 AVER EXTERN> -177.81770 -1183.20223 0.00000 -149.00271 0.00000 AVER PRESS> 0.00000 -167.96036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 914.00000 0.36284 8.33461 8.56873 10.09426 FLUC PROP> 0.61129 0.07241 8.12746 0.38540 275.48606 FLUC INTERN> 5.95791 7.25842 0.00000 4.25915 4.38123 FLUC EXTERN> 7.56401 6.31772 0.00000 2.48582 0.00000 FLUC PRESS> 0.00000 183.65737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.01777183E-05 6.01777183E-05 E AT STEP 0 : -992.56688 -992.56688 CORR. COEFFICIENT : 0.23989808 0.23989808 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.89021 245.95612 -1240.84633 297.88388 DYNA PROP> 20.28407 -991.42510 252.49545 3.46511 692.42559 DYNA INTERN> 76.62495 111.35624 0.00000 43.46498 32.11118 DYNA EXTERN> -185.05526 -1164.97402 0.00000 -154.37441 0.00000 DYNA PRESS> 0.00000 -461.61706 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 -995.57502 254.05150 -1249.62652 307.68840 DYNA PROP> 19.42421 -992.65176 260.10028 2.92326 231.61753 DYNA INTERN> 73.47410 106.27617 0.00000 35.97536 36.69348 DYNA EXTERN> -168.14537 -1174.84606 0.00000 -159.05420 0.00000 DYNA PRESS> 0.00000 -154.41169 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 -994.35878 239.17498 -1233.53376 289.67105 DYNA PROP> 21.11470 -992.78156 246.42239 1.57722 195.96601 DYNA INTERN> 76.14762 110.43863 0.00000 39.28047 36.23263 DYNA EXTERN> -159.91004 -1179.36955 0.00000 -156.35351 0.00000 DYNA PRESS> 0.00000 -130.64401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35878 239.17498 -1233.53376 289.67105 DYNA PROP> 21.11470 -994.62825 246.42239 -0.26947 195.96601 DYNA INTERN> 76.14762 110.43863 0.00000 39.28047 36.23263 DYNA EXTERN> -159.91004 -1179.36955 0.00000 -156.35351 0.00000 DYNA PRESS> 0.00000 -130.64401 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 -994.80321 243.59348 -1238.39669 295.02242 DYNA PROP> 20.02707 -992.62328 250.28493 2.17993 547.01722 DYNA INTERN> 71.40037 118.97472 0.00000 44.56420 36.11499 DYNA EXTERN> -178.26236 -1177.55291 0.00000 -153.63569 0.00000 DYNA PRESS> 0.00000 -364.67814 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 -994.75459 239.65801 -1234.41260 290.25607 DYNA PROP> 20.80079 -992.54027 246.35540 2.21432 527.29684 DYNA INTERN> 79.98887 111.28378 0.00000 46.18281 45.56233 DYNA EXTERN> -184.40108 -1178.84661 0.00000 -154.18271 0.00000 DYNA PRESS> 0.00000 -351.53123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.75459 239.65801 -1234.41260 290.25607 DYNA PROP> 20.80079 -992.16977 246.35540 2.58482 527.29684 DYNA INTERN> 79.98887 111.28378 0.00000 46.18281 45.56233 DYNA EXTERN> -184.40108 -1178.84661 0.00000 -154.18271 0.00000 DYNA PRESS> 0.00000 -351.53123 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 -995.17631 255.42563 -1250.60194 309.35264 DYNA PROP> 20.29969 -992.36015 261.75812 2.81616 -188.78461 DYNA INTERN> 69.40283 102.71416 0.00000 43.76807 39.37645 DYNA EXTERN> -168.93042 -1186.94457 0.00000 -149.98847 0.00000 DYNA PRESS> 0.00000 125.85641 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 -994.56620 247.86899 -1242.43519 300.20060 DYNA PROP> 21.88253 -992.51767 254.81491 2.04854 113.59821 DYNA INTERN> 90.29179 96.97340 0.00000 37.54752 42.09066 DYNA EXTERN> -179.79926 -1177.86759 0.00000 -151.67170 0.00000 DYNA PRESS> 0.00000 -75.73214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56620 247.86899 -1242.43519 300.20060 DYNA PROP> 21.88253 -993.24193 254.81491 1.32427 113.59821 DYNA INTERN> 90.29179 96.97340 0.00000 37.54752 42.09066 DYNA EXTERN> -179.79926 -1177.86759 0.00000 -151.67170 0.00000 DYNA PRESS> 0.00000 -75.73214 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 -994.61870 243.37438 -1237.99307 294.75706 DYNA PROP> 21.21049 -992.52010 250.29116 2.09860 181.92932 DYNA INTERN> 77.11053 106.18514 0.00000 45.99164 39.99528 DYNA EXTERN> -178.54731 -1175.61745 0.00000 -153.11092 0.00000 DYNA PRESS> 0.00000 -121.28621 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 -994.40923 239.15657 -1233.56580 289.64876 DYNA PROP> 21.42764 -992.57372 246.42704 1.83551 446.64171 DYNA INTERN> 83.29172 113.99626 0.00000 43.13576 40.68680 DYNA EXTERN> -181.16745 -1181.45457 0.00000 -152.05432 0.00000 DYNA PRESS> 0.00000 -297.76114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.40923 239.15657 -1233.56580 289.64876 DYNA PROP> 21.42764 -994.39014 246.42704 0.01908 446.64171 DYNA INTERN> 83.29172 113.99626 0.00000 43.13576 40.68680 DYNA EXTERN> -181.16745 -1181.45457 0.00000 -152.05432 0.00000 DYNA PRESS> 0.00000 -297.76114 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 -994.84329 246.42528 -1241.26857 298.45208 DYNA PROP> 21.08073 -992.51904 253.15806 2.32426 454.61459 DYNA INTERN> 83.52961 104.31725 0.00000 38.50491 34.61688 DYNA EXTERN> -179.09758 -1169.40208 0.00000 -153.73755 0.00000 DYNA PRESS> 0.00000 -303.07639 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 -995.25171 241.96827 -1237.21998 293.05409 DYNA PROP> 20.34824 -992.42025 248.47399 2.83145 686.64706 DYNA INTERN> 79.07494 109.33290 0.00000 43.67629 41.01716 DYNA EXTERN> -187.24719 -1170.12946 0.00000 -152.94461 0.00000 DYNA PRESS> 0.00000 -457.76471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.80015 243.83501 -1238.63516 295.31494 AVER PROP> 20.76512 -992.54161 250.61171 2.25854 255.45992 AVER INTERN> 77.12666 110.50213 0.00000 41.33012 37.87614 AVER EXTERN> -175.56517 -1176.21701 0.00000 -153.68803 0.00000 AVER PRESS> 0.00000 -170.30661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 916.00000 0.36067 7.91823 8.12604 9.58997 FLUC PROP> 0.58855 0.10155 7.70356 0.38376 269.65819 FLUC INTERN> 5.87961 6.22170 0.00000 4.01484 4.42142 FLUC EXTERN> 8.13977 7.17771 0.00000 2.39526 0.00000 FLUC PRESS> 0.00000 179.77213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31415814E-04 2.31415814E-04 E AT STEP 0 : -992.65743 -992.65743 CORR. COEFFICIENT : 0.65783173 0.65783173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.25171 241.96827 -1237.21998 293.05409 DYNA PROP> 20.34824 -993.26398 248.47399 1.98773 686.64706 DYNA INTERN> 79.07494 109.33290 0.00000 43.67629 41.01716 DYNA EXTERN> -187.24719 -1170.12946 0.00000 -152.94461 0.00000 DYNA PRESS> 0.00000 -457.76471 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 -995.12266 252.84001 -1247.96266 306.22113 DYNA PROP> 20.79333 -992.49408 259.55707 2.62858 -442.82292 DYNA INTERN> 74.71783 104.10967 0.00000 45.17861 44.69984 DYNA EXTERN> -167.22301 -1199.02106 0.00000 -150.42454 0.00000 DYNA PRESS> 0.00000 295.21528 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 -994.70587 241.32179 -1236.02765 292.27111 DYNA PROP> 21.55943 -992.49127 248.59908 2.21459 249.66249 DYNA INTERN> 90.75534 102.40942 0.00000 41.46329 36.74664 DYNA EXTERN> -173.83480 -1182.35481 0.00000 -151.21274 0.00000 DYNA PRESS> 0.00000 -166.44166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.70587 241.32179 -1236.02765 292.27111 DYNA PROP> 21.55943 -991.96533 248.59908 2.74053 249.66249 DYNA INTERN> 90.75534 102.40942 0.00000 41.46329 36.74664 DYNA EXTERN> -173.83480 -1182.35481 0.00000 -151.21274 0.00000 DYNA PRESS> 0.00000 -166.44166 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 -994.84744 239.28443 -1234.13188 289.80362 DYNA PROP> 21.68832 -992.51392 246.49266 2.33353 504.49330 DYNA INTERN> 90.06061 116.36558 0.00000 42.81312 35.07278 DYNA EXTERN> -175.14581 -1187.77510 0.00000 -155.52305 0.00000 DYNA PRESS> 0.00000 -336.32886 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 -994.24197 238.15204 -1232.39401 288.43215 DYNA PROP> 22.55610 -992.58944 245.90151 1.65253 -230.45062 DYNA INTERN> 87.94123 111.08676 0.00000 44.26388 32.02277 DYNA EXTERN> -173.51781 -1179.69129 0.00000 -154.49954 0.00000 DYNA PRESS> 0.00000 153.63375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.24197 238.15204 -1232.39401 288.43215 DYNA PROP> 22.55610 -989.51012 245.90151 4.73184 -230.45062 DYNA INTERN> 87.94123 111.08676 0.00000 44.26388 32.02277 DYNA EXTERN> -173.51781 -1179.69129 0.00000 -154.49954 0.00000 DYNA PRESS> 0.00000 153.63375 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 -994.79447 241.43799 -1236.23247 292.41185 DYNA PROP> 21.48243 -992.52085 248.55749 2.27362 -86.57784 DYNA INTERN> 82.36711 119.57624 0.00000 38.85911 43.31417 DYNA EXTERN> -185.97356 -1179.91566 0.00000 -154.45988 0.00000 DYNA PRESS> 0.00000 57.71856 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 -994.33212 232.01494 -1226.34706 280.99935 DYNA PROP> 22.66957 -992.53759 239.57060 1.79453 468.56195 DYNA INTERN> 97.90500 120.66112 0.00000 42.49412 28.91753 DYNA EXTERN> -185.12539 -1176.56371 0.00000 -154.63573 0.00000 DYNA PRESS> 0.00000 -312.37463 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> 458600 917.20000 -994.33212 232.01494 -1226.34706 280.99935 DYNA PROP> 22.66957 -990.88046 239.57060 3.45166 468.56195 DYNA INTERN> 97.90500 120.66112 0.00000 42.49412 28.91753 DYNA EXTERN> -185.12539 -1176.56371 0.00000 -154.63573 0.00000 DYNA PRESS> 0.00000 -312.37463 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 -994.75881 241.76837 -1236.52719 292.81198 DYNA PROP> 21.35453 -992.47405 248.99077 2.28476 288.20011 DYNA INTERN> 86.01488 115.87461 0.00000 39.25620 42.88566 DYNA EXTERN> -179.21548 -1188.63257 0.00000 -152.71049 0.00000 DYNA PRESS> 0.00000 -192.13340 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 -994.49761 244.40310 -1238.90071 296.00297 DYNA PROP> 22.06351 -992.43056 251.70233 2.06705 -238.44903 DYNA INTERN> 92.10223 105.64979 0.00000 36.33778 39.13545 DYNA EXTERN> -179.58159 -1182.58618 0.00000 -149.95817 0.00000 DYNA PRESS> 0.00000 158.96602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458800 917.60000 -994.49761 244.40310 -1238.90071 296.00297 DYNA PROP> 22.06351 -992.00522 251.70233 2.49239 -238.44903 DYNA INTERN> 92.10223 105.64979 0.00000 36.33778 39.13545 DYNA EXTERN> -179.58159 -1182.58618 0.00000 -149.95817 0.00000 DYNA PRESS> 0.00000 158.96602 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 -994.74782 256.85636 -1251.60418 311.08544 DYNA PROP> 21.23962 -992.47273 263.97886 2.27509 310.85325 DYNA INTERN> 74.34549 107.27065 0.00000 39.67810 39.71032 DYNA EXTERN> -186.21266 -1175.69008 0.00000 -150.70600 0.00000 DYNA PRESS> 0.00000 -207.23550 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 -994.94032 241.82567 -1236.76599 292.88138 DYNA PROP> 20.83931 -992.43513 248.70671 2.50519 486.35747 DYNA INTERN> 81.48526 108.26914 0.00000 47.02614 36.09711 DYNA EXTERN> -190.86201 -1167.31015 0.00000 -151.47148 0.00000 DYNA PRESS> 0.00000 -324.23831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.86072 244.35028 -1239.21100 295.93900 AVER PROP> 21.31962 -992.50031 251.43081 2.36040 257.01752 AVER INTERN> 81.84579 112.15341 0.00000 43.01703 36.12814 AVER EXTERN> -178.66716 -1180.93507 0.00000 -152.75314 0.00000 AVER PRESS> 0.00000 -171.34501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 918.00000 0.38902 8.23501 8.49510 9.97363 FLUC PROP> 0.65521 0.05994 7.98583 0.42052 264.60994 FLUC INTERN> 6.25042 7.40873 0.00000 3.85009 4.29352 FLUC EXTERN> 7.84052 6.82089 0.00000 1.88622 0.00000 FLUC PRESS> 0.00000 176.40663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.73464933E-05 6.73464933E-05 E AT STEP 0 : -992.53402 -992.53402 CORR. COEFFICIENT : 0.32431850 0.32431850 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.94032 241.82567 -1236.76599 292.88138 DYNA PROP> 20.83931 -991.46047 248.70671 3.47985 486.35747 DYNA INTERN> 81.48526 108.26914 0.00000 47.02614 36.09711 DYNA EXTERN> -190.86201 -1167.31015 0.00000 -151.47148 0.00000 DYNA PRESS> 0.00000 -324.23831 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 -994.32175 250.41964 -1244.74140 303.28976 DYNA PROP> 21.47807 -992.48459 257.80036 1.83716 150.48082 DYNA INTERN> 80.50117 120.82994 0.00000 40.48216 21.91178 DYNA EXTERN> -180.72443 -1181.47677 0.00000 -146.26525 0.00000 DYNA PRESS> 0.00000 -100.32055 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 -994.86712 240.47546 -1235.34258 291.24610 DYNA PROP> 20.38372 -992.32000 247.25292 2.54712 103.43332 DYNA INTERN> 76.81992 110.33786 0.00000 43.36104 39.14047 DYNA EXTERN> -180.48255 -1177.39080 0.00000 -147.12851 0.00000 DYNA PRESS> 0.00000 -68.95554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.86712 240.47546 -1235.34258 291.24610 DYNA PROP> 20.38372 -991.84991 247.25292 3.01721 103.43332 DYNA INTERN> 76.81992 110.33786 0.00000 43.36104 39.14047 DYNA EXTERN> -180.48255 -1177.39080 0.00000 -147.12851 0.00000 DYNA PRESS> 0.00000 -68.95554 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 -995.03262 254.53316 -1249.56578 308.27175 DYNA PROP> 20.71086 -992.39807 261.34643 2.63455 412.08372 DYNA INTERN> 83.98927 103.52216 0.00000 46.64622 29.56537 DYNA EXTERN> -184.95000 -1178.95399 0.00000 -149.38480 0.00000 DYNA PRESS> 0.00000 -274.72248 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 -995.00711 238.64796 -1233.65507 289.03277 DYNA PROP> 20.29544 -992.41535 245.37544 2.59175 45.34933 DYNA INTERN> 80.63154 114.67982 0.00000 41.50540 41.47341 DYNA EXTERN> -189.94969 -1170.90722 0.00000 -151.08833 0.00000 DYNA PRESS> 0.00000 -30.23289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.00711 238.64796 -1233.65507 289.03277 DYNA PROP> 20.29544 -992.08509 245.37544 2.92201 45.34933 DYNA INTERN> 80.63154 114.67982 0.00000 41.50540 41.47341 DYNA EXTERN> -189.94969 -1170.90722 0.00000 -151.08833 0.00000 DYNA PRESS> 0.00000 -30.23289 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 -995.01314 250.16576 -1245.17891 302.98228 DYNA PROP> 20.63579 -992.58050 256.83979 2.43264 74.61871 DYNA INTERN> 70.25948 115.03735 0.00000 44.43440 43.44624 DYNA EXTERN> -180.71569 -1185.48299 0.00000 -152.15770 0.00000 DYNA PRESS> 0.00000 -49.74580 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 -995.13667 234.37965 -1229.51632 283.86330 DYNA PROP> 20.85796 -992.55871 241.16114 2.57797 305.61255 DYNA INTERN> 78.34025 127.51900 0.00000 44.15210 38.80699 DYNA EXTERN> -187.30560 -1177.42903 0.00000 -153.60004 0.00000 DYNA PRESS> 0.00000 -203.74170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.13667 234.37965 -1229.51632 283.86330 DYNA PROP> 20.85796 -993.92408 241.16114 1.21259 305.61255 DYNA INTERN> 78.34025 127.51900 0.00000 44.15210 38.80699 DYNA EXTERN> -187.30560 -1177.42903 0.00000 -153.60004 0.00000 DYNA PRESS> 0.00000 -203.74170 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 -994.80630 253.02097 -1247.82727 306.44030 DYNA PROP> 20.75139 -992.49087 260.13006 2.31543 416.52000 DYNA INTERN> 81.57657 109.38558 0.00000 41.33423 41.65208 DYNA EXTERN> -176.22871 -1195.77101 0.00000 -149.77601 0.00000 DYNA PRESS> 0.00000 -277.68000 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 -994.57009 244.36649 -1238.93659 295.95864 DYNA PROP> 21.36030 -992.45508 251.65513 2.11501 359.04847 DYNA INTERN> 89.21170 109.53284 0.00000 41.74111 36.29662 DYNA EXTERN> -178.66177 -1186.82893 0.00000 -150.22816 0.00000 DYNA PRESS> 0.00000 -239.36564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.57009 244.36649 -1238.93659 295.95864 DYNA PROP> 21.36030 -995.17143 251.65513 -0.60134 359.04847 DYNA INTERN> 89.21170 109.53284 0.00000 41.74111 36.29662 DYNA EXTERN> -178.66177 -1186.82893 0.00000 -150.22816 0.00000 DYNA PRESS> 0.00000 -239.36564 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 -994.92233 249.18624 -1244.10857 301.79595 DYNA PROP> 21.29073 -992.49778 256.24502 2.42455 113.08912 DYNA INTERN> 74.14711 101.55742 0.00000 41.06709 39.19495 DYNA EXTERN> -175.49271 -1176.42799 0.00000 -148.15443 0.00000 DYNA PRESS> 0.00000 -75.39275 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 -995.09337 246.97406 -1242.06743 299.11672 DYNA PROP> 20.86619 -992.43832 253.85709 2.65505 348.68820 DYNA INTERN> 72.94289 126.30548 0.00000 41.94820 34.95482 DYNA EXTERN> -177.79407 -1190.62212 0.00000 -149.80264 0.00000 DYNA PRESS> 0.00000 -232.45880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.80592 245.19850 -1240.00443 296.96630 AVER PROP> 21.10369 -992.46637 252.21921 2.33956 243.47614 AVER INTERN> 80.92576 113.32202 0.00000 42.40809 35.79052 AVER EXTERN> -183.55588 -1179.13733 0.00000 -149.75760 0.00000 AVER PRESS> 0.00000 -162.31743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 920.00000 0.40686 8.43832 8.70092 10.21987 FLUC PROP> 0.66986 0.08600 8.20012 0.43719 241.85929 FLUC INTERN> 6.22729 6.81044 0.00000 3.59232 4.92174 FLUC EXTERN> 6.72432 6.86130 0.00000 1.89907 0.00000 FLUC PRESS> 0.00000 161.23953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33905949E-04 -1.33905949E-04 E AT STEP 0 : -992.39935 -992.39935 CORR. COEFFICIENT : -0.44947221 -0.44947221 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09337 246.97406 -1242.06743 299.11672 DYNA PROP> 20.86619 -993.79563 253.85709 1.29774 348.68820 DYNA INTERN> 72.94289 126.30548 0.00000 41.94820 34.95482 DYNA EXTERN> -177.79407 -1190.62212 0.00000 -149.80264 0.00000 DYNA PRESS> 0.00000 -232.45880 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 -995.41676 256.49180 -1251.90856 310.64391 DYNA PROP> 20.49815 -992.54878 263.12885 2.86798 410.47388 DYNA INTERN> 84.51468 90.36318 0.00000 40.47099 36.09953 DYNA EXTERN> -171.85315 -1177.60037 0.00000 -153.90342 0.00000 DYNA PRESS> 0.00000 -273.64925 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 -994.79744 238.60700 -1233.40445 288.98317 DYNA PROP> 21.81491 -992.67089 245.90297 2.12655 246.84410 DYNA INTERN> 88.68540 107.44394 0.00000 38.51681 40.27619 DYNA EXTERN> -176.82583 -1180.20108 0.00000 -151.29987 0.00000 DYNA PRESS> 0.00000 -164.56274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79744 238.60700 -1233.40445 288.98317 DYNA PROP> 21.81491 -994.22673 245.90297 0.57072 246.84410 DYNA INTERN> 88.68540 107.44394 0.00000 38.51681 40.27619 DYNA EXTERN> -176.82583 -1180.20108 0.00000 -151.29987 0.00000 DYNA PRESS> 0.00000 -164.56274 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 -994.27926 238.07663 -1232.35589 288.34082 DYNA PROP> 22.00567 -992.50080 246.00834 1.77846 408.68232 DYNA INTERN> 89.56738 119.81006 0.00000 36.04512 34.80633 DYNA EXTERN> -185.52779 -1177.02641 0.00000 -150.03059 0.00000 DYNA PRESS> 0.00000 -272.45488 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 -995.31158 248.38878 -1243.70035 300.83013 DYNA PROP> 20.62255 -992.49859 255.17824 2.81298 335.59576 DYNA INTERN> 73.15032 116.32016 0.00000 32.57339 37.08779 DYNA EXTERN> -165.24774 -1187.47946 0.00000 -150.10482 0.00000 DYNA PRESS> 0.00000 -223.73050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.31158 248.38878 -1243.70035 300.83013 DYNA PROP> 20.62255 -991.44756 255.17824 3.86401 335.59576 DYNA INTERN> 73.15032 116.32016 0.00000 32.57339 37.08779 DYNA EXTERN> -165.24774 -1187.47946 0.00000 -150.10482 0.00000 DYNA PRESS> 0.00000 -223.73050 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 -995.23728 242.66123 -1237.89851 293.89335 DYNA PROP> 20.51846 -992.34512 249.31760 2.89215 506.25615 DYNA INTERN> 73.21911 113.68566 0.00000 38.71652 43.01878 DYNA EXTERN> -180.55869 -1174.88741 0.00000 -151.09247 0.00000 DYNA PRESS> 0.00000 -337.50410 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 -995.20851 246.67972 -1241.88824 298.76025 DYNA PROP> 20.73294 -992.40779 253.59731 2.80072 518.14988 DYNA INTERN> 80.79873 110.65986 0.00000 36.80763 30.57630 DYNA EXTERN> -167.35468 -1184.07620 0.00000 -149.29988 0.00000 DYNA PRESS> 0.00000 -345.43325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.20851 246.67972 -1241.88824 298.76025 DYNA PROP> 20.73294 -992.63590 253.59731 2.57261 518.14988 DYNA INTERN> 80.79873 110.65986 0.00000 36.80763 30.57630 DYNA EXTERN> -167.35468 -1184.07620 0.00000 -149.29988 0.00000 DYNA PRESS> 0.00000 -345.43325 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 -994.90522 244.51046 -1239.41568 296.13300 DYNA PROP> 21.18735 -992.43138 251.84054 2.47384 -112.53610 DYNA INTERN> 81.02191 108.18171 0.00000 43.02304 27.47311 DYNA EXTERN> -166.10799 -1183.35101 0.00000 -149.65646 0.00000 DYNA PRESS> 0.00000 75.02407 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 -995.22991 232.38017 -1227.61008 281.44169 DYNA PROP> 20.81265 -992.45191 239.35519 2.77800 372.86538 DYNA INTERN> 80.14330 129.00491 0.00000 30.25547 37.07569 DYNA EXTERN> -187.66096 -1169.56507 0.00000 -146.86342 0.00000 DYNA PRESS> 0.00000 -248.57692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.22991 232.38017 -1227.61008 281.44169 DYNA PROP> 20.81265 -992.38873 239.35519 2.84117 372.86538 DYNA INTERN> 80.14330 129.00491 0.00000 30.25547 37.07569 DYNA EXTERN> -187.66096 -1169.56507 0.00000 -146.86342 0.00000 DYNA PRESS> 0.00000 -248.57692 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 -994.84205 243.14893 -1237.99098 294.48401 DYNA PROP> 21.66920 -992.44471 250.61167 2.39734 -410.73209 DYNA INTERN> 74.51567 112.37762 0.00000 38.16018 35.09156 DYNA EXTERN> -169.53764 -1181.36513 0.00000 -147.23323 0.00000 DYNA PRESS> 0.00000 273.82140 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 -995.32395 241.87211 -1237.19606 292.93762 DYNA PROP> 21.24864 -992.46252 249.09419 2.86143 -32.34333 DYNA INTERN> 70.13743 120.87627 0.00000 34.59598 37.31120 DYNA EXTERN> -173.22259 -1175.12059 0.00000 -151.77375 0.00000 DYNA PRESS> 0.00000 21.56222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.91487 243.90546 -1238.82033 295.40027 AVER PROP> 21.48881 -992.49822 251.15302 2.41665 256.25703 AVER INTERN> 82.64892 112.27934 0.00000 36.60144 35.04926 AVER EXTERN> -176.21118 -1179.00267 0.00000 -150.18544 0.00000 AVER PRESS> 0.00000 -170.83802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 922.00000 0.39759 8.67648 8.94928 10.50831 FLUC PROP> 0.68080 0.07954 8.42378 0.43016 259.46818 FLUC INTERN> 6.36861 6.97662 0.00000 4.20013 4.18156 FLUC EXTERN> 6.91962 6.09288 0.00000 1.93478 0.00000 FLUC PRESS> 0.00000 172.97879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62788218E-04 1.62788218E-04 E AT STEP 0 : -992.57969 -992.57969 CORR. COEFFICIENT : 0.59084417 0.59084417 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.32395 241.87211 -1237.19606 292.93762 DYNA PROP> 21.24864 -991.41792 249.09419 3.90604 -32.34333 DYNA INTERN> 70.13743 120.87627 0.00000 34.59598 37.31120 DYNA EXTERN> -173.22259 -1175.12059 0.00000 -151.77375 0.00000 DYNA PRESS> 0.00000 21.56222 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 -995.24677 254.05634 -1249.30311 307.69426 DYNA PROP> 21.54422 -992.39154 261.27988 2.85523 362.72810 DYNA INTERN> 90.36177 97.11463 0.00000 41.77218 34.35050 DYNA EXTERN> -180.08564 -1182.88362 0.00000 -149.93294 0.00000 DYNA PRESS> 0.00000 -241.81873 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 -995.36360 250.84194 -1246.20554 303.80122 DYNA PROP> 21.31143 -992.40045 258.01752 2.96315 243.69382 DYNA INTERN> 81.93880 110.09702 0.00000 41.53399 36.51539 DYNA EXTERN> -185.57068 -1182.05815 0.00000 -148.66191 0.00000 DYNA PRESS> 0.00000 -162.46255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.36360 250.84194 -1246.20554 303.80122 DYNA PROP> 21.31143 -993.38891 258.01752 1.97469 243.69382 DYNA INTERN> 81.93880 110.09702 0.00000 41.53399 36.51539 DYNA EXTERN> -185.57068 -1182.05815 0.00000 -148.66191 0.00000 DYNA PRESS> 0.00000 -162.46255 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 -995.01013 259.33958 -1254.34972 314.09294 DYNA PROP> 21.79590 -992.29444 266.96712 2.71569 364.77753 DYNA INTERN> 78.04827 113.61722 0.00000 31.93319 38.00804 DYNA EXTERN> -187.07183 -1182.98892 0.00000 -145.89569 0.00000 DYNA PRESS> 0.00000 -243.18502 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 -994.91543 241.40042 -1236.31585 292.36635 DYNA PROP> 22.10571 -992.34105 248.90046 2.57439 -136.13131 DYNA INTERN> 82.51241 124.26616 0.00000 39.04032 37.63964 DYNA EXTERN> -192.29488 -1179.29640 0.00000 -148.18310 0.00000 DYNA PRESS> 0.00000 90.75421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99194 OLD TEMPERATURE - 292.3663 NEW TEMPERATURE - 287.6744 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8309781 VELOCITY : -3.28232709E-14 -1.17757018E-14 -1.18719166E-02 ANGULAR MOMENTUM : 124.47867 64.990385 -3.48642693E-09 KINETIC ENERGY : 0.24785888 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08125 237.23461 -1236.31585 287.32102 DYNA PROP> 22.10571 -996.57633 244.73330 2.50492 -136.69465 DYNA INTERN> 82.51241 124.26616 0.00000 39.04032 37.63964 DYNA EXTERN> -192.29488 -1179.29640 0.00000 -148.18310 0.00000 DYNA PRESS> 0.00000 91.12977 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 -999.53171 241.61018 -1241.14189 292.62039 DYNA PROP> 21.04496 -996.45506 248.44215 3.07665 503.63509 DYNA INTERN> 83.90368 114.98757 0.00000 38.88462 35.76037 DYNA EXTERN> -180.06399 -1183.91750 0.00000 -150.69665 0.00000 DYNA PRESS> 0.00000 -335.75673 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 -998.53647 244.75565 -1243.29212 296.42996 DYNA PROP> 22.66142 -996.60244 252.63213 1.93403 7.36266 DYNA INTERN> 89.20677 101.56806 0.00000 40.35423 27.67509 DYNA EXTERN> -180.95940 -1167.88323 0.00000 -153.25365 0.00000 DYNA PRESS> 0.00000 -4.90844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.53647 244.75565 -1243.29212 296.42996 DYNA PROP> 22.66142 -995.46049 252.63213 3.07598 7.36266 DYNA INTERN> 89.20677 101.56806 0.00000 40.35423 27.67509 DYNA EXTERN> -180.95940 -1167.88323 0.00000 -153.25365 0.00000 DYNA PRESS> 0.00000 -4.90844 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 -999.17338 243.46911 -1242.64249 294.87179 DYNA PROP> 21.52959 -996.57174 250.57781 2.60164 338.14061 DYNA INTERN> 82.35620 104.03492 0.00000 50.45456 37.45350 DYNA EXTERN> -188.79489 -1175.34674 0.00000 -152.80003 0.00000 DYNA PRESS> 0.00000 -225.42707 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 -999.15466 243.00615 -1242.16081 294.31109 DYNA PROP> 21.21303 -996.53294 250.13543 2.62172 155.18650 DYNA INTERN> 84.50009 100.80769 0.00000 46.14189 30.06018 DYNA EXTERN> -171.21632 -1178.85781 0.00000 -153.59654 0.00000 DYNA PRESS> 0.00000 -103.45767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.15466 243.00615 -1242.16081 294.31109 DYNA PROP> 21.21303 -999.19344 250.13543 -0.03878 155.18650 DYNA INTERN> 84.50009 100.80769 0.00000 46.14189 30.06018 DYNA EXTERN> -171.21632 -1178.85781 0.00000 -153.59654 0.00000 DYNA PRESS> 0.00000 -103.45767 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 -999.09320 242.16458 -1241.25777 293.29184 DYNA PROP> 21.84649 -996.59378 249.42259 2.49941 390.80361 DYNA INTERN> 83.68719 113.62463 0.00000 37.90150 32.23067 DYNA EXTERN> -180.79102 -1172.91801 0.00000 -154.99273 0.00000 DYNA PRESS> 0.00000 -260.53574 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 -998.79082 240.69360 -1239.48441 291.51030 DYNA PROP> 22.10796 -996.69061 248.33732 2.10021 238.38615 DYNA INTERN> 79.46200 109.44475 0.00000 44.26612 32.12859 DYNA EXTERN> -182.02213 -1167.70526 0.00000 -155.05849 0.00000 DYNA PRESS> 0.00000 -158.92410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.36728 245.12667 -1242.49395 296.87930 AVER PROP> 21.75949 -994.88752 252.56863 2.47976 240.99465 AVER INTERN> 84.34511 110.41977 0.00000 40.33667 34.71836 AVER EXTERN> -179.04655 -1182.25099 0.00000 -151.01631 0.00000 AVER PRESS> 0.00000 -160.66310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 924.00000 2.03968 9.09577 8.99941 11.01612 FLUC PROP> 0.69782 2.04402 8.89655 0.44148 255.01229 FLUC INTERN> 6.67843 7.34279 0.00000 4.59895 4.14158 FLUC EXTERN> 6.95867 6.82861 0.00000 2.93315 0.00000 FLUC PRESS> 0.00000 170.00819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.98904790E-03 -5.98904790E-03 E AT STEP 0 : -991.89000 -991.89000 CORR. COEFFICIENT : -0.84582579 -0.84582579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.79082 240.69360 -1239.48441 291.51030 DYNA PROP> 22.10796 -996.30653 248.33732 2.48428 238.38615 DYNA INTERN> 79.46200 109.44475 0.00000 44.26612 32.12859 DYNA EXTERN> -182.02213 -1167.70526 0.00000 -155.05849 0.00000 DYNA PRESS> 0.00000 -158.92410 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 -999.00937 249.24201 -1248.25138 301.86350 DYNA PROP> 21.15742 -996.66898 256.39647 2.34039 572.31945 DYNA INTERN> 70.00628 107.93633 0.00000 44.96765 40.15107 DYNA EXTERN> -194.16724 -1161.48753 0.00000 -155.65795 0.00000 DYNA PRESS> 0.00000 -381.54630 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 -999.25180 245.06163 -1244.31343 296.80054 DYNA PROP> 20.73835 -996.57515 251.87220 2.67664 274.43751 DYNA INTERN> 81.76443 105.32269 0.00000 43.60087 34.22346 DYNA EXTERN> -189.64029 -1165.96999 0.00000 -153.61461 0.00000 DYNA PRESS> 0.00000 -182.95834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03413 OLD TEMPERATURE - 296.8005 NEW TEMPERATURE - 317.4047 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9471682 VELOCITY : -2.57236387E-15 5.78134772E-15 -3.74898590E-03 ANGULAR MOMENTUM : 65.620507 29.330689 -1.41006630E-10 KINETIC ENERGY : 2.47166964E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.27580 262.03763 -1244.31343 317.36061 DYNA PROP> 20.73835 -980.00493 268.85257 2.27087 276.37464 DYNA INTERN> 81.76443 105.32269 0.00000 43.60087 34.22346 DYNA EXTERN> -189.64029 -1165.96999 0.00000 -153.61461 0.00000 DYNA PRESS> 0.00000 -184.24976 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 -981.24505 252.17123 -1233.41628 305.41115 DYNA PROP> 21.90575 -979.18074 259.70435 2.06431 119.82804 DYNA INTERN> 84.68892 112.74584 0.00000 47.21244 33.57923 DYNA EXTERN> -184.06689 -1183.10799 0.00000 -144.46782 0.00000 DYNA PRESS> 0.00000 -79.88536 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 -981.96665 261.75468 -1243.72133 317.01792 DYNA PROP> 21.06274 -979.14938 268.64185 2.81727 314.62846 DYNA INTERN> 80.60819 116.61758 0.00000 37.93141 32.33433 DYNA EXTERN> -180.93112 -1184.07626 0.00000 -146.20546 0.00000 DYNA PRESS> 0.00000 -209.75230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97939 OLD TEMPERATURE - 317.0179 NEW TEMPERATURE - 304.0826 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9347074 VELOCITY : 2.97015666E-15 -9.79904852E-15 2.50280286E-03 ANGULAR MOMENTUM : 1.0631878 -10.803799 3.31113538E-10 KINETIC ENERGY : 1.10158013E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65840 251.06293 -1243.72133 304.06887 DYNA PROP> 21.06274 -990.36354 257.94592 2.29486 313.03658 DYNA INTERN> 80.60819 116.61758 0.00000 37.93141 32.33433 DYNA EXTERN> -180.93112 -1184.07626 0.00000 -146.20546 0.00000 DYNA PRESS> 0.00000 -208.69105 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 -992.79811 253.63397 -1246.43207 307.18271 DYNA PROP> 21.11294 -990.08853 260.68829 2.70958 520.91146 DYNA INTERN> 79.24115 105.43532 0.00000 40.65972 33.50032 DYNA EXTERN> -183.80503 -1172.23820 0.00000 -149.22535 0.00000 DYNA PRESS> 0.00000 -347.27431 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 -992.43524 238.00406 -1230.43930 288.25292 DYNA PROP> 21.83113 -989.99694 245.22747 2.43831 406.55314 DYNA INTERN> 87.62378 112.21639 0.00000 33.50557 33.33719 DYNA EXTERN> -177.18581 -1170.52509 0.00000 -149.41133 0.00000 DYNA PRESS> 0.00000 -271.03542 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> 462600 925.20000 -992.43524 238.00406 -1230.43930 288.25292 DYNA PROP> 21.83113 -990.51799 245.22747 1.91725 406.55314 DYNA INTERN> 87.62378 112.21639 0.00000 33.50557 33.33719 DYNA EXTERN> -177.18581 -1170.52509 0.00000 -149.41133 0.00000 DYNA PRESS> 0.00000 -271.03542 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 -991.90073 250.16242 -1242.06315 302.97823 DYNA PROP> 22.88949 -990.11498 258.06215 1.78575 40.10211 DYNA INTERN> 96.96721 99.79270 0.00000 33.48187 35.32582 DYNA EXTERN> -172.68651 -1185.92247 0.00000 -149.02176 0.00000 DYNA PRESS> 0.00000 -26.73474 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 -992.69038 254.08226 -1246.77264 307.72565 DYNA PROP> 20.82006 -990.05607 260.76835 2.63431 237.10417 DYNA INTERN> 79.27707 106.84465 0.00000 38.14809 36.44386 DYNA EXTERN> -171.55719 -1191.50613 0.00000 -144.42298 0.00000 DYNA PRESS> 0.00000 -158.06945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69038 254.08226 -1246.77264 307.72565 DYNA PROP> 20.82006 -992.53129 260.76835 0.15909 237.10417 DYNA INTERN> 79.27707 106.84465 0.00000 38.14809 36.44386 DYNA EXTERN> -171.55719 -1191.50613 0.00000 -144.42298 0.00000 DYNA PRESS> 0.00000 -158.06945 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 -991.65630 231.67358 -1223.32988 280.58592 DYNA PROP> 22.16286 -990.16383 239.44789 1.49247 324.79130 DYNA INTERN> 81.87993 124.62256 0.00000 47.14390 37.20988 DYNA EXTERN> -182.50311 -1186.59169 0.00000 -145.09135 0.00000 DYNA PRESS> 0.00000 -216.52754 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 -992.07741 228.63105 -1220.70846 276.90103 DYNA PROP> 22.33327 -990.16763 236.03272 1.90978 580.13873 DYNA INTERN> 90.48325 111.92789 0.00000 53.27289 33.09356 DYNA EXTERN> -180.69510 -1178.74603 0.00000 -150.04492 0.00000 DYNA PRESS> 0.00000 -386.75915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.59502 245.85025 -1237.44527 297.75565 AVER PROP> 21.47629 -989.19936 253.03700 2.39566 255.60317 AVER INTERN> 82.35800 109.82924 0.00000 41.51278 35.96150 AVER EXTERN> -180.59126 -1177.57662 0.00000 -148.93891 0.00000 AVER PRESS> 0.00000 -170.40211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 926.00000 5.63016 9.67313 9.05735 11.71538 FLUC PROP> 0.65543 5.63233 9.48095 0.40997 267.67516 FLUC INTERN> 6.61116 6.72647 0.00000 4.86571 3.93937 FLUC EXTERN> 7.50993 8.89776 0.00000 3.98083 0.00000 FLUC PRESS> 0.00000 178.45011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08832462E-03 1.08832462E-03 E AT STEP 0 : -989.74407 -989.74407 CORR. COEFFICIENT : 5.57800964E-02 5.57800964E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.07741 228.63105 -1220.70846 276.90103 DYNA PROP> 22.33327 -989.16717 236.03272 2.91023 580.13873 DYNA INTERN> 90.48325 111.92789 0.00000 53.27289 33.09356 DYNA EXTERN> -180.69510 -1178.74603 0.00000 -150.04492 0.00000 DYNA PRESS> 0.00000 -386.75915 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 -992.87283 251.95078 -1244.82361 305.14416 DYNA PROP> 20.75340 -990.16990 258.53971 2.70293 -154.78620 DYNA INTERN> 77.77279 102.98585 0.00000 44.18516 41.91950 DYNA EXTERN> -188.03656 -1173.93220 0.00000 -149.71814 0.00000 DYNA PRESS> 0.00000 103.19080 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 -992.16151 234.24528 -1226.40680 283.70058 DYNA PROP> 21.07459 -990.22137 241.44138 1.94014 -90.53280 DYNA INTERN> 78.88420 114.57327 0.00000 43.53037 38.37880 DYNA EXTERN> -165.69222 -1185.30472 0.00000 -150.77651 0.00000 DYNA PRESS> 0.00000 60.35520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.16151 234.24528 -1226.40680 283.70058 DYNA PROP> 21.07459 -988.51480 241.44138 3.64672 -90.53280 DYNA INTERN> 78.88420 114.57327 0.00000 43.53037 38.37880 DYNA EXTERN> -165.69222 -1185.30472 0.00000 -150.77651 0.00000 DYNA PRESS> 0.00000 60.35520 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 -993.14674 245.30307 -1238.44982 297.09295 DYNA PROP> 20.03819 -990.18121 251.54161 2.96553 283.19213 DYNA INTERN> 75.09666 106.10034 0.00000 48.38736 29.37483 DYNA EXTERN> -172.74861 -1170.18822 0.00000 -154.47217 0.00000 DYNA PRESS> 0.00000 -188.79475 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 -992.28288 244.34980 -1236.63268 295.93842 DYNA PROP> 21.47522 -990.21105 251.56854 2.07182 257.72886 DYNA INTERN> 75.92963 110.36194 0.00000 49.94891 39.70816 DYNA EXTERN> -177.77766 -1181.79430 0.00000 -153.00936 0.00000 DYNA PRESS> 0.00000 -171.81924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.28288 244.34980 -1236.63268 295.93842 DYNA PROP> 21.47522 -989.30612 251.56854 2.97676 257.72886 DYNA INTERN> 75.92963 110.36194 0.00000 49.94891 39.70816 DYNA EXTERN> -177.77766 -1181.79430 0.00000 -153.00936 0.00000 DYNA PRESS> 0.00000 -171.81924 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 -992.78043 256.94893 -1249.72936 311.19755 DYNA PROP> 21.44862 -990.09764 263.89930 2.68279 183.08087 DYNA INTERN> 85.08352 105.71815 0.00000 33.99475 34.42087 DYNA EXTERN> -177.36066 -1183.06394 0.00000 -148.52205 0.00000 DYNA PRESS> 0.00000 -122.05392 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 -992.12568 237.17964 -1229.30532 287.25446 DYNA PROP> 21.86249 -989.90346 244.45726 2.22222 57.81601 DYNA INTERN> 85.88123 114.18533 0.00000 47.52345 38.04705 DYNA EXTERN> -187.85222 -1180.89691 0.00000 -146.19325 0.00000 DYNA PRESS> 0.00000 -38.54400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.12568 237.17964 -1229.30532 287.25446 DYNA PROP> 21.86249 -989.49693 244.45726 2.62875 57.81601 DYNA INTERN> 85.88123 114.18533 0.00000 47.52345 38.04705 DYNA EXTERN> -187.85222 -1180.89691 0.00000 -146.19325 0.00000 DYNA PRESS> 0.00000 -38.54400 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 -992.00515 227.73229 -1219.73744 275.81252 DYNA PROP> 21.79821 -989.89516 235.03621 2.10999 310.77199 DYNA INTERN> 92.20305 110.15990 0.00000 39.28430 33.93073 DYNA EXTERN> -174.06426 -1177.37641 0.00000 -143.87475 0.00000 DYNA PRESS> 0.00000 -207.18133 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 -991.94494 234.95741 -1226.90236 284.56306 DYNA PROP> 22.10840 -989.91285 242.42266 2.03209 -81.90462 DYNA INTERN> 84.04933 116.17616 0.00000 36.66438 34.72682 DYNA EXTERN> -178.92503 -1170.55596 0.00000 -149.03806 0.00000 DYNA PRESS> 0.00000 54.60308 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> 463800 927.60000 -991.94494 234.95741 -1226.90236 284.56306 DYNA PROP> 22.10840 -987.85099 242.42266 4.09395 -81.90462 DYNA INTERN> 84.04933 116.17616 0.00000 36.66438 34.72682 DYNA EXTERN> -178.92503 -1170.55596 0.00000 -149.03806 0.00000 DYNA PRESS> 0.00000 54.60308 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 -992.51955 248.63091 -1241.15046 301.12338 DYNA PROP> 21.36329 -989.98498 255.57981 2.53457 -313.44291 DYNA INTERN> 78.68580 100.96233 0.00000 41.61071 35.59882 DYNA EXTERN> -159.83360 -1192.50319 0.00000 -145.67133 0.00000 DYNA PRESS> 0.00000 208.96194 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 -992.04072 226.69404 -1218.73476 274.55506 DYNA PROP> 21.59670 -989.99362 234.21279 2.04710 356.87319 DYNA INTERN> 81.49322 110.62364 0.00000 47.27240 41.03684 DYNA EXTERN> -185.31197 -1162.92462 0.00000 -150.92427 0.00000 DYNA PRESS> 0.00000 -237.91546 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 928.00000 -992.42299 245.45557 -1237.87856 297.27765 AVER PROP> 21.29599 -990.07419 252.50490 2.34880 253.44851 AVER INTERN> 81.03300 108.79249 0.00000 45.16535 35.45304 AVER EXTERN> -180.41628 -1178.55369 0.00000 -149.35246 0.00000 AVER PRESS> 0.00000 -168.96567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 928.00000 0.37943 8.99711 9.23924 10.89663 FLUC PROP> 0.61635 0.14094 8.77951 0.39113 267.94778 FLUC INTERN> 6.16222 7.03158 0.00000 4.76361 4.45402 FLUC EXTERN> 7.40146 6.80553 0.00000 3.31106 0.00000 FLUC PRESS> 0.00000 178.63185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.81297717E-04 3.81297717E-04 E AT STEP 0 : -990.26503 -990.26503 CORR. COEFFICIENT : 0.78096957 0.78096957 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.04072 226.69404 -1218.73476 274.55506 DYNA PROP> 21.59670 -991.86543 234.21279 0.17529 356.87319 DYNA INTERN> 81.49322 110.62364 0.00000 47.27240 41.03684 DYNA EXTERN> -185.31197 -1162.92462 0.00000 -150.92427 0.00000 DYNA PRESS> 0.00000 -237.91546 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 -991.88074 256.82798 -1248.70872 311.05107 DYNA PROP> 22.50467 -990.14090 264.75511 1.73984 197.72578 DYNA INTERN> 81.54614 108.54331 0.00000 36.99183 31.55883 DYNA EXTERN> -176.02127 -1177.93836 0.00000 -153.38920 0.00000 DYNA PRESS> 0.00000 -131.81719 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 -992.70408 254.41328 -1247.11736 308.12656 DYNA PROP> 21.55346 -990.00937 261.47509 2.69471 231.86252 DYNA INTERN> 75.49411 109.10749 0.00000 38.12819 34.15520 DYNA EXTERN> -179.78064 -1172.58789 0.00000 -151.63382 0.00000 DYNA PRESS> 0.00000 -154.57502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.70408 254.41328 -1247.11736 308.12656 DYNA PROP> 21.55346 -989.17813 261.47509 3.52595 231.86252 DYNA INTERN> 75.49411 109.10749 0.00000 38.12819 34.15520 DYNA EXTERN> -179.78064 -1172.58789 0.00000 -151.63382 0.00000 DYNA PRESS> 0.00000 -154.57502 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 -991.18889 236.58623 -1227.77513 286.53576 DYNA PROP> 23.24647 -990.15751 244.99740 1.03138 598.28724 DYNA INTERN> 97.28918 109.00400 0.00000 46.83111 38.30345 DYNA EXTERN> -188.72020 -1180.83482 0.00000 -149.64785 0.00000 DYNA PRESS> 0.00000 -398.85816 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 -992.43667 244.57838 -1237.01505 296.21526 DYNA PROP> 22.07638 -990.09044 251.81619 2.34623 274.23464 DYNA INTERN> 88.75034 105.84083 0.00000 43.68829 29.51908 DYNA EXTERN> -180.97602 -1173.70444 0.00000 -150.13314 0.00000 DYNA PRESS> 0.00000 -182.82309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99197 OLD TEMPERATURE - 296.2153 NEW TEMPERATURE - 291.4748 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9664874 VELOCITY : 1.13147142E-14 2.23854875E-14 9.63697809E-04 ANGULAR MOMENTUM : 159.41954 65.077369 -5.29110534E-10 KINETIC ENERGY : 1.63321948E-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> 464400 928.80000 -996.42194 240.59311 -1237.01505 291.38859 DYNA PROP> 22.07638 -994.00765 247.82966 2.41429 273.70156 DYNA INTERN> 88.75034 105.84083 0.00000 43.68829 29.51908 DYNA EXTERN> -180.97602 -1173.70444 0.00000 -150.13314 0.00000 DYNA PRESS> 0.00000 -182.46770 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 -996.40198 251.99475 -1248.39673 305.19742 DYNA PROP> 21.18105 -994.12895 259.03938 2.27304 363.07576 DYNA INTERN> 79.39584 107.04717 0.00000 39.15038 38.64173 DYNA EXTERN> -183.74170 -1180.46100 0.00000 -148.42915 0.00000 DYNA PRESS> 0.00000 -242.05050 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 -995.85465 231.43020 -1227.28486 280.29116 DYNA PROP> 21.95611 -994.22527 238.84051 1.62938 37.59814 DYNA INTERN> 80.35258 111.58729 0.00000 40.71802 39.88081 DYNA EXTERN> -172.08779 -1178.55319 0.00000 -149.18257 0.00000 DYNA PRESS> 0.00000 -25.06543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.85465 231.43020 -1227.28486 280.29116 DYNA PROP> 21.95611 -994.02098 238.84051 1.83368 37.59814 DYNA INTERN> 80.35258 111.58729 0.00000 40.71802 39.88081 DYNA EXTERN> -172.08779 -1178.55319 0.00000 -149.18257 0.00000 DYNA PRESS> 0.00000 -25.06543 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 -997.35973 253.97982 -1251.33955 307.60158 DYNA PROP> 19.86113 -994.21935 260.17259 3.14038 276.16178 DYNA INTERN> 72.01267 101.87826 0.00000 43.92721 36.87246 DYNA EXTERN> -165.98116 -1184.72470 0.00000 -155.32429 0.00000 DYNA PRESS> 0.00000 -184.10785 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 -996.48635 238.36799 -1234.85434 288.69369 DYNA PROP> 21.49350 -994.25518 245.62792 2.23116 602.89613 DYNA INTERN> 86.50512 106.34656 0.00000 39.05654 33.16835 DYNA EXTERN> -163.89997 -1181.04687 0.00000 -154.98406 0.00000 DYNA PRESS> 0.00000 -401.93075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.48635 238.36799 -1234.85434 288.69369 DYNA PROP> 21.49350 -993.94221 245.62792 2.54414 602.89613 DYNA INTERN> 86.50512 106.34656 0.00000 39.05654 33.16835 DYNA EXTERN> -163.89997 -1181.04687 0.00000 -154.98406 0.00000 DYNA PRESS> 0.00000 -401.93075 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 -996.67339 246.73567 -1243.40905 298.82801 DYNA PROP> 21.28707 -994.19303 253.75591 2.48035 208.39682 DYNA INTERN> 79.62000 106.29317 0.00000 41.45528 37.41403 DYNA EXTERN> -162.11757 -1192.99679 0.00000 -153.07718 0.00000 DYNA PRESS> 0.00000 -138.93122 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 -996.86130 252.72896 -1249.59026 306.08664 DYNA PROP> 20.65878 -994.26923 259.31938 2.59207 386.44342 DYNA INTERN> 74.49850 101.68445 0.00000 44.72172 37.16713 DYNA EXTERN> -175.23753 -1177.49437 0.00000 -154.93017 0.00000 DYNA PRESS> 0.00000 -257.62895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.90761 245.00099 -1239.90860 296.72709 AVER PROP> 21.36445 -992.55175 252.06324 2.35586 256.02762 AVER INTERN> 81.60764 107.82635 0.00000 41.14751 35.39387 AVER EXTERN> -175.87234 -1178.00129 0.00000 -152.01035 0.00000 AVER PRESS> 0.00000 -170.68508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 930.00000 2.04840 8.98544 8.90787 10.88250 FLUC PROP> 0.69437 2.03586 8.75218 0.45465 288.72523 FLUC INTERN> 6.32363 7.00372 0.00000 4.06990 4.36229 FLUC EXTERN> 8.41066 6.61161 0.00000 2.39570 0.00000 FLUC PRESS> 0.00000 192.48349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.03458276E-03 -6.03458276E-03 E AT STEP 0 : -989.53145 -989.53145 CORR. COEFFICIENT : -0.85567303 -0.85567303 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86130 252.72896 -1249.59026 306.08664 DYNA PROP> 20.65878 -993.43104 259.31938 3.43025 386.44342 DYNA INTERN> 74.49850 101.68445 0.00000 44.72172 37.16713 DYNA EXTERN> -175.23753 -1177.49437 0.00000 -154.93017 0.00000 DYNA PRESS> 0.00000 -257.62895 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 -996.19584 239.28389 -1235.47973 289.80297 DYNA PROP> 21.59391 -994.25474 246.46642 1.94110 52.37857 DYNA INTERN> 83.01961 108.09695 0.00000 40.72625 39.88105 DYNA EXTERN> -172.64130 -1181.51104 0.00000 -153.05125 0.00000 DYNA PRESS> 0.00000 -34.91905 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 -997.24618 245.44620 -1242.69238 297.26629 DYNA PROP> 20.07465 -994.04170 251.72620 3.20449 359.84362 DYNA INTERN> 74.53992 104.73005 0.00000 37.40029 40.85658 DYNA EXTERN> -171.17113 -1176.96540 0.00000 -152.08269 0.00000 DYNA PRESS> 0.00000 -239.89575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24618 245.44620 -1242.69238 297.26629 DYNA PROP> 20.07465 -994.26638 251.72620 2.97980 359.84362 DYNA INTERN> 74.53992 104.73005 0.00000 37.40029 40.85658 DYNA EXTERN> -171.17113 -1176.96540 0.00000 -152.08269 0.00000 DYNA PRESS> 0.00000 -239.89575 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 -996.68679 249.21428 -1245.90106 301.82991 DYNA PROP> 21.05010 -994.15692 255.99136 2.52987 307.98593 DYNA INTERN> 83.83247 115.45464 0.00000 27.78322 39.06061 DYNA EXTERN> -179.83292 -1181.58294 0.00000 -150.61613 0.00000 DYNA PRESS> 0.00000 -205.32395 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 -997.31925 255.62145 -1252.94069 309.58980 DYNA PROP> 19.65947 -994.13069 261.64344 3.18856 -89.44795 DYNA INTERN> 72.37744 106.41527 0.00000 42.08744 29.72265 DYNA EXTERN> -175.09978 -1178.02481 0.00000 -150.41890 0.00000 DYNA PRESS> 0.00000 59.63197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31925 255.62145 -1252.94069 309.58980 DYNA PROP> 19.65947 -996.47720 261.64344 0.84204 -89.44795 DYNA INTERN> 72.37744 106.41527 0.00000 42.08744 29.72265 DYNA EXTERN> -175.09978 -1178.02481 0.00000 -150.41890 0.00000 DYNA PRESS> 0.00000 59.63197 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 -995.69551 226.83395 -1222.52947 274.72452 DYNA PROP> 22.24686 -994.27298 234.16307 1.42253 824.27736 DYNA INTERN> 86.63167 116.04197 0.00000 42.22303 38.54953 DYNA EXTERN> -159.04345 -1191.86830 0.00000 -155.06391 0.00000 DYNA PRESS> 0.00000 -549.51824 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 -996.36990 242.98373 -1239.35363 294.28393 DYNA PROP> 21.12177 -994.24384 249.65685 2.12607 373.14662 DYNA INTERN> 86.45222 90.44715 0.00000 40.71572 34.00731 DYNA EXTERN> -158.83200 -1176.21823 0.00000 -155.92581 0.00000 DYNA PRESS> 0.00000 -248.76441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.36990 242.98373 -1239.35363 294.28393 DYNA PROP> 21.12177 -994.20139 249.65685 2.16852 373.14662 DYNA INTERN> 86.45222 90.44715 0.00000 40.71572 34.00731 DYNA EXTERN> -158.83200 -1176.21823 0.00000 -155.92581 0.00000 DYNA PRESS> 0.00000 -248.76441 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 -996.37742 251.00859 -1247.38601 304.00305 DYNA PROP> 21.58696 -994.24799 257.94464 2.12943 -118.52520 DYNA INTERN> 79.65002 111.96925 0.00000 30.89456 38.04515 DYNA EXTERN> -181.59757 -1171.02293 0.00000 -155.32450 0.00000 DYNA PRESS> 0.00000 79.01680 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 -996.04016 239.80153 -1235.84169 290.42988 DYNA PROP> 21.86997 -994.18241 247.00376 1.85775 582.54784 DYNA INTERN> 84.06674 112.42467 0.00000 43.45886 33.41026 DYNA EXTERN> -183.07998 -1172.73784 0.00000 -153.38440 0.00000 DYNA PRESS> 0.00000 -388.36523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.04016 239.80153 -1235.84169 290.42988 DYNA PROP> 21.86997 -994.35937 247.00376 1.68079 582.54784 DYNA INTERN> 84.06674 112.42467 0.00000 43.45886 33.41026 DYNA EXTERN> -183.07998 -1172.73784 0.00000 -153.38440 0.00000 DYNA PRESS> 0.00000 -388.36523 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 -995.54711 235.11385 -1230.66095 284.75251 DYNA PROP> 22.58354 -994.22142 242.72157 1.32569 471.78623 DYNA INTERN> 85.17395 117.89428 0.00000 43.20019 35.60472 DYNA EXTERN> -179.52073 -1180.88587 0.00000 -152.12750 0.00000 DYNA PRESS> 0.00000 -314.52415 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 -996.37827 250.09890 -1246.47717 302.90131 DYNA PROP> 20.82274 -994.10850 256.74559 2.26977 7.87761 DYNA INTERN> 77.04628 103.58425 0.00000 37.70794 37.80277 DYNA EXTERN> -182.58646 -1168.90257 0.00000 -151.12939 0.00000 DYNA PRESS> 0.00000 -5.25174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.45666 242.80892 -1239.26558 294.07222 AVER PROP> 21.00389 -994.19226 249.60189 2.26440 253.33142 AVER INTERN> 80.21027 107.53485 0.00000 40.43589 36.80786 AVER EXTERN> -173.28872 -1178.04447 0.00000 -152.92126 0.00000 AVER PRESS> 0.00000 -168.88762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 932.00000 0.37479 7.98492 8.22648 9.67074 FLUC PROP> 0.67090 0.06903 7.76221 0.40674 272.52929 FLUC INTERN> 6.03577 6.62702 0.00000 4.94496 4.53027 FLUC EXTERN> 6.21267 6.30175 0.00000 2.19823 0.00000 FLUC PRESS> 0.00000 181.68620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.20735432E-05 9.20735432E-05 E AT STEP 0 : -994.23835 -994.23835 CORR. COEFFICIENT : 0.38503859 0.38503859 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37827 250.09890 -1246.47717 302.90131 DYNA PROP> 20.82274 -992.16558 256.74559 4.21269 7.87761 DYNA INTERN> 77.04628 103.58425 0.00000 37.70794 37.80277 DYNA EXTERN> -182.58646 -1168.90257 0.00000 -151.12939 0.00000 DYNA PRESS> 0.00000 -5.25174 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 -995.97656 243.07658 -1239.05314 294.39639 DYNA PROP> 21.78003 -994.18400 250.17035 1.79256 161.14488 DYNA INTERN> 85.03043 101.03471 0.00000 43.26720 32.03808 DYNA EXTERN> -166.22420 -1183.02592 0.00000 -151.17344 0.00000 DYNA PRESS> 0.00000 -107.42992 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 -996.45981 248.58069 -1245.04049 301.06256 DYNA PROP> 21.18208 -994.06317 255.38049 2.39664 213.21855 DYNA INTERN> 79.14887 104.34044 0.00000 40.67103 35.78904 DYNA EXTERN> -179.69386 -1173.68539 0.00000 -151.61062 0.00000 DYNA PRESS> 0.00000 -142.14570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.45981 248.58069 -1245.04049 301.06256 DYNA PROP> 21.18208 -992.75865 255.38049 3.70115 213.21855 DYNA INTERN> 79.14887 104.34044 0.00000 40.67103 35.78904 DYNA EXTERN> -179.69386 -1173.68539 0.00000 -151.61062 0.00000 DYNA PRESS> 0.00000 -142.14570 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 -996.10032 236.26889 -1232.36921 286.15142 DYNA PROP> 21.12130 -994.06011 243.37888 2.04021 36.86771 DYNA INTERN> 80.57158 108.49027 0.00000 36.02773 36.58351 DYNA EXTERN> -167.30659 -1176.80590 0.00000 -149.92981 0.00000 DYNA PRESS> 0.00000 -24.57848 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 -996.17003 242.66754 -1238.83758 293.90099 DYNA PROP> 21.09419 -994.02212 250.00502 2.14791 877.63488 DYNA INTERN> 81.44993 117.98176 0.00000 35.91279 37.89624 DYNA EXTERN> -186.54949 -1174.53886 0.00000 -150.98995 0.00000 DYNA PRESS> 0.00000 -585.08992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.17003 242.66754 -1238.83758 293.90099 DYNA PROP> 21.09419 -996.21116 250.00502 -0.04113 877.63488 DYNA INTERN> 81.44993 117.98176 0.00000 35.91279 37.89624 DYNA EXTERN> -186.54949 -1174.53886 0.00000 -150.98995 0.00000 DYNA PRESS> 0.00000 -585.08992 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 -996.56564 263.94094 -1260.50657 319.66575 DYNA PROP> 20.89008 -994.00170 270.73309 2.56394 -49.77052 DYNA INTERN> 80.16779 104.04119 0.00000 36.52483 29.79455 DYNA EXTERN> -180.56101 -1179.93100 0.00000 -150.54292 0.00000 DYNA PRESS> 0.00000 33.18035 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 -996.00940 239.03516 -1235.04455 289.50172 DYNA PROP> 22.02102 -994.04525 246.63651 1.96415 599.67227 DYNA INTERN> 88.93913 114.33977 0.00000 36.65686 31.73397 DYNA EXTERN> -187.35703 -1170.07770 0.00000 -149.27955 0.00000 DYNA PRESS> 0.00000 -399.78151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.00940 239.03516 -1235.04455 289.50172 DYNA PROP> 22.02102 -992.37812 246.63651 3.63128 599.67227 DYNA INTERN> 88.93913 114.33977 0.00000 36.65686 31.73397 DYNA EXTERN> -187.35703 -1170.07770 0.00000 -149.27955 0.00000 DYNA PRESS> 0.00000 -399.78151 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 -996.61776 242.34408 -1238.96185 293.50924 DYNA PROP> 21.67245 -994.07486 249.49917 2.54290 487.88599 DYNA INTERN> 82.40508 121.65388 0.00000 39.74862 32.58081 DYNA EXTERN> -176.98526 -1185.23139 0.00000 -153.13358 0.00000 DYNA PRESS> 0.00000 -325.25733 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 -995.93804 236.69763 -1232.63567 286.67068 DYNA PROP> 21.73281 -994.13029 244.09497 1.80775 25.83779 DYNA INTERN> 84.07022 106.09151 0.00000 39.72255 41.85029 DYNA EXTERN> -168.67710 -1181.47510 0.00000 -154.21803 0.00000 DYNA PRESS> 0.00000 -17.22519 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> 466800 933.60000 -995.93804 236.69763 -1232.63567 286.67068 DYNA PROP> 21.73281 -992.98583 244.09497 2.95221 25.83779 DYNA INTERN> 84.07022 106.09151 0.00000 39.72255 41.85029 DYNA EXTERN> -168.67710 -1181.47510 0.00000 -154.21803 0.00000 DYNA PRESS> 0.00000 -17.22519 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 -996.34040 239.82662 -1236.16702 290.46028 DYNA PROP> 21.22162 -994.15236 246.94816 2.18805 11.60139 DYNA INTERN> 80.88315 118.38137 0.00000 34.73733 32.04632 DYNA EXTERN> -174.89131 -1174.02419 0.00000 -153.29970 0.00000 DYNA PRESS> 0.00000 -7.73426 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 -996.61335 240.82141 -1237.43476 291.66510 DYNA PROP> 20.81989 -994.16972 247.40268 2.44363 471.56099 DYNA INTERN> 81.33203 110.19525 0.00000 38.01658 36.82295 DYNA EXTERN> -180.63648 -1168.23058 0.00000 -154.93451 0.00000 DYNA PRESS> 0.00000 -314.37399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.40016 245.93006 -1242.33022 297.85231 AVER PROP> 21.26900 -994.07326 252.91048 2.32690 249.10303 AVER INTERN> 81.36652 109.07884 0.00000 38.07793 34.76290 AVER EXTERN> -176.69331 -1177.42441 0.00000 -151.49869 0.00000 AVER PRESS> 0.00000 -166.06868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 934.00000 0.34417 8.42408 8.63786 10.20263 FLUC PROP> 0.61398 0.07914 8.21818 0.37293 246.33774 FLUC INTERN> 5.94011 7.37715 0.00000 4.33046 3.87876 FLUC EXTERN> 6.33040 5.62679 0.00000 2.18331 0.00000 FLUC PRESS> 0.00000 164.22516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.29792137E-05 -5.29792137E-05 E AT STEP 0 : -994.04675 -994.04675 CORR. COEFFICIENT : -0.19324363 -0.19324363 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61335 240.82141 -1237.43476 291.66510 DYNA PROP> 20.81989 -992.45239 247.40268 4.16096 471.56099 DYNA INTERN> 81.33203 110.19525 0.00000 38.01658 36.82295 DYNA EXTERN> -180.63648 -1168.23058 0.00000 -154.93451 0.00000 DYNA PRESS> 0.00000 -314.37399 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 -996.37977 236.86411 -1233.24387 286.87230 DYNA PROP> 21.32630 -994.23072 243.84408 2.14905 872.42429 DYNA INTERN> 87.76106 108.66469 0.00000 47.90456 34.60402 DYNA EXTERN> -178.50274 -1177.55063 0.00000 -156.12484 0.00000 DYNA PRESS> 0.00000 -581.61620 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 -996.79102 258.69667 -1255.48769 313.31429 DYNA PROP> 20.93384 -994.18778 265.34697 2.60324 619.08724 DYNA INTERN> 84.32411 98.72085 0.00000 37.56465 37.19658 DYNA EXTERN> -174.95773 -1186.51769 0.00000 -151.81847 0.00000 DYNA PRESS> 0.00000 -412.72483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.79102 258.69667 -1255.48769 313.31429 DYNA PROP> 20.93384 -993.50775 265.34697 3.28327 619.08724 DYNA INTERN> 84.32411 98.72085 0.00000 37.56465 37.19658 DYNA EXTERN> -174.95773 -1186.51769 0.00000 -151.81847 0.00000 DYNA PRESS> 0.00000 -412.72483 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 -996.03976 242.17044 -1238.21020 293.29894 DYNA PROP> 21.82346 -994.25591 249.57606 1.78385 62.98048 DYNA INTERN> 82.32662 101.51500 0.00000 40.10637 29.97374 DYNA EXTERN> -178.08591 -1163.50005 0.00000 -150.54597 0.00000 DYNA PRESS> 0.00000 -41.98698 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 -996.48178 243.80385 -1240.28564 295.27721 DYNA PROP> 20.98407 -994.10217 250.81096 2.37961 -86.27189 DYNA INTERN> 81.58698 116.34484 0.00000 39.44390 31.89562 DYNA EXTERN> -172.51951 -1187.61889 0.00000 -149.41857 0.00000 DYNA PRESS> 0.00000 57.51460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.48178 243.80385 -1240.28564 295.27721 DYNA PROP> 20.98407 -994.80731 250.81096 1.67447 -86.27189 DYNA INTERN> 81.58698 116.34484 0.00000 39.44390 31.89562 DYNA EXTERN> -172.51951 -1187.61889 0.00000 -149.41857 0.00000 DYNA PRESS> 0.00000 57.51460 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 -996.62272 237.08207 -1233.70479 287.13629 DYNA PROP> 21.26153 -994.08151 243.97878 2.54121 -227.48706 DYNA INTERN> 82.40769 105.21174 0.00000 48.14978 43.24197 DYNA EXTERN> -166.98872 -1198.55503 0.00000 -147.17222 0.00000 DYNA PRESS> 0.00000 151.65804 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 -996.42091 242.64280 -1239.06371 293.87103 DYNA PROP> 21.78459 -994.15171 249.85975 2.26921 316.73184 DYNA INTERN> 85.16044 110.26880 0.00000 40.64624 35.56625 DYNA EXTERN> -168.25169 -1196.43690 0.00000 -146.01686 0.00000 DYNA PRESS> 0.00000 -211.15456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.42091 242.64280 -1239.06371 293.87103 DYNA PROP> 21.78459 -993.71905 249.85975 2.70186 316.73184 DYNA INTERN> 85.16044 110.26880 0.00000 40.64624 35.56625 DYNA EXTERN> -168.25169 -1196.43690 0.00000 -146.01686 0.00000 DYNA PRESS> 0.00000 -211.15456 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 -996.06762 240.27279 -1236.34041 291.00064 DYNA PROP> 22.31094 -994.20146 248.08083 1.86616 509.03680 DYNA INTERN> 85.07243 113.05715 0.00000 52.46195 32.32828 DYNA EXTERN> -176.35165 -1196.18948 0.00000 -146.71909 0.00000 DYNA PRESS> 0.00000 -339.35787 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 -996.20408 225.02795 -1221.23203 272.53722 DYNA PROP> 22.18368 -994.07705 232.70181 2.12703 325.46939 DYNA INTERN> 86.21486 118.91880 0.00000 37.15342 38.80657 DYNA EXTERN> -169.44573 -1185.25545 0.00000 -147.62450 0.00000 DYNA PRESS> 0.00000 -216.97960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.20408 225.02795 -1221.23203 272.53722 DYNA PROP> 22.18368 -993.61876 232.70181 2.58533 325.46939 DYNA INTERN> 86.21486 118.91880 0.00000 37.15342 38.80657 DYNA EXTERN> -169.44573 -1185.25545 0.00000 -147.62450 0.00000 DYNA PRESS> 0.00000 -216.97960 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 -996.39504 239.38269 -1235.77774 289.92263 DYNA PROP> 21.75010 -994.02074 246.84011 2.37430 147.34444 DYNA INTERN> 81.25665 107.40463 0.00000 32.94930 36.09307 DYNA EXTERN> -168.50283 -1175.42613 0.00000 -149.55243 0.00000 DYNA PRESS> 0.00000 -98.22963 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 -996.65425 237.67004 -1234.32429 287.84838 DYNA PROP> 21.20491 -994.16884 244.90807 2.48541 482.12612 DYNA INTERN> 78.64453 117.12939 0.00000 41.16818 40.90467 DYNA EXTERN> -178.20150 -1182.02999 0.00000 -151.93957 0.00000 DYNA PRESS> 0.00000 -321.41742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.51215 244.71015 -1241.22230 296.37485 AVER PROP> 21.40523 -994.14842 251.80335 2.36372 249.82621 AVER INTERN> 81.33808 111.32059 0.00000 40.06862 35.73668 AVER EXTERN> -175.39190 -1184.21472 0.00000 -150.07964 0.00000 AVER PRESS> 0.00000 -166.55081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 936.00000 0.40974 8.50215 8.76258 10.29718 FLUC PROP> 0.69859 0.08557 8.27480 0.44738 245.21139 FLUC INTERN> 6.21805 7.36456 0.00000 5.46122 3.84450 FLUC EXTERN> 7.09163 8.80089 0.00000 3.12120 0.00000 FLUC PRESS> 0.00000 163.47426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42850855E-04 1.42850855E-04 E AT STEP 0 : -994.21992 -994.21992 CORR. COEFFICIENT : 0.48193848 0.48193848 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.65425 237.67004 -1234.32429 287.84838 DYNA PROP> 21.20491 -993.68937 244.90807 2.96488 482.12612 DYNA INTERN> 78.64453 117.12939 0.00000 41.16818 40.90467 DYNA EXTERN> -178.20150 -1182.02999 0.00000 -151.93957 0.00000 DYNA PRESS> 0.00000 -321.41742 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 -996.64212 243.46054 -1240.10266 294.86141 DYNA PROP> 22.07708 -994.17729 250.65985 2.46483 287.73150 DYNA INTERN> 91.80857 104.24839 0.00000 35.43800 37.13396 DYNA EXTERN> -178.19792 -1179.19455 0.00000 -151.33909 0.00000 DYNA PRESS> 0.00000 -191.82100 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 -996.55304 249.46981 -1246.02285 302.13940 DYNA PROP> 21.93277 -994.02099 256.71300 2.53205 382.56419 DYNA INTERN> 89.72222 107.25540 0.00000 34.50040 33.79058 DYNA EXTERN> -181.55253 -1176.52967 0.00000 -153.20924 0.00000 DYNA PRESS> 0.00000 -255.04279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.55304 249.46981 -1246.02285 302.13940 DYNA PROP> 21.93277 -992.59216 256.71300 3.96088 382.56419 DYNA INTERN> 89.72222 107.25540 0.00000 34.50040 33.79058 DYNA EXTERN> -181.55253 -1176.52967 0.00000 -153.20924 0.00000 DYNA PRESS> 0.00000 -255.04279 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 -996.34042 224.36961 -1220.71002 271.73989 DYNA PROP> 21.65339 -994.02407 231.58401 2.31634 569.54724 DYNA INTERN> 85.89515 122.67632 0.00000 43.90867 31.65548 DYNA EXTERN> -177.27705 -1175.16626 0.00000 -152.40234 0.00000 DYNA PRESS> 0.00000 -379.69816 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 -996.21159 239.78504 -1235.99662 290.40991 DYNA PROP> 21.73135 -994.09227 247.24346 2.11931 42.16297 DYNA INTERN> 78.06058 119.23025 0.00000 40.86938 27.78449 DYNA EXTERN> -173.40879 -1176.93915 0.00000 -151.59339 0.00000 DYNA PRESS> 0.00000 -28.10865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.21159 239.78504 -1235.99662 290.40991 DYNA PROP> 21.73135 -994.16127 247.24346 2.05032 42.16297 DYNA INTERN> 78.06058 119.23025 0.00000 40.86938 27.78449 DYNA EXTERN> -173.40879 -1176.93915 0.00000 -151.59339 0.00000 DYNA PRESS> 0.00000 -28.10865 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 -995.91429 237.32678 -1233.24107 287.43266 DYNA PROP> 21.90078 -994.07498 245.23699 1.83931 388.02719 DYNA INTERN> 82.16172 123.98522 0.00000 44.56260 32.55412 DYNA EXTERN> -184.78712 -1180.90924 0.00000 -150.80835 0.00000 DYNA PRESS> 0.00000 -258.68480 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 -996.14016 235.55379 -1231.69394 285.28534 DYNA PROP> 21.99334 -994.02659 243.13678 2.11357 -67.64044 DYNA INTERN> 87.72804 107.62918 0.00000 42.23089 34.90600 DYNA EXTERN> -172.52526 -1181.75327 0.00000 -149.90953 0.00000 DYNA PRESS> 0.00000 45.09363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468600 937.20000 -996.14016 235.55379 -1231.69394 285.28534 DYNA PROP> 21.99334 -994.23642 243.13678 1.90373 -67.64044 DYNA INTERN> 87.72804 107.62918 0.00000 42.23089 34.90600 DYNA EXTERN> -172.52526 -1181.75327 0.00000 -149.90953 0.00000 DYNA PRESS> 0.00000 45.09363 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 -996.61167 243.21065 -1239.82233 294.55877 DYNA PROP> 21.53101 -994.12590 250.51128 2.48577 2.35159 DYNA INTERN> 80.99596 114.65767 0.00000 38.43287 34.08439 DYNA EXTERN> -185.24081 -1172.16368 0.00000 -150.58873 0.00000 DYNA PRESS> 0.00000 -1.56773 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 -996.17671 240.93352 -1237.11023 291.80087 DYNA PROP> 21.63255 -994.09417 248.52993 2.08254 121.99670 DYNA INTERN> 83.67043 116.82238 0.00000 35.77674 34.70116 DYNA EXTERN> -172.40343 -1187.18738 0.00000 -148.49012 0.00000 DYNA PRESS> 0.00000 -81.33113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.17671 240.93352 -1237.11023 291.80087 DYNA PROP> 21.63255 -994.47340 248.52993 1.70331 121.99670 DYNA INTERN> 83.67043 116.82238 0.00000 35.77674 34.70116 DYNA EXTERN> -172.40343 -1187.18738 0.00000 -148.49012 0.00000 DYNA PRESS> 0.00000 -81.33113 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 -996.75896 250.16424 -1246.92320 302.98044 DYNA PROP> 21.05429 -994.11606 257.08697 2.64290 49.30267 DYNA INTERN> 78.72775 114.29391 0.00000 39.47955 33.88886 DYNA EXTERN> -177.39897 -1184.26382 0.00000 -151.65048 0.00000 DYNA PRESS> 0.00000 -32.86845 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 -996.93553 254.63676 -1251.57230 308.39723 DYNA PROP> 21.27158 -994.13598 261.57951 2.79955 609.65230 DYNA INTERN> 79.28070 112.89853 0.00000 40.28555 34.65420 DYNA EXTERN> -185.86955 -1180.24495 0.00000 -152.57678 0.00000 DYNA PRESS> 0.00000 -406.43487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.50168 244.51485 -1241.01653 296.13832 AVER PROP> 21.55939 -994.07572 251.79484 2.42596 248.63656 AVER INTERN> 82.86944 112.00112 0.00000 39.53332 35.44313 AVER EXTERN> -178.47059 -1181.06138 0.00000 -151.33157 0.00000 AVER PRESS> 0.00000 -165.75770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 938.00000 0.31754 8.30447 8.49620 10.05776 FLUC PROP> 0.53035 0.07633 8.14103 0.33680 251.09890 FLUC INTERN> 5.70804 6.45895 0.00000 4.13574 4.15566 FLUC EXTERN> 6.30096 7.46106 0.00000 1.26358 0.00000 FLUC PRESS> 0.00000 167.39927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63156590E-05 -2.63156590E-05 E AT STEP 0 : -994.06255 -994.06255 CORR. COEFFICIENT : -9.95278507E-02 -9.95278507E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93553 254.63676 -1251.57230 308.39723 DYNA PROP> 21.27158 -996.76291 261.57951 0.17262 609.65230 DYNA INTERN> 79.28070 112.89853 0.00000 40.28555 34.65420 DYNA EXTERN> -185.86955 -1180.24495 0.00000 -152.57678 0.00000 DYNA PRESS> 0.00000 -406.43487 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 -996.44649 253.46522 -1249.91171 306.97834 DYNA PROP> 21.28895 -994.05561 260.69932 2.39088 10.76591 DYNA INTERN> 77.66611 122.85888 0.00000 33.84974 30.81919 DYNA EXTERN> -179.94890 -1181.55644 0.00000 -153.60030 0.00000 DYNA PRESS> 0.00000 -7.17727 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 -996.63314 238.68724 -1235.32038 289.08034 DYNA PROP> 21.57362 -994.06683 245.82807 2.56632 500.93029 DYNA INTERN> 89.24383 105.70906 0.00000 35.83297 31.63496 DYNA EXTERN> -166.58078 -1177.40818 0.00000 -153.75224 0.00000 DYNA PRESS> 0.00000 -333.95353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63314 238.68724 -1235.32038 289.08034 DYNA PROP> 21.57362 -995.95184 245.82807 0.68131 500.93029 DYNA INTERN> 89.24383 105.70906 0.00000 35.83297 31.63496 DYNA EXTERN> -166.58078 -1177.40818 0.00000 -153.75224 0.00000 DYNA PRESS> 0.00000 -333.95353 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 -996.57876 244.24802 -1240.82678 295.81515 DYNA PROP> 22.20509 -993.98682 251.59481 2.59194 498.21259 DYNA INTERN> 92.09128 102.63745 0.00000 35.89006 36.74061 DYNA EXTERN> -175.85163 -1177.90600 0.00000 -154.42854 0.00000 DYNA PRESS> 0.00000 -332.14173 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 -996.95865 242.12738 -1239.08603 293.24679 DYNA PROP> 21.24949 -994.02988 249.00243 2.92877 -170.57326 DYNA INTERN> 79.94699 117.29242 0.00000 35.68328 29.58186 DYNA EXTERN> -164.91946 -1179.59505 0.00000 -157.07608 0.00000 DYNA PRESS> 0.00000 113.71550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.95865 242.12738 -1239.08603 293.24679 DYNA PROP> 21.24949 -995.92034 249.00243 1.03831 -170.57326 DYNA INTERN> 79.94699 117.29242 0.00000 35.68328 29.58186 DYNA EXTERN> -164.91946 -1179.59505 0.00000 -157.07608 0.00000 DYNA PRESS> 0.00000 113.71550 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 -996.65342 241.75580 -1238.40921 292.79675 DYNA PROP> 22.09421 -994.15561 249.18409 2.49781 398.69415 DYNA INTERN> 83.01845 110.23295 0.00000 35.62521 36.90769 DYNA EXTERN> -176.26691 -1172.17860 0.00000 -155.74800 0.00000 DYNA PRESS> 0.00000 -265.79610 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 -996.48700 247.03436 -1243.52136 299.18976 DYNA PROP> 21.38987 -994.05007 254.37433 2.43693 218.67146 DYNA INTERN> 82.15967 110.62792 0.00000 46.90274 31.45749 DYNA EXTERN> -180.62364 -1181.49902 0.00000 -152.54650 0.00000 DYNA PRESS> 0.00000 -145.78097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.48700 247.03436 -1243.52136 299.18976 DYNA PROP> 21.38987 -994.47630 254.37433 2.01070 218.67146 DYNA INTERN> 82.15967 110.62792 0.00000 46.90274 31.45749 DYNA EXTERN> -180.62364 -1181.49902 0.00000 -152.54650 0.00000 DYNA PRESS> 0.00000 -145.78097 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 -996.32330 229.73446 -1226.05775 278.23740 DYNA PROP> 22.36328 -993.94731 237.30792 2.37599 -50.22447 DYNA INTERN> 99.47459 118.65766 0.00000 38.18661 30.11333 DYNA EXTERN> -177.00959 -1184.03928 0.00000 -151.44108 0.00000 DYNA PRESS> 0.00000 33.48298 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 -996.18466 249.05286 -1245.23752 301.63442 DYNA PROP> 22.64145 -994.16425 256.85742 2.02041 390.37397 DYNA INTERN> 85.67772 101.97603 0.00000 34.62340 31.14906 DYNA EXTERN> -168.83511 -1179.07347 0.00000 -150.75516 0.00000 DYNA PRESS> 0.00000 -260.24932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.18466 249.05286 -1245.23752 301.63442 DYNA PROP> 22.64145 -995.85974 256.85742 0.32492 390.37397 DYNA INTERN> 85.67772 101.97603 0.00000 34.62340 31.14906 DYNA EXTERN> -168.83511 -1179.07347 0.00000 -150.75516 0.00000 DYNA PRESS> 0.00000 -260.24932 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 -996.74150 247.98016 -1244.72166 300.33524 DYNA PROP> 21.93645 -994.08376 255.29259 2.65774 269.93865 DYNA INTERN> 92.35588 101.20595 0.00000 43.48789 30.26537 DYNA EXTERN> -185.93776 -1178.40432 0.00000 -147.69468 0.00000 DYNA PRESS> 0.00000 -179.95910 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 -995.83275 239.41260 -1235.24536 289.95885 DYNA PROP> 23.25694 -994.17590 247.57210 1.65685 163.10674 DYNA INTERN> 91.59080 113.96354 0.00000 38.17126 30.49419 DYNA EXTERN> -182.35351 -1184.45380 0.00000 -142.65783 0.00000 DYNA PRESS> 0.00000 -108.73783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.51072 243.67204 -1240.18276 295.11756 AVER PROP> 21.77703 -994.05770 251.03158 2.45303 260.45517 AVER INTERN> 84.52969 110.24741 0.00000 37.20624 34.57753 AVER EXTERN> -175.78243 -1178.42900 0.00000 -152.53220 0.00000 AVER PRESS> 0.00000 -173.63678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 940.00000 0.40749 8.60080 8.86998 10.41665 FLUC PROP> 0.66806 0.07161 8.32948 0.44051 256.92790 FLUC INTERN> 6.43599 6.52586 0.00000 4.19723 4.28822 FLUC EXTERN> 7.15645 5.59770 0.00000 3.18480 0.00000 FLUC PRESS> 0.00000 171.28527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.77794536E-05 -1.77794536E-05 E AT STEP 0 : -994.04880 -994.04880 CORR. COEFFICIENT : -7.16736188E-02 -7.16736188E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.83275 239.41260 -1235.24536 289.95885 DYNA PROP> 23.25694 -993.39945 247.57210 2.43330 163.10674 DYNA INTERN> 91.59080 113.96354 0.00000 38.17126 30.49419 DYNA EXTERN> -182.35351 -1184.45380 0.00000 -142.65783 0.00000 DYNA PRESS> 0.00000 -108.73783 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 -996.72442 249.36073 -1246.08516 302.00729 DYNA PROP> 20.83682 -993.92307 256.24411 2.80136 -223.13780 DYNA INTERN> 83.60085 106.12384 0.00000 41.88852 32.01464 DYNA EXTERN> -183.61441 -1184.89518 0.00000 -141.20341 0.00000 DYNA PRESS> 0.00000 148.75853 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 -995.83868 236.75049 -1232.58917 286.73470 DYNA PROP> 21.79749 -993.90374 244.29136 1.93494 135.35278 DYNA INTERN> 98.40064 112.83371 0.00000 34.75046 31.40439 DYNA EXTERN> -177.83564 -1189.40844 0.00000 -142.73430 0.00000 DYNA PRESS> 0.00000 -90.23519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.83868 236.75049 -1232.58917 286.73470 DYNA PROP> 21.79749 -993.18566 244.29136 2.65303 135.35278 DYNA INTERN> 98.40064 112.83371 0.00000 34.75046 31.40439 DYNA EXTERN> -177.83564 -1189.40844 0.00000 -142.73430 0.00000 DYNA PRESS> 0.00000 -90.23519 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 -996.09671 252.64500 -1248.74170 305.98495 DYNA PROP> 21.58668 -993.91270 259.86923 2.18400 62.75746 DYNA INTERN> 80.55565 112.03415 0.00000 42.70752 40.24703 DYNA EXTERN> -176.50562 -1198.96352 0.00000 -148.81691 0.00000 DYNA PRESS> 0.00000 -41.83831 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 -996.14025 244.62278 -1240.76303 296.26903 DYNA PROP> 21.54838 -993.98751 251.74795 2.15275 811.45201 DYNA INTERN> 81.54805 120.93606 0.00000 38.57985 34.49471 DYNA EXTERN> -178.61850 -1184.97257 0.00000 -152.73063 0.00000 DYNA PRESS> 0.00000 -540.96801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98042 OLD TEMPERATURE - 296.2690 NEW TEMPERATURE - 284.7797 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8351493 VELOCITY : -2.34538651E-14 -5.60129614E-14 1.37486507E-02 ANGULAR MOMENTUM : -76.743971 64.893786 1.50121803E-09 KINETIC ENERGY : 0.33241680 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.99650 234.76653 -1240.76303 284.33187 DYNA PROP> 21.54838 -1003.62372 241.88957 2.37278 810.29811 DYNA INTERN> 81.54805 120.93606 0.00000 38.57985 34.49471 DYNA EXTERN> -178.61850 -1184.97257 0.00000 -152.73063 0.00000 DYNA PRESS> 0.00000 -540.19874 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 -1006.47910 243.35385 -1249.83295 294.73220 DYNA PROP> 20.22060 -1003.99600 249.91002 2.48309 133.91218 DYNA INTERN> 66.21546 114.47436 0.00000 42.94305 38.72248 DYNA EXTERN> -180.68721 -1176.27436 0.00000 -155.22673 0.00000 DYNA PRESS> 0.00000 -89.27479 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 -1006.41133 245.16770 -1251.57903 296.92900 DYNA PROP> 20.11728 -1004.12414 251.94798 2.28719 333.94584 DYNA INTERN> 71.58098 111.03227 0.00000 34.69483 29.67748 DYNA EXTERN> -173.98030 -1169.94608 0.00000 -154.63821 0.00000 DYNA PRESS> 0.00000 -222.63056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03776 OLD TEMPERATURE - 296.9290 NEW TEMPERATURE - 319.7770 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.8472292 VELOCITY : 3.36222024E-15 -7.62479309E-15 -2.91956395E-03 ANGULAR MOMENTUM : -81.639884 -78.104654 -1.92166422E-11 KINETIC ENERGY : 1.49899020E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.58475 263.99428 -1251.57903 319.73036 DYNA PROP> 20.11728 -985.32939 270.78032 2.25536 336.29016 DYNA INTERN> 71.58098 111.03227 0.00000 34.69483 29.67748 DYNA EXTERN> -173.98030 -1169.94608 0.00000 -154.63821 0.00000 DYNA PRESS> 0.00000 -224.19344 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 -986.66184 239.48938 -1226.15121 290.05183 DYNA PROP> 22.35176 -984.98567 247.44045 1.67617 336.79593 DYNA INTERN> 88.08658 125.21474 0.00000 34.28380 33.68846 DYNA EXTERN> -176.56979 -1175.15899 0.00000 -155.69600 0.00000 DYNA PRESS> 0.00000 -224.53062 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 -987.98592 247.52133 -1235.50724 299.77954 DYNA PROP> 20.47662 -984.91700 254.08577 3.06892 144.46784 DYNA INTERN> 76.76181 120.88678 0.00000 39.95196 39.83018 DYNA EXTERN> -176.85067 -1178.03643 0.00000 -158.05088 0.00000 DYNA PRESS> 0.00000 -96.31190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.98592 247.52133 -1235.50724 299.77954 DYNA PROP> 20.47662 -987.75327 254.08577 0.23264 144.46784 DYNA INTERN> 76.76181 120.88678 0.00000 39.95196 39.83018 DYNA EXTERN> -176.85067 -1178.03643 0.00000 -158.05088 0.00000 DYNA PRESS> 0.00000 -96.31190 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 -987.26772 243.28241 -1230.55013 294.64567 DYNA PROP> 21.58435 -984.84974 250.35818 2.41799 110.26182 DYNA INTERN> 87.37465 106.54378 0.00000 48.65108 33.40526 DYNA EXTERN> -178.27845 -1174.13595 0.00000 -154.11051 0.00000 DYNA PRESS> 0.00000 -73.50788 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 -987.06491 247.50170 -1234.56661 299.75576 DYNA PROP> 21.58419 -984.87743 254.93376 2.18748 55.74524 DYNA INTERN> 83.90152 115.07384 0.00000 38.01075 40.97937 DYNA EXTERN> -185.51349 -1173.49970 0.00000 -153.51892 0.00000 DYNA PRESS> 0.00000 -37.16349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.72313 245.56330 -1240.28643 297.40812 AVER PROP> 21.24795 -992.36194 252.64547 2.36119 251.18545 AVER INTERN> 81.95383 111.66621 0.00000 40.14900 35.38197 AVER EXTERN> -178.14462 -1180.09054 0.00000 -151.20226 0.00000 AVER PRESS> 0.00000 -167.45697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 942.00000 7.06258 9.50504 10.31265 11.51180 FLUC PROP> 0.59208 7.10128 9.36039 0.36348 291.21286 FLUC INTERN> 6.05513 8.02276 0.00000 4.77665 4.18545 FLUC EXTERN> 6.83595 7.36763 0.00000 5.50076 0.00000 FLUC PRESS> 0.00000 194.14191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.30164802E-02 1.30164802E-02 E AT STEP 0 : -998.87669 -998.87669 CORR. COEFFICIENT : 0.52913477 0.52913477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.06491 247.50170 -1234.56661 299.75576 DYNA PROP> 21.58419 -984.49064 254.93376 2.57428 55.74524 DYNA INTERN> 83.90152 115.07384 0.00000 38.01075 40.97937 DYNA EXTERN> -185.51349 -1173.49970 0.00000 -153.51892 0.00000 DYNA PRESS> 0.00000 -37.16349 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 -987.35353 257.58811 -1244.94164 311.97168 DYNA PROP> 20.45111 -984.80436 264.46598 2.54916 82.25083 DYNA INTERN> 70.06737 119.30960 0.00000 39.70709 33.43125 DYNA EXTERN> -177.82695 -1176.59831 0.00000 -153.03169 0.00000 DYNA PRESS> 0.00000 -54.83389 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 -987.01467 257.21720 -1244.23187 311.52247 DYNA PROP> 21.15726 -984.87147 264.39602 2.14320 37.80873 DYNA INTERN> 75.53272 106.47994 0.00000 35.80491 40.80350 DYNA EXTERN> -172.86401 -1179.34041 0.00000 -150.64852 0.00000 DYNA PRESS> 0.00000 -25.20582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98507 OLD TEMPERATURE - 311.5225 NEW TEMPERATURE - 302.2928 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9194110 VELOCITY : -1.42111961E-14 2.01823177E-14 -2.56502912E-03 ANGULAR MOMENTUM : 29.863744 -109.10573 -4.15922458E-10 KINETIC ENERGY : 1.15703743E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.68701 249.54486 -1244.23187 302.23030 DYNA PROP> 21.15726 -992.28782 256.72156 2.39919 36.91103 DYNA INTERN> 75.53272 106.47994 0.00000 35.80491 40.80350 DYNA EXTERN> -172.86401 -1179.34041 0.00000 -150.64852 0.00000 DYNA PRESS> 0.00000 -24.60735 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 -994.80794 241.51443 -1236.32238 292.50443 DYNA PROP> 21.15224 -992.66595 248.70040 2.14199 641.34237 DYNA INTERN> 81.29514 119.07681 0.00000 40.44156 37.29783 DYNA EXTERN> -184.90244 -1177.53070 0.00000 -152.00058 0.00000 DYNA PRESS> 0.00000 -427.56158 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 -995.41159 257.40663 -1252.81823 311.75189 DYNA PROP> 20.24709 -992.45468 263.73866 2.95691 44.34496 DYNA INTERN> 72.78919 110.63193 0.00000 39.57314 26.77607 DYNA EXTERN> -177.26314 -1175.75967 0.00000 -149.56574 0.00000 DYNA PRESS> 0.00000 -29.56331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471400 942.80000 -995.41159 257.40663 -1252.81823 311.75189 DYNA PROP> 20.24709 -992.69575 263.73866 2.71584 44.34496 DYNA INTERN> 72.78919 110.63193 0.00000 39.57314 26.77607 DYNA EXTERN> -177.26314 -1175.75967 0.00000 -149.56574 0.00000 DYNA PRESS> 0.00000 -29.56331 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 -995.09023 247.70113 -1242.79135 299.99730 DYNA PROP> 21.08845 -992.64032 254.36769 2.44990 714.42574 DYNA INTERN> 81.29257 116.75178 0.00000 41.26623 26.49066 DYNA EXTERN> -169.35612 -1187.35367 0.00000 -151.88280 0.00000 DYNA PRESS> 0.00000 -476.28382 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 -994.84743 222.61291 -1217.46034 269.61231 DYNA PROP> 21.26182 -992.68892 229.59172 2.15851 241.58960 DYNA INTERN> 82.76180 114.82037 0.00000 41.69208 51.86687 DYNA EXTERN> -172.70267 -1186.02003 0.00000 -149.87875 0.00000 DYNA PRESS> 0.00000 -161.05973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.84743 222.61291 -1217.46034 269.61231 DYNA PROP> 21.26182 -994.01585 229.59172 0.83158 241.58960 DYNA INTERN> 82.76180 114.82037 0.00000 41.69208 51.86687 DYNA EXTERN> -172.70267 -1186.02003 0.00000 -149.87875 0.00000 DYNA PRESS> 0.00000 -161.05973 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 -994.86965 250.72148 -1245.59113 303.65532 DYNA PROP> 21.20863 -992.64036 257.64026 2.22929 216.77145 DYNA INTERN> 79.45428 119.40821 0.00000 41.62866 31.80016 DYNA EXTERN> -187.04063 -1182.62808 0.00000 -148.21373 0.00000 DYNA PRESS> 0.00000 -144.51430 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 -994.99711 238.22906 -1233.22617 288.52543 DYNA PROP> 20.64623 -992.59892 244.98552 2.39819 213.58776 DYNA INTERN> 74.58031 125.47601 0.00000 33.35734 32.17769 DYNA EXTERN> -172.87376 -1177.22405 0.00000 -148.71970 0.00000 DYNA PRESS> 0.00000 -142.39184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99711 238.22906 -1233.22617 288.52543 DYNA PROP> 20.64623 -991.24663 244.98552 3.75048 213.58776 DYNA INTERN> 74.58031 125.47601 0.00000 33.35734 32.17769 DYNA EXTERN> -172.87376 -1177.22405 0.00000 -148.71970 0.00000 DYNA PRESS> 0.00000 -142.39184 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 -994.81501 239.69831 -1234.51332 290.30488 DYNA PROP> 21.35917 -992.71404 246.80956 2.10097 418.21639 DYNA INTERN> 88.91179 106.35890 0.00000 31.61768 34.51821 DYNA EXTERN> -170.05453 -1177.46575 0.00000 -148.39963 0.00000 DYNA PRESS> 0.00000 -278.81093 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 -994.94845 247.15133 -1242.09979 299.33143 DYNA PROP> 20.89103 -992.64728 254.13314 2.30117 472.77466 DYNA INTERN> 74.71562 110.46634 0.00000 35.64813 40.06789 DYNA EXTERN> -166.94073 -1186.92205 0.00000 -149.13498 0.00000 DYNA PRESS> 0.00000 -315.18310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.39085 245.78283 -1239.17367 297.67399 AVER PROP> 21.01507 -991.07724 252.72311 2.31360 248.64856 AVER INTERN> 80.61853 112.56609 0.00000 39.97983 34.52346 AVER EXTERN> -176.62501 -1180.11428 0.00000 -150.12230 0.00000 AVER PRESS> 0.00000 -165.76570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 944.00000 3.09833 9.09264 8.85403 11.01233 FLUC PROP> 0.55244 3.10479 8.94261 0.34489 263.76527 FLUC INTERN> 6.13300 7.37402 0.00000 4.52273 4.44707 FLUC EXTERN> 6.72670 5.42833 0.00000 2.04257 0.00000 FLUC PRESS> 0.00000 175.84352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.48104591E-03 -7.48104591E-03 E AT STEP 0 : -987.33298 -987.33298 CORR. COEFFICIENT : -0.69556799 -0.69556799 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.94845 247.15133 -1242.09979 299.33143 DYNA PROP> 20.89103 -992.68538 254.13314 2.26308 472.77466 DYNA INTERN> 74.71562 110.46634 0.00000 35.64813 40.06789 DYNA EXTERN> -166.94073 -1186.92205 0.00000 -149.13498 0.00000 DYNA PRESS> 0.00000 -315.18310 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 -994.75904 246.22477 -1240.98381 298.20925 DYNA PROP> 21.72072 -992.64412 253.41000 2.11492 548.43958 DYNA INTERN> 87.38360 115.59258 0.00000 33.38593 29.31371 DYNA EXTERN> -169.16472 -1187.00730 0.00000 -150.48761 0.00000 DYNA PRESS> 0.00000 -365.62639 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 -995.68829 265.24971 -1260.93800 321.25084 DYNA PROP> 19.91280 -992.51172 271.53513 3.17657 183.50289 DYNA INTERN> 64.58213 106.52024 0.00000 35.59237 31.65708 DYNA EXTERN> -171.73077 -1180.06037 0.00000 -147.49867 0.00000 DYNA PRESS> 0.00000 -122.33526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.68829 265.24971 -1260.93800 321.25084 DYNA PROP> 19.91280 -992.01843 271.53513 3.66986 183.50289 DYNA INTERN> 64.58213 106.52024 0.00000 35.59237 31.65708 DYNA EXTERN> -171.73077 -1180.06037 0.00000 -147.49867 0.00000 DYNA PRESS> 0.00000 -122.33526 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 -995.23978 246.46141 -1241.70119 298.49585 DYNA PROP> 20.71525 -992.51980 253.38365 2.71997 472.42772 DYNA INTERN> 83.08915 111.60747 0.00000 46.35217 29.49874 DYNA EXTERN> -172.79025 -1187.54269 0.00000 -151.91578 0.00000 DYNA PRESS> 0.00000 -314.95181 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 -994.71548 239.64527 -1234.36075 290.24063 DYNA PROP> 21.62386 -992.62676 247.02857 2.08872 574.51786 DYNA INTERN> 80.14674 111.99056 0.00000 43.27426 40.54008 DYNA EXTERN> -180.96959 -1175.58643 0.00000 -153.75636 0.00000 DYNA PRESS> 0.00000 -383.01190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.71548 239.64527 -1234.36075 290.24063 DYNA PROP> 21.62386 -991.54149 247.02857 3.17399 574.51786 DYNA INTERN> 80.14674 111.99056 0.00000 43.27426 40.54008 DYNA EXTERN> -180.96959 -1175.58643 0.00000 -153.75636 0.00000 DYNA PRESS> 0.00000 -383.01190 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 -995.16824 257.16842 -1252.33666 311.46339 DYNA PROP> 20.89307 -992.55469 263.96877 2.61355 436.41275 DYNA INTERN> 82.15100 110.71803 0.00000 38.87287 33.36122 DYNA EXTERN> -186.77617 -1178.37518 0.00000 -152.28843 0.00000 DYNA PRESS> 0.00000 -290.94183 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 -994.87178 241.36679 -1236.23857 292.32562 DYNA PROP> 21.26833 -992.68155 248.63215 2.19023 -298.42157 DYNA INTERN> 83.30883 110.78680 0.00000 40.48786 33.10872 DYNA EXTERN> -159.49219 -1190.06605 0.00000 -154.37253 0.00000 DYNA PRESS> 0.00000 198.94772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.87178 241.36679 -1236.23857 292.32562 DYNA PROP> 21.26833 -991.48122 248.63215 3.39055 -298.42157 DYNA INTERN> 83.30883 110.78680 0.00000 40.48786 33.10872 DYNA EXTERN> -159.49219 -1190.06605 0.00000 -154.37253 0.00000 DYNA PRESS> 0.00000 198.94772 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 -994.83257 234.44871 -1229.28127 283.94694 DYNA PROP> 21.83349 -992.73785 241.81407 2.09472 229.32312 DYNA INTERN> 91.56223 109.94748 0.00000 29.98537 34.72549 DYNA EXTERN> -175.66687 -1163.37049 0.00000 -156.46447 0.00000 DYNA PRESS> 0.00000 -152.88208 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 -995.05582 243.99397 -1239.04979 295.50746 DYNA PROP> 21.08289 -992.69214 251.19937 2.36368 -104.41826 DYNA INTERN> 78.49021 112.84183 0.00000 37.96859 35.25415 DYNA EXTERN> -165.40369 -1182.75429 0.00000 -155.44658 0.00000 DYNA PRESS> 0.00000 69.61217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.05582 243.99397 -1239.04979 295.50746 DYNA PROP> 21.08289 -991.19226 251.19937 3.86356 -104.41826 DYNA INTERN> 78.49021 112.84183 0.00000 37.96859 35.25415 DYNA EXTERN> -165.40369 -1182.75429 0.00000 -155.44658 0.00000 DYNA PRESS> 0.00000 69.61217 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 -995.59809 249.52438 -1245.12248 302.20549 DYNA PROP> 20.76342 -992.64723 256.31567 2.95087 544.84776 DYNA INTERN> 84.64171 100.31085 0.00000 45.78760 37.73949 DYNA EXTERN> -176.73803 -1179.00582 0.00000 -157.85828 0.00000 DYNA PRESS> 0.00000 -363.23184 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 -994.48119 245.05155 -1239.53274 296.78832 DYNA PROP> 22.13911 -992.67451 252.90634 1.80668 309.67045 DYNA INTERN> 81.04479 120.82164 0.00000 43.17431 33.48212 DYNA EXTERN> -172.38539 -1191.14649 0.00000 -154.52372 0.00000 DYNA PRESS> 0.00000 -206.44697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.99931 245.56124 -1240.56055 297.40563 AVER PROP> 21.44150 -992.62408 252.68651 2.37523 259.22073 AVER INTERN> 83.62760 111.03482 0.00000 38.14425 34.40898 AVER EXTERN> -173.96137 -1180.80036 0.00000 -153.01447 0.00000 AVER PRESS> 0.00000 -172.81382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 946.00000 0.38036 8.53602 8.75884 10.33820 FLUC PROP> 0.64511 0.07607 8.28972 0.40635 268.94511 FLUC INTERN> 6.31283 6.98748 0.00000 4.78994 4.11060 FLUC EXTERN> 6.09677 8.18321 0.00000 3.07673 0.00000 FLUC PRESS> 0.00000 179.29674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36808348E-04 -1.36808348E-04 E AT STEP 0 : -992.55561 -992.55561 CORR. COEFFICIENT : -0.51919386 -0.51919386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.48119 245.05155 -1239.53274 296.78832 DYNA PROP> 22.13911 -990.16533 252.90634 4.31586 309.67045 DYNA INTERN> 81.04479 120.82164 0.00000 43.17431 33.48212 DYNA EXTERN> -172.38539 -1191.14649 0.00000 -154.52372 0.00000 DYNA PRESS> 0.00000 -206.44697 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 -994.95320 232.35410 -1227.30730 281.41011 DYNA PROP> 21.27499 -992.71948 240.01079 2.23372 258.75815 DYNA INTERN> 86.19387 115.04475 0.00000 38.68864 37.38712 DYNA EXTERN> -172.94824 -1178.09843 0.00000 -153.57502 0.00000 DYNA PRESS> 0.00000 -172.50544 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 -995.41965 257.38530 -1252.80495 311.72605 DYNA PROP> 21.39600 -992.48707 264.46401 2.93258 751.97715 DYNA INTERN> 89.96009 110.36442 0.00000 35.16619 27.71825 DYNA EXTERN> -191.78820 -1174.43567 0.00000 -149.79004 0.00000 DYNA PRESS> 0.00000 -501.31810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41965 257.38530 -1252.80495 311.72605 DYNA PROP> 21.39600 -991.51597 264.46401 3.90368 751.97715 DYNA INTERN> 89.96009 110.36442 0.00000 35.16619 27.71825 DYNA EXTERN> -191.78820 -1174.43567 0.00000 -149.79004 0.00000 DYNA PRESS> 0.00000 -501.31810 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 -994.25847 239.90342 -1234.16189 290.55329 DYNA PROP> 23.09293 -992.59861 248.20630 1.65986 699.49839 DYNA INTERN> 96.19987 109.27221 0.00000 39.08969 34.77609 DYNA EXTERN> -180.22564 -1183.83072 0.00000 -149.44337 0.00000 DYNA PRESS> 0.00000 -466.33226 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 -994.51913 236.49455 -1231.01368 286.42472 DYNA PROP> 22.48635 -992.51887 244.22501 2.00027 -212.11660 DYNA INTERN> 88.13079 109.99783 0.00000 52.03110 37.98021 DYNA EXTERN> -180.19013 -1188.84497 0.00000 -150.11851 0.00000 DYNA PRESS> 0.00000 141.41106 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> 473400 946.80000 -994.51913 236.49455 -1231.01368 286.42472 DYNA PROP> 22.48635 -992.31311 244.22501 2.20603 -212.11660 DYNA INTERN> 88.13079 109.99783 0.00000 52.03110 37.98021 DYNA EXTERN> -180.19013 -1188.84497 0.00000 -150.11851 0.00000 DYNA PRESS> 0.00000 141.41106 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 -994.49361 253.65245 -1248.14606 307.20510 DYNA PROP> 22.77075 -992.54751 261.55549 1.94610 308.07534 DYNA INTERN> 96.59306 98.52562 0.00000 38.08824 33.23682 DYNA EXTERN> -181.78364 -1180.63245 0.00000 -152.17370 0.00000 DYNA PRESS> 0.00000 -205.38356 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 -995.13559 250.48382 -1245.61941 303.36749 DYNA PROP> 21.35747 -992.62080 257.71078 2.51479 -169.20152 DYNA INTERN> 70.82011 111.46462 0.00000 38.90803 34.90306 DYNA EXTERN> -172.00972 -1177.13215 0.00000 -152.57336 0.00000 DYNA PRESS> 0.00000 112.80101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99186 OLD TEMPERATURE - 303.3675 NEW TEMPERATURE - 298.4514 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9904763 VELOCITY : 4.63123983E-14 9.13723901E-15 -7.91776250E-03 ANGULAR MOMENTUM : -22.617525 -102.61096 1.69109803E-09 KINETIC ENERGY : 0.11024725 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.32892 246.29049 -1245.61941 298.28884 DYNA PROP> 21.35747 -996.92222 253.51692 2.40670 -169.57626 DYNA INTERN> 70.82011 111.46462 0.00000 38.90803 34.90306 DYNA EXTERN> -172.00972 -1177.13215 0.00000 -152.57336 0.00000 DYNA PRESS> 0.00000 113.05084 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 -999.31154 243.72491 -1243.03645 295.18160 DYNA PROP> 21.87720 -996.84512 251.17798 2.46642 269.05788 DYNA INTERN> 81.14460 114.62884 0.00000 33.44846 34.47470 DYNA EXTERN> -180.37681 -1172.80234 0.00000 -153.55389 0.00000 DYNA PRESS> 0.00000 -179.37192 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 -998.74723 235.43103 -1234.17826 285.13666 DYNA PROP> 22.76463 -996.92592 243.56625 1.82131 34.39009 DYNA INTERN> 91.94101 107.32239 0.00000 38.38587 32.19285 DYNA EXTERN> -176.16276 -1176.01392 0.00000 -151.84370 0.00000 DYNA PRESS> 0.00000 -22.92673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74723 235.43103 -1234.17826 285.13666 DYNA PROP> 22.76463 -995.34206 243.56625 3.40517 34.39009 DYNA INTERN> 91.94101 107.32239 0.00000 38.38587 32.19285 DYNA EXTERN> -176.16276 -1176.01392 0.00000 -151.84370 0.00000 DYNA PRESS> 0.00000 -22.92673 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 -999.33578 239.43035 -1238.76613 289.98035 DYNA PROP> 21.53582 -996.79380 246.88281 2.54198 559.99332 DYNA INTERN> 86.05613 119.51723 0.00000 39.61350 37.04561 DYNA EXTERN> -186.04087 -1184.81474 0.00000 -150.14299 0.00000 DYNA PRESS> 0.00000 -373.32888 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 -999.76740 246.19045 -1245.95785 298.16768 DYNA PROP> 21.20240 -996.74650 253.15885 3.02090 815.65598 DYNA INTERN> 82.11716 112.50969 0.00000 44.31122 30.71339 DYNA EXTERN> -193.01976 -1174.95456 0.00000 -147.63499 0.00000 DYNA PRESS> 0.00000 -543.77065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.74842 245.06716 -1241.81558 296.80723 AVER PROP> 21.80345 -994.27886 252.47674 2.46957 252.70439 AVER INTERN> 84.08859 109.77378 0.00000 41.22072 35.14497 AVER EXTERN> -178.96978 -1181.89809 0.00000 -151.17579 0.00000 AVER PRESS> 0.00000 -168.46960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 948.00000 2.15488 9.47325 9.33578 11.47330 FLUC PROP> 0.72480 2.10625 9.20837 0.47013 274.22971 FLUC INTERN> 6.71345 6.94424 0.00000 5.63616 4.26781 FLUC EXTERN> 6.66792 6.21471 0.00000 2.45747 0.00000 FLUC PRESS> 0.00000 182.81981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.12167965E-03 -6.12167965E-03 E AT STEP 0 : -991.21496 -991.21496 CORR. COEFFICIENT : -0.83901556 -0.83901556 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.76740 246.19045 -1245.95785 298.16768 DYNA PROP> 21.20240 -998.59130 253.15885 1.17610 815.65598 DYNA INTERN> 82.11716 112.50969 0.00000 44.31122 30.71339 DYNA EXTERN> -193.01976 -1174.95456 0.00000 -147.63499 0.00000 DYNA PRESS> 0.00000 -543.77065 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 -998.83078 244.55182 -1243.38260 296.18309 DYNA PROP> 22.94691 -996.84765 252.38558 1.98312 -36.97524 DYNA INTERN> 88.12928 107.89640 0.00000 43.70121 27.74534 DYNA EXTERN> -177.97379 -1186.20840 0.00000 -146.67263 0.00000 DYNA PRESS> 0.00000 24.65016 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 -999.44671 249.37840 -1248.82511 302.02869 DYNA PROP> 21.85351 -996.70633 256.61004 2.74038 -7.24356 DYNA INTERN> 79.70913 107.59542 0.00000 39.13847 30.50731 DYNA EXTERN> -182.04283 -1176.01463 0.00000 -147.71798 0.00000 DYNA PRESS> 0.00000 4.82904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44671 249.37840 -1248.82511 302.02869 DYNA PROP> 21.85351 -995.81902 256.61004 3.62768 -7.24356 DYNA INTERN> 79.70913 107.59542 0.00000 39.13847 30.50731 DYNA EXTERN> -182.04283 -1176.01463 0.00000 -147.71798 0.00000 DYNA PRESS> 0.00000 4.82904 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 -999.21949 253.12747 -1252.34696 306.56928 DYNA PROP> 22.41247 -996.82005 260.60193 2.39944 103.55906 DYNA INTERN> 96.29644 100.62552 0.00000 29.39915 25.86739 DYNA EXTERN> -164.97238 -1191.89813 0.00000 -147.66495 0.00000 DYNA PRESS> 0.00000 -69.03937 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 -998.98126 242.32168 -1241.30294 293.48211 DYNA PROP> 21.75095 -996.79113 249.88796 2.19013 717.80635 DYNA INTERN> 90.59552 106.68463 0.00000 45.34467 31.28343 DYNA EXTERN> -186.28474 -1179.88701 0.00000 -149.03944 0.00000 DYNA PRESS> 0.00000 -478.53757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.98126 242.32168 -1241.30294 293.48211 DYNA PROP> 21.75095 -994.50289 249.88796 4.47838 717.80635 DYNA INTERN> 90.59552 106.68463 0.00000 45.34467 31.28343 DYNA EXTERN> -186.28474 -1179.88701 0.00000 -149.03944 0.00000 DYNA PRESS> 0.00000 -478.53757 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 -999.53241 255.88843 -1255.42085 309.91316 DYNA PROP> 21.12936 -996.76381 263.00890 2.76861 -139.36782 DYNA INTERN> 68.21039 117.06802 0.00000 35.47303 38.63671 DYNA EXTERN> -176.07396 -1191.85779 0.00000 -146.87725 0.00000 DYNA PRESS> 0.00000 92.91188 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 -999.20096 246.63473 -1245.83569 298.70575 DYNA PROP> 21.42081 -996.93979 254.09673 2.26118 1050.80349 DYNA INTERN> 84.95675 117.46115 0.00000 39.03118 37.65284 DYNA EXTERN> -192.56824 -1180.32521 0.00000 -152.04416 0.00000 DYNA PRESS> 0.00000 -700.53566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.20096 246.63473 -1245.83569 298.70575 DYNA PROP> 21.42081 -996.53408 254.09673 2.66688 1050.80349 DYNA INTERN> 84.95675 117.46115 0.00000 39.03118 37.65284 DYNA EXTERN> -192.56824 -1180.32521 0.00000 -152.04416 0.00000 DYNA PRESS> 0.00000 -700.53566 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 -999.12759 242.26786 -1241.39545 293.41693 DYNA PROP> 21.33948 -996.86492 249.59070 2.26267 597.63834 DYNA INTERN> 76.21637 119.51593 0.00000 37.93323 41.50412 DYNA EXTERN> -186.48732 -1176.35300 0.00000 -153.72478 0.00000 DYNA PRESS> 0.00000 -398.42556 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 -998.86532 224.23998 -1223.10530 271.58289 DYNA PROP> 22.21072 -996.96837 232.00467 1.89695 -117.26382 DYNA INTERN> 90.81097 119.05709 0.00000 33.79292 41.18999 DYNA EXTERN> -170.77237 -1182.11974 0.00000 -155.06415 0.00000 DYNA PRESS> 0.00000 78.17588 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> 474800 949.60000 -998.86532 224.23998 -1223.10530 271.58289 DYNA PROP> 22.21072 -995.33771 232.00467 3.52761 -117.26382 DYNA INTERN> 90.81097 119.05709 0.00000 33.79292 41.18999 DYNA EXTERN> -170.77237 -1182.11974 0.00000 -155.06415 0.00000 DYNA PRESS> 0.00000 78.17588 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 -998.82230 237.33813 -1236.16042 287.44640 DYNA PROP> 21.53391 -996.84723 244.73640 1.97507 591.44729 DYNA INTERN> 79.87297 113.09740 0.00000 45.72715 40.09308 DYNA EXTERN> -187.27660 -1171.41264 0.00000 -156.26178 0.00000 DYNA PRESS> 0.00000 -394.29820 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 -999.67851 245.04708 -1244.72558 296.78291 DYNA PROP> 20.72263 -996.81184 251.74223 2.86667 71.10982 DYNA INTERN> 75.22311 106.85457 0.00000 39.23386 41.45496 DYNA EXTERN> -178.85791 -1172.64672 0.00000 -155.98744 0.00000 DYNA PRESS> 0.00000 -47.40655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.25368 245.79613 -1245.04980 297.69011 AVER PROP> 21.67829 -996.81940 253.10011 2.43428 252.77865 AVER INTERN> 83.30952 109.17417 0.00000 41.10204 35.24529 AVER EXTERN> -181.29841 -1182.07072 0.00000 -150.51169 0.00000 AVER PRESS> 0.00000 -168.51910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 950.00000 0.33016 8.20108 8.40395 9.93254 FLUC PROP> 0.59647 0.05685 8.01474 0.35751 279.83418 FLUC INTERN> 6.10048 7.29995 0.00000 4.63355 4.45110 FLUC EXTERN> 7.11909 6.56217 0.00000 3.63600 0.00000 FLUC PRESS> 0.00000 186.55612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.46217566E-05 -9.46217566E-05 E AT STEP 0 : -996.77204 -996.77204 CORR. COEFFICIENT : -0.48045448 -0.48045448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.67851 245.04708 -1244.72558 296.78291 DYNA PROP> 20.72263 -999.92024 251.74223 -0.24174 71.10982 DYNA INTERN> 75.22311 106.85457 0.00000 39.23386 41.45496 DYNA EXTERN> -178.85791 -1172.64672 0.00000 -155.98744 0.00000 DYNA PRESS> 0.00000 -47.40655 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 -998.27910 230.38367 -1228.66277 279.02367 DYNA PROP> 23.12341 -997.00990 238.59211 1.26920 311.65147 DYNA INTERN> 87.51618 121.37731 0.00000 38.37672 36.51038 DYNA EXTERN> -171.64086 -1185.12142 0.00000 -155.68108 0.00000 DYNA PRESS> 0.00000 -207.76765 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 -998.94358 236.17235 -1235.11593 286.03450 DYNA PROP> 21.45716 -996.85852 243.58790 2.08505 -165.72708 DYNA INTERN> 74.52367 129.33389 0.00000 41.49076 39.13487 DYNA EXTERN> -180.66325 -1188.34645 0.00000 -150.58942 0.00000 DYNA PRESS> 0.00000 110.48472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.94358 236.17235 -1235.11593 286.03450 DYNA PROP> 21.45716 -996.44089 243.58790 2.50269 -165.72708 DYNA INTERN> 74.52367 129.33389 0.00000 41.49076 39.13487 DYNA EXTERN> -180.66325 -1188.34645 0.00000 -150.58942 0.00000 DYNA PRESS> 0.00000 110.48472 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 -999.45606 240.92312 -1240.37917 291.78827 DYNA PROP> 20.69028 -996.75666 247.98275 2.69940 406.06437 DYNA INTERN> 73.72337 124.99193 0.00000 42.33874 32.30386 DYNA EXTERN> -174.94934 -1188.59528 0.00000 -150.19246 0.00000 DYNA PRESS> 0.00000 -270.70958 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 -999.20497 241.49259 -1240.69756 292.47798 DYNA PROP> 21.24278 -996.78249 248.77406 2.42248 446.14773 DYNA INTERN> 76.20129 121.24535 0.00000 39.65594 39.90470 DYNA EXTERN> -183.02304 -1185.57630 0.00000 -149.10548 0.00000 DYNA PRESS> 0.00000 -297.43182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.20497 241.49259 -1240.69756 292.47798 DYNA PROP> 21.24278 -996.83111 248.77406 2.37386 446.14773 DYNA INTERN> 76.20129 121.24535 0.00000 39.65594 39.90470 DYNA EXTERN> -183.02304 -1185.57630 0.00000 -149.10548 0.00000 DYNA PRESS> 0.00000 -297.43182 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 -999.38391 251.18399 -1250.56791 304.21549 DYNA PROP> 20.99129 -996.74398 258.39365 2.63993 524.74689 DYNA INTERN> 78.89800 106.15391 0.00000 41.80868 28.52468 DYNA EXTERN> -172.92072 -1185.41732 0.00000 -147.61512 0.00000 DYNA PRESS> 0.00000 -349.83126 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 -998.62958 250.61550 -1249.24508 303.52697 DYNA PROP> 21.93392 -996.81293 258.43902 1.81666 355.97662 DYNA INTERN> 78.92462 105.14731 0.00000 44.61808 28.19162 DYNA EXTERN> -182.73079 -1173.84001 0.00000 -149.55592 0.00000 DYNA PRESS> 0.00000 -237.31775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62958 250.61550 -1249.24508 303.52697 DYNA PROP> 21.93392 -994.38370 258.43902 4.24588 355.97662 DYNA INTERN> 78.92462 105.14731 0.00000 44.61808 28.19162 DYNA EXTERN> -182.73079 -1173.84001 0.00000 -149.55592 0.00000 DYNA PRESS> 0.00000 -237.31775 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 -999.65646 248.10625 -1247.76271 300.48795 DYNA PROP> 20.88719 -996.72991 254.92469 2.92655 118.37536 DYNA INTERN> 80.41038 107.07857 0.00000 41.25476 33.30170 DYNA EXTERN> -181.04480 -1180.63597 0.00000 -148.12734 0.00000 DYNA PRESS> 0.00000 -78.91690 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 -999.81213 252.56743 -1252.37956 305.89101 DYNA PROP> 20.85388 -996.82845 259.30995 2.98368 477.57435 DYNA INTERN> 81.06787 109.00814 0.00000 47.75947 33.77362 DYNA EXTERN> -192.14107 -1179.70713 0.00000 -152.14047 0.00000 DYNA PRESS> 0.00000 -318.38290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475800 951.60000 -999.81213 252.56743 -1252.37956 305.89101 DYNA PROP> 20.85388 -997.95556 259.30995 1.85657 477.57435 DYNA INTERN> 81.06787 109.00814 0.00000 47.75947 33.77362 DYNA EXTERN> -192.14107 -1179.70713 0.00000 -152.14047 0.00000 DYNA PRESS> 0.00000 -318.38290 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 -999.12270 256.64266 -1255.76536 310.82663 DYNA PROP> 21.69433 -996.88708 264.00135 2.23562 1.14581 DYNA INTERN> 85.84240 99.84565 0.00000 37.13762 35.96450 DYNA EXTERN> -193.83617 -1170.66272 0.00000 -150.05665 0.00000 DYNA PRESS> 0.00000 -0.76387 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 -999.45158 247.24904 -1246.70062 299.44977 DYNA PROP> 20.90247 -996.90774 254.15654 2.54384 324.26011 DYNA INTERN> 80.13304 97.66500 0.00000 39.27455 35.45944 DYNA EXTERN> -171.91108 -1176.66276 0.00000 -150.65882 0.00000 DYNA PRESS> 0.00000 -216.17341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.22479 244.63526 -1243.86005 296.28415 AVER PROP> 21.44642 -996.81657 251.85768 2.40821 238.40025 AVER INTERN> 81.83521 110.51574 0.00000 41.48996 34.58860 AVER EXTERN> -179.60241 -1182.19944 0.00000 -150.48772 0.00000 AVER PRESS> 0.00000 -158.93350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 952.00000 0.38079 7.88275 8.14006 9.54701 FLUC PROP> 0.63165 0.06720 7.63794 0.41215 232.96486 FLUC INTERN> 6.26722 7.39975 0.00000 4.76610 4.39632 FLUC EXTERN> 6.16401 7.22738 0.00000 2.53681 0.00000 FLUC PRESS> 0.00000 155.30991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.28429197E-05 -2.28429197E-05 E AT STEP 0 : -996.80514 -996.80514 CORR. COEFFICIENT : -9.81285914E-02 -9.81285914E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.45158 247.24904 -1246.70062 299.44977 DYNA PROP> 20.90247 -996.96037 254.15654 2.49120 324.26011 DYNA INTERN> 80.13304 97.66500 0.00000 39.27455 35.45944 DYNA EXTERN> -171.91108 -1176.66276 0.00000 -150.65882 0.00000 DYNA PRESS> 0.00000 -216.17341 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 -999.46731 248.98881 -1248.45611 301.55684 DYNA PROP> 21.12734 -997.05803 256.00639 2.40928 -110.19147 DYNA INTERN> 74.85579 105.87427 0.00000 41.15551 37.93710 DYNA EXTERN> -169.21791 -1187.26736 0.00000 -151.79352 0.00000 DYNA PRESS> 0.00000 73.46098 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 -998.91464 232.11873 -1231.03337 281.12505 DYNA PROP> 21.86385 -996.97611 239.51890 1.93853 695.18802 DYNA INTERN> 87.38168 116.88977 0.00000 41.59241 36.91997 DYNA EXTERN> -180.12220 -1178.55314 0.00000 -155.14187 0.00000 DYNA PRESS> 0.00000 -463.45868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91464 232.11873 -1231.03337 281.12505 DYNA PROP> 21.86385 -997.60645 239.51890 1.30819 695.18802 DYNA INTERN> 87.38168 116.88977 0.00000 41.59241 36.91997 DYNA EXTERN> -180.12220 -1178.55314 0.00000 -155.14187 0.00000 DYNA PRESS> 0.00000 -463.45868 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 -999.29931 233.31775 -1232.61706 282.57722 DYNA PROP> 21.11448 -996.95563 240.38989 2.34368 79.14102 DYNA INTERN> 76.59065 118.47400 0.00000 43.88903 35.27388 DYNA EXTERN> -162.07410 -1191.31500 0.00000 -153.45553 0.00000 DYNA PRESS> 0.00000 -52.76068 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 -998.96786 229.59555 -1228.56341 278.06916 DYNA PROP> 21.51778 -996.77033 236.47775 2.19754 88.39645 DYNA INTERN> 79.11767 104.79439 0.00000 50.44494 38.66495 DYNA EXTERN> -159.56073 -1190.90014 0.00000 -151.12449 0.00000 DYNA PRESS> 0.00000 -58.93097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.96786 229.59555 -1228.56341 278.06916 DYNA PROP> 21.51778 -996.00286 236.47775 2.96500 88.39645 DYNA INTERN> 79.11767 104.79439 0.00000 50.44494 38.66495 DYNA EXTERN> -159.56073 -1190.90014 0.00000 -151.12449 0.00000 DYNA PRESS> 0.00000 -58.93097 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 -998.65132 231.62923 -1230.28055 280.53220 DYNA PROP> 21.61358 -996.77986 238.88079 1.87146 -148.04491 DYNA INTERN> 73.32403 115.49035 0.00000 46.46324 38.28903 DYNA EXTERN> -171.16024 -1179.15931 0.00000 -153.52766 0.00000 DYNA PRESS> 0.00000 98.69661 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 -998.99768 243.39762 -1242.39530 294.78521 DYNA PROP> 20.93808 -996.80165 250.38426 2.19603 222.88315 DYNA INTERN> 81.67826 106.94575 0.00000 40.90753 29.93219 DYNA EXTERN> -180.43628 -1169.35184 0.00000 -152.07091 0.00000 DYNA PRESS> 0.00000 -148.58877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99768 243.39762 -1242.39530 294.78521 DYNA PROP> 20.93808 -997.83033 250.38426 1.16736 222.88315 DYNA INTERN> 81.67826 106.94575 0.00000 40.90753 29.93219 DYNA EXTERN> -180.43628 -1169.35184 0.00000 -152.07091 0.00000 DYNA PRESS> 0.00000 -148.58877 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 -999.22616 246.99779 -1246.22395 299.14547 DYNA PROP> 21.01202 -996.76160 253.79085 2.46456 414.77107 DYNA INTERN> 83.50155 114.73392 0.00000 38.21318 30.98794 DYNA EXTERN> -180.64370 -1180.47272 0.00000 -152.54411 0.00000 DYNA PRESS> 0.00000 -276.51405 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 -999.86485 247.40307 -1247.26792 299.63631 DYNA PROP> 19.57703 -996.86274 253.70663 3.00211 -211.34397 DYNA INTERN> 66.71466 112.09722 0.00000 49.76309 37.21417 DYNA EXTERN> -176.00488 -1180.68131 0.00000 -156.37087 0.00000 DYNA PRESS> 0.00000 140.89598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.86485 247.40307 -1247.26792 299.63631 DYNA PROP> 19.57703 -998.89576 253.70663 0.96909 -211.34397 DYNA INTERN> 66.71466 112.09722 0.00000 49.76309 37.21417 DYNA EXTERN> -176.00488 -1180.68131 0.00000 -156.37087 0.00000 DYNA PRESS> 0.00000 140.89598 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 -998.82637 229.83869 -1228.66507 278.36364 DYNA PROP> 21.32212 -996.93835 236.99720 1.88802 -208.63920 DYNA INTERN> 78.70147 102.31244 0.00000 48.92002 39.60058 DYNA EXTERN> -166.63543 -1175.16433 0.00000 -156.39981 0.00000 DYNA PRESS> 0.00000 139.09280 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 -998.94887 231.74888 -1230.69774 280.67711 DYNA PROP> 22.08319 -996.99220 239.00601 1.95667 691.26880 DYNA INTERN> 92.45067 93.72810 0.00000 47.83190 36.71427 DYNA EXTERN> -186.16383 -1157.34700 0.00000 -157.91186 0.00000 DYNA PRESS> 0.00000 -460.84587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.19653 242.72307 -1241.91960 293.96824 AVER PROP> 21.05289 -996.88723 249.65249 2.30930 261.66715 AVER INTERN> 77.96493 109.29415 0.00000 42.36027 34.80567 AVER EXTERN> -174.05683 -1178.01067 0.00000 -154.27713 0.00000 AVER PRESS> 0.00000 -174.44477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 954.00000 0.32888 7.73411 7.93332 9.36698 FLUC PROP> 0.53686 0.09505 7.54910 0.33631 268.72440 FLUC INTERN> 6.25065 7.21908 0.00000 4.55793 4.18945 FLUC EXTERN> 7.54407 7.12779 0.00000 2.24708 0.00000 FLUC PRESS> 0.00000 179.14960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.07629266E-05 6.07629266E-05 E AT STEP 0 : -996.91764 -996.91764 CORR. COEFFICIENT : 0.18454122 0.18454122 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.94887 231.74888 -1230.69774 280.67711 DYNA PROP> 22.08319 -997.01369 239.00601 1.93518 691.26880 DYNA INTERN> 92.45067 93.72810 0.00000 47.83190 36.71427 DYNA EXTERN> -186.16383 -1157.34700 0.00000 -157.91186 0.00000 DYNA PRESS> 0.00000 -460.84587 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 -999.15865 238.23697 -1237.39562 288.53501 DYNA PROP> 21.55585 -996.87848 245.44984 2.28017 768.05755 DYNA INTERN> 81.63421 111.54993 0.00000 36.10862 34.05133 DYNA EXTERN> -185.73270 -1161.51072 0.00000 -153.49629 0.00000 DYNA PRESS> 0.00000 -512.03837 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 -999.36504 239.32492 -1238.68996 289.85265 DYNA PROP> 20.99213 -996.66579 246.12578 2.69926 336.94950 DYNA INTERN> 82.23825 112.83606 0.00000 32.40354 28.69382 DYNA EXTERN> -166.61514 -1177.97012 0.00000 -150.27636 0.00000 DYNA PRESS> 0.00000 -224.63300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.36504 239.32492 -1238.68996 289.85265 DYNA PROP> 20.99213 -998.22203 246.12578 1.14302 336.94950 DYNA INTERN> 82.23825 112.83606 0.00000 32.40354 28.69382 DYNA EXTERN> -166.61514 -1177.97012 0.00000 -150.27636 0.00000 DYNA PRESS> 0.00000 -224.63300 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 -998.76705 240.00120 -1238.76825 290.67172 DYNA PROP> 21.66883 -996.63761 247.32286 2.12944 152.00335 DYNA INTERN> 87.52645 112.81846 0.00000 35.59749 36.77492 DYNA EXTERN> -162.05632 -1204.91364 0.00000 -144.51561 0.00000 DYNA PRESS> 0.00000 -101.33556 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 -998.69412 254.56244 -1253.25656 308.30721 DYNA PROP> 21.59001 -996.70018 261.92237 1.99394 676.76633 DYNA INTERN> 87.30344 101.14668 0.00000 35.00450 40.75131 DYNA EXTERN> -178.68431 -1191.69469 0.00000 -147.08348 0.00000 DYNA PRESS> 0.00000 -451.17755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69412 254.56244 -1253.25656 308.30721 DYNA PROP> 21.59001 -998.86214 261.92237 -0.16802 676.76633 DYNA INTERN> 87.30344 101.14668 0.00000 35.00450 40.75131 DYNA EXTERN> -178.68431 -1191.69469 0.00000 -147.08348 0.00000 DYNA PRESS> 0.00000 -451.17755 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 -998.90597 248.20118 -1247.10715 300.60293 DYNA PROP> 21.29215 -996.70199 255.42165 2.20398 414.58729 DYNA INTERN> 74.88159 113.58271 0.00000 39.32536 41.35060 DYNA EXTERN> -184.17356 -1185.09776 0.00000 -146.97609 0.00000 DYNA PRESS> 0.00000 -276.39153 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 -999.31815 250.75446 -1250.07261 303.69528 DYNA PROP> 21.27439 -996.68490 257.41697 2.63325 185.42403 DYNA INTERN> 83.19816 96.17866 0.00000 43.09067 35.62566 DYNA EXTERN> -172.27488 -1193.29924 0.00000 -142.59164 0.00000 DYNA PRESS> 0.00000 -123.61602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.31815 250.75446 -1250.07261 303.69528 DYNA PROP> 21.27439 -995.23435 257.41697 4.08380 185.42403 DYNA INTERN> 83.19816 96.17866 0.00000 43.09067 35.62566 DYNA EXTERN> -172.27488 -1193.29924 0.00000 -142.59164 0.00000 DYNA PRESS> 0.00000 -123.61602 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 -999.61588 242.13435 -1241.75023 293.25523 DYNA PROP> 20.09904 -996.77780 248.43667 2.83809 142.81626 DYNA INTERN> 68.88646 102.33321 0.00000 45.17146 46.56926 DYNA EXTERN> -177.89099 -1183.08938 0.00000 -143.73025 0.00000 DYNA PRESS> 0.00000 -95.21084 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 -998.88558 249.48134 -1248.36692 302.15336 DYNA PROP> 21.57980 -996.89056 256.52890 1.99502 -185.66556 DYNA INTERN> 82.47858 93.17660 0.00000 38.27298 34.24440 DYNA EXTERN> -163.68762 -1188.55279 0.00000 -144.29907 0.00000 DYNA PRESS> 0.00000 123.77704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03416 OLD TEMPERATURE - 302.1534 NEW TEMPERATURE - 323.1506 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0939513 VELOCITY : -5.84337461E-14 -4.66795722E-15 -5.36851949E-03 ANGULAR MOMENTUM : 143.54239 29.349633 -2.17449651E-10 KINETIC ENERGY : 5.06841160E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.65485 266.71207 -1248.36692 323.02195 DYNA PROP> 21.57980 -979.30185 273.76206 2.35300 -184.14126 DYNA INTERN> 82.47858 93.17660 0.00000 38.27298 34.24440 DYNA EXTERN> -163.68762 -1188.55279 0.00000 -144.29907 0.00000 DYNA PRESS> 0.00000 122.76084 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 -981.43248 246.51581 -1227.94829 298.56174 DYNA PROP> 21.59434 -979.27124 253.78093 2.16124 21.69445 DYNA INTERN> 82.19534 107.24622 0.00000 44.71534 38.20796 DYNA EXTERN> -172.41121 -1182.76665 0.00000 -145.13530 0.00000 DYNA PRESS> 0.00000 -14.46297 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 -981.55492 247.70357 -1229.25850 300.00026 DYNA PROP> 21.58349 -979.31480 254.94495 2.24012 584.61825 DYNA INTERN> 88.33024 107.70677 0.00000 48.76666 42.45775 DYNA EXTERN> -179.79389 -1186.36853 0.00000 -150.35750 0.00000 DYNA PRESS> 0.00000 -389.74550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.59840 245.05176 -1240.65016 296.78859 AVER PROP> 21.21939 -993.25942 252.06624 2.33898 244.47667 AVER INTERN> 79.20989 109.73594 0.00000 39.22060 36.99061 AVER EXTERN> -174.40768 -1184.27896 0.00000 -147.12057 0.00000 AVER PRESS> 0.00000 -162.98445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 956.00000 6.99379 9.87246 10.06309 11.95679 FLUC PROP> 0.64450 6.99178 9.68644 0.41159 232.32000 FLUC INTERN> 5.90327 6.75980 0.00000 4.58751 4.56100 FLUC EXTERN> 6.96803 9.76589 0.00000 3.51934 0.00000 FLUC PRESS> 0.00000 154.88000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67972715E-02 1.67972715E-02 E AT STEP 0 : -1001.6665 -1001.6665 CORR. COEFFICIENT : 0.69352158 0.69352158 VELOCITIES HAVE BEEN SCALED - 0.98251 OLD TEMPERATURE - 300.0003 NEW TEMPERATURE - 289.5957 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0822653 VELOCITY : -6.25395156E-15 -3.17287252E-15 3.35373297E-03 ANGULAR MOMENTUM : 110.39590 143.78446 7.76807972E-11 KINETIC ENERGY : 1.97797031E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.22851 239.02998 -1229.25850 289.49545 DYNA PROP> 21.58349 -987.81394 246.26904 2.41458 583.52014 DYNA INTERN> 88.33024 107.70677 0.00000 48.76666 42.45775 DYNA EXTERN> -179.79389 -1186.36853 0.00000 -150.35750 0.00000 DYNA PRESS> 0.00000 -389.01343 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 -990.83239 251.90641 -1242.73880 305.09042 DYNA PROP> 20.91756 -988.04527 258.69588 2.78711 364.32148 DYNA INTERN> 83.95941 110.15134 0.00000 36.31272 35.42734 DYNA EXTERN> -170.13147 -1190.47214 0.00000 -147.98598 0.00000 DYNA PRESS> 0.00000 -242.88099 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 -990.47652 260.59531 -1251.07183 315.61378 DYNA PROP> 20.94759 -988.04432 267.43369 2.43220 405.96905 DYNA INTERN> 83.23739 117.56681 0.00000 38.17763 36.45406 DYNA EXTERN> -183.30512 -1196.51088 0.00000 -146.69171 0.00000 DYNA PRESS> 0.00000 -270.64603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97827 OLD TEMPERATURE - 315.6138 NEW TEMPERATURE - 302.0475 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0716737 VELOCITY : 2.60506609E-15 1.32969703E-14 1.64848265E-03 ANGULAR MOMENTUM : 120.26183 25.898385 -1.40224214E-10 KINETIC ENERGY : 4.77893994E-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> 478200 956.40000 -1001.72027 249.35156 -1251.07183 301.99618 DYNA PROP> 20.94759 -999.44014 256.18627 2.28013 404.47065 DYNA INTERN> 83.23739 117.56681 0.00000 38.17763 36.45406 DYNA EXTERN> -183.30512 -1196.51088 0.00000 -146.69171 0.00000 DYNA PRESS> 0.00000 -269.64710 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 -1001.59482 231.76068 -1233.35549 280.69140 DYNA PROP> 21.06713 -999.48026 238.89810 2.11456 -224.38146 DYNA INTERN> 69.46271 120.47108 0.00000 33.34485 41.14921 DYNA EXTERN> -163.98612 -1187.78106 0.00000 -146.01616 0.00000 DYNA PRESS> 0.00000 149.58764 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 -1002.13643 245.09843 -1247.23487 296.84511 DYNA PROP> 20.78811 -999.43847 251.64439 2.69796 509.91208 DYNA INTERN> 86.88661 97.17596 0.00000 32.61942 37.22571 DYNA EXTERN> -167.10289 -1184.41571 0.00000 -149.62397 0.00000 DYNA PRESS> 0.00000 -339.94139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.13643 245.09843 -1247.23487 296.84511 DYNA PROP> 20.78811 -998.50990 251.64439 3.62653 509.91208 DYNA INTERN> 86.88661 97.17596 0.00000 32.61942 37.22571 DYNA EXTERN> -167.10289 -1184.41571 0.00000 -149.62397 0.00000 DYNA PRESS> 0.00000 -339.94139 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 -1001.80711 233.36870 -1235.17581 282.63892 DYNA PROP> 21.04339 -999.49450 240.34562 2.31261 -128.14915 DYNA INTERN> 78.95043 116.90316 0.00000 38.69765 41.32439 DYNA EXTERN> -165.69901 -1194.16024 0.00000 -151.19218 0.00000 DYNA PRESS> 0.00000 85.43277 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 -1002.14671 249.17764 -1251.32435 301.78554 DYNA PROP> 20.25063 -999.30885 255.70743 2.83786 121.45562 DYNA INTERN> 75.06036 106.63885 0.00000 37.38514 29.83327 DYNA EXTERN> -160.41763 -1190.85241 0.00000 -148.97195 0.00000 DYNA PRESS> 0.00000 -80.97041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03573 OLD TEMPERATURE - 301.7855 NEW TEMPERATURE - 323.7387 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0746350 VELOCITY : -3.96126107E-15 -9.50971598E-15 -3.62991597E-04 ANGULAR MOMENTUM : 345.47111 37.945881 5.06785117E-10 KINETIC ENERGY : 2.31715962E-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> 478600 957.20000 -984.32405 267.00030 -1251.32435 323.37103 DYNA PROP> 20.25063 -982.14524 273.53704 2.17881 124.11586 DYNA INTERN> 75.06036 106.63885 0.00000 37.38514 29.83327 DYNA EXTERN> -160.41763 -1190.85241 0.00000 -148.97195 0.00000 DYNA PRESS> 0.00000 -82.74391 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 -983.63067 250.47505 -1234.10572 303.35687 DYNA PROP> 21.78722 -981.28604 257.78305 2.34463 82.20304 DYNA INTERN> 83.78025 100.14104 0.00000 49.21151 38.86264 DYNA EXTERN> -173.50154 -1182.36241 0.00000 -150.23722 0.00000 DYNA PRESS> 0.00000 -54.80203 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 -984.00483 248.87342 -1232.87825 301.41709 DYNA PROP> 20.92040 -981.29519 255.92046 2.70964 113.34190 DYNA INTERN> 81.34190 113.87854 0.00000 37.03505 31.95350 DYNA EXTERN> -175.60309 -1166.85233 0.00000 -154.63181 0.00000 DYNA PRESS> 0.00000 -75.56127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.00483 248.87342 -1232.87825 301.41709 DYNA PROP> 20.92040 -981.41588 255.92046 2.58895 113.34190 DYNA INTERN> 81.34190 113.87854 0.00000 37.03505 31.95350 DYNA EXTERN> -175.60309 -1166.85233 0.00000 -154.63181 0.00000 DYNA PRESS> 0.00000 -75.56127 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 -983.41192 235.33979 -1218.75171 285.02616 DYNA PROP> 22.47957 -981.38226 243.03398 2.02966 672.39819 DYNA INTERN> 90.10052 120.98460 0.00000 44.16340 35.21916 DYNA EXTERN> -172.37717 -1182.55755 0.00000 -154.28468 0.00000 DYNA PRESS> 0.00000 -448.26546 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 -984.34184 261.46440 -1245.80624 316.66636 DYNA PROP> 20.55312 -981.32069 268.31547 3.02116 446.16148 DYNA INTERN> 76.47499 114.40036 0.00000 38.89573 32.16290 DYNA EXTERN> -168.34243 -1185.43679 0.00000 -153.96101 0.00000 DYNA PRESS> 0.00000 -297.44099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.29779 246.83666 -1239.13445 298.95032 AVER PROP> 21.29187 -989.92636 253.94986 2.37143 251.74285 AVER INTERN> 79.76598 111.78605 0.00000 38.58020 37.70212 AVER EXTERN> -171.77932 -1185.10583 0.00000 -150.08366 0.00000 AVER PRESS> 0.00000 -167.82857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 958.00000 8.12860 10.36181 10.41678 12.54946 FLUC PROP> 0.62130 8.17382 10.24970 0.36917 274.44281 FLUC INTERN> 6.15920 7.19235 0.00000 4.87245 4.15029 FLUC EXTERN> 6.59463 7.16740 0.00000 2.46311 0.00000 FLUC PRESS> 0.00000 182.96187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52284450E-02 1.52284450E-02 E AT STEP 0 : -997.54820 -997.54820 CORR. COEFFICIENT : 0.53782329 0.53782329 VELOCITIES HAVE BEEN SCALED - 0.98154 OLD TEMPERATURE - 316.6664 NEW TEMPERATURE - 305.0803 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0824411 VELOCITY : -9.37499296E-15 -7.86216825E-15 -1.23676684E-03 ANGULAR MOMENTUM : -7.4965436 29.068798 6.18299848E-10 KINETIC ENERGY : 2.68991449E-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> 479000 958.00000 -993.91373 251.89251 -1245.80624 305.07359 DYNA PROP> 20.55312 -991.63004 258.74196 2.28369 445.17546 DYNA INTERN> 76.47499 114.40036 0.00000 38.89573 32.16290 DYNA EXTERN> -168.34243 -1185.43679 0.00000 -153.96101 0.00000 DYNA PRESS> 0.00000 -296.78364 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 -994.00995 256.55870 -1250.56865 310.72494 DYNA PROP> 20.61440 -991.10357 263.30354 2.90638 251.54331 DYNA INTERN> 73.15035 99.81897 0.00000 45.97563 37.96490 DYNA EXTERN> -168.58154 -1185.93736 0.00000 -152.95961 0.00000 DYNA PRESS> 0.00000 -167.69554 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 -994.02271 245.14323 -1239.16594 296.89936 DYNA PROP> 21.07314 -991.10901 252.00171 2.91370 451.40606 DYNA INTERN> 78.39147 114.52418 0.00000 36.12826 38.74695 DYNA EXTERN> -167.50166 -1186.03918 0.00000 -153.41595 0.00000 DYNA PRESS> 0.00000 -300.93737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02271 245.14323 -1239.16594 296.89936 DYNA PROP> 21.07314 -988.47509 252.00171 5.54761 451.40606 DYNA INTERN> 78.39147 114.52418 0.00000 36.12826 38.74695 DYNA EXTERN> -167.50166 -1186.03918 0.00000 -153.41595 0.00000 DYNA PRESS> 0.00000 -300.93737 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 -993.27715 242.78320 -1236.06034 294.04107 DYNA PROP> 22.10034 -991.07405 250.26859 2.20309 286.97622 DYNA INTERN> 89.74797 109.84476 0.00000 38.64120 37.95635 DYNA EXTERN> -179.09292 -1180.61530 0.00000 -152.54241 0.00000 DYNA PRESS> 0.00000 -191.31748 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 -993.22216 247.36279 -1240.58495 299.58752 DYNA PROP> 21.67219 -991.01552 254.66876 2.20664 309.63501 DYNA INTERN> 81.38513 111.03240 0.00000 44.46351 35.21382 DYNA EXTERN> -169.87926 -1192.25634 0.00000 -150.54420 0.00000 DYNA PRESS> 0.00000 -206.42334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.22216 247.36279 -1240.58495 299.58752 DYNA PROP> 21.67219 -990.91481 254.66876 2.30735 309.63501 DYNA INTERN> 81.38513 111.03240 0.00000 44.46351 35.21382 DYNA EXTERN> -169.87926 -1192.25634 0.00000 -150.54420 0.00000 DYNA PRESS> 0.00000 -206.42334 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 -993.46923 249.57352 -1243.04275 302.26501 DYNA PROP> 21.04473 -990.86544 256.40505 2.60379 -38.78223 DYNA INTERN> 75.46107 108.47174 0.00000 44.25489 30.88829 DYNA EXTERN> -165.97844 -1187.93428 0.00000 -148.20602 0.00000 DYNA PRESS> 0.00000 25.85482 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 -993.36126 246.78126 -1240.14252 298.88322 DYNA PROP> 20.74033 -990.86579 253.65444 2.49548 -19.73024 DYNA INTERN> 70.84690 119.50659 0.00000 43.06441 36.87789 DYNA EXTERN> -175.37927 -1190.85441 0.00000 -144.20464 0.00000 DYNA PRESS> 0.00000 13.15349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.36126 246.78126 -1240.14252 298.88322 DYNA PROP> 20.74033 -989.28195 253.65444 4.07931 -19.73024 DYNA INTERN> 70.84690 119.50659 0.00000 43.06441 36.87789 DYNA EXTERN> -175.37927 -1190.85441 0.00000 -144.20464 0.00000 DYNA PRESS> 0.00000 13.15349 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 -993.70032 251.97121 -1245.67154 305.16891 DYNA PROP> 21.03729 -990.90120 258.66546 2.79913 191.69538 DYNA INTERN> 73.63156 99.08850 0.00000 33.88359 39.05780 DYNA EXTERN> -164.46139 -1178.81238 0.00000 -148.05922 0.00000 DYNA PRESS> 0.00000 -127.79692 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 -994.39827 263.96113 -1258.35940 319.69021 DYNA PROP> 19.56951 -990.77013 269.99918 3.62814 632.37056 DYNA INTERN> 74.47448 101.54151 0.00000 41.05090 34.26429 DYNA EXTERN> -176.02415 -1185.32762 0.00000 -148.33880 0.00000 DYNA PRESS> 0.00000 -421.58038 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> 479800 959.60000 -994.39827 263.96113 -1258.35940 319.69021 DYNA PROP> 19.56951 -990.70484 269.99918 3.69343 632.37056 DYNA INTERN> 74.47448 101.54151 0.00000 41.05090 34.26429 DYNA EXTERN> -176.02415 -1185.32762 0.00000 -148.33880 0.00000 DYNA PRESS> 0.00000 -421.58038 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 -993.67553 253.81026 -1247.48579 307.39623 DYNA PROP> 20.50534 -990.84768 260.61120 2.82785 -375.49860 DYNA INTERN> 71.40408 108.44041 0.00000 35.71539 29.04078 DYNA EXTERN> -163.35180 -1184.34926 0.00000 -144.38537 0.00000 DYNA PRESS> 0.00000 250.33240 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 -993.83353 259.12232 -1252.95586 313.82981 DYNA PROP> 20.66377 -990.80110 265.76319 3.03244 564.76645 DYNA INTERN> 78.64572 101.59442 0.00000 40.10625 32.39164 DYNA EXTERN> -176.43343 -1180.50311 0.00000 -148.75735 0.00000 DYNA PRESS> 0.00000 -376.51096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.37665 244.95934 -1238.33599 296.67664 AVER PROP> 21.35362 -990.99519 252.10444 2.38145 260.52568 AVER INTERN> 79.19828 111.11721 0.00000 41.24131 36.32253 AVER EXTERN> -173.19808 -1183.62963 0.00000 -149.38760 0.00000 AVER PRESS> 0.00000 -173.68379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 960.00000 0.34587 7.96144 8.16194 9.64230 FLUC PROP> 0.57842 0.11069 7.74480 0.35003 248.63307 FLUC INTERN> 5.70528 7.40713 0.00000 4.68214 4.36359 FLUC EXTERN> 6.74575 5.84363 0.00000 3.16585 0.00000 FLUC PRESS> 0.00000 165.75538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04911953E-04 3.04911953E-04 E AT STEP 0 : -991.14780 -991.14780 CORR. COEFFICIENT : 0.79519620 0.79519620 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.83353 259.12232 -1252.95586 313.82981 DYNA PROP> 20.66377 -990.46157 265.76319 3.37196 564.76645 DYNA INTERN> 78.64572 101.59442 0.00000 40.10625 32.39164 DYNA EXTERN> -176.43343 -1180.50311 0.00000 -148.75735 0.00000 DYNA PRESS> 0.00000 -376.51096 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 -993.04359 249.57206 -1242.61566 302.26324 DYNA PROP> 22.11736 -990.85452 256.97597 2.18907 -238.15138 DYNA INTERN> 82.67609 117.12901 0.00000 41.14678 26.08206 DYNA EXTERN> -167.99553 -1194.53521 0.00000 -147.11885 0.00000 DYNA PRESS> 0.00000 158.76758 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 -993.18836 249.63358 -1242.82194 302.33774 DYNA PROP> 21.69429 -990.85365 256.69866 2.33470 167.03647 DYNA INTERN> 88.75080 111.56898 0.00000 37.34954 39.98004 DYNA EXTERN> -176.33176 -1196.50173 0.00000 -147.63780 0.00000 DYNA PRESS> 0.00000 -111.35765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18836 249.63358 -1242.82194 302.33774 DYNA PROP> 21.69429 -989.59981 256.69866 3.58855 167.03647 DYNA INTERN> 88.75080 111.56898 0.00000 37.34954 39.98004 DYNA EXTERN> -176.33176 -1196.50173 0.00000 -147.63780 0.00000 DYNA PRESS> 0.00000 -111.35765 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 -994.18746 259.07908 -1253.26654 313.77743 DYNA PROP> 20.03704 -990.85641 265.29709 3.33104 250.29725 DYNA INTERN> 74.16810 110.08287 0.00000 50.13126 33.62487 DYNA EXTERN> -190.86441 -1180.76109 0.00000 -149.64814 0.00000 DYNA PRESS> 0.00000 -166.86483 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 -992.95624 238.22466 -1231.18089 288.52010 DYNA PROP> 21.86548 -990.83813 245.63477 2.11810 464.58483 DYNA INTERN> 85.22889 108.92997 0.00000 48.21374 37.59505 DYNA EXTERN> -181.39098 -1182.22502 0.00000 -147.53254 0.00000 DYNA PRESS> 0.00000 -309.72322 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> 480400 960.80000 -992.95624 238.22466 -1231.18089 288.52010 DYNA PROP> 21.86548 -990.93285 245.63477 2.02339 464.58483 DYNA INTERN> 85.22889 108.92997 0.00000 48.21374 37.59505 DYNA EXTERN> -181.39098 -1182.22502 0.00000 -147.53254 0.00000 DYNA PRESS> 0.00000 -309.72322 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 -992.98540 252.37935 -1245.36474 305.66321 DYNA PROP> 21.81917 -990.90266 259.63570 2.08274 781.76875 DYNA INTERN> 87.25921 105.27548 0.00000 31.68869 33.10235 DYNA EXTERN> -188.89412 -1160.20806 0.00000 -153.58830 0.00000 DYNA PRESS> 0.00000 -521.17917 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 -993.15610 240.14386 -1233.29995 290.84449 DYNA PROP> 21.48877 -990.74484 247.18149 2.41126 360.83995 DYNA INTERN> 79.98881 106.83537 0.00000 46.41091 32.12569 DYNA EXTERN> -187.27233 -1157.95260 0.00000 -153.43581 0.00000 DYNA PRESS> 0.00000 -240.55997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15610 240.14386 -1233.29995 290.84449 DYNA PROP> 21.48877 -987.79709 247.18149 5.35901 360.83995 DYNA INTERN> 79.98881 106.83537 0.00000 46.41091 32.12569 DYNA EXTERN> -187.27233 -1157.95260 0.00000 -153.43581 0.00000 DYNA PRESS> 0.00000 -240.55997 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 -993.95229 257.25776 -1251.21005 311.57158 DYNA PROP> 20.37068 -990.70993 263.72192 3.24236 -87.99892 DYNA INTERN> 72.38746 106.87447 0.00000 39.10812 36.08673 DYNA EXTERN> -164.62270 -1191.18064 0.00000 -149.86348 0.00000 DYNA PRESS> 0.00000 58.66595 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 -993.39195 255.00998 -1248.40193 308.84924 DYNA PROP> 21.28034 -990.75380 261.91643 2.63815 24.57829 DYNA INTERN> 83.93846 108.42676 0.00000 36.02895 33.76491 DYNA EXTERN> -174.03220 -1189.24532 0.00000 -147.28350 0.00000 DYNA PRESS> 0.00000 -16.38552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480800 961.60000 -993.39195 255.00998 -1248.40193 308.84924 DYNA PROP> 21.28034 -990.95391 261.91643 2.43805 24.57829 DYNA INTERN> 83.93846 108.42676 0.00000 36.02895 33.76491 DYNA EXTERN> -174.03220 -1189.24532 0.00000 -147.28350 0.00000 DYNA PRESS> 0.00000 -16.38552 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 -992.80123 243.23270 -1236.03393 294.58547 DYNA PROP> 22.05938 -990.85962 250.72286 1.94161 403.32574 DYNA INTERN> 83.71082 116.34757 0.00000 35.40780 38.12419 DYNA EXTERN> -184.29163 -1174.26195 0.00000 -151.07073 0.00000 DYNA PRESS> 0.00000 -268.88383 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 -993.46788 242.75062 -1236.21850 294.00161 DYNA PROP> 21.11919 -990.96281 249.76846 2.50507 401.75900 DYNA INTERN> 81.95631 104.95468 0.00000 43.55190 35.32335 DYNA EXTERN> -174.43030 -1172.76919 0.00000 -154.80525 0.00000 DYNA PRESS> 0.00000 -267.83933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.22601 246.77109 -1239.99709 298.87090 AVER PROP> 21.43558 -990.84992 253.90115 2.37609 245.45275 AVER INTERN> 81.96068 109.21468 0.00000 43.09369 36.24858 AVER EXTERN> -179.83845 -1180.53849 0.00000 -150.13779 0.00000 AVER PRESS> 0.00000 -163.63517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 962.00000 0.38718 8.43933 8.69077 10.22109 FLUC PROP> 0.63377 0.06262 8.19682 0.41865 253.78662 FLUC INTERN> 6.13755 7.23134 0.00000 5.69679 3.99331 FLUC EXTERN> 7.49792 10.00016 0.00000 2.62665 0.00000 FLUC PRESS> 0.00000 169.19108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.53342669E-06 5.53342669E-06 E AT STEP 0 : -990.85269 -990.85269 CORR. COEFFICIENT : 2.55069850E-02 2.55069850E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.46788 242.75062 -1236.21850 294.00161 DYNA PROP> 21.11919 -991.03663 249.76846 2.43125 401.75900 DYNA INTERN> 81.95631 104.95468 0.00000 43.55190 35.32335 DYNA EXTERN> -174.43030 -1172.76919 0.00000 -154.80525 0.00000 DYNA PRESS> 0.00000 -267.83933 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 -994.01538 259.70893 -1253.72431 314.54026 DYNA PROP> 19.87091 -990.78673 266.00344 3.22865 -143.11662 DYNA INTERN> 69.48948 111.97733 0.00000 46.92486 35.99856 DYNA EXTERN> -185.11240 -1181.76091 0.00000 -151.24123 0.00000 DYNA PRESS> 0.00000 95.41108 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 -993.52920 251.51632 -1245.04552 304.61797 DYNA PROP> 20.97734 -990.92681 258.42479 2.60238 165.47715 DYNA INTERN> 76.27220 105.96074 0.00000 39.59298 43.05718 DYNA EXTERN> -169.48103 -1187.43324 0.00000 -153.01436 0.00000 DYNA PRESS> 0.00000 -110.31810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.52920 251.51632 -1245.04552 304.61797 DYNA PROP> 20.97734 -991.29717 258.42479 2.23203 165.47715 DYNA INTERN> 76.27220 105.96074 0.00000 39.59298 43.05718 DYNA EXTERN> -169.48103 -1187.43324 0.00000 -153.01436 0.00000 DYNA PRESS> 0.00000 -110.31810 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 -993.08263 238.34780 -1231.43043 288.66924 DYNA PROP> 21.76475 -990.92616 245.66441 2.15647 123.41188 DYNA INTERN> 81.07737 108.17686 0.00000 49.52234 42.23175 DYNA EXTERN> -166.65376 -1194.63009 0.00000 -151.15490 0.00000 DYNA PRESS> 0.00000 -82.27459 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 -992.93885 229.78478 -1222.72364 278.29835 DYNA PROP> 21.75050 -990.88858 237.14781 2.05027 27.80129 DYNA INTERN> 79.84532 117.38976 0.00000 40.39662 34.31994 DYNA EXTERN> -173.69098 -1169.43509 0.00000 -151.54920 0.00000 DYNA PRESS> 0.00000 -18.53419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481400 962.80000 -992.93885 229.78478 -1222.72364 278.29835 DYNA PROP> 21.75050 -990.48168 237.14781 2.45718 27.80129 DYNA INTERN> 79.84532 117.38976 0.00000 40.39662 34.31994 DYNA EXTERN> -173.69098 -1169.43509 0.00000 -151.54920 0.00000 DYNA PRESS> 0.00000 -18.53419 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 -993.01964 246.88924 -1239.90888 299.01400 DYNA PROP> 21.64698 -990.90576 254.42752 2.11388 90.44364 DYNA INTERN> 81.94101 112.74280 0.00000 45.90327 39.35589 DYNA EXTERN> -177.72165 -1187.36149 0.00000 -154.76872 0.00000 DYNA PRESS> 0.00000 -60.29576 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 -993.03991 235.33558 -1228.37549 285.02106 DYNA PROP> 21.95097 -990.86510 242.88577 2.17481 -48.70647 DYNA INTERN> 84.92147 109.89304 0.00000 37.58039 45.84520 DYNA EXTERN> -175.01699 -1177.75856 0.00000 -153.84002 0.00000 DYNA PRESS> 0.00000 32.47098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.03991 235.33558 -1228.37549 285.02106 DYNA PROP> 21.95097 -992.65804 242.88577 0.38187 -48.70647 DYNA INTERN> 84.92147 109.89304 0.00000 37.58039 45.84520 DYNA EXTERN> -175.01699 -1177.75856 0.00000 -153.84002 0.00000 DYNA PRESS> 0.00000 32.47098 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 -993.41218 252.42348 -1245.83566 305.71667 DYNA PROP> 21.55738 -990.79261 259.67149 2.61956 448.08447 DYNA INTERN> 78.59486 109.48002 0.00000 35.66255 36.70484 DYNA EXTERN> -168.15911 -1186.20484 0.00000 -151.91398 0.00000 DYNA PRESS> 0.00000 -298.72298 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 -993.20463 238.37886 -1231.58349 288.70685 DYNA PROP> 21.82186 -990.83271 245.71762 2.37192 106.13740 DYNA INTERN> 89.33032 113.05997 0.00000 42.39622 47.01245 DYNA EXTERN> -190.21403 -1184.74846 0.00000 -148.41997 0.00000 DYNA PRESS> 0.00000 -70.75826 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> 481800 963.60000 -993.20463 238.37886 -1231.58349 288.70685 DYNA PROP> 21.82186 -989.47150 245.71762 3.73313 106.13740 DYNA INTERN> 89.33032 113.05997 0.00000 42.39622 47.01245 DYNA EXTERN> -190.21403 -1184.74846 0.00000 -148.41997 0.00000 DYNA PRESS> 0.00000 -70.75826 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 -993.30619 246.50337 -1239.80957 298.54667 DYNA PROP> 21.72464 -990.85654 253.69892 2.44966 403.49009 DYNA INTERN> 81.99677 105.15800 0.00000 41.91238 38.89666 DYNA EXTERN> -177.65089 -1179.12233 0.00000 -151.00016 0.00000 DYNA PRESS> 0.00000 -268.99339 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 -992.71831 241.27934 -1233.99765 292.21970 DYNA PROP> 22.63218 -990.81759 248.97278 1.90073 33.30070 DYNA INTERN> 91.30060 108.56348 0.00000 33.19381 35.37563 DYNA EXTERN> -180.03878 -1171.38197 0.00000 -151.01042 0.00000 DYNA PRESS> 0.00000 -22.20047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.29861 245.80869 -1239.10730 297.70532 AVER PROP> 21.51640 -990.89687 253.01514 2.40174 255.69744 AVER INTERN> 82.29031 111.09507 0.00000 39.84974 37.79240 AVER EXTERN> -175.53550 -1182.36067 0.00000 -152.23867 0.00000 AVER PRESS> 0.00000 -170.46496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 964.00000 0.36634 9.09983 9.32976 11.02104 FLUC PROP> 0.61267 0.06412 8.88791 0.39623 252.11798 FLUC INTERN> 5.77528 6.74223 0.00000 5.24222 4.29578 FLUC EXTERN> 6.78256 7.66397 0.00000 1.76285 0.00000 FLUC PRESS> 0.00000 168.07866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29110002E-04 1.29110002E-04 E AT STEP 0 : -990.96149 -990.96149 CORR. COEFFICIENT : 0.58123959 0.58123959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.71831 241.27934 -1233.99765 292.21970 DYNA PROP> 22.63218 -989.86674 248.97278 2.85158 33.30070 DYNA INTERN> 91.30060 108.56348 0.00000 33.19381 35.37563 DYNA EXTERN> -180.03878 -1171.38197 0.00000 -151.01042 0.00000 DYNA PRESS> 0.00000 -22.20047 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 -993.28671 251.28230 -1244.56902 304.33455 DYNA PROP> 21.22664 -990.87422 258.32281 2.41249 298.73152 DYNA INTERN> 82.07658 108.64081 0.00000 34.08186 32.74467 DYNA EXTERN> -190.58705 -1158.22950 0.00000 -153.29639 0.00000 DYNA PRESS> 0.00000 -199.15435 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 -993.20707 250.29578 -1243.50284 303.13975 DYNA PROP> 21.07411 -990.85726 257.32919 2.34981 713.12697 DYNA INTERN> 83.74578 111.95977 0.00000 40.13309 31.38945 DYNA EXTERN> -188.01061 -1172.16572 0.00000 -150.55460 0.00000 DYNA PRESS> 0.00000 -475.41798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.20707 250.29578 -1243.50284 303.13975 DYNA PROP> 21.07411 -989.32274 257.32919 3.88433 713.12697 DYNA INTERN> 83.74578 111.95977 0.00000 40.13309 31.38945 DYNA EXTERN> -188.01061 -1172.16572 0.00000 -150.55460 0.00000 DYNA PRESS> 0.00000 -475.41798 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 -993.18977 247.45156 -1240.64133 299.69505 DYNA PROP> 21.28239 -990.81615 254.44339 2.37361 -2.25099 DYNA INTERN> 76.60747 130.64523 0.00000 40.61312 35.13424 DYNA EXTERN> -176.74974 -1199.06211 0.00000 -147.82955 0.00000 DYNA PRESS> 0.00000 1.50066 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 -993.44541 257.04244 -1250.48786 311.31081 DYNA PROP> 20.40298 -990.90244 263.60467 2.54297 403.60067 DYNA INTERN> 78.65515 104.24051 0.00000 32.77254 34.03842 DYNA EXTERN> -183.46657 -1163.19736 0.00000 -153.53055 0.00000 DYNA PRESS> 0.00000 -269.06711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.44541 257.04244 -1250.48786 311.31081 DYNA PROP> 20.40298 -990.60258 263.60467 2.84283 403.60067 DYNA INTERN> 78.65515 104.24051 0.00000 32.77254 34.03842 DYNA EXTERN> -183.46657 -1163.19736 0.00000 -153.53055 0.00000 DYNA PRESS> 0.00000 -269.06711 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 -993.14281 253.00120 -1246.14401 306.41635 DYNA PROP> 20.65008 -990.86634 259.90856 2.27647 257.13059 DYNA INTERN> 82.99659 106.41220 0.00000 44.80601 33.84587 DYNA EXTERN> -183.51513 -1181.65017 0.00000 -149.03938 0.00000 DYNA PRESS> 0.00000 -171.42039 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 -992.76887 241.24530 -1234.01417 292.17847 DYNA PROP> 21.27357 -990.79369 248.36409 1.97518 202.57336 DYNA INTERN> 81.79662 108.62398 0.00000 38.16580 36.40382 DYNA EXTERN> -165.59863 -1190.67739 0.00000 -142.72837 0.00000 DYNA PRESS> 0.00000 -135.04891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.76887 241.24530 -1234.01417 292.17847 DYNA PROP> 21.27357 -990.98698 248.36409 1.78189 202.57336 DYNA INTERN> 81.79662 108.62398 0.00000 38.16580 36.40382 DYNA EXTERN> -165.59863 -1190.67739 0.00000 -142.72837 0.00000 DYNA PRESS> 0.00000 -135.04891 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 -992.96770 244.04527 -1237.01296 295.56959 DYNA PROP> 20.89691 -990.83083 251.01669 2.13687 578.60100 DYNA INTERN> 78.09505 123.47066 0.00000 29.85091 30.20230 DYNA EXTERN> -180.85612 -1172.10811 0.00000 -145.66765 0.00000 DYNA PRESS> 0.00000 -385.73400 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 -993.12369 241.73749 -1234.86119 292.77459 DYNA PROP> 20.75305 -990.88030 248.67346 2.24339 281.95196 DYNA INTERN> 67.50707 119.61118 0.00000 41.17962 37.57045 DYNA EXTERN> -180.17384 -1172.66241 0.00000 -147.89327 0.00000 DYNA PRESS> 0.00000 -187.96797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482800 965.60000 -993.12369 241.73749 -1234.86119 292.77459 DYNA PROP> 20.75305 -991.50339 248.67346 1.62031 281.95196 DYNA INTERN> 67.50707 119.61118 0.00000 41.17962 37.57045 DYNA EXTERN> -180.17384 -1172.66241 0.00000 -147.89327 0.00000 DYNA PRESS> 0.00000 -187.96797 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 -993.28988 240.54679 -1233.83667 291.33250 DYNA PROP> 20.39638 -990.95696 247.22627 2.33292 458.37999 DYNA INTERN> 73.67502 133.96743 0.00000 38.02746 31.77901 DYNA EXTERN> -189.43134 -1172.19235 0.00000 -149.66190 0.00000 DYNA PRESS> 0.00000 -305.58666 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 -993.21883 240.85349 -1234.07233 291.70395 DYNA PROP> 20.79422 -990.81851 247.57032 2.40033 377.09072 DYNA INTERN> 80.63883 107.12903 0.00000 40.88730 40.92275 DYNA EXTERN> -172.63471 -1184.41291 0.00000 -146.60262 0.00000 DYNA PRESS> 0.00000 -251.39382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.15615 245.18269 -1238.33884 296.94716 AVER PROP> 20.98909 -990.84784 252.10622 2.30831 252.17071 AVER INTERN> 79.46788 112.06028 0.00000 40.82741 36.87672 AVER EXTERN> -179.52527 -1179.38938 0.00000 -148.65648 0.00000 AVER PRESS> 0.00000 -168.11381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 966.00000 0.35430 8.26083 8.49514 10.00490 FLUC PROP> 0.59998 0.06698 8.06590 0.37968 260.71621 FLUC INTERN> 6.15791 7.04831 0.00000 4.99812 4.22197 FLUC EXTERN> 8.19301 9.92921 0.00000 2.97282 0.00000 FLUC PRESS> 0.00000 173.81080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.89099040E-06 -1.89099040E-06 E AT STEP 0 : -990.84690 -990.84690 CORR. COEFFICIENT : -8.14982195E-03 -8.14982195E-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> 483000 966.00000 -993.21883 240.85349 -1234.07233 291.70395 DYNA PROP> 20.79422 -990.77670 247.57032 2.44213 377.09072 DYNA INTERN> 80.63883 107.12903 0.00000 40.88730 40.92275 DYNA EXTERN> -172.63471 -1184.41291 0.00000 -146.60262 0.00000 DYNA PRESS> 0.00000 -251.39382 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 -992.75093 230.39721 -1223.14814 279.04007 DYNA PROP> 21.60451 -990.89589 237.60313 1.85504 194.34045 DYNA INTERN> 82.07241 104.49915 0.00000 48.05463 43.07007 DYNA EXTERN> -166.23387 -1187.39745 0.00000 -147.21307 0.00000 DYNA PRESS> 0.00000 -129.56030 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 -993.00588 239.96353 -1232.96940 290.62609 DYNA PROP> 21.32566 -990.83546 246.86327 2.17041 115.85154 DYNA INTERN> 82.58391 102.84261 0.00000 45.08438 37.33196 DYNA EXTERN> -184.05466 -1168.63816 0.00000 -148.11944 0.00000 DYNA PRESS> 0.00000 -77.23436 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> 483200 966.40000 -993.00588 239.96353 -1232.96940 290.62609 DYNA PROP> 21.32566 -990.26222 246.86327 2.74365 115.85154 DYNA INTERN> 82.58391 102.84261 0.00000 45.08438 37.33196 DYNA EXTERN> -184.05466 -1168.63816 0.00000 -148.11944 0.00000 DYNA PRESS> 0.00000 -77.23436 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 -993.41510 246.60376 -1240.01886 298.66824 DYNA PROP> 20.43859 -990.90131 253.11707 2.51379 -138.38529 DYNA INTERN> 74.88394 115.02122 0.00000 37.48127 36.39136 DYNA EXTERN> -175.37172 -1176.33090 0.00000 -152.09403 0.00000 DYNA PRESS> 0.00000 92.25686 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 -992.94348 240.02902 -1232.97250 290.70541 DYNA PROP> 21.11463 -990.79945 247.06971 2.14403 740.62112 DYNA INTERN> 86.53782 109.98161 0.00000 42.22331 30.07401 DYNA EXTERN> -177.22555 -1174.86499 0.00000 -149.69872 0.00000 DYNA PRESS> 0.00000 -493.74742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483400 966.80000 -992.94348 240.02902 -1232.97250 290.70541 DYNA PROP> 21.11463 -992.68418 247.06971 0.25931 740.62112 DYNA INTERN> 86.53782 109.98161 0.00000 42.22331 30.07401 DYNA EXTERN> -177.22555 -1174.86499 0.00000 -149.69872 0.00000 DYNA PRESS> 0.00000 -493.74742 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 -992.80468 232.24632 -1225.05100 281.27958 DYNA PROP> 21.35504 -990.76170 239.43979 2.04298 228.94351 DYNA INTERN> 73.92397 120.95502 0.00000 44.19542 35.06621 DYNA EXTERN> -165.57332 -1183.12425 0.00000 -150.49405 0.00000 DYNA PRESS> 0.00000 -152.62901 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 -993.01615 252.29613 -1245.31228 305.56243 DYNA PROP> 20.63929 -990.72594 259.12424 2.29021 143.25506 DYNA INTERN> 75.21418 102.03863 0.00000 45.55839 33.49770 DYNA EXTERN> -169.75727 -1185.58829 0.00000 -146.27562 0.00000 DYNA PRESS> 0.00000 -95.50338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.01615 252.29613 -1245.31228 305.56243 DYNA PROP> 20.63929 -990.30681 259.12424 2.70934 143.25506 DYNA INTERN> 75.21418 102.03863 0.00000 45.55839 33.49770 DYNA EXTERN> -169.75727 -1185.58829 0.00000 -146.27562 0.00000 DYNA PRESS> 0.00000 -95.50338 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 -993.59916 256.72246 -1250.32162 310.92327 DYNA PROP> 19.85386 -990.70425 262.90778 2.89490 454.72085 DYNA INTERN> 75.55622 104.88486 0.00000 37.34413 31.90696 DYNA EXTERN> -171.88388 -1179.11001 0.00000 -149.01990 0.00000 DYNA PRESS> 0.00000 -303.14723 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 -993.42853 246.71117 -1240.13969 298.79833 DYNA PROP> 20.71518 -990.78143 253.36405 2.64709 454.77842 DYNA INTERN> 78.02106 111.01664 0.00000 41.72271 29.36638 DYNA EXTERN> -178.30767 -1170.83687 0.00000 -151.12194 0.00000 DYNA PRESS> 0.00000 -303.18562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42853 246.71117 -1240.13969 298.79833 DYNA PROP> 20.71518 -992.61462 253.36405 0.81391 454.77842 DYNA INTERN> 78.02106 111.01664 0.00000 41.72271 29.36638 DYNA EXTERN> -178.30767 -1170.83687 0.00000 -151.12194 0.00000 DYNA PRESS> 0.00000 -303.18562 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 -993.02681 233.13103 -1226.15784 282.35108 DYNA PROP> 20.67710 -990.71495 239.88039 2.31186 351.39612 DYNA INTERN> 82.72958 118.55555 0.00000 39.78197 33.96883 DYNA EXTERN> -163.62151 -1187.72358 0.00000 -149.84868 0.00000 DYNA PRESS> 0.00000 -234.26408 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 -993.10856 235.15096 -1228.25952 284.79747 DYNA PROP> 21.25053 -990.74945 242.07099 2.35911 129.28671 DYNA INTERN> 83.45923 118.86029 0.00000 41.74509 35.24114 DYNA EXTERN> -179.67273 -1176.50482 0.00000 -151.38772 0.00000 DYNA PRESS> 0.00000 -86.19114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.07708 243.15973 -1236.23682 294.49710 AVER PROP> 20.86627 -990.79778 249.99631 2.27931 261.80987 AVER INTERN> 78.15405 111.45361 0.00000 42.10607 35.15273 AVER EXTERN> -175.44472 -1178.15758 0.00000 -149.50098 0.00000 AVER PRESS> 0.00000 -174.53992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 968.00000 0.37043 8.43548 8.67085 10.21644 FLUC PROP> 0.61710 0.06634 8.20459 0.39898 268.50570 FLUC INTERN> 6.23699 6.87718 0.00000 4.07885 4.37399 FLUC EXTERN> 6.70355 5.80766 0.00000 1.75032 0.00000 FLUC PRESS> 0.00000 179.00380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08200751E-04 1.08200751E-04 E AT STEP 0 : -990.85193 -990.85193 CORR. COEFFICIENT : 0.47080693 0.47080693 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.10856 235.15096 -1228.25952 284.79747 DYNA PROP> 21.25053 -988.93834 242.07099 4.17023 129.28671 DYNA INTERN> 83.45923 118.86029 0.00000 41.74509 35.24114 DYNA EXTERN> -179.67273 -1176.50482 0.00000 -151.38772 0.00000 DYNA PRESS> 0.00000 -86.19114 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 -993.08820 245.79965 -1238.88785 297.69437 DYNA PROP> 21.00360 -990.75475 252.54392 2.33345 654.65100 DYNA INTERN> 86.25783 112.88840 0.00000 33.73524 37.17329 DYNA EXTERN> -178.87848 -1180.59756 0.00000 -149.46657 0.00000 DYNA PRESS> 0.00000 -436.43400 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 -993.28179 239.66637 -1232.94816 290.26619 DYNA PROP> 20.46492 -990.64691 246.02181 2.63488 304.65196 DYNA INTERN> 73.36747 124.85069 0.00000 45.18274 37.81874 DYNA EXTERN> -189.31142 -1175.68496 0.00000 -149.17142 0.00000 DYNA PRESS> 0.00000 -203.10131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28179 239.66637 -1232.94816 290.26619 DYNA PROP> 20.46492 -989.09441 246.02181 4.18738 304.65196 DYNA INTERN> 73.36747 124.85069 0.00000 45.18274 37.81874 DYNA EXTERN> -189.31142 -1175.68496 0.00000 -149.17142 0.00000 DYNA PRESS> 0.00000 -203.10131 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 -992.78945 240.93043 -1233.71988 291.79713 DYNA PROP> 20.93545 -990.69200 247.98803 2.09745 430.96811 DYNA INTERN> 84.80381 116.62616 0.00000 47.84361 32.74432 DYNA EXTERN> -187.21187 -1181.83171 0.00000 -146.69421 0.00000 DYNA PRESS> 0.00000 -287.31207 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 -993.04349 253.80514 -1246.84863 307.39003 DYNA PROP> 20.71826 -990.74101 260.43078 2.30248 172.51888 DYNA INTERN> 73.35009 113.77496 0.00000 44.58341 32.72112 DYNA EXTERN> -180.57862 -1183.56754 0.00000 -147.13205 0.00000 DYNA PRESS> 0.00000 -115.01259 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> 484400 968.80000 -993.04349 253.80514 -1246.84863 307.39003 DYNA PROP> 20.71826 -989.10991 260.43078 3.93358 172.51888 DYNA INTERN> 73.35009 113.77496 0.00000 44.58341 32.72112 DYNA EXTERN> -180.57862 -1183.56754 0.00000 -147.13205 0.00000 DYNA PRESS> 0.00000 -115.01259 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 -993.08823 238.76983 -1231.85807 289.18037 DYNA PROP> 20.28006 -990.59829 245.17557 2.48994 -304.38755 DYNA INTERN> 70.69888 117.55356 0.00000 47.10362 32.76747 DYNA EXTERN> -170.00695 -1187.34392 0.00000 -142.63072 0.00000 DYNA PRESS> 0.00000 202.92503 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 -992.44856 244.07338 -1236.52194 295.60364 DYNA PROP> 21.47731 -990.72721 251.16557 1.72135 592.67607 DYNA INTERN> 93.17279 106.86979 0.00000 45.85200 26.93584 DYNA EXTERN> -183.69581 -1180.66875 0.00000 -144.98780 0.00000 DYNA PRESS> 0.00000 -395.11738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.44856 244.07338 -1236.52194 295.60364 DYNA PROP> 21.47731 -992.05618 251.16557 0.39238 592.67607 DYNA INTERN> 93.17279 106.86979 0.00000 45.85200 26.93584 DYNA EXTERN> -183.69581 -1180.66875 0.00000 -144.98780 0.00000 DYNA PRESS> 0.00000 -395.11738 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 -992.95421 232.75883 -1225.71303 281.90029 DYNA PROP> 20.10616 -990.55846 239.16148 2.39575 475.19955 DYNA INTERN> 77.74943 125.10534 0.00000 41.53911 43.37712 DYNA EXTERN> -194.04616 -1173.45648 0.00000 -145.98140 0.00000 DYNA PRESS> 0.00000 -316.79970 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 -992.47561 240.59717 -1233.07279 291.39352 DYNA PROP> 20.68959 -990.58949 247.50448 1.88612 321.16131 DYNA INTERN> 76.55568 106.01955 0.00000 43.91504 39.44218 DYNA EXTERN> -186.46526 -1166.22018 0.00000 -146.31978 0.00000 DYNA PRESS> 0.00000 -214.10754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.47561 240.59717 -1233.07279 291.39352 DYNA PROP> 20.68959 -989.69469 247.50448 2.78092 321.16131 DYNA INTERN> 76.55568 106.01955 0.00000 43.91504 39.44218 DYNA EXTERN> -186.46526 -1166.22018 0.00000 -146.31978 0.00000 DYNA PRESS> 0.00000 -214.10754 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 -992.97528 242.91203 -1235.88731 294.19710 DYNA PROP> 21.02822 -990.66860 249.53102 2.30668 367.85562 DYNA INTERN> 79.29506 122.70132 0.00000 46.67137 27.39008 DYNA EXTERN> -180.16957 -1184.34702 0.00000 -147.42855 0.00000 DYNA PRESS> 0.00000 -245.23708 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 -992.69674 244.04733 -1236.74407 295.57209 DYNA PROP> 21.29537 -990.67943 250.84729 2.01732 31.82199 DYNA INTERN> 84.71184 105.13640 0.00000 41.63610 37.87577 DYNA EXTERN> -178.67794 -1179.90326 0.00000 -147.52299 0.00000 DYNA PRESS> 0.00000 -21.21466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.90869 244.24871 -1237.15740 295.81599 AVER PROP> 20.78404 -990.67623 250.94698 2.23246 236.78184 AVER INTERN> 77.62067 114.86645 0.00000 44.16911 35.19505 AVER EXTERN> -182.25377 -1179.80227 0.00000 -146.95265 0.00000 AVER PRESS> 0.00000 -157.85456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 970.00000 0.34398 8.32410 8.54657 10.08153 FLUC PROP> 0.56548 0.07559 8.13886 0.36184 252.71162 FLUC INTERN> 5.64833 6.97294 0.00000 4.28980 4.51332 FLUC EXTERN> 6.60741 6.82765 0.00000 1.82785 0.00000 FLUC PRESS> 0.00000 168.47441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62914876E-04 1.62914876E-04 E AT STEP 0 : -990.75777 -990.75777 CORR. COEFFICIENT : 0.62214540 0.62214540 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69674 244.04733 -1236.74407 295.57209 DYNA PROP> 21.29537 -989.15764 250.84729 3.53910 31.82199 DYNA INTERN> 84.71184 105.13640 0.00000 41.63610 37.87577 DYNA EXTERN> -178.67794 -1179.90326 0.00000 -147.52299 0.00000 DYNA PRESS> 0.00000 -21.21466 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 -992.38424 243.47973 -1235.86397 294.88465 DYNA PROP> 21.74503 -990.76888 250.69440 1.61536 279.31434 DYNA INTERN> 80.10708 125.75575 0.00000 37.59985 33.09741 DYNA EXTERN> -181.78615 -1182.71701 0.00000 -147.92091 0.00000 DYNA PRESS> 0.00000 -186.20956 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 -993.07294 250.90619 -1243.97913 303.87903 DYNA PROP> 20.31811 -990.70060 257.37169 2.37235 845.14512 DYNA INTERN> 79.96345 112.00960 0.00000 47.45640 37.60893 DYNA EXTERN> -199.12159 -1169.69675 0.00000 -152.19917 0.00000 DYNA PRESS> 0.00000 -563.43008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.07294 250.90619 -1243.97913 303.87903 DYNA PROP> 20.31811 -991.87490 257.37169 1.19804 845.14512 DYNA INTERN> 79.96345 112.00960 0.00000 47.45640 37.60893 DYNA EXTERN> -199.12159 -1169.69675 0.00000 -152.19917 0.00000 DYNA PRESS> 0.00000 -563.43008 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 -992.47471 237.00832 -1229.48303 287.04696 DYNA PROP> 21.07034 -990.73983 244.02644 1.73488 -251.02182 DYNA INTERN> 79.61161 111.58154 0.00000 52.75735 38.66931 DYNA EXTERN> -190.38545 -1169.67319 0.00000 -152.04420 0.00000 DYNA PRESS> 0.00000 167.34788 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 -992.80370 241.02111 -1233.82481 291.90696 DYNA PROP> 20.36184 -990.58294 247.52671 2.22076 -52.05208 DYNA INTERN> 72.75151 122.58912 0.00000 43.64279 39.08873 DYNA EXTERN> -180.59192 -1184.83414 0.00000 -146.47090 0.00000 DYNA PRESS> 0.00000 34.70139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485400 970.80000 -992.80370 241.02111 -1233.82481 291.90696 DYNA PROP> 20.36184 -988.52792 247.52671 4.27578 -52.05208 DYNA INTERN> 72.75151 122.58912 0.00000 43.64279 39.08873 DYNA EXTERN> -180.59192 -1184.83414 0.00000 -146.47090 0.00000 DYNA PRESS> 0.00000 34.70139 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 -992.03444 230.70508 -1222.73951 279.41294 DYNA PROP> 21.34915 -990.58435 237.79197 1.45008 168.61759 DYNA INTERN> 83.56868 117.86838 0.00000 49.95579 39.58402 DYNA EXTERN> -175.94756 -1189.50683 0.00000 -148.26199 0.00000 DYNA PRESS> 0.00000 -112.41173 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 -992.48103 247.76403 -1240.24505 300.07348 DYNA PROP> 20.51170 -990.60820 254.52877 1.87283 -70.66322 DYNA INTERN> 75.18869 117.69922 0.00000 38.92866 33.84271 DYNA EXTERN> -180.63822 -1176.20980 0.00000 -149.05631 0.00000 DYNA PRESS> 0.00000 47.10881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.48103 247.76403 -1240.24505 300.07348 DYNA PROP> 20.51170 -988.19506 254.52877 4.28597 -70.66322 DYNA INTERN> 75.18869 117.69922 0.00000 38.92866 33.84271 DYNA EXTERN> -180.63822 -1176.20980 0.00000 -149.05631 0.00000 DYNA PRESS> 0.00000 47.10881 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 -992.54545 233.33993 -1225.88538 282.60408 DYNA PROP> 20.09184 -990.74921 240.00169 1.79624 554.45385 DYNA INTERN> 83.01450 132.24852 0.00000 38.95001 35.78337 DYNA EXTERN> -191.22818 -1176.55416 0.00000 -148.09945 0.00000 DYNA PRESS> 0.00000 -369.63590 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 -992.56831 246.23597 -1238.80429 298.22281 DYNA PROP> 20.35974 -990.73776 252.98869 1.83055 -351.86618 DYNA INTERN> 77.60738 106.53969 0.00000 38.04656 38.05995 DYNA EXTERN> -160.87322 -1194.07676 0.00000 -144.10788 0.00000 DYNA PRESS> 0.00000 234.57746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.56831 246.23597 -1238.80429 298.22281 DYNA PROP> 20.35974 -989.10050 252.98869 3.46781 -351.86618 DYNA INTERN> 77.60738 106.53969 0.00000 38.04656 38.05995 DYNA EXTERN> -160.87322 -1194.07676 0.00000 -144.10788 0.00000 DYNA PRESS> 0.00000 234.57746 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 -993.27508 251.40809 -1244.68316 304.48689 DYNA PROP> 19.39741 -990.66718 257.38770 2.60790 450.24019 DYNA INTERN> 71.78130 107.34759 0.00000 48.12335 33.23222 DYNA EXTERN> -179.84682 -1176.08749 0.00000 -149.23331 0.00000 DYNA PRESS> 0.00000 -300.16013 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 -993.17541 260.97884 -1254.15425 316.07828 DYNA PROP> 19.86618 -990.78769 267.24381 2.38772 664.30089 DYNA INTERN> 73.76644 109.85280 0.00000 39.56588 26.99082 DYNA EXTERN> -190.72407 -1163.03689 0.00000 -150.56922 0.00000 DYNA PRESS> 0.00000 -442.86726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.83091 244.37731 -1237.20822 295.97173 AVER PROP> 20.44934 -990.65824 250.89587 2.17268 256.37134 AVER INTERN> 76.16662 114.41761 0.00000 46.49026 37.24607 AVER EXTERN> -182.94347 -1180.16933 0.00000 -148.41598 0.00000 AVER PRESS> 0.00000 -170.91423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 972.00000 0.32346 8.99190 9.18574 10.89033 FLUC PROP> 0.60361 0.07662 8.80646 0.34490 263.64164 FLUC INTERN> 6.10152 7.92543 0.00000 5.00043 4.10329 FLUC EXTERN> 7.36620 7.29348 0.00000 1.87852 0.00000 FLUC PRESS> 0.00000 175.76110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.74752282E-05 -7.74752282E-05 E AT STEP 0 : -990.61946 -990.61946 CORR. COEFFICIENT : -0.29188407 -0.29188407 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17541 260.97884 -1254.15425 316.07828 DYNA PROP> 19.86618 -991.35887 267.24381 1.81654 664.30089 DYNA INTERN> 73.76644 109.85280 0.00000 39.56588 26.99082 DYNA EXTERN> -190.72407 -1163.03689 0.00000 -150.56922 0.00000 DYNA PRESS> 0.00000 -442.86726 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 -993.58757 264.51902 -1258.10659 320.36589 DYNA PROP> 19.06283 -990.73090 270.19804 2.85666 325.01475 DYNA INTERN> 67.17980 107.82270 0.00000 43.46336 36.95631 DYNA EXTERN> -182.19977 -1182.21879 0.00000 -149.11018 0.00000 DYNA PRESS> 0.00000 -216.67650 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 -992.65029 256.93561 -1249.58590 311.18142 DYNA PROP> 20.34917 -990.85598 263.51732 1.79431 344.84229 DYNA INTERN> 70.21326 118.86234 0.00000 36.64133 32.91589 DYNA EXTERN> -173.89322 -1185.46039 0.00000 -148.86511 0.00000 DYNA PRESS> 0.00000 -229.89486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65029 256.93561 -1249.58590 311.18142 DYNA PROP> 20.34917 -991.58129 263.51732 1.06899 344.84229 DYNA INTERN> 70.21326 118.86234 0.00000 36.64133 32.91589 DYNA EXTERN> -173.89322 -1185.46039 0.00000 -148.86511 0.00000 DYNA PRESS> 0.00000 -229.89486 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 -992.55274 227.81849 -1220.37123 275.91692 DYNA PROP> 20.58051 -990.82083 234.62446 1.73191 -48.79994 DYNA INTERN> 73.40162 128.76469 0.00000 46.24329 44.25321 DYNA EXTERN> -177.31704 -1184.24819 0.00000 -151.46881 0.00000 DYNA PRESS> 0.00000 32.53329 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 -992.62365 238.69175 -1231.31540 289.08581 DYNA PROP> 20.81691 -990.82795 245.43469 1.79569 132.81229 DYNA INTERN> 71.45368 110.02783 0.00000 47.89859 41.07984 DYNA EXTERN> -163.68563 -1187.02454 0.00000 -151.06516 0.00000 DYNA PRESS> 0.00000 -88.54152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.62365 238.69175 -1231.31540 289.08581 DYNA PROP> 20.81691 -992.20065 245.43469 0.42299 132.81229 DYNA INTERN> 71.45368 110.02783 0.00000 47.89859 41.07984 DYNA EXTERN> -163.68563 -1187.02454 0.00000 -151.06516 0.00000 DYNA PRESS> 0.00000 -88.54152 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 -993.23655 253.33043 -1246.56698 306.81509 DYNA PROP> 20.19091 -990.79950 259.63334 2.43705 853.11736 DYNA INTERN> 80.98739 111.90171 0.00000 32.21997 36.61884 DYNA EXTERN> -180.70940 -1175.30365 0.00000 -152.28183 0.00000 DYNA PRESS> 0.00000 -568.74490 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 -993.04999 250.11682 -1243.16681 302.92301 DYNA PROP> 20.67236 -990.84102 256.69584 2.20897 348.17699 DYNA INTERN> 76.43398 111.66273 0.00000 41.93986 35.78602 DYNA EXTERN> -181.84398 -1172.80371 0.00000 -154.34171 0.00000 DYNA PRESS> 0.00000 -232.11800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04999 250.11682 -1243.16681 302.92301 DYNA PROP> 20.67236 -991.06214 256.69584 1.98785 348.17699 DYNA INTERN> 76.43398 111.66273 0.00000 41.93986 35.78602 DYNA EXTERN> -181.84398 -1172.80371 0.00000 -154.34171 0.00000 DYNA PRESS> 0.00000 -232.11800 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 -992.83346 233.84333 -1226.67679 283.21375 DYNA PROP> 20.42978 -990.80923 240.53382 2.02423 403.45904 DYNA INTERN> 71.12957 116.72175 0.00000 57.69281 34.37977 DYNA EXTERN> -176.84062 -1179.35003 0.00000 -150.41003 0.00000 DYNA PRESS> 0.00000 -268.97269 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 -993.07673 247.13798 -1240.21471 299.31526 DYNA PROP> 20.76045 -990.72528 253.72733 2.35144 481.12839 DYNA INTERN> 77.56865 109.10317 0.00000 49.30334 36.94945 DYNA EXTERN> -174.50231 -1189.34550 0.00000 -149.29151 0.00000 DYNA PRESS> 0.00000 -320.75226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.07673 247.13798 -1240.21471 299.31526 DYNA PROP> 20.76045 -988.99065 253.72733 4.08608 481.12839 DYNA INTERN> 77.56865 109.10317 0.00000 49.30334 36.94945 DYNA EXTERN> -174.50231 -1189.34550 0.00000 -149.29151 0.00000 DYNA PRESS> 0.00000 -320.75226 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 -993.20912 249.86721 -1243.07634 302.62070 DYNA PROP> 20.33585 -990.78473 256.21749 2.42440 -38.11751 DYNA INTERN> 74.27883 115.70676 0.00000 39.89354 38.29587 DYNA EXTERN> -177.80506 -1182.80277 0.00000 -150.64351 0.00000 DYNA PRESS> 0.00000 25.41167 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 -993.02279 243.72893 -1236.75172 295.18647 DYNA PROP> 20.67668 -990.69874 250.23211 2.32405 215.03685 DYNA INTERN> 76.51173 109.74259 0.00000 48.48728 36.10449 DYNA EXTERN> -181.95115 -1173.21313 0.00000 -152.43353 0.00000 DYNA PRESS> 0.00000 -143.35790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.96238 246.82550 -1239.78788 298.93681 AVER PROP> 20.43096 -990.78877 253.34510 2.17360 256.98706 AVER INTERN> 77.04626 113.90601 0.00000 44.07216 36.22246 AVER EXTERN> -177.59631 -1182.81867 0.00000 -150.61978 0.00000 AVER PRESS> 0.00000 -171.32471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 974.00000 0.32729 8.50386 8.71493 10.29925 FLUC PROP> 0.59196 0.04303 8.29159 0.35217 273.54657 FLUC INTERN> 5.83996 6.95440 0.00000 5.29506 4.11765 FLUC EXTERN> 7.21128 7.58945 0.00000 1.37614 0.00000 FLUC PRESS> 0.00000 182.36438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.45048237E-06 5.45048237E-06 E AT STEP 0 : -990.79150 -990.79150 CORR. COEFFICIENT : 3.65680595E-02 3.65680595E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.02279 243.72893 -1236.75172 295.18647 DYNA PROP> 20.67668 -989.52388 250.23211 3.49891 215.03685 DYNA INTERN> 76.51173 109.74259 0.00000 48.48728 36.10449 DYNA EXTERN> -181.95115 -1173.21313 0.00000 -152.43353 0.00000 DYNA PRESS> 0.00000 -143.35790 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 -992.58475 239.75506 -1232.33981 290.37360 DYNA PROP> 21.17848 -990.72360 246.69682 1.86115 430.84240 DYNA INTERN> 80.74603 120.03847 0.00000 42.02787 39.42618 DYNA EXTERN> -181.64332 -1181.63309 0.00000 -151.30195 0.00000 DYNA PRESS> 0.00000 -287.22827 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 -992.65273 231.66265 -1224.31539 280.57268 DYNA PROP> 20.96340 -990.77173 238.65115 1.88100 399.62441 DYNA INTERN> 81.47490 107.35978 0.00000 51.29611 46.28138 DYNA EXTERN> -180.47199 -1178.10265 0.00000 -152.15291 0.00000 DYNA PRESS> 0.00000 -266.41627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.65273 231.66265 -1224.31539 280.57268 DYNA PROP> 20.96340 -988.43469 238.65115 4.21805 399.62441 DYNA INTERN> 81.47490 107.35978 0.00000 51.29611 46.28138 DYNA EXTERN> -180.47199 -1178.10265 0.00000 -152.15291 0.00000 DYNA PRESS> 0.00000 -266.41627 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 -993.39617 253.40865 -1246.80481 306.90982 DYNA PROP> 19.92938 -990.70806 259.88987 2.68811 291.07030 DYNA INTERN> 75.11548 110.48909 0.00000 38.67484 41.95197 DYNA EXTERN> -180.40781 -1180.49929 0.00000 -152.12909 0.00000 DYNA PRESS> 0.00000 -194.04687 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 -992.90240 254.14132 -1247.04371 307.79718 DYNA PROP> 20.71443 -990.63641 260.99171 2.26599 664.19226 DYNA INTERN> 79.71830 116.33171 0.00000 37.00800 39.23395 DYNA EXTERN> -190.48085 -1177.55037 0.00000 -151.30444 0.00000 DYNA PRESS> 0.00000 -442.79484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90240 254.14132 -1247.04371 307.79718 DYNA PROP> 20.71443 -989.18431 260.99171 3.71808 664.19226 DYNA INTERN> 79.71830 116.33171 0.00000 37.00800 39.23395 DYNA EXTERN> -190.48085 -1177.55037 0.00000 -151.30444 0.00000 DYNA PRESS> 0.00000 -442.79484 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 -993.50028 256.60481 -1250.10509 310.78078 DYNA PROP> 20.16283 -990.55219 262.90915 2.94808 -62.55247 DYNA INTERN> 75.91579 108.10684 0.00000 39.59852 38.60084 DYNA EXTERN> -178.87256 -1187.34826 0.00000 -146.10626 0.00000 DYNA PRESS> 0.00000 41.70165 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 -992.95362 241.34237 -1234.29599 292.29604 DYNA PROP> 21.22113 -990.64104 248.34501 2.31257 -224.07335 DYNA INTERN> 81.09352 116.83040 0.00000 37.07580 35.55636 DYNA EXTERN> -174.35097 -1184.34471 0.00000 -146.15638 0.00000 DYNA PRESS> 0.00000 149.38224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.95362 241.34237 -1234.29599 292.29604 DYNA PROP> 21.22113 -991.30002 248.34501 1.65360 -224.07335 DYNA INTERN> 81.09352 116.83040 0.00000 37.07580 35.55636 DYNA EXTERN> -174.35097 -1184.34471 0.00000 -146.15638 0.00000 DYNA PRESS> 0.00000 149.38224 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 -992.40853 238.55982 -1230.96836 288.92603 DYNA PROP> 21.81595 -990.60813 246.25774 1.80040 73.04818 DYNA INTERN> 78.96256 126.38842 0.00000 43.02855 34.31307 DYNA EXTERN> -175.35288 -1193.77950 0.00000 -144.52857 0.00000 DYNA PRESS> 0.00000 -48.69879 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 -993.03683 247.18993 -1240.22675 299.37817 DYNA PROP> 20.49549 -990.63943 254.08206 2.39740 148.37509 DYNA INTERN> 78.23186 109.44052 0.00000 48.59467 36.50502 DYNA EXTERN> -180.64788 -1183.97271 0.00000 -148.37824 0.00000 DYNA PRESS> 0.00000 -98.91673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487800 975.60000 -993.03683 247.18993 -1240.22675 299.37817 DYNA PROP> 20.49549 -990.65108 254.08206 2.38574 148.37509 DYNA INTERN> 78.23186 109.44052 0.00000 48.59467 36.50502 DYNA EXTERN> -180.64788 -1183.97271 0.00000 -148.37824 0.00000 DYNA PRESS> 0.00000 -98.91673 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 -993.30235 267.87187 -1261.17422 324.42661 DYNA PROP> 20.88580 -990.72330 274.78119 2.57905 360.59190 DYNA INTERN> 80.32615 100.85024 0.00000 33.94941 32.13760 DYNA EXTERN> -174.20602 -1184.60805 0.00000 -149.62357 0.00000 DYNA PRESS> 0.00000 -240.39460 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 -993.06206 244.80516 -1237.86722 296.48992 DYNA PROP> 20.93070 -990.57932 251.88055 2.48275 620.10006 DYNA INTERN> 86.77401 120.62532 0.00000 39.97107 34.91786 DYNA EXTERN> -194.44119 -1176.30920 0.00000 -149.40510 0.00000 DYNA PRESS> 0.00000 -413.40004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.96408 246.41194 -1239.37602 298.43593 AVER PROP> 20.92795 -990.66860 253.30004 2.29548 242.57429 AVER INTERN> 79.09574 112.66065 0.00000 42.15637 38.44166 AVER EXTERN> -178.77490 -1183.86150 0.00000 -149.09404 0.00000 AVER PRESS> 0.00000 -161.71619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 976.00000 0.39592 8.70798 8.97836 10.54646 FLUC PROP> 0.73944 0.09014 8.46398 0.43092 241.78641 FLUC INTERN> 6.63069 7.54999 0.00000 4.11176 4.16725 FLUC EXTERN> 6.62539 7.31990 0.00000 2.68174 0.00000 FLUC PRESS> 0.00000 161.19094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41040877E-04 1.41040877E-04 E AT STEP 0 : -990.73920 -990.73920 CORR. COEFFICIENT : 0.45166578 0.45166578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.06206 244.80516 -1237.86722 296.48992 DYNA PROP> 20.93070 -990.49681 251.88055 2.56526 620.10006 DYNA INTERN> 86.77401 120.62532 0.00000 39.97107 34.91786 DYNA EXTERN> -194.44119 -1176.30920 0.00000 -149.40510 0.00000 DYNA PRESS> 0.00000 -413.40004 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 -992.79611 257.42586 -1250.22196 311.77517 DYNA PROP> 21.58212 -990.63474 264.73211 2.16136 12.21378 DYNA INTERN> 74.84000 104.00581 0.00000 39.30293 33.59657 DYNA EXTERN> -174.27699 -1178.86712 0.00000 -148.82316 0.00000 DYNA PRESS> 0.00000 -8.14252 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 -993.64577 248.49069 -1242.13646 300.95356 DYNA PROP> 20.71557 -990.70299 255.28709 2.94278 349.70437 DYNA INTERN> 76.76455 112.58582 0.00000 38.72371 38.90928 DYNA EXTERN> -186.34202 -1167.70210 0.00000 -155.07570 0.00000 DYNA PRESS> 0.00000 -233.13625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.64577 248.49069 -1242.13646 300.95356 DYNA PROP> 20.71557 -990.60736 255.28709 3.03841 349.70437 DYNA INTERN> 76.76455 112.58582 0.00000 38.72371 38.90928 DYNA EXTERN> -186.34202 -1167.70210 0.00000 -155.07570 0.00000 DYNA PRESS> 0.00000 -233.13625 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 -992.57759 249.01878 -1241.59638 301.59315 DYNA PROP> 22.13431 -990.67515 256.63876 1.90245 -31.52572 DYNA INTERN> 82.79709 111.62914 0.00000 34.25188 35.89227 DYNA EXTERN> -158.62981 -1197.27694 0.00000 -150.26001 0.00000 DYNA PRESS> 0.00000 21.01715 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 -993.09694 250.76361 -1243.86055 303.70635 DYNA PROP> 21.43596 -990.58911 257.78633 2.50783 197.07833 DYNA INTERN> 84.30955 111.58015 0.00000 32.94658 31.39942 DYNA EXTERN> -178.98256 -1174.02897 0.00000 -151.08472 0.00000 DYNA PRESS> 0.00000 -131.38555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99044 OLD TEMPERATURE - 303.7063 NEW TEMPERATURE - 297.9284 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.9774460 VELOCITY : 2.77173849E-14 -3.93489728E-14 -1.20606459E-02 ANGULAR MOMENTUM : 452.74144 138.25850 1.52674799E-09 KINETIC ENERGY : 0.25580200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68638 245.17417 -1243.86055 296.93683 DYNA PROP> 21.43596 -996.34341 252.19579 2.34297 196.49635 DYNA INTERN> 84.30955 111.58015 0.00000 32.94658 31.39942 DYNA EXTERN> -178.98256 -1174.02897 0.00000 -151.08472 0.00000 DYNA PRESS> 0.00000 -130.99756 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 -998.44823 237.76896 -1236.21720 287.96820 DYNA PROP> 21.51957 -996.43900 244.91213 2.00923 655.03423 DYNA INTERN> 74.62532 120.19387 0.00000 32.72860 47.63786 DYNA EXTERN> -176.68782 -1181.10771 0.00000 -153.60731 0.00000 DYNA PRESS> 0.00000 -436.68948 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 -997.99868 227.58178 -1225.58046 275.63023 DYNA PROP> 22.40858 -996.48671 235.12700 1.51197 757.53121 DYNA INTERN> 99.77557 106.68715 0.00000 37.88289 35.00134 DYNA EXTERN> -175.00511 -1173.48257 0.00000 -156.43971 0.00000 DYNA PRESS> 0.00000 -505.02081 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> 488600 977.20000 -997.99868 227.58178 -1225.58046 275.63023 DYNA PROP> 22.40858 -997.41946 235.12700 0.57922 757.53121 DYNA INTERN> 99.77557 106.68715 0.00000 37.88289 35.00134 DYNA EXTERN> -175.00511 -1173.48257 0.00000 -156.43971 0.00000 DYNA PRESS> 0.00000 -505.02081 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 -998.50578 249.09264 -1247.59842 301.68259 DYNA PROP> 20.82780 -996.32625 255.93364 2.17954 310.82963 DYNA INTERN> 77.48338 115.10815 0.00000 44.65026 43.80795 DYNA EXTERN> -185.76503 -1192.29097 0.00000 -150.59217 0.00000 DYNA PRESS> 0.00000 -207.21975 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 -998.55280 254.79801 -1253.35082 308.59252 DYNA PROP> 21.34769 -996.36090 261.84559 2.19191 -26.68400 DYNA INTERN> 77.69740 106.67713 0.00000 37.00763 43.97523 DYNA EXTERN> -172.61330 -1196.23642 0.00000 -149.85849 0.00000 DYNA PRESS> 0.00000 17.78933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.55280 254.79801 -1253.35082 308.59252 DYNA PROP> 21.34769 -995.45703 261.84559 3.09578 -26.68400 DYNA INTERN> 77.69740 106.67713 0.00000 37.00763 43.97523 DYNA EXTERN> -172.61330 -1196.23642 0.00000 -149.85849 0.00000 DYNA PRESS> 0.00000 17.78933 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 -998.76743 254.89927 -1253.66669 308.71515 DYNA PROP> 20.92630 -996.30758 261.56024 2.45984 195.26398 DYNA INTERN> 83.80150 114.28790 0.00000 35.60793 28.25819 DYNA EXTERN> -182.64248 -1181.34453 0.00000 -151.63520 0.00000 DYNA PRESS> 0.00000 -130.17599 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 -998.67504 247.79165 -1246.46669 300.10693 DYNA PROP> 21.00638 -996.37322 254.62885 2.30182 193.33871 DYNA INTERN> 75.74644 122.45995 0.00000 32.52803 34.44642 DYNA EXTERN> -177.76303 -1180.43893 0.00000 -153.44556 0.00000 DYNA PRESS> 0.00000 -128.89247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.41804 246.34651 -1242.76455 298.35668 AVER PROP> 21.12373 -994.08396 253.34782 2.33408 255.83180 AVER INTERN> 79.94356 113.42282 0.00000 39.40348 36.18288 AVER EXTERN> -177.56735 -1182.41254 0.00000 -151.73739 0.00000 AVER PRESS> 0.00000 -170.55453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 978.00000 2.75653 8.76897 8.68135 10.62033 FLUC PROP> 0.66229 2.78151 8.59574 0.41101 221.47472 FLUC INTERN> 6.04301 7.17785 0.00000 4.80323 4.45430 FLUC EXTERN> 6.86964 7.94070 0.00000 2.25408 0.00000 FLUC PRESS> 0.00000 147.64981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.14791100E-03 -8.14791100E-03 E AT STEP 0 : -990.00593 -990.00593 CORR. COEFFICIENT : -0.84561878 -0.84561878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67504 247.79165 -1246.46669 300.10693 DYNA PROP> 21.00638 -995.50980 254.62885 3.16523 193.33871 DYNA INTERN> 75.74644 122.45995 0.00000 32.52803 34.44642 DYNA EXTERN> -177.76303 -1180.43893 0.00000 -153.44556 0.00000 DYNA PRESS> 0.00000 -128.89247 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 -999.02436 255.65246 -1254.67682 309.62736 DYNA PROP> 20.25102 -996.28365 262.21762 2.74071 3.69883 DYNA INTERN> 71.64129 112.14554 0.00000 41.60647 36.33100 DYNA EXTERN> -183.49240 -1183.18655 0.00000 -149.72215 0.00000 DYNA PRESS> 0.00000 -2.46589 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 -998.13580 241.04831 -1239.18411 291.93990 DYNA PROP> 22.12113 -996.25424 248.53905 1.88156 421.90881 DYNA INTERN> 84.37854 116.78710 0.00000 37.16272 32.43704 DYNA EXTERN> -173.37206 -1188.08757 0.00000 -148.48988 0.00000 DYNA PRESS> 0.00000 -281.27254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13580 241.04831 -1239.18411 291.93990 DYNA PROP> 22.12113 -995.89465 248.53905 2.24115 421.90881 DYNA INTERN> 84.37854 116.78710 0.00000 37.16272 32.43704 DYNA EXTERN> -173.37206 -1188.08757 0.00000 -148.48988 0.00000 DYNA PRESS> 0.00000 -281.27254 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 -999.00341 245.99083 -1244.99424 297.92591 DYNA PROP> 21.13842 -996.19276 252.74275 2.81065 406.77506 DYNA INTERN> 84.69911 110.59471 0.00000 40.23423 33.73767 DYNA EXTERN> -185.41831 -1182.03760 0.00000 -146.80405 0.00000 DYNA PRESS> 0.00000 -271.18337 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 -998.66880 243.57836 -1242.24717 295.00411 DYNA PROP> 20.80848 -996.14897 250.43138 2.51983 241.71161 DYNA INTERN> 72.83170 115.89037 0.00000 41.67154 38.41980 DYNA EXTERN> -181.25281 -1182.15962 0.00000 -147.64815 0.00000 DYNA PRESS> 0.00000 -161.14107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66880 243.57836 -1242.24717 295.00411 DYNA PROP> 20.80848 -996.70412 250.43138 1.96468 241.71161 DYNA INTERN> 72.83170 115.89037 0.00000 41.67154 38.41980 DYNA EXTERN> -181.25281 -1182.15962 0.00000 -147.64815 0.00000 DYNA PRESS> 0.00000 -161.14107 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 -998.25429 249.85561 -1248.10990 302.60664 DYNA PROP> 21.20596 -996.09644 256.96415 2.15786 94.93985 DYNA INTERN> 78.44808 116.18186 0.00000 38.21906 31.69502 DYNA EXTERN> -185.90475 -1181.99371 0.00000 -144.75545 0.00000 DYNA PRESS> 0.00000 -63.29323 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 -998.80428 249.02085 -1247.82513 301.59565 DYNA PROP> 20.81219 -996.16377 255.52181 2.64050 33.24849 DYNA INTERN> 77.93882 106.37618 0.00000 38.23454 40.05549 DYNA EXTERN> -182.05506 -1182.53213 0.00000 -145.84296 0.00000 DYNA PRESS> 0.00000 -22.16566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80428 249.02085 -1247.82513 301.59565 DYNA PROP> 20.81219 -997.57831 255.52181 1.22597 33.24849 DYNA INTERN> 77.93882 106.37618 0.00000 38.23454 40.05549 DYNA EXTERN> -182.05506 -1182.53213 0.00000 -145.84296 0.00000 DYNA PRESS> 0.00000 -22.16566 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 -998.68014 238.38104 -1237.06118 288.70950 DYNA PROP> 20.47389 -996.28845 245.06274 2.39169 156.81784 DYNA INTERN> 78.53743 107.06339 0.00000 39.27507 36.39887 DYNA EXTERN> -167.71367 -1182.34422 0.00000 -148.27804 0.00000 DYNA PRESS> 0.00000 -104.54523 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 -998.21366 232.25464 -1230.46830 281.28965 DYNA PROP> 21.49202 -996.22147 239.49770 1.99220 205.94865 DYNA INTERN> 68.67864 131.33078 0.00000 38.27667 39.30920 DYNA EXTERN> -169.90949 -1187.95141 0.00000 -150.20269 0.00000 DYNA PRESS> 0.00000 -137.29910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21366 232.25464 -1230.46830 281.28965 DYNA PROP> 21.49202 -993.44252 239.49770 4.77115 205.94865 DYNA INTERN> 68.67864 131.33078 0.00000 38.27667 39.30920 DYNA EXTERN> -169.90949 -1187.95141 0.00000 -150.20269 0.00000 DYNA PRESS> 0.00000 -137.29910 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 -998.66591 246.15504 -1244.82095 298.12479 DYNA PROP> 20.77432 -996.31608 252.97268 2.34983 299.07249 DYNA INTERN> 80.84624 108.49433 0.00000 33.35343 36.79936 DYNA EXTERN> -175.08038 -1176.27436 0.00000 -152.95957 0.00000 DYNA PRESS> 0.00000 -199.38166 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 -999.18859 250.79381 -1249.98240 303.74293 DYNA PROP> 19.73897 -996.27556 257.11097 2.91303 -100.18235 DYNA INTERN> 67.94595 118.08614 0.00000 44.03307 36.37338 DYNA EXTERN> -176.08740 -1188.15926 0.00000 -152.17427 0.00000 DYNA PRESS> 0.00000 66.78823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.55732 245.16780 -1243.72511 296.92912 AVER PROP> 21.11909 -996.23976 252.12033 2.31755 242.57221 AVER INTERN> 79.18669 114.45003 0.00000 37.99438 35.83835 AVER EXTERN> -179.39966 -1182.85402 0.00000 -148.94088 0.00000 AVER PRESS> 0.00000 -161.71481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 980.00000 0.36262 8.26550 8.49061 10.01056 FLUC PROP> 0.63300 0.06884 8.03448 0.39329 238.72683 FLUC INTERN> 5.87807 6.47642 0.00000 5.29067 4.01802 FLUC EXTERN> 6.68712 5.86603 0.00000 2.34569 0.00000 FLUC PRESS> 0.00000 159.15122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.14747222E-06 -7.14747222E-06 E AT STEP 0 : -996.23619 -996.23619 CORR. COEFFICIENT : -2.99744990E-02 -2.99744990E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.18859 250.79381 -1249.98240 303.74293 DYNA PROP> 19.73897 -997.09953 257.11097 2.08906 -100.18235 DYNA INTERN> 67.94595 118.08614 0.00000 44.03307 36.37338 DYNA EXTERN> -176.08740 -1188.15926 0.00000 -152.17427 0.00000 DYNA PRESS> 0.00000 66.78823 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 -999.06020 231.72641 -1230.78661 280.64990 DYNA PROP> 20.67064 -996.37914 238.33520 2.68106 350.80305 DYNA INTERN> 74.97558 116.11103 0.00000 45.96222 36.99715 DYNA EXTERN> -180.54506 -1166.44055 0.00000 -157.84697 0.00000 DYNA PRESS> 0.00000 -233.86870 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 -998.45832 236.49451 -1234.95283 286.42467 DYNA PROP> 21.40013 -996.39823 243.79801 2.06008 297.94709 DYNA INTERN> 70.65928 119.98126 0.00000 45.10616 38.50231 DYNA EXTERN> -182.04991 -1173.33804 0.00000 -153.81388 0.00000 DYNA PRESS> 0.00000 -198.63139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45832 236.49451 -1234.95283 286.42467 DYNA PROP> 21.40013 -994.71852 243.79801 3.73980 297.94709 DYNA INTERN> 70.65928 119.98126 0.00000 45.10616 38.50231 DYNA EXTERN> -182.04991 -1173.33804 0.00000 -153.81388 0.00000 DYNA PRESS> 0.00000 -198.63139 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 -999.06603 261.44064 -1260.50668 316.63759 DYNA PROP> 20.80598 -996.27516 268.16262 2.79088 -285.65579 DYNA INTERN> 75.84130 105.26659 0.00000 47.37177 28.27895 DYNA EXTERN> -182.57834 -1185.60217 0.00000 -149.08477 0.00000 DYNA PRESS> 0.00000 190.43719 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 -998.77077 240.13348 -1238.90425 290.83193 DYNA PROP> 21.41326 -996.21110 247.17578 2.55967 816.51870 DYNA INTERN> 86.20426 115.41609 0.00000 41.15566 34.77851 DYNA EXTERN> -185.77070 -1183.24215 0.00000 -147.44591 0.00000 DYNA PRESS> 0.00000 -544.34580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77077 240.13348 -1238.90425 290.83193 DYNA PROP> 21.41326 -997.23942 247.17578 1.53135 816.51870 DYNA INTERN> 86.20426 115.41609 0.00000 41.15566 34.77851 DYNA EXTERN> -185.77070 -1183.24215 0.00000 -147.44591 0.00000 DYNA PRESS> 0.00000 -544.34580 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 -998.33337 245.54727 -1243.88064 297.38870 DYNA PROP> 21.87123 -996.12201 253.01565 2.21136 130.92581 DYNA INTERN> 83.06201 117.87401 0.00000 37.82087 33.60731 DYNA EXTERN> -176.06588 -1194.06097 0.00000 -146.11799 0.00000 DYNA PRESS> 0.00000 -87.28387 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 -998.51777 263.59032 -1262.10809 319.24112 DYNA PROP> 21.69185 -996.07190 270.92393 2.44587 159.29032 DYNA INTERN> 80.90616 105.47741 0.00000 35.49570 36.03835 DYNA EXTERN> -183.26387 -1187.73469 0.00000 -149.02714 0.00000 DYNA PRESS> 0.00000 -106.19355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51777 263.59032 -1262.10809 319.24112 DYNA PROP> 21.69185 -994.99049 270.92393 3.52727 159.29032 DYNA INTERN> 80.90616 105.47741 0.00000 35.49570 36.03835 DYNA EXTERN> -183.26387 -1187.73469 0.00000 -149.02714 0.00000 DYNA PRESS> 0.00000 -106.19355 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 -998.30209 238.09335 -1236.39544 288.36107 DYNA PROP> 22.06414 -996.22102 245.62692 2.08107 493.70712 DYNA INTERN> 89.52238 124.03977 0.00000 32.45518 33.43889 DYNA EXTERN> -180.09841 -1183.99903 0.00000 -151.75422 0.00000 DYNA PRESS> 0.00000 -329.13808 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 -998.54664 244.76866 -1243.31529 296.44571 DYNA PROP> 21.61739 -996.20558 252.09731 2.34105 -443.23448 DYNA INTERN> 72.88829 103.77488 0.00000 43.38090 35.68419 DYNA EXTERN> -163.52142 -1181.67986 0.00000 -153.84228 0.00000 DYNA PRESS> 0.00000 295.48965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54664 244.76866 -1243.31529 296.44571 DYNA PROP> 21.61739 -994.93241 252.09731 3.61423 -443.23448 DYNA INTERN> 72.88829 103.77488 0.00000 43.38090 35.68419 DYNA EXTERN> -163.52142 -1181.67986 0.00000 -153.84228 0.00000 DYNA PRESS> 0.00000 295.48965 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 -998.71520 242.98461 -1241.69982 294.28501 DYNA PROP> 20.84060 -996.30892 250.10459 2.40628 354.04573 DYNA INTERN> 77.47331 125.78827 0.00000 33.61795 33.63383 DYNA EXTERN> -177.68046 -1177.03827 0.00000 -157.49445 0.00000 DYNA PRESS> 0.00000 -236.03048 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 -998.57423 242.60621 -1241.18044 293.82671 DYNA PROP> 21.87908 -996.45339 250.06361 2.12084 405.59435 DYNA INTERN> 88.37200 103.37368 0.00000 43.90704 33.88579 DYNA EXTERN> -183.27479 -1170.51176 0.00000 -156.93241 0.00000 DYNA PRESS> 0.00000 -270.39624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.64219 244.55033 -1243.19252 296.18128 AVER PROP> 21.30725 -996.26444 251.68643 2.37775 258.40298 AVER INTERN> 80.71679 112.55185 0.00000 39.09023 35.31928 AVER EXTERN> -178.28826 -1180.54401 0.00000 -152.03839 0.00000 AVER PRESS> 0.00000 -172.26865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 982.00000 0.39797 8.36750 8.58315 10.13409 FLUC PROP> 0.68103 0.12218 8.15842 0.42515 285.83811 FLUC INTERN> 6.18110 6.74947 0.00000 4.16728 4.33042 FLUC EXTERN> 6.48372 7.32035 0.00000 4.12629 0.00000 FLUC PRESS> 0.00000 190.55874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.55392591E-05 9.55392591E-05 E AT STEP 0 : -996.31226 -996.31226 CORR. COEFFICIENT : 0.22573581 0.22573581 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.57423 242.60621 -1241.18044 293.82671 DYNA PROP> 21.87908 -997.21316 250.06361 1.36107 405.59435 DYNA INTERN> 88.37200 103.37368 0.00000 43.90704 33.88579 DYNA EXTERN> -183.27479 -1170.51176 0.00000 -156.93241 0.00000 DYNA PRESS> 0.00000 -270.39624 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 -999.18927 243.98347 -1243.17274 295.49475 DYNA PROP> 20.92693 -996.30400 250.68004 2.88527 498.84995 DYNA INTERN> 85.91663 108.36225 0.00000 43.48363 31.63331 DYNA EXTERN> -180.63319 -1176.92033 0.00000 -155.01504 0.00000 DYNA PRESS> 0.00000 -332.56663 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 -998.42194 237.11336 -1235.53529 287.17417 DYNA PROP> 22.74564 -996.37161 244.85192 2.05032 141.63418 DYNA INTERN> 88.21677 107.97025 0.00000 27.57998 39.62930 DYNA EXTERN> -168.46825 -1175.78735 0.00000 -154.67600 0.00000 DYNA PRESS> 0.00000 -94.42279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42194 237.11336 -1235.53529 287.17417 DYNA PROP> 22.74564 -993.91910 244.85192 4.50284 141.63418 DYNA INTERN> 88.21677 107.97025 0.00000 27.57998 39.62930 DYNA EXTERN> -168.46825 -1175.78735 0.00000 -154.67600 0.00000 DYNA PRESS> 0.00000 -94.42279 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 -999.08992 249.98710 -1249.07702 302.76590 DYNA PROP> 21.34273 -996.22653 256.79770 2.86339 463.56170 DYNA INTERN> 78.45641 96.19431 0.00000 42.58987 32.77947 DYNA EXTERN> -161.52818 -1185.94937 0.00000 -151.61954 0.00000 DYNA PRESS> 0.00000 -309.04113 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 -998.84756 246.70467 -1245.55223 298.79046 DYNA PROP> 21.14443 -996.17205 253.79653 2.67551 186.28228 DYNA INTERN> 75.10545 107.92570 0.00000 35.68961 37.63620 DYNA EXTERN> -174.26560 -1179.64315 0.00000 -148.00044 0.00000 DYNA PRESS> 0.00000 -124.18819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84756 246.70467 -1245.55223 298.79046 DYNA PROP> 21.14443 -998.03833 253.79653 0.80923 186.28228 DYNA INTERN> 75.10545 107.92570 0.00000 35.68961 37.63620 DYNA EXTERN> -174.26560 -1179.64315 0.00000 -148.00044 0.00000 DYNA PRESS> 0.00000 -124.18819 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 -998.52744 240.26400 -1238.79144 290.99000 DYNA PROP> 21.75606 -996.26892 247.69542 2.25852 -222.93359 DYNA INTERN> 82.27567 111.79878 0.00000 36.54154 43.36924 DYNA EXTERN> -176.06661 -1189.43185 0.00000 -147.27822 0.00000 DYNA PRESS> 0.00000 148.62240 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 -998.40149 235.26311 -1233.66460 284.93329 DYNA PROP> 22.54517 -996.35962 243.02639 2.04187 288.17064 DYNA INTERN> 90.72696 116.59654 0.00000 33.58003 38.10704 DYNA EXTERN> -181.45446 -1183.30462 0.00000 -147.91609 0.00000 DYNA PRESS> 0.00000 -192.11376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.40149 235.26311 -1233.66460 284.93329 DYNA PROP> 22.54517 -994.69373 243.02639 3.70776 288.17064 DYNA INTERN> 90.72696 116.59654 0.00000 33.58003 38.10704 DYNA EXTERN> -181.45446 -1183.30462 0.00000 -147.91609 0.00000 DYNA PRESS> 0.00000 -192.11376 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 -998.48294 237.94686 -1236.42980 288.18365 DYNA PROP> 22.49429 -996.20688 245.74366 2.27605 545.33153 DYNA INTERN> 92.21135 117.65658 0.00000 39.03822 39.20288 DYNA EXTERN> -173.76047 -1207.64209 0.00000 -143.13627 0.00000 DYNA PRESS> 0.00000 -363.55435 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 -998.42883 238.51345 -1236.94228 288.86987 DYNA PROP> 21.98822 -996.31589 246.22693 2.11293 197.29617 DYNA INTERN> 87.51984 112.08652 0.00000 40.30001 37.77812 DYNA EXTERN> -178.06426 -1190.18325 0.00000 -146.37927 0.00000 DYNA PRESS> 0.00000 -131.53078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42883 238.51345 -1236.94228 288.86987 DYNA PROP> 21.98822 -997.32243 246.22693 1.10640 197.29617 DYNA INTERN> 87.51984 112.08652 0.00000 40.30001 37.77812 DYNA EXTERN> -178.06426 -1190.18325 0.00000 -146.37927 0.00000 DYNA PRESS> 0.00000 -131.53078 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 -998.46964 242.57968 -1241.04931 293.79457 DYNA PROP> 22.13611 -996.25743 250.20683 2.21221 326.71422 DYNA INTERN> 85.43952 112.20862 0.00000 45.36260 36.73269 DYNA EXTERN> -186.92581 -1187.48556 0.00000 -146.38137 0.00000 DYNA PRESS> 0.00000 -217.80948 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 -998.97294 247.04398 -1246.01692 299.20140 DYNA PROP> 21.11309 -996.24371 254.31203 2.72924 413.70245 DYNA INTERN> 74.45158 111.77176 0.00000 35.18801 38.67481 DYNA EXTERN> -182.68837 -1176.07611 0.00000 -147.33861 0.00000 DYNA PRESS> 0.00000 -275.80163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.71552 243.56827 -1242.28380 294.99189 AVER PROP> 21.60179 -996.27026 250.90208 2.44526 254.88451 AVER INTERN> 80.66430 110.76036 0.00000 38.84127 36.60777 AVER EXTERN> -174.70329 -1185.30753 0.00000 -149.14666 0.00000 AVER PRESS> 0.00000 -169.92301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 984.00000 0.42521 8.27147 8.56039 10.01780 FLUC PROP> 0.68367 0.08543 8.01760 0.46086 271.61094 FLUC INTERN> 6.44383 7.43781 0.00000 5.27803 4.46944 FLUC EXTERN> 8.59931 8.55415 0.00000 4.12136 0.00000 FLUC PRESS> 0.00000 181.07396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04903955E-04 1.04903955E-04 E AT STEP 0 : -996.32276 -996.32276 CORR. COEFFICIENT : 0.35446142 0.35446142 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.97294 247.04398 -1246.01692 299.20140 DYNA PROP> 21.11309 -996.28508 254.31203 2.68786 413.70245 DYNA INTERN> 74.45158 111.77176 0.00000 35.18801 38.67481 DYNA EXTERN> -182.68837 -1176.07611 0.00000 -147.33861 0.00000 DYNA PRESS> 0.00000 -275.80163 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 -998.74693 239.43185 -1238.17878 289.98216 DYNA PROP> 21.54273 -996.26878 246.92086 2.47815 124.92488 DYNA INTERN> 85.41334 112.41629 0.00000 31.63497 36.33205 DYNA EXTERN> -174.55134 -1181.22425 0.00000 -148.19983 0.00000 DYNA PRESS> 0.00000 -83.28325 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 -999.11562 246.55752 -1245.67314 298.61224 DYNA PROP> 21.07708 -996.28388 253.58821 2.83175 276.46977 DYNA INTERN> 76.73691 108.65905 0.00000 38.60435 31.37286 DYNA EXTERN> -161.73090 -1189.63439 0.00000 -149.68101 0.00000 DYNA PRESS> 0.00000 -184.31318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.11562 246.55752 -1245.67314 298.61224 DYNA PROP> 21.07708 -997.02155 253.58821 2.09408 276.46977 DYNA INTERN> 76.73691 108.65905 0.00000 38.60435 31.37286 DYNA EXTERN> -161.73090 -1189.63439 0.00000 -149.68101 0.00000 DYNA PRESS> 0.00000 -184.31318 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 -998.51494 238.59441 -1237.10936 288.96792 DYNA PROP> 21.19011 -996.30325 246.07525 2.21169 65.40329 DYNA INTERN> 76.53161 120.89503 0.00000 36.60028 31.05597 DYNA EXTERN> -180.22212 -1171.32592 0.00000 -150.64421 0.00000 DYNA PRESS> 0.00000 -43.60219 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 -999.08003 239.95309 -1239.03313 290.61345 DYNA PROP> 21.14620 -996.31020 246.94202 2.76983 63.20906 DYNA INTERN> 80.85993 103.41611 0.00000 41.87109 42.48337 DYNA EXTERN> -171.15140 -1185.54687 0.00000 -150.96536 0.00000 DYNA PRESS> 0.00000 -42.13937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08003 239.95309 -1239.03313 290.61345 DYNA PROP> 21.14620 -996.33652 246.94202 2.74351 63.20906 DYNA INTERN> 80.85993 103.41611 0.00000 41.87109 42.48337 DYNA EXTERN> -171.15140 -1185.54687 0.00000 -150.96536 0.00000 DYNA PRESS> 0.00000 -42.13937 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 -999.03054 250.42990 -1249.46044 303.30218 DYNA PROP> 21.43095 -996.29153 257.52574 2.73901 184.39098 DYNA INTERN> 78.47232 103.28875 0.00000 36.32420 34.62645 DYNA EXTERN> -177.52657 -1175.49353 0.00000 -149.15207 0.00000 DYNA PRESS> 0.00000 -122.92732 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 -998.69951 248.21719 -1246.91670 300.62231 DYNA PROP> 21.64547 -996.17457 255.59887 2.52494 -3.35324 DYNA INTERN> 80.18579 109.93562 0.00000 36.12246 44.74277 DYNA EXTERN> -167.83400 -1202.85982 0.00000 -147.20954 0.00000 DYNA PRESS> 0.00000 2.23549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69951 248.21719 -1246.91670 300.62231 DYNA PROP> 21.64547 -994.17049 255.59887 4.52902 -3.35324 DYNA INTERN> 80.18579 109.93562 0.00000 36.12246 44.74277 DYNA EXTERN> -167.83400 -1202.85982 0.00000 -147.20954 0.00000 DYNA PRESS> 0.00000 2.23549 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 -998.51656 249.69085 -1248.20741 302.40710 DYNA PROP> 21.80435 -996.22557 257.04056 2.29099 419.36331 DYNA INTERN> 81.63926 108.20884 0.00000 45.89206 33.64385 DYNA EXTERN> -181.61679 -1187.01469 0.00000 -148.95993 0.00000 DYNA PRESS> 0.00000 -279.57554 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 -999.24524 252.16791 -1251.41314 305.40713 DYNA PROP> 20.33994 -996.11249 258.72501 3.13274 533.46891 DYNA INTERN> 80.61967 101.91344 0.00000 39.19106 32.27471 DYNA EXTERN> -180.04833 -1175.61814 0.00000 -149.74555 0.00000 DYNA PRESS> 0.00000 -355.64594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.24524 252.16791 -1251.41314 305.40713 DYNA PROP> 20.33994 -997.34006 258.72501 1.90518 533.46891 DYNA INTERN> 80.61967 101.91344 0.00000 39.19106 32.27471 DYNA EXTERN> -180.04833 -1175.61814 0.00000 -149.74555 0.00000 DYNA PRESS> 0.00000 -355.64594 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 -998.49277 231.22840 -1229.72117 280.04675 DYNA PROP> 21.36623 -996.20256 238.42363 2.29021 280.91030 DYNA INTERN> 76.68763 116.35093 0.00000 44.23795 37.09770 DYNA EXTERN> -183.14159 -1172.26267 0.00000 -148.69113 0.00000 DYNA PRESS> 0.00000 -187.27354 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 -998.56384 248.76814 -1247.33198 301.28958 DYNA PROP> 20.61542 -996.06834 255.83795 2.49550 -1.15855 DYNA INTERN> 72.11795 113.65028 0.00000 36.63886 44.32136 DYNA EXTERN> -180.90722 -1187.66795 0.00000 -145.48526 0.00000 DYNA PRESS> 0.00000 0.77237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 986.00000 -998.67548 244.05807 -1242.73354 295.58509 AVER PROP> 21.42870 -996.24620 251.34704 2.42927 262.75901 AVER INTERN> 80.33934 110.79950 0.00000 37.78394 37.51861 AVER EXTERN> -176.78230 -1183.48083 0.00000 -148.91180 0.00000 AVER PRESS> 0.00000 -175.17267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 986.00000 0.35524 8.24944 8.46481 9.99111 FLUC PROP> 0.58952 0.08562 8.04836 0.37080 233.80637 FLUC INTERN> 5.90406 7.10585 0.00000 4.08699 4.32662 FLUC EXTERN> 7.18566 7.26169 0.00000 1.39773 0.00000 FLUC PRESS> 0.00000 155.87091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03806490E-04 2.03806490E-04 E AT STEP 0 : -996.34821 -996.34821 CORR. COEFFICIENT : 0.68719057 0.68719057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.56384 248.76814 -1247.33198 301.28958 DYNA PROP> 20.61542 -996.88612 255.83795 1.67772 -1.15855 DYNA INTERN> 72.11795 113.65028 0.00000 36.63886 44.32136 DYNA EXTERN> -180.90722 -1187.66795 0.00000 -145.48526 0.00000 DYNA PRESS> 0.00000 0.77237 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 -998.24873 242.24840 -1240.49712 293.39336 DYNA PROP> 21.72094 -996.13660 249.56872 2.11212 6.11309 DYNA INTERN> 78.62213 111.48230 0.00000 45.77972 37.46276 DYNA EXTERN> -185.92613 -1182.76867 0.00000 -145.14923 0.00000 DYNA PRESS> 0.00000 -4.07540 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 -998.52490 246.00526 -1244.53016 297.94339 DYNA PROP> 21.43733 -996.13456 252.90214 2.39034 -104.69499 DYNA INTERN> 76.78557 105.35566 0.00000 45.00257 35.88428 DYNA EXTERN> -176.23078 -1185.73276 0.00000 -145.59469 0.00000 DYNA PRESS> 0.00000 69.79666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52490 246.00526 -1244.53016 297.94339 DYNA PROP> 21.43733 -995.95078 252.90214 2.57412 -104.69499 DYNA INTERN> 76.78557 105.35566 0.00000 45.00257 35.88428 DYNA EXTERN> -176.23078 -1185.73276 0.00000 -145.59469 0.00000 DYNA PRESS> 0.00000 69.79666 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 -998.45490 252.27587 -1250.73078 305.53789 DYNA PROP> 21.51710 -996.25191 259.23144 2.20300 235.26681 DYNA INTERN> 78.18255 101.92832 0.00000 40.91820 32.36397 DYNA EXTERN> -176.41152 -1176.09361 0.00000 -151.61870 0.00000 DYNA PRESS> 0.00000 -156.84454 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 -998.87299 262.34185 -1261.21483 317.72905 DYNA PROP> 20.17157 -996.19296 268.68724 2.68002 215.15446 DYNA INTERN> 80.32143 102.98062 0.00000 34.81542 36.06646 DYNA EXTERN> -181.83434 -1176.80444 0.00000 -156.75998 0.00000 DYNA PRESS> 0.00000 -143.43631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.87299 262.34185 -1261.21483 317.72905 DYNA PROP> 20.17157 -995.72624 268.68724 3.14675 215.15446 DYNA INTERN> 80.32143 102.98062 0.00000 34.81542 36.06646 DYNA EXTERN> -181.83434 -1176.80444 0.00000 -156.75998 0.00000 DYNA PRESS> 0.00000 -143.43631 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 -998.92994 247.29091 -1246.22085 299.50048 DYNA PROP> 20.25876 -996.34904 253.90268 2.58089 229.21914 DYNA INTERN> 77.60804 113.32644 0.00000 35.26020 32.03473 DYNA EXTERN> -171.10022 -1175.45374 0.00000 -157.89629 0.00000 DYNA PRESS> 0.00000 -152.81276 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 -998.27048 250.90829 -1249.17877 303.88158 DYNA PROP> 21.65114 -996.44158 258.16864 1.82890 289.35353 DYNA INTERN> 85.07466 114.35943 0.00000 28.92415 30.40509 DYNA EXTERN> -171.79079 -1177.29031 0.00000 -158.86100 0.00000 DYNA PRESS> 0.00000 -192.90235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27048 250.90829 -1249.17877 303.88158 DYNA PROP> 21.65114 -998.26795 258.16864 0.00253 289.35353 DYNA INTERN> 85.07466 114.35943 0.00000 28.92415 30.40509 DYNA EXTERN> -171.79079 -1177.29031 0.00000 -158.86100 0.00000 DYNA PRESS> 0.00000 -192.90235 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 -998.04483 240.95573 -1239.00056 291.82778 DYNA PROP> 21.47217 -996.36963 248.31291 1.67520 3.52295 DYNA INTERN> 85.73115 106.48962 0.00000 37.11008 38.21065 DYNA EXTERN> -161.97358 -1187.84485 0.00000 -156.72362 0.00000 DYNA PRESS> 0.00000 -2.34864 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 -998.64282 240.50402 -1239.14684 291.28069 DYNA PROP> 20.73042 -996.29160 247.12915 2.35122 -81.03391 DYNA INTERN> 75.78210 115.66667 0.00000 38.80657 31.58284 DYNA EXTERN> -163.12141 -1184.41117 0.00000 -153.45243 0.00000 DYNA PRESS> 0.00000 54.02261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64282 240.50402 -1239.14684 291.28069 DYNA PROP> 20.73042 -998.00752 247.12915 0.63530 -81.03391 DYNA INTERN> 75.78210 115.66667 0.00000 38.80657 31.58284 DYNA EXTERN> -163.12141 -1184.41117 0.00000 -153.45243 0.00000 DYNA PRESS> 0.00000 54.02261 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 -998.62646 242.16212 -1240.78857 293.28886 DYNA PROP> 20.62791 -996.34068 248.77108 2.28578 -66.43807 DYNA INTERN> 69.93234 116.28122 0.00000 35.59098 36.93175 DYNA EXTERN> -165.14090 -1176.80627 0.00000 -157.57769 0.00000 DYNA PRESS> 0.00000 44.29205 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 -998.29236 233.10886 -1231.40122 282.32422 DYNA PROP> 21.41841 -996.45215 240.03967 1.84021 365.10659 DYNA INTERN> 87.87688 116.98596 0.00000 33.44873 31.58160 DYNA EXTERN> -173.48898 -1166.65771 0.00000 -161.14771 0.00000 DYNA PRESS> 0.00000 -243.40439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.55270 246.48074 -1245.03344 298.51925 AVER PROP> 20.85824 -996.26799 253.33306 2.28471 239.80949 AVER INTERN> 77.68810 111.73958 0.00000 37.34182 36.91430 AVER EXTERN> -175.69497 -1179.11234 0.00000 -153.90993 0.00000 AVER PRESS> 0.00000 -159.87299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 988.00000 0.36608 8.17804 8.40405 9.90464 FLUC PROP> 0.64979 0.10958 7.97361 0.39651 244.87959 FLUC INTERN> 6.07990 7.51702 0.00000 3.97973 4.64115 FLUC EXTERN> 7.82370 7.70247 0.00000 5.24313 0.00000 FLUC PRESS> 0.00000 163.25306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.21400653E-04 -3.21400653E-04 E AT STEP 0 : -996.10713 -996.10713 CORR. COEFFICIENT : -0.84670098 -0.84670098 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.29236 233.10886 -1231.40122 282.32422 DYNA PROP> 21.41841 -994.72212 240.03967 3.57023 365.10659 DYNA INTERN> 87.87688 116.98596 0.00000 33.44873 31.58160 DYNA EXTERN> -173.48898 -1166.65771 0.00000 -161.14771 0.00000 DYNA PRESS> 0.00000 -243.40439 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 -998.60040 239.83153 -1238.43194 290.46623 DYNA PROP> 19.93257 -996.28253 246.51262 2.31787 599.75618 DYNA INTERN> 80.13904 111.01232 0.00000 43.02792 32.32251 DYNA EXTERN> -178.68148 -1166.11627 0.00000 -160.13597 0.00000 DYNA PRESS> 0.00000 -399.83745 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 -998.33985 239.17693 -1237.51678 289.67342 DYNA PROP> 21.13681 -996.42750 246.08279 1.91235 -43.67171 DYNA INTERN> 78.78131 99.67666 0.00000 35.62093 35.30143 DYNA EXTERN> -154.60821 -1172.70506 0.00000 -159.58384 0.00000 DYNA PRESS> 0.00000 29.11447 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> 494200 988.40000 -998.33985 239.17693 -1237.51678 289.67342 DYNA PROP> 21.13681 -997.76544 246.08279 0.57441 -43.67171 DYNA INTERN> 78.78131 99.67666 0.00000 35.62093 35.30143 DYNA EXTERN> -154.60821 -1172.70506 0.00000 -159.58384 0.00000 DYNA PRESS> 0.00000 29.11447 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 -998.37512 226.34742 -1224.72254 274.13527 DYNA PROP> 21.00113 -996.16885 233.18080 2.20626 425.29703 DYNA INTERN> 89.11868 117.06792 0.00000 43.18689 30.33263 DYNA EXTERN> -178.33260 -1172.25819 0.00000 -153.83786 0.00000 DYNA PRESS> 0.00000 -283.53136 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 -998.28408 245.74928 -1244.03336 297.63337 DYNA PROP> 20.86881 -996.17465 252.54549 2.10943 281.10823 DYNA INTERN> 80.79907 107.75623 0.00000 34.47441 42.20034 DYNA EXTERN> -166.06896 -1189.27794 0.00000 -153.91651 0.00000 DYNA PRESS> 0.00000 -187.40549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28408 245.74928 -1244.03336 297.63337 DYNA PROP> 20.86881 -994.57514 252.54549 3.70894 281.10823 DYNA INTERN> 80.79907 107.75623 0.00000 34.47441 42.20034 DYNA EXTERN> -166.06896 -1189.27794 0.00000 -153.91651 0.00000 DYNA PRESS> 0.00000 -187.40549 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 -998.27184 239.96138 -1238.23321 290.62348 DYNA PROP> 20.63816 -996.19619 246.71988 2.07565 -214.81438 DYNA INTERN> 68.35868 106.86092 0.00000 46.65064 37.91595 DYNA EXTERN> -163.39634 -1183.82688 0.00000 -150.79618 0.00000 DYNA PRESS> 0.00000 143.20959 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 -998.24857 245.85262 -1244.10119 297.75852 DYNA PROP> 21.27213 -996.19619 252.82028 2.05238 92.57528 DYNA INTERN> 83.60649 107.26913 0.00000 33.08605 33.25807 DYNA EXTERN> -166.93237 -1181.35029 0.00000 -153.03828 0.00000 DYNA PRESS> 0.00000 -61.71686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24857 245.85262 -1244.10119 297.75852 DYNA PROP> 21.27213 -994.71486 252.82028 3.53371 92.57528 DYNA INTERN> 83.60649 107.26913 0.00000 33.08605 33.25807 DYNA EXTERN> -166.93237 -1181.35029 0.00000 -153.03828 0.00000 DYNA PRESS> 0.00000 -61.71686 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 -998.81443 258.52690 -1257.34133 313.10867 DYNA PROP> 19.94636 -996.27474 265.01188 2.53969 -80.09604 DYNA INTERN> 69.93926 103.82886 0.00000 35.64333 37.58956 DYNA EXTERN> -169.65247 -1182.34603 0.00000 -152.34384 0.00000 DYNA PRESS> 0.00000 53.39736 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 -998.04185 239.89169 -1237.93354 290.53908 DYNA PROP> 21.58513 -996.20615 247.23492 1.83570 265.97339 DYNA INTERN> 80.86005 112.54444 0.00000 47.24316 34.69461 DYNA EXTERN> -191.03852 -1170.89720 0.00000 -151.34008 0.00000 DYNA PRESS> 0.00000 -177.31560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04185 239.89169 -1237.93354 290.53908 DYNA PROP> 21.58513 -994.35014 247.23492 3.69171 265.97339 DYNA INTERN> 80.86005 112.54444 0.00000 47.24316 34.69461 DYNA EXTERN> -191.03852 -1170.89720 0.00000 -151.34008 0.00000 DYNA PRESS> 0.00000 -177.31560 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 -998.70149 238.21694 -1236.91843 288.51075 DYNA PROP> 20.66174 -996.08632 244.79563 2.61518 126.74496 DYNA INTERN> 75.85153 111.24285 0.00000 46.02106 35.56660 DYNA EXTERN> -171.27409 -1183.76007 0.00000 -150.56631 0.00000 DYNA PRESS> 0.00000 -84.49664 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 -998.47346 252.96937 -1251.44283 306.37780 DYNA PROP> 20.85310 -996.18274 259.75368 2.29072 86.75458 DYNA INTERN> 74.43739 110.41428 0.00000 42.92072 26.16693 DYNA EXTERN> -167.87586 -1185.85635 0.00000 -151.64994 0.00000 DYNA PRESS> 0.00000 -57.83639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.47487 244.52527 -1243.00014 296.15094 AVER PROP> 20.67990 -996.22562 251.27641 2.24925 258.72258 AVER INTERN> 77.64847 110.85121 0.00000 40.30452 34.86269 AVER EXTERN> -171.26303 -1181.25718 0.00000 -154.14682 0.00000 AVER PRESS> 0.00000 -172.48172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 990.00000 0.36523 8.27112 8.50123 10.01737 FLUC PROP> 0.62069 0.09475 8.05887 0.38928 244.73112 FLUC INTERN> 5.88862 7.26536 0.00000 4.60421 3.96774 FLUC EXTERN> 7.29170 6.68614 0.00000 3.62571 0.00000 FLUC PRESS> 0.00000 163.15408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21034018E-04 2.21034018E-04 E AT STEP 0 : -996.33625 -996.33625 CORR. COEFFICIENT : 0.67340920 0.67340920 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47346 252.96937 -1251.44283 306.37780 DYNA PROP> 20.85310 -998.67559 259.75368 -0.20213 86.75458 DYNA INTERN> 74.43739 110.41428 0.00000 42.92072 26.16693 DYNA EXTERN> -167.87586 -1185.85635 0.00000 -151.64994 0.00000 DYNA PRESS> 0.00000 -57.83639 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 -998.85852 251.24642 -1250.10494 304.29110 DYNA PROP> 20.40918 -996.10206 257.64617 2.75645 46.51999 DYNA INTERN> 70.62076 106.16593 0.00000 39.31919 34.07504 DYNA EXTERN> -190.84834 -1157.55953 0.00000 -151.87798 0.00000 DYNA PRESS> 0.00000 -31.01333 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 -998.23327 231.93955 -1230.17282 280.90804 DYNA PROP> 21.51084 -996.15867 238.99221 2.07460 336.00612 DYNA INTERN> 87.11069 109.78133 0.00000 43.53122 31.37258 DYNA EXTERN> -177.86944 -1172.95666 0.00000 -151.14252 0.00000 DYNA PRESS> 0.00000 -224.00408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23327 231.93955 -1230.17282 280.90804 DYNA PROP> 21.51084 -995.67065 238.99221 2.56262 336.00612 DYNA INTERN> 87.11069 109.78133 0.00000 43.53122 31.37258 DYNA EXTERN> -177.86944 -1172.95666 0.00000 -151.14252 0.00000 DYNA PRESS> 0.00000 -224.00408 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 -999.45402 272.05247 -1271.50650 329.48985 DYNA PROP> 18.54324 -996.08614 277.81031 3.36789 214.98868 DYNA INTERN> 64.65086 115.36916 0.00000 33.62598 32.11677 DYNA EXTERN> -181.06459 -1184.01288 0.00000 -152.19179 0.00000 DYNA PRESS> 0.00000 -143.32579 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 -997.97672 230.93151 -1228.90823 279.68718 DYNA PROP> 21.11137 -996.14207 237.99113 1.83465 -218.43015 DYNA INTERN> 76.20290 123.04768 0.00000 32.83933 37.20550 DYNA EXTERN> -169.74656 -1177.38004 0.00000 -151.07704 0.00000 DYNA PRESS> 0.00000 145.62010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97672 230.93151 -1228.90823 279.68718 DYNA PROP> 21.11137 -994.51313 237.99113 3.46360 -218.43015 DYNA INTERN> 76.20290 123.04768 0.00000 32.83933 37.20550 DYNA EXTERN> -169.74656 -1177.38004 0.00000 -151.07704 0.00000 DYNA PRESS> 0.00000 145.62010 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 -998.58434 244.75042 -1243.33476 296.42362 DYNA PROP> 19.89313 -996.07703 251.05778 2.50731 232.97000 DYNA INTERN> 77.98784 109.23158 0.00000 36.61335 32.50893 DYNA EXTERN> -167.58613 -1182.84706 0.00000 -149.24326 0.00000 DYNA PRESS> 0.00000 -155.31334 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 -998.63747 255.88921 -1254.52668 309.91410 DYNA PROP> 20.18414 -996.04125 262.21305 2.59622 258.11227 DYNA INTERN> 70.16760 109.82738 0.00000 37.64738 35.13474 DYNA EXTERN> -176.68272 -1185.58106 0.00000 -145.04000 0.00000 DYNA PRESS> 0.00000 -172.07485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.63747 255.88921 -1254.52668 309.91410 DYNA PROP> 20.18414 -995.42557 262.21305 3.21190 258.11227 DYNA INTERN> 70.16760 109.82738 0.00000 37.64738 35.13474 DYNA EXTERN> -176.68272 -1185.58106 0.00000 -145.04000 0.00000 DYNA PRESS> 0.00000 -172.07485 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 -998.18345 237.54712 -1235.73057 287.69952 DYNA PROP> 21.38728 -996.17443 244.40406 2.00901 370.40549 DYNA INTERN> 88.11534 110.22490 0.00000 39.46443 29.21283 DYNA EXTERN> -165.84350 -1192.45443 0.00000 -144.45014 0.00000 DYNA PRESS> 0.00000 -246.93699 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 -997.74995 246.21681 -1243.96675 298.19960 DYNA PROP> 21.56003 -996.12045 253.29132 1.62949 -147.75962 DYNA INTERN> 76.42150 104.67518 0.00000 39.84664 42.46814 DYNA EXTERN> -192.11129 -1172.42268 0.00000 -142.84424 0.00000 DYNA PRESS> 0.00000 98.50641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495800 991.60000 -997.74995 246.21681 -1243.96675 298.19960 DYNA PROP> 21.56003 -996.44576 253.29132 1.30419 -147.75962 DYNA INTERN> 76.42150 104.67518 0.00000 39.84664 42.46814 DYNA EXTERN> -192.11129 -1172.42268 0.00000 -142.84424 0.00000 DYNA PRESS> 0.00000 98.50641 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 -997.69706 236.25517 -1233.95223 286.13480 DYNA PROP> 22.01552 -996.11429 243.71051 1.58278 58.29373 DYNA INTERN> 82.84139 124.56580 0.00000 39.30382 31.65220 DYNA EXTERN> -182.92774 -1184.95553 0.00000 -144.43218 0.00000 DYNA PRESS> 0.00000 -38.86249 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 -997.84267 248.49555 -1246.33822 300.95945 DYNA PROP> 21.68662 -996.14336 255.68584 1.69931 462.34246 DYNA INTERN> 78.45480 119.25679 0.00000 33.10087 45.34318 DYNA EXTERN> -195.74296 -1179.04574 0.00000 -147.70516 0.00000 DYNA PRESS> 0.00000 -308.22831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.36919 245.07364 -1243.44283 296.81508 AVER PROP> 20.76777 -996.12587 251.80260 2.24333 239.25392 AVER INTERN> 77.81801 110.40898 0.00000 39.61924 35.06677 AVER EXTERN> -176.33578 -1181.76941 0.00000 -148.25064 0.00000 AVER PRESS> 0.00000 -159.50261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 992.00000 0.37310 8.52268 8.75638 10.32204 FLUC PROP> 0.63215 0.06221 8.30251 0.40105 263.73986 FLUC INTERN> 6.31020 6.64503 0.00000 4.13609 4.20967 FLUC EXTERN> 7.56504 8.99461 0.00000 3.52404 0.00000 FLUC PRESS> 0.00000 175.82658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.81940182E-05 7.81940182E-05 E AT STEP 0 : -996.16500 -996.16500 CORR. COEFFICIENT : 0.36287328 0.36287328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84267 248.49555 -1246.33822 300.95945 DYNA PROP> 21.68662 -995.85726 255.68584 1.98541 462.34246 DYNA INTERN> 78.45480 119.25679 0.00000 33.10087 45.34318 DYNA EXTERN> -195.74296 -1179.04574 0.00000 -147.70516 0.00000 DYNA PRESS> 0.00000 -308.22831 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 -997.81689 229.15098 -1226.96786 277.53073 DYNA PROP> 21.44193 -996.18196 236.35818 1.63493 615.58414 DYNA INTERN> 73.97740 112.63001 0.00000 40.96081 47.09747 DYNA EXTERN> -180.54891 -1173.07222 0.00000 -148.01242 0.00000 DYNA PRESS> 0.00000 -410.38943 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 -998.32130 236.79094 -1235.11223 286.78368 DYNA PROP> 21.00417 -996.11412 243.71826 2.20718 229.15538 DYNA INTERN> 79.02919 107.27978 0.00000 39.86038 43.23551 DYNA EXTERN> -164.74014 -1193.14627 0.00000 -146.63068 0.00000 DYNA PRESS> 0.00000 -152.77025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.32130 236.79094 -1235.11223 286.78368 DYNA PROP> 21.00417 -996.96146 243.71826 1.35984 229.15538 DYNA INTERN> 79.02919 107.27978 0.00000 39.86038 43.23551 DYNA EXTERN> -164.74014 -1193.14627 0.00000 -146.63068 0.00000 DYNA PRESS> 0.00000 -152.77025 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 -998.93124 246.71384 -1245.64507 298.80156 DYNA PROP> 20.41290 -996.10259 253.08684 2.82865 184.35181 DYNA INTERN> 70.75712 108.36276 0.00000 36.61897 34.44270 DYNA EXTERN> -170.26954 -1177.24292 0.00000 -148.31416 0.00000 DYNA PRESS> 0.00000 -122.90121 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 -998.55559 240.28962 -1238.84521 291.02103 DYNA PROP> 21.04974 -996.07265 247.04802 2.48294 -91.75346 DYNA INTERN> 78.61168 107.25334 0.00000 46.05496 30.79681 DYNA EXTERN> -177.58935 -1171.49067 0.00000 -152.48198 0.00000 DYNA PRESS> 0.00000 61.16898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.55559 240.28962 -1238.84521 291.02103 DYNA PROP> 21.04974 -993.98851 247.04802 4.56708 -91.75346 DYNA INTERN> 78.61168 107.25334 0.00000 46.05496 30.79681 DYNA EXTERN> -177.58935 -1171.49067 0.00000 -152.48198 0.00000 DYNA PRESS> 0.00000 61.16898 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 -998.50443 241.36279 -1239.86722 292.32077 DYNA PROP> 21.17234 -996.21535 248.36278 2.28908 64.84708 DYNA INTERN> 80.11536 110.54787 0.00000 32.53387 41.84631 DYNA EXTERN> -177.61033 -1175.24073 0.00000 -152.05957 0.00000 DYNA PRESS> 0.00000 -43.23139 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 -998.61878 237.83299 -1236.45177 288.04574 DYNA PROP> 20.86662 -996.07751 244.67661 2.54128 140.40486 DYNA INTERN> 80.90379 112.10376 0.00000 42.15109 30.41846 DYNA EXTERN> -168.63686 -1184.70681 0.00000 -148.68520 0.00000 DYNA PRESS> 0.00000 -93.60324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61878 237.83299 -1236.45177 288.04574 DYNA PROP> 20.86662 -995.28529 244.67661 3.33349 140.40486 DYNA INTERN> 80.90379 112.10376 0.00000 42.15109 30.41846 DYNA EXTERN> -168.63686 -1184.70681 0.00000 -148.68520 0.00000 DYNA PRESS> 0.00000 -93.60324 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 -997.72097 250.48363 -1248.20460 303.36726 DYNA PROP> 22.80666 -996.21832 258.31923 1.50266 99.57286 DYNA INTERN> 89.50774 104.00424 0.00000 29.97919 30.06222 DYNA EXTERN> -166.90218 -1185.00719 0.00000 -149.84862 0.00000 DYNA PRESS> 0.00000 -66.38191 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 -998.04943 242.51894 -1240.56838 293.72102 DYNA PROP> 22.22761 -996.19374 250.21991 1.85570 594.52729 DYNA INTERN> 87.81121 101.75230 0.00000 41.87707 33.47055 DYNA EXTERN> -173.86701 -1179.96198 0.00000 -151.65051 0.00000 DYNA PRESS> 0.00000 -396.35152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04943 242.51894 -1240.56838 293.72102 DYNA PROP> 22.22761 -994.84006 250.21991 3.20937 594.52729 DYNA INTERN> 87.81121 101.75230 0.00000 41.87707 33.47055 DYNA EXTERN> -173.86701 -1179.96198 0.00000 -151.65051 0.00000 DYNA PRESS> 0.00000 -396.35152 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 -997.63856 236.09279 -1233.73135 285.93814 DYNA PROP> 22.40957 -996.33879 244.05211 1.29977 281.83642 DYNA INTERN> 88.81662 105.58076 0.00000 43.07843 30.41797 DYNA EXTERN> -185.48153 -1163.08513 0.00000 -153.05847 0.00000 DYNA PRESS> 0.00000 -187.89095 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 -998.72071 251.62506 -1250.34577 304.74968 DYNA PROP> 20.70644 -996.27067 258.23394 2.45004 -75.14959 DYNA INTERN> 78.85038 106.87876 0.00000 37.77479 36.32796 DYNA EXTERN> -178.93385 -1177.72344 0.00000 -153.52037 0.00000 DYNA PRESS> 0.00000 50.09973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 994.00000 -998.46403 243.38903 -1241.85306 294.77480 AVER PROP> 21.20752 -996.14799 250.33740 2.31604 252.63110 AVER INTERN> 79.15587 107.60227 0.00000 39.45079 35.10491 AVER EXTERN> -172.04241 -1180.98863 0.00000 -150.13586 0.00000 AVER PRESS> 0.00000 -168.42073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 994.00000 0.43396 9.16192 9.45388 11.09624 FLUC PROP> 0.76791 0.06843 8.95504 0.46839 264.09912 FLUC INTERN> 6.77518 6.68493 0.00000 4.07284 4.21859 FLUC EXTERN> 7.71519 7.10512 0.00000 2.39741 0.00000 FLUC PRESS> 0.00000 176.06608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.25064473E-04 -1.25064473E-04 E AT STEP 0 : -996.08539 -996.08539 CORR. COEFFICIENT : -0.52755827 -0.52755827 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72071 251.62506 -1250.34577 304.74968 DYNA PROP> 20.70644 -998.62475 258.23394 0.09596 -75.14959 DYNA INTERN> 78.85038 106.87876 0.00000 37.77479 36.32796 DYNA EXTERN> -178.93385 -1177.72344 0.00000 -153.52037 0.00000 DYNA PRESS> 0.00000 50.09973 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 -997.78006 239.30536 -1237.08542 289.82896 DYNA PROP> 21.42568 -996.20105 246.73329 1.57901 315.36965 DYNA INTERN> 77.71776 124.26620 0.00000 39.91454 40.27585 DYNA EXTERN> -177.34919 -1188.64580 0.00000 -153.26476 0.00000 DYNA PRESS> 0.00000 -210.24643 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 -998.49752 247.95749 -1246.45501 300.30779 DYNA PROP> 20.35195 -996.08542 254.59039 2.41210 585.80438 DYNA INTERN> 83.87025 105.33613 0.00000 47.71736 34.57458 DYNA EXTERN> -185.25719 -1178.61166 0.00000 -154.08448 0.00000 DYNA PRESS> 0.00000 -390.53625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49752 247.95749 -1246.45501 300.30779 DYNA PROP> 20.35195 -994.94826 254.59039 3.54926 585.80438 DYNA INTERN> 83.87025 105.33613 0.00000 47.71736 34.57458 DYNA EXTERN> -185.25719 -1178.61166 0.00000 -154.08448 0.00000 DYNA PRESS> 0.00000 -390.53625 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 -998.19262 238.73620 -1236.92881 289.13964 DYNA PROP> 21.20921 -996.03451 245.75723 2.15811 359.19593 DYNA INTERN> 76.53362 120.86212 0.00000 40.51909 36.16683 DYNA EXTERN> -176.97692 -1180.11467 0.00000 -153.91888 0.00000 DYNA PRESS> 0.00000 -239.46395 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 -998.52425 245.10822 -1243.63247 296.85697 DYNA PROP> 20.97786 -996.16132 251.85484 2.36293 446.28185 DYNA INTERN> 83.58895 101.36479 0.00000 41.56565 42.40758 DYNA EXTERN> -175.99851 -1179.69182 0.00000 -156.86910 0.00000 DYNA PRESS> 0.00000 -297.52123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52425 245.10822 -1243.63247 296.85697 DYNA PROP> 20.97786 -995.29294 251.85484 3.23130 446.28185 DYNA INTERN> 83.58895 101.36479 0.00000 41.56565 42.40758 DYNA EXTERN> -175.99851 -1179.69182 0.00000 -156.86910 0.00000 DYNA PRESS> 0.00000 -297.52123 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 -998.35353 237.07802 -1235.43155 287.13137 DYNA PROP> 21.02821 -996.15101 243.87317 2.20251 229.39711 DYNA INTERN> 74.97127 102.15119 0.00000 46.91417 36.53598 DYNA EXTERN> -170.48004 -1165.92371 0.00000 -159.60041 0.00000 DYNA PRESS> 0.00000 -152.93141 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 -997.77406 240.79243 -1238.56649 291.63000 DYNA PROP> 21.19488 -996.18661 247.98795 1.58745 728.59205 DYNA INTERN> 88.87966 120.14043 0.00000 34.00267 32.58772 DYNA EXTERN> -185.55903 -1169.74242 0.00000 -158.87553 0.00000 DYNA PRESS> 0.00000 -485.72803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77406 240.79243 -1238.56649 291.63000 DYNA PROP> 21.19488 -995.79193 247.98795 1.98212 728.59205 DYNA INTERN> 88.87966 120.14043 0.00000 34.00267 32.58772 DYNA EXTERN> -185.55903 -1169.74242 0.00000 -158.87553 0.00000 DYNA PRESS> 0.00000 -485.72803 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 -999.07805 255.49250 -1254.57055 309.43363 DYNA PROP> 19.36905 -995.94385 261.31664 3.13420 225.86716 DYNA INTERN> 77.27444 103.98139 0.00000 40.26296 27.37356 DYNA EXTERN> -174.65346 -1174.10238 0.00000 -154.70706 0.00000 DYNA PRESS> 0.00000 -150.57811 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 -998.41060 258.07517 -1256.48576 312.56157 DYNA PROP> 20.16688 -996.00109 264.41518 2.40950 504.59106 DYNA INTERN> 74.64074 108.32122 0.00000 37.60688 31.62533 DYNA EXTERN> -185.19164 -1169.14947 0.00000 -154.33883 0.00000 DYNA PRESS> 0.00000 -336.39404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.41060 258.07517 -1256.48576 312.56157 DYNA PROP> 20.16688 -995.21538 264.41518 3.19521 504.59106 DYNA INTERN> 74.64074 108.32122 0.00000 37.60688 31.62533 DYNA EXTERN> -185.19164 -1169.14947 0.00000 -154.33883 0.00000 DYNA PRESS> 0.00000 -336.39404 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 -998.20377 236.16879 -1234.37256 286.03019 DYNA PROP> 20.98969 -996.25571 243.04299 1.94806 221.38374 DYNA INTERN> 86.87756 101.18896 0.00000 27.27278 42.70205 DYNA EXTERN> -177.87552 -1161.45895 0.00000 -153.07944 0.00000 DYNA PRESS> 0.00000 -147.58916 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 -998.02853 231.60893 -1229.63746 280.50761 DYNA PROP> 20.74560 -996.11570 238.61044 1.91284 -283.18491 DYNA INTERN> 68.31881 112.22193 0.00000 41.72456 43.30060 DYNA EXTERN> -172.50623 -1171.86106 0.00000 -150.83607 0.00000 DYNA PRESS> 0.00000 188.78994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.36411 244.50843 -1242.87254 296.13054 AVER PROP> 20.75093 -996.11698 251.24715 2.24713 267.74938 AVER INTERN> 78.21672 110.34794 0.00000 39.66931 36.77133 AVER EXTERN> -175.52572 -1177.36389 0.00000 -154.98823 0.00000 AVER PRESS> 0.00000 -178.49959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 996.00000 0.38448 8.46103 8.72043 10.24738 FLUC PROP> 0.66189 0.08735 8.22554 0.40873 258.58905 FLUC INTERN> 6.27990 7.30930 0.00000 4.98884 4.35380 FLUC EXTERN> 8.20203 7.79916 0.00000 2.47427 0.00000 FLUC PRESS> 0.00000 172.39270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46750454E-05 1.46750454E-05 E AT STEP 0 : -996.12432 -996.12432 CORR. COEFFICIENT : 4.84968465E-02 4.84968465E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02853 231.60893 -1229.63746 280.50761 DYNA PROP> 20.74560 -994.04681 238.61044 3.98173 -283.18491 DYNA INTERN> 68.31881 112.22193 0.00000 41.72456 43.30060 DYNA EXTERN> -172.50623 -1171.86106 0.00000 -150.83607 0.00000 DYNA PRESS> 0.00000 188.78994 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 -998.24847 237.83392 -1236.08239 288.04687 DYNA PROP> 21.68130 -996.09669 244.70192 2.15178 536.97968 DYNA INTERN> 87.48742 112.28067 0.00000 42.30634 39.09067 DYNA EXTERN> -190.95769 -1173.98519 0.00000 -152.30462 0.00000 DYNA PRESS> 0.00000 -357.98645 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 -998.39281 247.46722 -1245.86003 299.71401 DYNA PROP> 21.27602 -996.05372 254.29338 2.33909 221.99857 DYNA INTERN> 79.46770 119.55334 0.00000 42.53972 27.92115 DYNA EXTERN> -179.42934 -1188.11526 0.00000 -147.79732 0.00000 DYNA PRESS> 0.00000 -147.99905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39281 247.46722 -1245.86003 299.71401 DYNA PROP> 21.27602 -996.15560 254.29338 2.23720 221.99857 DYNA INTERN> 79.46770 119.55334 0.00000 42.53972 27.92115 DYNA EXTERN> -179.42934 -1188.11526 0.00000 -147.79732 0.00000 DYNA PRESS> 0.00000 -147.99905 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 -998.37941 248.35232 -1246.73173 300.78597 DYNA PROP> 21.04947 -995.95995 255.11676 2.41947 86.46276 DYNA INTERN> 80.78251 97.83985 0.00000 53.22363 39.14563 DYNA EXTERN> -180.47266 -1191.87124 0.00000 -145.37945 0.00000 DYNA PRESS> 0.00000 -57.64184 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 -997.87979 243.18305 -1241.06284 294.52534 DYNA PROP> 21.71235 -995.90306 250.35756 1.97673 590.47276 DYNA INTERN> 87.37995 109.77381 0.00000 49.38309 29.21098 DYNA EXTERN> -184.62562 -1184.46248 0.00000 -147.72257 0.00000 DYNA PRESS> 0.00000 -393.64850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87979 243.18305 -1241.06284 294.52534 DYNA PROP> 21.71235 -996.85742 250.35756 1.02237 590.47276 DYNA INTERN> 87.37995 109.77381 0.00000 49.38309 29.21098 DYNA EXTERN> -184.62562 -1184.46248 0.00000 -147.72257 0.00000 DYNA PRESS> 0.00000 -393.64850 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 -997.60567 232.81434 -1230.42001 281.96752 DYNA PROP> 22.04525 -995.98918 240.29643 1.61649 286.69047 DYNA INTERN> 89.82245 121.10787 0.00000 35.62964 37.22505 DYNA EXTERN> -172.28045 -1191.73989 0.00000 -150.18468 0.00000 DYNA PRESS> 0.00000 -191.12698 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 -998.35779 246.10368 -1244.46147 298.06259 DYNA PROP> 20.05561 -995.88316 252.57631 2.47463 -219.38589 DYNA INTERN> 79.40880 108.79499 0.00000 32.25246 35.21171 DYNA EXTERN> -184.89476 -1166.40391 0.00000 -148.83076 0.00000 DYNA PRESS> 0.00000 146.25726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35779 246.10368 -1244.46147 298.06259 DYNA PROP> 20.05561 -996.25620 252.57631 2.10159 -219.38589 DYNA INTERN> 79.40880 108.79499 0.00000 32.25246 35.21171 DYNA EXTERN> -184.89476 -1166.40391 0.00000 -148.83076 0.00000 DYNA PRESS> 0.00000 146.25726 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 -998.24522 257.59542 -1255.84064 311.98053 DYNA PROP> 20.92035 -995.83366 264.41715 2.41156 138.48878 DYNA INTERN> 76.03221 109.02276 0.00000 36.64725 30.96681 DYNA EXTERN> -174.83465 -1190.86920 0.00000 -142.80582 0.00000 DYNA PRESS> 0.00000 -92.32585 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 -998.22763 253.42052 -1251.64815 306.92420 DYNA PROP> 21.15602 -995.90017 260.39155 2.32745 431.14270 DYNA INTERN> 79.36016 123.24328 0.00000 33.63671 25.99757 DYNA EXTERN> -179.86447 -1191.24538 0.00000 -142.77602 0.00000 DYNA PRESS> 0.00000 -287.42847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22763 253.42052 -1251.64815 306.92420 DYNA PROP> 21.15602 -997.40480 260.39155 0.82283 431.14270 DYNA INTERN> 79.36016 123.24328 0.00000 33.63671 25.99757 DYNA EXTERN> -179.86447 -1191.24538 0.00000 -142.77602 0.00000 DYNA PRESS> 0.00000 -287.42847 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 -998.12904 254.43049 -1252.55953 308.14740 DYNA PROP> 21.34906 -995.92914 261.45295 2.19989 327.24800 DYNA INTERN> 76.20897 112.24860 0.00000 37.48439 31.14984 DYNA EXTERN> -167.77291 -1196.93877 0.00000 -144.93964 0.00000 DYNA PRESS> 0.00000 -218.16533 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 -998.78365 249.26559 -1248.04924 301.89206 DYNA PROP> 20.49479 -995.94381 255.64334 2.83984 414.85730 DYNA INTERN> 76.25928 115.72654 0.00000 34.42389 27.92068 DYNA EXTERN> -167.74382 -1187.93582 0.00000 -146.69997 0.00000 DYNA PRESS> 0.00000 -276.57153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.24230 246.20912 -1244.45142 298.19029 AVER PROP> 21.12480 -995.94906 253.08921 2.29323 237.30321 AVER INTERN> 79.10132 112.20750 0.00000 40.76932 34.72519 AVER EXTERN> -178.64166 -1185.59161 0.00000 -147.02147 0.00000 AVER PRESS> 0.00000 -158.20214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 998.00000 0.35837 8.86101 9.07724 10.73180 FLUC PROP> 0.61802 0.10987 8.66836 0.37824 253.03451 FLUC INTERN> 5.98801 7.05840 0.00000 5.94805 4.02326 FLUC EXTERN> 6.83148 8.41500 0.00000 3.10221 0.00000 FLUC PRESS> 0.00000 168.68968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34888004E-04 2.34888004E-04 E AT STEP 0 : -996.06662 -996.06662 CORR. COEFFICIENT : 0.61713249 0.61713249 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78365 249.26559 -1248.04924 301.89206 DYNA PROP> 20.49479 -996.77932 255.64334 2.00433 414.85730 DYNA INTERN> 76.25928 115.72654 0.00000 34.42389 27.92068 DYNA EXTERN> -167.74382 -1187.93582 0.00000 -146.69997 0.00000 DYNA PRESS> 0.00000 -276.57153 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 -998.42457 249.32225 -1247.74682 301.96068 DYNA PROP> 20.67121 -995.97950 256.03368 2.44508 372.20765 DYNA INTERN> 75.08006 115.86782 0.00000 35.93387 34.46981 DYNA EXTERN> -173.57342 -1189.89047 0.00000 -145.63449 0.00000 DYNA PRESS> 0.00000 -248.13844 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 -998.77105 255.99145 -1254.76250 310.03792 DYNA PROP> 20.28537 -996.11880 262.10033 2.65226 16.91424 DYNA INTERN> 74.07263 98.65581 0.00000 39.98902 39.07379 DYNA EXTERN> -160.38499 -1199.44397 0.00000 -146.72479 0.00000 DYNA PRESS> 0.00000 -11.27616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77105 255.99145 -1254.76250 310.03792 DYNA PROP> 20.28537 -997.64339 262.10033 1.12766 16.91424 DYNA INTERN> 74.07263 98.65581 0.00000 39.98902 39.07379 DYNA EXTERN> -160.38499 -1199.44397 0.00000 -146.72479 0.00000 DYNA PRESS> 0.00000 -11.27616 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 -998.22565 247.63582 -1245.86148 299.91821 DYNA PROP> 20.90336 -996.15328 254.24648 2.07237 204.28598 DYNA INTERN> 82.92172 95.91949 0.00000 43.84020 32.98971 DYNA EXTERN> -166.58686 -1189.19567 0.00000 -145.75007 0.00000 DYNA PRESS> 0.00000 -136.19065 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 -998.10865 226.18406 -1224.29271 273.93741 DYNA PROP> 20.71137 -996.06614 232.95590 2.04251 20.11068 DYNA INTERN> 73.75905 118.40526 0.00000 48.62016 40.82094 DYNA EXTERN> -180.17403 -1181.41762 0.00000 -144.30646 0.00000 DYNA PRESS> 0.00000 -13.40712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.10865 226.18406 -1224.29271 273.93741 DYNA PROP> 20.71137 -994.01017 232.95590 4.09847 20.11068 DYNA INTERN> 73.75905 118.40526 0.00000 48.62016 40.82094 DYNA EXTERN> -180.17403 -1181.41762 0.00000 -144.30646 0.00000 DYNA PRESS> 0.00000 -13.40712 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 -997.85765 230.10719 -1227.96484 278.68882 DYNA PROP> 21.42369 -996.10152 237.11850 1.75613 363.88347 DYNA INTERN> 84.84737 122.86803 0.00000 33.71126 33.95183 DYNA EXTERN> -182.63717 -1176.09620 0.00000 -144.60995 0.00000 DYNA PRESS> 0.00000 -242.58898 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 -998.33001 246.23104 -1244.56105 298.21684 DYNA PROP> 20.15683 -996.14727 252.76920 2.18274 231.83016 DYNA INTERN> 73.70616 109.75517 0.00000 34.46195 33.27953 DYNA EXTERN> -163.55635 -1189.37338 0.00000 -142.83413 0.00000 DYNA PRESS> 0.00000 -154.55344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33001 246.23104 -1244.56105 298.21684 DYNA PROP> 20.15683 -997.27788 252.76920 1.05213 231.83016 DYNA INTERN> 73.70616 109.75517 0.00000 34.46195 33.27953 DYNA EXTERN> -163.55635 -1189.37338 0.00000 -142.83413 0.00000 DYNA PRESS> 0.00000 -154.55344 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 -998.10481 230.58589 -1228.69070 279.26858 DYNA PROP> 21.05278 -995.99840 237.47997 2.10641 592.56638 DYNA INTERN> 79.80766 110.40309 0.00000 41.12308 40.27845 DYNA EXTERN> -159.27861 -1200.57383 0.00000 -140.45054 0.00000 DYNA PRESS> 0.00000 -395.04425 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 -998.27374 252.19237 -1250.46611 305.43676 DYNA PROP> 20.96782 -995.97468 258.84663 2.29906 -208.87849 DYNA INTERN> 80.64954 101.45630 0.00000 35.29255 38.84171 DYNA EXTERN> -177.43004 -1189.04816 0.00000 -140.22801 0.00000 DYNA PRESS> 0.00000 139.25233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27374 252.19237 -1250.46611 305.43676 DYNA PROP> 20.96782 -996.35628 258.84663 1.91746 -208.87849 DYNA INTERN> 80.64954 101.45630 0.00000 35.29255 38.84171 DYNA EXTERN> -177.43004 -1189.04816 0.00000 -140.22801 0.00000 DYNA PRESS> 0.00000 139.25233 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 -998.36001 233.93911 -1232.29912 283.32976 DYNA PROP> 20.64277 -995.91988 240.58488 2.44012 317.96730 DYNA INTERN> 76.96804 114.22006 0.00000 48.08769 34.87550 DYNA EXTERN> -184.83328 -1180.31096 0.00000 -141.30617 0.00000 DYNA PRESS> 0.00000 -211.97820 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 -998.74384 247.45128 -1246.19512 299.69470 DYNA PROP> 20.14696 -995.89684 253.65059 2.84700 192.18425 DYNA INTERN> 76.33684 98.74720 0.00000 42.31219 34.28860 DYNA EXTERN> -167.08591 -1190.88609 0.00000 -139.90795 0.00000 DYNA PRESS> 0.00000 -128.12283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.25758 242.20381 -1240.46138 293.33935 AVER PROP> 20.76381 -996.03997 248.85679 2.21761 264.22415 AVER INTERN> 79.00590 111.53703 0.00000 38.71337 35.89870 AVER EXTERN> -173.24514 -1188.68306 0.00000 -143.68819 0.00000 AVER PRESS> 0.00000 -176.14944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1000.00000 0.34479 8.43181 8.65302 10.21199 FLUC PROP> 0.60839 0.07223 8.22677 0.37334 255.53886 FLUC INTERN> 5.54876 7.21898 0.00000 4.57080 4.23354 FLUC EXTERN> 6.61312 7.42259 0.00000 2.15291 0.00000 FLUC PRESS> 0.00000 170.35924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.59834291E-05 4.59834291E-05 E AT STEP 0 : -996.06298 -996.06298 CORR. COEFFICIENT : 0.18378428 0.18378428 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74384 247.45128 -1246.19512 299.69470 DYNA PROP> 20.14696 -997.10171 253.65059 1.64213 192.18425 DYNA INTERN> 76.33684 98.74720 0.00000 42.31219 34.28860 DYNA EXTERN> -167.08591 -1190.88609 0.00000 -139.90795 0.00000 DYNA PRESS> 0.00000 -128.12283 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 -998.37649 241.48519 -1239.86168 292.46901 DYNA PROP> 20.44511 -995.94876 248.01698 2.42773 567.60334 DYNA INTERN> 81.98827 109.94318 0.00000 41.59425 42.37687 DYNA EXTERN> -181.43956 -1192.80000 0.00000 -141.52468 0.00000 DYNA PRESS> 0.00000 -378.40222 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 -997.84510 235.97164 -1233.81675 285.79141 DYNA PROP> 21.70904 -996.08649 243.05154 1.75861 56.69723 DYNA INTERN> 81.26467 108.98335 0.00000 37.79423 44.34863 DYNA EXTERN> -182.83799 -1183.21318 0.00000 -140.15645 0.00000 DYNA PRESS> 0.00000 -37.79815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84510 235.97164 -1233.81675 285.79141 DYNA PROP> 21.70904 -998.12233 243.05154 -0.27722 56.69723 DYNA INTERN> 81.26467 108.98335 0.00000 37.79423 44.34863 DYNA EXTERN> -182.83799 -1183.21318 0.00000 -140.15645 0.00000 DYNA PRESS> 0.00000 -37.79815 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 -997.94656 231.89035 -1229.83691 280.84845 DYNA PROP> 21.60246 -995.94670 238.94909 1.99986 -302.34103 DYNA INTERN> 84.72192 96.13049 0.00000 42.05071 42.34412 DYNA EXTERN> -176.35623 -1180.90062 0.00000 -137.82731 0.00000 DYNA PRESS> 0.00000 201.56069 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 -998.55127 246.58693 -1245.13820 298.64787 DYNA PROP> 20.57907 -995.97851 253.18824 2.57276 494.68429 DYNA INTERN> 67.82989 121.57146 0.00000 44.33447 37.81114 DYNA EXTERN> -195.56280 -1175.41505 0.00000 -145.70731 0.00000 DYNA PRESS> 0.00000 -329.78953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.55127 246.58693 -1245.13820 298.64787 DYNA PROP> 20.57907 -993.74063 253.18824 4.81064 494.68429 DYNA INTERN> 67.82989 121.57146 0.00000 44.33447 37.81114 DYNA EXTERN> -195.56280 -1175.41505 0.00000 -145.70731 0.00000 DYNA PRESS> 0.00000 -329.78953 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 -998.41286 248.24300 -1246.65586 300.65358 DYNA PROP> 20.49578 -995.94201 254.86836 2.47085 309.40866 DYNA INTERN> 72.10702 118.99029 0.00000 33.59219 34.31072 DYNA EXTERN> -171.22102 -1191.57023 0.00000 -142.86483 0.00000 DYNA PRESS> 0.00000 -206.27244 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 -998.95820 253.55223 -1252.51042 307.08372 DYNA PROP> 19.82696 -995.77039 259.60186 3.18781 197.04689 DYNA INTERN> 69.46112 122.11470 0.00000 43.01914 33.87618 DYNA EXTERN> -173.60636 -1201.95852 0.00000 -145.41669 0.00000 DYNA PRESS> 0.00000 -131.36460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95820 253.55223 -1252.51042 307.08372 DYNA PROP> 19.82696 -997.82164 259.60186 1.13656 197.04689 DYNA INTERN> 69.46112 122.11470 0.00000 43.01914 33.87618 DYNA EXTERN> -173.60636 -1201.95852 0.00000 -145.41669 0.00000 DYNA PRESS> 0.00000 -131.36460 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 -997.96047 242.68136 -1240.64183 293.91772 DYNA PROP> 21.44819 -995.94050 249.75108 2.01997 368.25877 DYNA INTERN> 82.85622 107.99741 0.00000 44.91593 39.81464 DYNA EXTERN> -178.73816 -1189.13223 0.00000 -148.35565 0.00000 DYNA PRESS> 0.00000 -245.50585 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 -998.12557 258.43027 -1256.55584 312.99165 DYNA PROP> 21.15068 -995.97430 265.40697 2.15127 349.12898 DYNA INTERN> 72.61739 114.34644 0.00000 31.23858 33.59883 DYNA EXTERN> -191.01615 -1163.46966 0.00000 -153.87127 0.00000 DYNA PRESS> 0.00000 -232.75265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99246 OLD TEMPERATURE - 312.9916 NEW TEMPERATURE - 308.2888 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0612437 VELOCITY : -6.79885381E-14 4.20560597E-14 -3.69525870E-02 ANGULAR MOMENTUM : 832.69499 35.244724 9.27152189E-10 KINETIC ENERGY : 2.4013336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1006.30438 250.25146 -1256.55584 303.08607 DYNA PROP> 21.15068 -1003.97931 257.22671 2.32507 348.61888 DYNA INTERN> 72.61739 114.34644 0.00000 31.23858 33.59883 DYNA EXTERN> -191.01615 -1163.46966 0.00000 -153.87127 0.00000 DYNA PRESS> 0.00000 -232.41259 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 -1006.42397 230.79413 -1237.21810 279.52079 DYNA PROP> 20.43395 -1004.12791 237.47723 2.29607 157.46814 DYNA INTERN> 72.21977 107.90621 0.00000 43.64984 40.20689 DYNA EXTERN> -180.54647 -1169.64133 0.00000 -151.01301 0.00000 DYNA PRESS> 0.00000 -104.97876 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 -1006.02516 235.58695 -1241.61210 285.32550 DYNA PROP> 22.24004 -1004.19787 242.94815 1.82729 426.28387 DYNA INTERN> 84.85505 95.75512 0.00000 46.94044 32.45872 DYNA EXTERN> -168.43975 -1184.10897 0.00000 -149.07271 0.00000 DYNA PRESS> 0.00000 -284.18924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.84698 244.32571 -1244.17269 295.90925 AVER PROP> 20.92645 -997.58252 251.12186 2.26445 246.33789 AVER INTERN> 78.26728 110.26827 0.00000 39.10689 37.06889 AVER EXTERN> -180.32367 -1183.28536 0.00000 -145.27499 0.00000 AVER PRESS> 0.00000 -164.22526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1002.00000 3.30221 9.56887 9.01231 11.58911 FLUC PROP> 0.63708 3.27795 9.36827 0.39428 245.58103 FLUC INTERN> 6.10027 6.86177 0.00000 4.00861 4.88470 FLUC EXTERN> 7.09922 10.04242 0.00000 4.74421 0.00000 FLUC PRESS> 0.00000 163.72068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.77642429E-03 -7.77642429E-03 E AT STEP 0 : -993.69042 -993.69042 CORR. COEFFICIENT : -0.68483671 -0.68483671 VELOCITIES HAVE BEEN SCALED - 1.04561 OLD TEMPERATURE - 285.3255 NEW TEMPERATURE - 311.9465 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0738140 VELOCITY : 2.66958668E-15 -4.83336225E-16 -3.98101938E-03 ANGULAR MOMENTUM : -48.281832 -31.099857 1.69061817E-10 KINETIC ENERGY : 2.78709256E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.07933 257.53277 -1241.61210 311.90466 DYNA PROP> 22.24004 -981.62378 264.89947 2.45554 428.95125 DYNA INTERN> 84.85505 95.75512 0.00000 46.94044 32.45872 DYNA EXTERN> -168.43975 -1184.10897 0.00000 -149.07271 0.00000 DYNA PRESS> 0.00000 -285.96750 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 -983.98674 247.67850 -1231.66524 299.96989 DYNA PROP> 21.69385 -981.84662 255.14624 2.14012 169.95327 DYNA INTERN> 87.09195 116.43219 0.00000 42.04537 42.37626 DYNA EXTERN> -170.60744 -1200.28540 0.00000 -148.71818 0.00000 DYNA PRESS> 0.00000 -113.30218 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 -983.95129 244.35881 -1228.31011 295.94933 DYNA PROP> 22.15898 -981.91039 251.82540 2.04091 305.89325 DYNA INTERN> 79.82857 122.10045 0.00000 37.89333 41.73868 DYNA EXTERN> -180.69771 -1179.59768 0.00000 -149.57574 0.00000 DYNA PRESS> 0.00000 -203.92883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98662 OLD TEMPERATURE - 295.9493 NEW TEMPERATURE - 288.0807 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -2.0837917 VELOCITY : -1.41387210E-14 -6.08245432E-15 -1.92371120E-03 ANGULAR MOMENTUM : -68.295987 -34.806839 -1.60154410E-10 KINETIC ENERGY : 6.50792524E-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> 501200 1002.40000 -990.46730 237.84280 -1228.31011 288.05763 DYNA PROP> 22.15898 -987.97816 245.30802 2.48915 305.12985 DYNA INTERN> 79.82857 122.10045 0.00000 37.89333 41.73868 DYNA EXTERN> -180.69771 -1179.59768 0.00000 -149.57574 0.00000 DYNA PRESS> 0.00000 -203.41990 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 -990.75880 250.42205 -1241.18085 303.29268 DYNA PROP> 20.77763 -988.52070 257.51784 2.23810 33.54171 DYNA INTERN> 74.02623 122.58759 0.00000 40.62853 36.93913 DYNA EXTERN> -192.82026 -1173.13588 0.00000 -149.40621 0.00000 DYNA PRESS> 0.00000 -22.36114 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 -990.05384 229.97222 -1220.02606 278.52536 DYNA PROP> 21.97793 -988.49826 237.80946 1.55557 211.04630 DYNA INTERN> 85.62555 118.08441 0.00000 41.05668 38.53559 DYNA EXTERN> -168.71505 -1188.46743 0.00000 -146.14580 0.00000 DYNA PRESS> 0.00000 -140.69753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.05384 229.97222 -1220.02606 278.52536 DYNA PROP> 21.97793 -986.83090 237.80946 3.22293 211.04630 DYNA INTERN> 85.62555 118.08441 0.00000 41.05668 38.53559 DYNA EXTERN> -168.71505 -1188.46743 0.00000 -146.14580 0.00000 DYNA PRESS> 0.00000 -140.69753 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 -990.55588 237.38322 -1227.93910 287.50101 DYNA PROP> 21.55788 -988.46147 244.66285 2.09442 435.98576 DYNA INTERN> 84.15373 114.13197 0.00000 43.84485 40.74594 DYNA EXTERN> -183.50457 -1182.97951 0.00000 -144.33151 0.00000 DYNA PRESS> 0.00000 -290.65717 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 -990.15696 248.02202 -1238.17898 300.38594 DYNA PROP> 22.59542 -988.44692 255.69696 1.71004 114.82782 DYNA INTERN> 85.27775 101.57029 0.00000 44.29610 33.12936 DYNA EXTERN> -177.02722 -1182.05192 0.00000 -143.37336 0.00000 DYNA PRESS> 0.00000 -76.55188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.15696 248.02202 -1238.17898 300.38594 DYNA PROP> 22.59542 -987.04301 255.69696 3.11396 114.82782 DYNA INTERN> 85.27775 101.57029 0.00000 44.29610 33.12936 DYNA EXTERN> -177.02722 -1182.05192 0.00000 -143.37336 0.00000 DYNA PRESS> 0.00000 -76.55188 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 -990.45519 236.43105 -1226.88624 286.34781 DYNA PROP> 22.27676 -988.50932 243.96133 1.94588 304.75944 DYNA INTERN> 90.10300 118.19344 0.00000 39.78079 34.48821 DYNA EXTERN> -178.01980 -1184.76039 0.00000 -146.67149 0.00000 DYNA PRESS> 0.00000 -203.17296 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 -990.64819 244.33737 -1234.98555 295.92336 DYNA PROP> 21.74427 -988.51989 251.67664 2.12830 263.70290 DYNA INTERN> 81.23931 112.27311 0.00000 38.25242 35.49476 DYNA EXTERN> -179.96004 -1177.05567 0.00000 -145.22944 0.00000 DYNA PRESS> 0.00000 -175.80193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.64819 244.33737 -1234.98555 295.92336 DYNA PROP> 21.74427 -989.91155 251.67664 0.73664 263.70290 DYNA INTERN> 81.23931 112.27311 0.00000 38.25242 35.49476 DYNA EXTERN> -179.96004 -1177.05567 0.00000 -145.22944 0.00000 DYNA PRESS> 0.00000 -175.80193 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 -991.36020 252.04384 -1243.40404 305.25688 DYNA PROP> 20.55223 -988.49970 258.66621 2.86050 666.10921 DYNA INTERN> 74.29090 108.63523 0.00000 38.44144 40.15519 DYNA EXTERN> -176.56611 -1178.32436 0.00000 -150.03634 0.00000 DYNA PRESS> 0.00000 -444.07280 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 -990.68759 244.59791 -1235.28549 296.23891 DYNA PROP> 21.80057 -988.65530 252.06556 2.03229 -294.46484 DYNA INTERN> 76.91865 123.39635 0.00000 39.58135 33.51557 DYNA EXTERN> -168.64914 -1188.09185 0.00000 -151.95643 0.00000 DYNA PRESS> 0.00000 196.30989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.52370 247.62312 -1237.14681 299.90282 AVER PROP> 21.39598 -987.15151 254.73899 2.37219 254.81901 AVER INTERN> 80.80021 112.10752 0.00000 39.59997 37.90894 AVER EXTERN> -177.26098 -1182.92463 0.00000 -147.37785 0.00000 AVER PRESS> 0.00000 -169.87934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1004.00000 2.67199 8.01441 8.11403 9.70646 FLUC PROP> 0.61148 2.66360 7.81286 0.37582 267.85322 FLUC INTERN> 6.27383 6.88020 0.00000 4.07397 4.22523 FLUC EXTERN> 5.79382 6.87573 0.00000 2.58423 0.00000 FLUC PRESS> 0.00000 178.56881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.45685644E-03 -6.45685644E-03 E AT STEP 0 : -983.91986 -983.91986 CORR. COEFFICIENT : -0.69977985 -0.69977985 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.68759 244.59791 -1235.28549 296.23891 DYNA PROP> 21.80057 -988.70481 252.06556 1.98278 -294.46484 DYNA INTERN> 76.91865 123.39635 0.00000 39.58135 33.51557 DYNA EXTERN> -168.64914 -1188.09185 0.00000 -151.95643 0.00000 DYNA PRESS> 0.00000 196.30989 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 -990.62452 235.65823 -1226.28276 285.41183 DYNA PROP> 22.40973 -988.63145 243.42025 1.99307 125.38310 DYNA INTERN> 90.48123 126.70429 0.00000 37.12460 38.25997 DYNA EXTERN> -183.16149 -1184.45177 0.00000 -151.23959 0.00000 DYNA PRESS> 0.00000 -83.58873 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 -990.74197 224.48303 -1215.22499 271.87725 DYNA PROP> 22.19631 -988.60306 232.02342 2.13891 -363.65731 DYNA INTERN> 84.19210 115.84107 0.00000 31.48746 42.43443 DYNA EXTERN> -164.18862 -1172.78195 0.00000 -152.20948 0.00000 DYNA PRESS> 0.00000 242.43821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.74197 224.48303 -1215.22499 271.87725 DYNA PROP> 22.19631 -989.01213 232.02342 1.72984 -363.65731 DYNA INTERN> 84.19210 115.84107 0.00000 31.48746 42.43443 DYNA EXTERN> -164.18862 -1172.78195 0.00000 -152.20948 0.00000 DYNA PRESS> 0.00000 242.43821 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 -990.95111 249.12489 -1240.07600 301.72165 DYNA PROP> 21.48600 -988.58838 256.27486 2.36273 -142.64370 DYNA INTERN> 85.67320 104.60051 0.00000 39.02890 30.88366 DYNA EXTERN> -177.16022 -1169.95293 0.00000 -153.14913 0.00000 DYNA PRESS> 0.00000 95.09580 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 -990.81370 246.19669 -1237.01039 298.17524 DYNA PROP> 21.50748 -988.56901 253.56401 2.24469 283.72743 DYNA INTERN> 79.28865 108.21731 0.00000 42.53034 34.81336 DYNA EXTERN> -172.14488 -1177.92997 0.00000 -151.78521 0.00000 DYNA PRESS> 0.00000 -189.15162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.81370 246.19669 -1237.01039 298.17524 DYNA PROP> 21.50748 -989.75397 253.56401 1.05973 283.72743 DYNA INTERN> 79.28865 108.21731 0.00000 42.53034 34.81336 DYNA EXTERN> -172.14488 -1177.92997 0.00000 -151.78521 0.00000 DYNA PRESS> 0.00000 -189.15162 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 -990.67001 240.23424 -1230.90425 290.95396 DYNA PROP> 22.27956 -988.49515 247.84891 2.17486 602.77525 DYNA INTERN> 85.46324 110.65728 0.00000 41.53144 38.49748 DYNA EXTERN> -174.66257 -1183.31369 0.00000 -149.07743 0.00000 DYNA PRESS> 0.00000 -401.85017 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 -991.53283 259.39707 -1250.92990 314.16256 DYNA PROP> 20.53935 -988.35189 265.96378 3.18093 11.15246 DYNA INTERN> 73.81668 106.12002 0.00000 42.51722 36.45653 DYNA EXTERN> -178.05060 -1181.35515 0.00000 -150.43460 0.00000 DYNA PRESS> 0.00000 -7.43497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98972 OLD TEMPERATURE - 314.1626 NEW TEMPERATURE - 307.7380 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.7833785 VELOCITY : -1.75405090E-15 6.34448240E-15 1.28045918E-02 ANGULAR MOMENTUM : 445.72121 -319.50910 -9.56873511E-11 KINETIC ENERGY : 0.28833295 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24946 252.68043 -1250.92990 306.02786 DYNA PROP> 20.53935 -996.05853 259.24521 2.19093 10.47869 DYNA INTERN> 73.81668 106.12002 0.00000 42.51722 36.45653 DYNA EXTERN> -178.05060 -1181.35515 0.00000 -150.43460 0.00000 DYNA PRESS> 0.00000 -6.98579 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 -997.30311 243.16098 -1240.46409 294.49860 DYNA PROP> 22.03846 -995.27710 250.53289 2.02602 -172.45836 DYNA INTERN> 84.45054 90.84980 0.00000 42.98361 40.40099 DYNA EXTERN> -172.50371 -1179.34900 0.00000 -147.29632 0.00000 DYNA PRESS> 0.00000 114.97224 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 -998.44923 252.50842 -1250.95765 305.81953 DYNA PROP> 19.26850 -995.03961 258.42941 3.40962 -146.50019 DYNA INTERN> 61.97593 107.61942 0.00000 44.56557 31.98450 DYNA EXTERN> -174.09839 -1176.96657 0.00000 -146.03810 0.00000 DYNA PRESS> 0.00000 97.66679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44923 252.50842 -1250.95765 305.81953 DYNA PROP> 19.26850 -995.12409 258.42941 3.32513 -146.50019 DYNA INTERN> 61.97593 107.61942 0.00000 44.56557 31.98450 DYNA EXTERN> -174.09839 -1176.96657 0.00000 -146.03810 0.00000 DYNA PRESS> 0.00000 97.66679 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 -997.45872 234.89423 -1232.35295 284.48653 DYNA PROP> 21.01801 -995.10925 241.52249 2.34947 638.20557 DYNA INTERN> 90.23463 90.39162 0.00000 52.00132 30.36024 DYNA EXTERN> -177.76494 -1171.43967 0.00000 -146.13615 0.00000 DYNA PRESS> 0.00000 -425.47038 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 -997.08789 250.15272 -1247.24061 302.96648 DYNA PROP> 21.20646 -995.05455 257.26493 2.03334 248.94166 DYNA INTERN> 78.52596 96.77520 0.00000 37.32467 43.19063 DYNA EXTERN> -177.30661 -1183.64209 0.00000 -142.10837 0.00000 DYNA PRESS> 0.00000 -165.96111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.57475 246.45843 -1240.03318 298.49223 AVER PROP> 21.36442 -991.19590 253.59515 2.37885 251.41199 AVER INTERN> 79.92533 108.47518 0.00000 40.49114 37.02154 AVER EXTERN> -176.14705 -1180.00582 0.00000 -149.79350 0.00000 AVER PRESS> 0.00000 -167.60800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1006.00000 3.19948 8.05641 8.61829 9.75732 FLUC PROP> 0.64958 3.23578 7.87445 0.38435 294.42268 FLUC INTERN> 6.13801 8.21134 0.00000 4.98232 4.44841 FLUC EXTERN> 7.45601 6.62166 0.00000 3.15060 0.00000 FLUC PRESS> 0.00000 196.28179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.40055307E-03 -9.40055307E-03 E AT STEP 0 : -986.49092 -986.49092 CORR. COEFFICIENT : -0.83865612 -0.83865612 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08789 250.15272 -1247.24061 302.96648 DYNA PROP> 21.20646 -995.43173 257.26493 1.65616 248.94166 DYNA INTERN> 78.52596 96.77520 0.00000 37.32467 43.19063 DYNA EXTERN> -177.30661 -1183.64209 0.00000 -142.10837 0.00000 DYNA PRESS> 0.00000 -165.96111 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 -996.88786 241.17944 -1238.06731 292.09872 DYNA PROP> 22.22349 -995.20178 248.81848 1.68608 231.05342 DYNA INTERN> 82.97548 122.53895 0.00000 41.35375 33.82549 DYNA EXTERN> -192.71640 -1179.19318 0.00000 -146.85140 0.00000 DYNA PRESS> 0.00000 -154.03561 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 -998.20283 252.25361 -1250.45645 305.51093 DYNA PROP> 20.67466 -995.16471 258.85437 3.03812 70.14117 DYNA INTERN> 70.76456 101.11159 0.00000 46.46029 32.17359 DYNA EXTERN> -165.51554 -1185.86312 0.00000 -149.58782 0.00000 DYNA PRESS> 0.00000 -46.76078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20283 252.25361 -1250.45645 305.51093 DYNA PROP> 20.67466 -998.09851 258.85437 0.10433 70.14117 DYNA INTERN> 70.76456 101.11159 0.00000 46.46029 32.17359 DYNA EXTERN> -165.51554 -1185.86312 0.00000 -149.58782 0.00000 DYNA PRESS> 0.00000 -46.76078 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 -996.95088 234.49073 -1231.44161 283.99784 DYNA PROP> 22.28590 -995.24371 242.16454 1.70716 402.51336 DYNA INTERN> 91.79801 116.01925 0.00000 35.73784 36.19308 DYNA EXTERN> -185.55346 -1174.45199 0.00000 -151.18433 0.00000 DYNA PRESS> 0.00000 -268.34224 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 -996.87307 232.81140 -1229.68447 281.96396 DYNA PROP> 22.03631 -995.32353 240.54047 1.54955 -154.26362 DYNA INTERN> 85.36490 115.03269 0.00000 31.57968 45.61750 DYNA EXTERN> -174.07442 -1183.04848 0.00000 -150.15634 0.00000 DYNA PRESS> 0.00000 102.84241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.87307 232.81140 -1229.68447 281.96396 DYNA PROP> 22.03631 -994.72654 240.54047 2.14654 -154.26362 DYNA INTERN> 85.36490 115.03269 0.00000 31.57968 45.61750 DYNA EXTERN> -174.07442 -1183.04848 0.00000 -150.15634 0.00000 DYNA PRESS> 0.00000 102.84241 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 -997.41648 240.43497 -1237.85145 291.19706 DYNA PROP> 21.17726 -995.20585 247.52828 2.21063 567.10518 DYNA INTERN> 79.08073 110.79380 0.00000 48.67974 32.40652 DYNA EXTERN> -181.95326 -1172.37266 0.00000 -154.48632 0.00000 DYNA PRESS> 0.00000 -378.07012 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 -997.94519 249.54432 -1247.48951 302.22964 DYNA PROP> 19.88110 -995.19058 255.91784 2.75461 215.17953 DYNA INTERN> 71.05896 104.64789 0.00000 49.17548 36.77375 DYNA EXTERN> -180.97719 -1175.75956 0.00000 -152.40885 0.00000 DYNA PRESS> 0.00000 -143.45302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.94519 249.54432 -1247.48951 302.22964 DYNA PROP> 19.88110 -996.62177 255.91784 1.32342 215.17953 DYNA INTERN> 71.05896 104.64789 0.00000 49.17548 36.77375 DYNA EXTERN> -180.97719 -1175.75956 0.00000 -152.40885 0.00000 DYNA PRESS> 0.00000 -143.45302 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 -997.82956 250.51654 -1248.34610 303.40712 DYNA PROP> 20.72416 -995.01636 256.99663 2.81320 469.71877 DYNA INTERN> 75.82840 110.27082 0.00000 41.67407 40.10587 DYNA EXTERN> -185.14340 -1181.91609 0.00000 -149.16578 0.00000 DYNA PRESS> 0.00000 -313.14585 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 -998.18379 252.01877 -1250.20256 305.22651 DYNA PROP> 19.93917 -995.13436 258.39843 3.04943 481.92279 DYNA INTERN> 75.46886 102.87570 0.00000 29.50810 36.00741 DYNA EXTERN> -175.17433 -1166.91111 0.00000 -151.97719 0.00000 DYNA PRESS> 0.00000 -321.28186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18379 252.01877 -1250.20256 305.22651 DYNA PROP> 19.93917 -997.41274 258.39843 0.77105 481.92279 DYNA INTERN> 75.46886 102.87570 0.00000 29.50810 36.00741 DYNA EXTERN> -175.17433 -1166.91111 0.00000 -151.97719 0.00000 DYNA PRESS> 0.00000 -321.28186 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 -997.50586 231.79249 -1229.29835 280.72993 DYNA PROP> 21.32012 -995.25527 239.03669 2.25059 359.57517 DYNA INTERN> 86.94850 115.51152 0.00000 42.17942 34.67636 DYNA EXTERN> -174.13938 -1180.82988 0.00000 -153.64489 0.00000 DYNA PRESS> 0.00000 -239.71678 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 -998.25185 248.55996 -1246.81181 301.03745 DYNA PROP> 20.74101 -995.24664 255.32546 3.00522 305.81784 DYNA INTERN> 78.94232 108.87546 0.00000 37.90115 36.37577 DYNA EXTERN> -160.75796 -1194.08390 0.00000 -154.06465 0.00000 DYNA PRESS> 0.00000 -203.87856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.53953 242.31455 -1239.85408 293.47347 AVER PROP> 21.14692 -995.19809 249.33481 2.34144 249.52537 AVER INTERN> 79.89027 109.28685 0.00000 41.08461 36.53058 AVER EXTERN> -176.41269 -1179.35945 0.00000 -150.87426 0.00000 AVER PRESS> 0.00000 -166.35025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1008.00000 0.43846 8.96622 9.25215 10.85922 FLUC PROP> 0.72107 0.08881 8.68274 0.46688 264.49957 FLUC INTERN> 6.55169 6.97909 0.00000 5.10346 4.93958 FLUC EXTERN> 8.37038 7.37212 0.00000 3.07466 0.00000 FLUC PRESS> 0.00000 176.33305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.66829276E-05 -7.66829276E-05 E AT STEP 0 : -995.15971 -995.15971 CORR. COEFFICIENT : -0.24926340 -0.24926340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25185 248.55996 -1246.81181 301.03745 DYNA PROP> 20.74101 -994.16400 255.32546 4.08785 305.81784 DYNA INTERN> 78.94232 108.87546 0.00000 37.90115 36.37577 DYNA EXTERN> -160.75796 -1194.08390 0.00000 -154.06465 0.00000 DYNA PRESS> 0.00000 -203.87856 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 -998.25512 247.72407 -1245.97919 300.02508 DYNA PROP> 20.25459 -995.20412 254.35441 3.05101 381.59711 DYNA INTERN> 80.34584 105.66076 0.00000 41.96801 33.42534 DYNA EXTERN> -170.00817 -1185.26938 0.00000 -152.10160 0.00000 DYNA PRESS> 0.00000 -254.39808 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 -998.03827 238.65937 -1236.69764 289.04659 DYNA PROP> 20.64670 -995.22601 245.44706 2.81226 -252.89868 DYNA INTERN> 72.74646 117.74365 0.00000 34.09292 40.14906 DYNA EXTERN> -168.31634 -1181.95477 0.00000 -151.15861 0.00000 DYNA PRESS> 0.00000 168.59912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03827 238.65937 -1236.69764 289.04659 DYNA PROP> 20.64670 -994.39542 245.44706 3.64285 -252.89868 DYNA INTERN> 72.74646 117.74365 0.00000 34.09292 40.14906 DYNA EXTERN> -168.31634 -1181.95477 0.00000 -151.15861 0.00000 DYNA PRESS> 0.00000 168.59912 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 -997.66897 247.91518 -1245.58416 300.25655 DYNA PROP> 20.69783 -995.31872 254.83645 2.35026 213.79030 DYNA INTERN> 79.44131 112.29596 0.00000 33.33604 31.10706 DYNA EXTERN> -185.66554 -1163.14324 0.00000 -152.95574 0.00000 DYNA PRESS> 0.00000 -142.52687 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 -997.28769 234.85975 -1232.14744 284.44477 DYNA PROP> 21.74536 -995.18698 242.15038 2.10071 777.27546 DYNA INTERN> 88.28459 111.38677 0.00000 35.94523 36.11421 DYNA EXTERN> -174.50467 -1180.02516 0.00000 -149.34842 0.00000 DYNA PRESS> 0.00000 -518.18364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.28769 234.85975 -1232.14744 284.44477 DYNA PROP> 21.74536 -991.83746 242.15038 5.45022 777.27546 DYNA INTERN> 88.28459 111.38677 0.00000 35.94523 36.11421 DYNA EXTERN> -174.50467 -1180.02516 0.00000 -149.34842 0.00000 DYNA PRESS> 0.00000 -518.18364 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 -998.18188 256.10771 -1254.28959 310.17873 DYNA PROP> 20.15951 -995.07222 262.48859 3.10966 498.55736 DYNA INTERN> 81.18596 106.98312 0.00000 34.82783 27.94113 DYNA EXTERN> -172.83711 -1184.54994 0.00000 -147.84058 0.00000 DYNA PRESS> 0.00000 -332.37158 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 -997.38183 231.27415 -1228.65598 280.10216 DYNA PROP> 21.36463 -995.22244 238.58690 2.15939 -5.82386 DYNA INTERN> 78.01368 116.09981 0.00000 42.35938 40.07790 DYNA EXTERN> -178.55416 -1178.51690 0.00000 -148.13568 0.00000 DYNA PRESS> 0.00000 3.88257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38183 231.27415 -1228.65598 280.10216 DYNA PROP> 21.36463 -996.56383 238.58690 0.81800 -5.82386 DYNA INTERN> 78.01368 116.09981 0.00000 42.35938 40.07790 DYNA EXTERN> -178.55416 -1178.51690 0.00000 -148.13568 0.00000 DYNA PRESS> 0.00000 3.88257 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 -997.81925 242.31546 -1240.13470 293.47457 DYNA PROP> 20.66436 -995.12685 249.22037 2.69240 255.81103 DYNA INTERN> 73.78106 115.76124 0.00000 43.29803 40.23983 DYNA EXTERN> -182.63877 -1183.08740 0.00000 -147.48868 0.00000 DYNA PRESS> 0.00000 -170.54069 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 -998.00883 252.75215 -1250.76097 306.11472 DYNA PROP> 20.10120 -995.25698 259.48902 2.75185 309.60011 DYNA INTERN> 65.45535 124.60478 0.00000 38.82962 31.58993 DYNA EXTERN> -179.98438 -1181.21477 0.00000 -150.04150 0.00000 DYNA PRESS> 0.00000 -206.40007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00883 252.75215 -1250.76097 306.11472 DYNA PROP> 20.10120 -993.15745 259.48902 4.85138 309.60011 DYNA INTERN> 65.45535 124.60478 0.00000 38.82962 31.58993 DYNA EXTERN> -179.98438 -1181.21477 0.00000 -150.04150 0.00000 DYNA PRESS> 0.00000 -206.40007 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 -997.38357 257.78824 -1255.17181 312.21406 DYNA PROP> 21.71110 -995.18947 265.05921 2.19410 212.04144 DYNA INTERN> 82.34405 106.22906 0.00000 32.68587 37.88940 DYNA EXTERN> -165.35103 -1208.67262 0.00000 -140.29654 0.00000 DYNA PRESS> 0.00000 -141.36096 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 -998.18560 256.25476 -1254.44036 310.35682 DYNA PROP> 20.39167 -995.13828 262.69692 3.04732 400.07712 DYNA INTERN> 68.90515 107.04936 0.00000 42.62810 39.44875 DYNA EXTERN> -180.76482 -1186.30693 0.00000 -145.39997 0.00000 DYNA PRESS> 0.00000 -266.71808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.60376 244.42358 -1242.02734 296.02777 AVER PROP> 21.15756 -995.23916 251.51865 2.36460 240.00560 AVER INTERN> 79.20209 112.14393 0.00000 39.73517 34.51546 AVER EXTERN> -174.29707 -1184.70274 0.00000 -148.62419 0.00000 AVER PRESS> 0.00000 -160.00373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1010.00000 0.38295 8.58308 8.80420 10.39519 FLUC PROP> 0.67475 0.07307 8.33114 0.41022 288.27390 FLUC INTERN> 6.77103 7.34235 0.00000 4.52357 3.97900 FLUC EXTERN> 8.09605 8.13742 0.00000 3.07045 0.00000 FLUC PRESS> 0.00000 192.18260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.09274241E-05 6.09274241E-05 E AT STEP 0 : -995.26965 -995.26965 CORR. COEFFICIENT : 0.24071666 0.24071666 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18560 256.25476 -1254.44036 310.35682 DYNA PROP> 20.39167 -995.72587 262.69692 2.45973 400.07712 DYNA INTERN> 68.90515 107.04936 0.00000 42.62810 39.44875 DYNA EXTERN> -180.76482 -1186.30693 0.00000 -145.39997 0.00000 DYNA PRESS> 0.00000 -266.71808 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 -997.71728 244.67643 -1242.39371 296.33401 DYNA PROP> 20.86437 -995.13200 251.39559 2.58528 -251.22462 DYNA INTERN> 76.17016 110.00799 0.00000 39.94906 38.86383 DYNA EXTERN> -173.42802 -1188.62557 0.00000 -145.33117 0.00000 DYNA PRESS> 0.00000 167.48308 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 -997.72618 249.93803 -1247.66421 302.70648 DYNA PROP> 21.24513 -995.30015 256.90988 2.42603 -45.02488 DYNA INTERN> 67.17526 115.61663 0.00000 42.33927 36.39295 DYNA EXTERN> -175.67086 -1191.07212 0.00000 -142.44534 0.00000 DYNA PRESS> 0.00000 30.01659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.72618 249.93803 -1247.66421 302.70648 DYNA PROP> 21.24513 -997.76553 256.90988 -0.03935 -45.02488 DYNA INTERN> 67.17526 115.61663 0.00000 42.33927 36.39295 DYNA EXTERN> -175.67086 -1191.07212 0.00000 -142.44534 0.00000 DYNA PRESS> 0.00000 30.01659 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 -997.04331 230.86785 -1227.91116 279.61008 DYNA PROP> 22.25143 -995.21651 238.56090 1.82680 425.19871 DYNA INTERN> 92.07755 107.63672 0.00000 45.38839 39.56885 DYNA EXTERN> -185.86995 -1182.45465 0.00000 -144.25806 0.00000 DYNA PRESS> 0.00000 -283.46581 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 -997.43104 246.64911 -1244.08015 298.72318 DYNA PROP> 21.12848 -995.20072 253.70709 2.23032 6.71054 DYNA INTERN> 74.16365 113.59262 0.00000 38.67576 32.68175 DYNA EXTERN> -169.21737 -1192.15931 0.00000 -141.81726 0.00000 DYNA PRESS> 0.00000 -4.47369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.43104 246.64911 -1244.08015 298.72318 DYNA PROP> 21.12848 -993.83397 253.70709 3.59707 6.71054 DYNA INTERN> 74.16365 113.59262 0.00000 38.67576 32.68175 DYNA EXTERN> -169.21737 -1192.15931 0.00000 -141.81726 0.00000 DYNA PRESS> 0.00000 -4.47369 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 -997.40318 231.34609 -1228.74928 280.18929 DYNA PROP> 21.82131 -995.26280 238.48628 2.14038 -5.15703 DYNA INTERN> 87.43132 111.18275 0.00000 41.30500 40.11338 DYNA EXTERN> -165.53799 -1202.64519 0.00000 -140.59855 0.00000 DYNA PRESS> 0.00000 3.43802 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 -997.61984 248.47630 -1246.09614 300.93613 DYNA PROP> 21.71681 -995.30945 255.52215 2.31039 236.73352 DYNA INTERN> 82.20648 107.29439 0.00000 33.87047 34.38968 DYNA EXTERN> -170.90423 -1190.31447 0.00000 -142.63847 0.00000 DYNA PRESS> 0.00000 -157.82235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61984 248.47630 -1246.09614 300.93613 DYNA PROP> 21.71681 -994.40422 255.52215 3.21562 236.73352 DYNA INTERN> 82.20648 107.29439 0.00000 33.87047 34.38968 DYNA EXTERN> -170.90423 -1190.31447 0.00000 -142.63847 0.00000 DYNA PRESS> 0.00000 -157.82235 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 -998.14802 264.43849 -1262.58651 320.26835 DYNA PROP> 20.60032 -995.12507 270.84766 3.02295 -346.44866 DYNA INTERN> 73.48522 98.33695 0.00000 28.65204 34.39470 DYNA EXTERN> -179.29894 -1172.49483 0.00000 -145.66165 0.00000 DYNA PRESS> 0.00000 230.96577 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 -997.24116 246.63338 -1243.87454 298.70412 DYNA PROP> 21.73149 -995.08949 253.92399 2.15167 428.85696 DYNA INTERN> 83.36553 112.96182 0.00000 32.96660 34.86590 DYNA EXTERN> -169.69004 -1192.96386 0.00000 -145.38051 0.00000 DYNA PRESS> 0.00000 -285.90464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24116 246.63338 -1243.87454 298.70412 DYNA PROP> 21.73149 -994.59496 253.92399 2.64620 428.85696 DYNA INTERN> 83.36553 112.96182 0.00000 32.96660 34.86590 DYNA EXTERN> -169.69004 -1192.96386 0.00000 -145.38051 0.00000 DYNA PRESS> 0.00000 -285.90464 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 -997.21636 226.98658 -1224.20295 274.90937 DYNA PROP> 21.53152 -994.98998 234.19035 2.22638 368.39871 DYNA INTERN> 83.94408 110.27447 0.00000 45.34503 43.16656 DYNA EXTERN> -169.97459 -1193.49455 0.00000 -143.46395 0.00000 DYNA PRESS> 0.00000 -245.59914 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 -997.14228 224.63499 -1221.77728 272.06130 DYNA PROP> 21.77365 -995.11336 231.89124 2.02892 208.82290 DYNA INTERN> 90.74538 108.53105 0.00000 45.20677 36.79174 DYNA EXTERN> -175.74383 -1179.29564 0.00000 -148.01275 0.00000 DYNA PRESS> 0.00000 -139.21527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.52712 244.96127 -1242.48839 296.67899 AVER PROP> 21.22544 -995.18195 251.99831 2.34516 250.95955 AVER INTERN> 80.05354 110.13041 0.00000 38.28575 35.66496 AVER EXTERN> -177.05294 -1185.49634 0.00000 -144.07376 0.00000 AVER PRESS> 0.00000 -167.30637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1012.00000 0.37860 8.30704 8.55331 10.06087 FLUC PROP> 0.62493 0.09337 8.08699 0.40372 242.18036 FLUC INTERN> 6.11818 6.89626 0.00000 4.69882 4.02617 FLUC EXTERN> 6.93912 6.71427 0.00000 1.85594 0.00000 FLUC PRESS> 0.00000 161.45357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72925062E-04 1.72925062E-04 E AT STEP 0 : -995.26850 -995.26850 CORR. COEFFICIENT : 0.53463717 0.53463717 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14228 224.63499 -1221.77728 272.06130 DYNA PROP> 21.77365 -994.09906 231.89124 3.04322 208.82290 DYNA INTERN> 90.74538 108.53105 0.00000 45.20677 36.79174 DYNA EXTERN> -175.74383 -1179.29564 0.00000 -148.01275 0.00000 DYNA PRESS> 0.00000 -139.21527 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 -997.17623 247.56312 -1244.73935 299.83016 DYNA PROP> 21.50846 -994.94311 254.75365 2.23312 559.36800 DYNA INTERN> 81.97014 100.55755 0.00000 35.76792 36.92644 DYNA EXTERN> -180.42106 -1169.88667 0.00000 -149.65366 0.00000 DYNA PRESS> 0.00000 -372.91200 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 -997.55013 244.43402 -1241.98415 296.04042 DYNA PROP> 21.00974 -995.02746 251.39474 2.52266 357.66475 DYNA INTERN> 76.84901 109.37749 0.00000 40.68155 40.15150 DYNA EXTERN> -182.71347 -1173.98027 0.00000 -152.34996 0.00000 DYNA PRESS> 0.00000 -238.44317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55013 244.43402 -1241.98415 296.04042 DYNA PROP> 21.00974 -996.14778 251.39474 1.40234 357.66475 DYNA INTERN> 76.84901 109.37749 0.00000 40.68155 40.15150 DYNA EXTERN> -182.71347 -1173.98027 0.00000 -152.34996 0.00000 DYNA PRESS> 0.00000 -238.44317 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 -997.76900 249.06048 -1246.82948 301.64365 DYNA PROP> 20.93688 -995.03924 255.94977 2.72976 2.26638 DYNA INTERN> 75.16319 114.03854 0.00000 35.05898 26.88902 DYNA EXTERN> -161.32823 -1189.21637 0.00000 -147.43462 0.00000 DYNA PRESS> 0.00000 -1.51092 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 -996.72191 242.72604 -1239.44795 293.97184 DYNA PROP> 22.79156 -995.08117 250.73377 1.64074 426.91812 DYNA INTERN> 93.92114 102.67190 0.00000 37.48927 28.82822 DYNA EXTERN> -177.06004 -1176.58791 0.00000 -148.71053 0.00000 DYNA PRESS> 0.00000 -284.61208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72191 242.72604 -1239.44795 293.97184 DYNA PROP> 22.79156 -994.56301 250.73377 2.15890 426.91812 DYNA INTERN> 93.92114 102.67190 0.00000 37.48927 28.82822 DYNA EXTERN> -177.06004 -1176.58791 0.00000 -148.71053 0.00000 DYNA PRESS> 0.00000 -284.61208 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 -998.07705 254.67505 -1252.75210 308.44360 DYNA PROP> 20.67117 -994.99034 261.55727 3.08671 187.26618 DYNA INTERN> 76.98824 96.85646 0.00000 34.88876 39.18377 DYNA EXTERN> -172.97307 -1174.66631 0.00000 -153.02995 0.00000 DYNA PRESS> 0.00000 -124.84412 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 -997.24232 241.15727 -1238.39959 292.07186 DYNA PROP> 21.21134 -995.14033 248.90028 2.10199 799.41566 DYNA INTERN> 84.79945 117.21582 0.00000 31.91236 31.00789 DYNA EXTERN> -174.06387 -1175.98897 0.00000 -153.28226 0.00000 DYNA PRESS> 0.00000 -532.94377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24232 241.15727 -1238.39959 292.07186 DYNA PROP> 21.21134 -995.39566 248.90028 1.84666 799.41566 DYNA INTERN> 84.79945 117.21582 0.00000 31.91236 31.00789 DYNA EXTERN> -174.06387 -1175.98897 0.00000 -153.28226 0.00000 DYNA PRESS> 0.00000 -532.94377 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 -997.05012 236.00871 -1233.05883 285.83631 DYNA PROP> 21.96752 -995.02519 243.63627 2.02493 706.27216 DYNA INTERN> 88.95176 112.41146 0.00000 39.78515 36.63633 DYNA EXTERN> -182.13115 -1177.98920 0.00000 -150.72318 0.00000 DYNA PRESS> 0.00000 -470.84811 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 -997.69664 252.79699 -1250.49363 306.16903 DYNA PROP> 20.67578 -995.02464 259.78483 2.67200 470.11495 DYNA INTERN> 79.38700 108.36902 0.00000 38.41828 30.54257 DYNA EXTERN> -170.96561 -1185.84268 0.00000 -150.40222 0.00000 DYNA PRESS> 0.00000 -313.40997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69664 252.79699 -1250.49363 306.16903 DYNA PROP> 20.67578 -997.92434 259.78483 -0.22770 470.11495 DYNA INTERN> 79.38700 108.36902 0.00000 38.41828 30.54257 DYNA EXTERN> -170.96561 -1185.84268 0.00000 -150.40222 0.00000 DYNA PRESS> 0.00000 -313.40997 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 -997.31313 238.98594 -1236.29907 289.44211 DYNA PROP> 21.34311 -994.97720 246.60568 2.33593 309.80939 DYNA INTERN> 79.47423 125.72039 0.00000 34.58573 34.10462 DYNA EXTERN> -183.59996 -1176.88674 0.00000 -149.69734 0.00000 DYNA PRESS> 0.00000 -206.53959 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 -997.20549 258.36952 -1255.57501 312.91806 DYNA PROP> 21.17331 -995.00342 265.95531 2.20207 -64.41670 DYNA INTERN> 73.55931 108.94293 0.00000 36.95868 34.01867 DYNA EXTERN> -177.37069 -1184.34521 0.00000 -147.33869 0.00000 DYNA PRESS> 0.00000 42.94447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.44120 245.02450 -1242.46570 296.75556 AVER PROP> 21.48915 -995.01808 252.29585 2.42313 257.84115 AVER INTERN> 81.36625 109.73390 0.00000 37.44362 36.32425 AVER EXTERN> -177.29919 -1179.87236 0.00000 -150.16217 0.00000 AVER PRESS> 0.00000 -171.89410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1014.00000 0.38463 8.69507 8.92479 10.53082 FLUC PROP> 0.64413 0.06787 8.47411 0.41513 248.14031 FLUC INTERN> 6.03338 6.52494 0.00000 4.12697 4.33177 FLUC EXTERN> 6.67339 7.50963 0.00000 1.96515 0.00000 FLUC PRESS> 0.00000 165.42687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.07137871E-05 7.07137871E-05 E AT STEP 0 : -995.05347 -995.05347 CORR. COEFFICIENT : 0.30077220 0.30077220 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.20549 258.36952 -1255.57501 312.91806 DYNA PROP> 21.17331 -995.76264 265.95531 1.44285 -64.41670 DYNA INTERN> 73.55931 108.94293 0.00000 36.95868 34.01867 DYNA EXTERN> -177.37069 -1184.34521 0.00000 -147.33869 0.00000 DYNA PRESS> 0.00000 42.94447 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 -997.27718 241.99656 -1239.27375 293.08835 DYNA PROP> 21.80172 -994.98288 249.24394 2.29431 115.84389 DYNA INTERN> 85.29411 125.04902 0.00000 39.51697 25.60016 DYNA EXTERN> -185.92327 -1181.12696 0.00000 -147.68378 0.00000 DYNA PRESS> 0.00000 -77.22926 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 -997.31319 254.30253 -1251.61573 307.99243 DYNA PROP> 21.53406 -994.96486 261.58566 2.34833 13.09100 DYNA INTERN> 80.41436 106.85837 0.00000 33.71377 29.17994 DYNA EXTERN> -170.83124 -1184.94514 0.00000 -146.00580 0.00000 DYNA PRESS> 0.00000 -8.72733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31319 254.30253 -1251.61573 307.99243 DYNA PROP> 21.53406 -995.71135 261.58566 1.60184 13.09100 DYNA INTERN> 80.41436 106.85837 0.00000 33.71377 29.17994 DYNA EXTERN> -170.83124 -1184.94514 0.00000 -146.00580 0.00000 DYNA PRESS> 0.00000 -8.72733 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 -996.86912 231.65621 -1228.52533 280.56488 DYNA PROP> 22.54091 -995.12374 239.36853 1.74538 -277.54751 DYNA INTERN> 78.61018 110.54450 0.00000 51.92754 43.13041 DYNA EXTERN> -174.32079 -1187.89287 0.00000 -150.52430 0.00000 DYNA PRESS> 0.00000 185.03168 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 -997.31519 238.11105 -1235.42624 288.38250 DYNA PROP> 21.23575 -994.96481 245.12162 2.35039 419.23847 DYNA INTERN> 84.62501 111.29886 0.00000 45.72808 36.62567 DYNA EXTERN> -186.96488 -1178.82801 0.00000 -147.91097 0.00000 DYNA PRESS> 0.00000 -279.49231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31519 238.11105 -1235.42624 288.38250 DYNA PROP> 21.23575 -996.55782 245.12162 0.75737 419.23847 DYNA INTERN> 84.62501 111.29886 0.00000 45.72808 36.62567 DYNA EXTERN> -186.96488 -1178.82801 0.00000 -147.91097 0.00000 DYNA PRESS> 0.00000 -279.49231 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 -997.11721 240.13253 -1237.24975 290.83078 DYNA PROP> 22.06367 -995.00999 247.55983 2.10723 32.62347 DYNA INTERN> 75.04494 104.51780 0.00000 39.61176 43.84429 DYNA EXTERN> -179.58307 -1169.67242 0.00000 -151.01304 0.00000 DYNA PRESS> 0.00000 -21.74898 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 -997.89289 250.13698 -1248.02986 302.94742 DYNA PROP> 20.62187 -995.14135 256.91897 2.75154 937.53970 DYNA INTERN> 70.26634 123.37179 0.00000 41.62269 38.96463 DYNA EXTERN> -185.39117 -1186.00907 0.00000 -150.85507 0.00000 DYNA PRESS> 0.00000 -625.02647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89289 250.13698 -1248.02986 302.94742 DYNA PROP> 20.62187 -996.40300 256.91897 1.48989 937.53970 DYNA INTERN> 70.26634 123.37179 0.00000 41.62269 38.96463 DYNA EXTERN> -185.39117 -1186.00907 0.00000 -150.85507 0.00000 DYNA PRESS> 0.00000 -625.02647 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 -998.15714 256.80767 -1254.96481 311.02647 DYNA PROP> 20.47339 -994.98964 263.24795 3.16751 751.75290 DYNA INTERN> 77.84498 119.21710 0.00000 36.54719 32.56297 DYNA EXTERN> -186.85802 -1185.32333 0.00000 -148.95571 0.00000 DYNA PRESS> 0.00000 -501.16860 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 -997.51104 238.28825 -1235.79929 288.59712 DYNA PROP> 21.86228 -995.12273 245.50273 2.38830 447.32015 DYNA INTERN> 88.20120 116.51253 0.00000 47.43543 35.91382 DYNA EXTERN> -181.60324 -1191.86297 0.00000 -150.39606 0.00000 DYNA PRESS> 0.00000 -298.21343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51104 238.28825 -1235.79929 288.59712 DYNA PROP> 21.86228 -995.62142 245.50273 1.88962 447.32015 DYNA INTERN> 88.20120 116.51253 0.00000 47.43543 35.91382 DYNA EXTERN> -181.60324 -1191.86297 0.00000 -150.39606 0.00000 DYNA PRESS> 0.00000 -298.21343 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 -997.86070 235.34611 -1233.20681 285.03381 DYNA PROP> 21.14717 -995.04454 242.20966 2.81616 -33.56172 DYNA INTERN> 80.59245 110.71409 0.00000 43.08114 39.83849 DYNA EXTERN> -178.48493 -1179.14646 0.00000 -149.80160 0.00000 DYNA PRESS> 0.00000 22.37448 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 -997.65014 246.46507 -1244.11521 298.50028 DYNA PROP> 22.17352 -995.14160 253.83509 2.50854 344.70971 DYNA INTERN> 79.80572 111.39899 0.00000 43.59744 32.42248 DYNA EXTERN> -180.07528 -1180.54626 0.00000 -150.71829 0.00000 DYNA PRESS> 0.00000 -229.80647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.43594 245.05265 -1242.48858 296.78965 AVER PROP> 21.39191 -995.04175 252.23443 2.39419 253.51930 AVER INTERN> 80.41337 112.87737 0.00000 39.84236 35.88672 AVER EXTERN> -179.03679 -1183.36276 0.00000 -149.10885 0.00000 AVER PRESS> 0.00000 -169.01287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1016.00000 0.43392 9.35544 9.61513 11.33062 FLUC PROP> 0.71707 0.09116 9.11304 0.46645 268.88685 FLUC INTERN> 6.36382 7.63551 0.00000 4.32894 4.36755 FLUC EXTERN> 7.16385 7.17167 0.00000 1.66913 0.00000 FLUC PRESS> 0.00000 179.25790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.89458544E-04 -1.89458544E-04 E AT STEP 0 : -994.94692 -994.94692 CORR. COEFFICIENT : -0.59995768 -0.59995768 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65014 246.46507 -1244.11521 298.50028 DYNA PROP> 22.17352 -996.14570 253.83509 1.50444 344.70971 DYNA INTERN> 79.80572 111.39899 0.00000 43.59744 32.42248 DYNA EXTERN> -180.07528 -1180.54626 0.00000 -150.71829 0.00000 DYNA PRESS> 0.00000 -229.80647 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 -996.94503 246.70484 -1243.64987 298.79066 DYNA PROP> 22.54594 -995.06275 254.52612 1.88228 8.43406 DYNA INTERN> 87.04262 102.01572 0.00000 41.47608 34.87529 DYNA EXTERN> -179.26493 -1181.77761 0.00000 -148.01705 0.00000 DYNA PRESS> 0.00000 -5.62270 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 -997.57853 238.79745 -1236.37598 289.21382 DYNA PROP> 21.65115 -995.06604 245.88292 2.51249 -76.19713 DYNA INTERN> 71.40518 121.98882 0.00000 43.01470 44.08692 DYNA EXTERN> -175.35748 -1191.05627 0.00000 -150.45784 0.00000 DYNA PRESS> 0.00000 50.79809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.57853 238.79745 -1236.37598 289.21382 DYNA PROP> 21.65115 -994.16795 245.88292 3.41058 -76.19713 DYNA INTERN> 71.40518 121.98882 0.00000 43.01470 44.08692 DYNA EXTERN> -175.35748 -1191.05627 0.00000 -150.45784 0.00000 DYNA PRESS> 0.00000 50.79809 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 -997.21534 238.60588 -1235.82121 288.98180 DYNA PROP> 21.52651 -995.10900 246.02247 2.10634 -298.00768 DYNA INTERN> 77.18893 118.44148 0.00000 43.96744 33.10671 DYNA EXTERN> -171.82589 -1189.10465 0.00000 -147.59524 0.00000 DYNA PRESS> 0.00000 198.67179 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 -997.10982 248.04334 -1245.15316 300.41176 DYNA PROP> 22.20039 -995.14384 255.69706 1.96598 161.12521 DYNA INTERN> 88.31191 108.51713 0.00000 31.47998 35.49120 DYNA EXTERN> -178.88754 -1179.84113 0.00000 -150.22470 0.00000 DYNA PRESS> 0.00000 -107.41681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10982 248.04334 -1245.15316 300.41176 DYNA PROP> 22.20039 -992.96795 255.69706 4.14187 161.12521 DYNA INTERN> 88.31191 108.51713 0.00000 31.47998 35.49120 DYNA EXTERN> -178.88754 -1179.84113 0.00000 -150.22470 0.00000 DYNA PRESS> 0.00000 -107.41681 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 -997.19176 250.17397 -1247.36573 302.99222 DYNA PROP> 21.99967 -995.09702 257.79014 2.09474 132.56639 DYNA INTERN> 82.92487 111.49363 0.00000 39.26112 35.65116 DYNA EXTERN> -177.33110 -1190.45396 0.00000 -148.91145 0.00000 DYNA PRESS> 0.00000 -88.37759 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 -998.26446 260.88586 -1259.15032 315.96567 DYNA PROP> 20.73415 -995.11358 267.52694 3.15089 270.99814 DYNA INTERN> 85.13689 96.49072 0.00000 38.54516 29.98904 DYNA EXTERN> -182.15953 -1179.73931 0.00000 -147.41328 0.00000 DYNA PRESS> 0.00000 -180.66543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99196 OLD TEMPERATURE - 315.9657 NEW TEMPERATURE - 310.9048 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667914E-02 -1.36533821E-02 -1.4657818 VELOCITY : -3.56316526E-14 -5.22452621E-15 1.29950780E-02 ANGULAR MOMENTUM : -514.56219 170.13708 1.74566740E-09 KINETIC ENERGY : 0.29697548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.76822 255.38210 -1259.15032 309.29992 DYNA PROP> 20.73415 -1001.55536 262.02188 2.21286 270.49431 DYNA INTERN> 85.13689 96.49072 0.00000 38.54516 29.98904 DYNA EXTERN> -182.15953 -1179.73931 0.00000 -147.41328 0.00000 DYNA PRESS> 0.00000 -180.32954 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 -1003.36310 242.52277 -1245.88587 293.72566 DYNA PROP> 21.44548 -1000.68587 249.73293 2.67723 699.11281 DYNA INTERN> 83.07674 114.95569 0.00000 38.81603 29.49743 DYNA EXTERN> -192.22859 -1173.33053 0.00000 -146.67264 0.00000 DYNA PRESS> 0.00000 -466.07521 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 -1002.77201 230.55021 -1233.32222 279.22538 DYNA PROP> 22.40034 -1000.68942 238.03263 2.08258 160.08087 DYNA INTERN> 91.21123 101.68427 0.00000 38.49180 38.04129 DYNA EXTERN> -160.47393 -1200.43856 0.00000 -141.83833 0.00000 DYNA PRESS> 0.00000 -106.72058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.77201 230.55021 -1233.32222 279.22538 DYNA PROP> 22.40034 -1000.74035 238.03263 2.03166 160.08087 DYNA INTERN> 91.21123 101.68427 0.00000 38.49180 38.04129 DYNA EXTERN> -160.47393 -1200.43856 0.00000 -141.83833 0.00000 DYNA PRESS> 0.00000 -106.72058 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 -1002.42396 240.03932 -1242.46328 290.71788 DYNA PROP> 22.36783 -1000.84397 247.88541 1.57999 223.13360 DYNA INTERN> 85.22789 115.12443 0.00000 41.39285 35.22482 DYNA EXTERN> -187.62637 -1184.84081 0.00000 -146.96609 0.00000 DYNA PRESS> 0.00000 -148.75574 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 -1003.34945 237.75768 -1241.10714 287.95453 DYNA PROP> 21.21391 -1000.69743 244.68514 2.65203 617.33559 DYNA INTERN> 74.57456 118.57318 0.00000 42.89866 33.12583 DYNA EXTERN> -179.62084 -1184.08617 0.00000 -146.57235 0.00000 DYNA PRESS> 0.00000 -411.55706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1018.00000 -999.76900 246.72280 -1246.49180 298.81242 AVER PROP> 21.50670 -997.35189 253.97384 2.41711 251.27272 AVER INTERN> 81.04114 112.76990 0.00000 39.18957 34.12160 AVER EXTERN> -179.75100 -1185.88759 0.00000 -147.97541 0.00000 AVER PRESS> 0.00000 -167.51515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1018.00000 2.78463 8.88972 8.96276 10.76658 FLUC PROP> 0.65670 2.75785 8.62134 0.46496 278.23912 FLUC INTERN> 6.20025 7.32024 0.00000 4.34007 3.98931 FLUC EXTERN> 7.66960 6.22544 0.00000 2.65250 0.00000 FLUC PRESS> 0.00000 185.49275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.13539431E-03 -8.13539431E-03 E AT STEP 0 : -993.28012 -993.28012 CORR. COEFFICIENT : -0.85156419 -0.85156419 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.34945 237.75768 -1241.10714 287.95453 DYNA PROP> 21.21391 -1002.33758 244.68514 1.01187 617.33559 DYNA INTERN> 74.57456 118.57318 0.00000 42.89866 33.12583 DYNA EXTERN> -179.62084 -1184.08617 0.00000 -146.57235 0.00000 DYNA PRESS> 0.00000 -411.55706 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 -1003.07102 240.33822 -1243.40924 291.07989 DYNA PROP> 20.93828 -1000.65210 247.20489 2.41892 414.79739 DYNA INTERN> 73.40752 120.23166 0.00000 40.15712 43.31917 DYNA EXTERN> -175.00796 -1196.50012 0.00000 -149.01663 0.00000 DYNA PRESS> 0.00000 -276.53159 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 -1003.69009 259.80452 -1263.49462 314.65603 DYNA PROP> 20.07502 -1000.63565 266.25705 3.05444 395.50072 DYNA INTERN> 69.69691 113.78566 0.00000 31.29671 39.53897 DYNA EXTERN> -168.91870 -1199.05607 0.00000 -149.83810 0.00000 DYNA PRESS> 0.00000 -263.66715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.69009 259.80452 -1263.49462 314.65603 DYNA PROP> 20.07502 -1001.83171 266.25705 1.85839 395.50072 DYNA INTERN> 69.69691 113.78566 0.00000 31.29671 39.53897 DYNA EXTERN> -168.91870 -1199.05607 0.00000 -149.83810 0.00000 DYNA PRESS> 0.00000 -263.66715 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 -1003.25301 251.33006 -1254.58306 304.39239 DYNA PROP> 20.69712 -1000.72038 258.10709 2.53263 20.05691 DYNA INTERN> 71.29630 112.63806 0.00000 33.07227 35.05799 DYNA EXTERN> -182.64442 -1171.06749 0.00000 -152.93579 0.00000 DYNA PRESS> 0.00000 -13.37127 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 -1002.93246 242.32823 -1245.26069 293.49005 DYNA PROP> 21.66623 -1000.61378 249.34864 2.31868 202.98945 DYNA INTERN> 79.29394 119.58018 0.00000 30.91655 36.93041 DYNA EXTERN> -182.44137 -1179.45379 0.00000 -150.08661 0.00000 DYNA PRESS> 0.00000 -135.32630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.93246 242.32823 -1245.26069 293.49005 DYNA PROP> 21.66623 -999.33713 249.34864 3.59533 202.98945 DYNA INTERN> 79.29394 119.58018 0.00000 30.91655 36.93041 DYNA EXTERN> -182.44137 -1179.45379 0.00000 -150.08661 0.00000 DYNA PRESS> 0.00000 -135.32630 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 -1003.23568 246.58776 -1249.82345 298.64887 DYNA PROP> 21.21622 -1000.54293 253.41579 2.69275 450.85839 DYNA INTERN> 84.91203 97.68613 0.00000 48.26087 34.92205 DYNA EXTERN> -183.65478 -1182.89173 0.00000 -149.05802 0.00000 DYNA PRESS> 0.00000 -300.57226 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 -1003.07869 239.30710 -1242.38579 289.83107 DYNA PROP> 21.68350 -1000.58191 246.49104 2.49678 290.56755 DYNA INTERN> 81.22397 111.34236 0.00000 43.65526 39.01768 DYNA EXTERN> -181.27697 -1185.34594 0.00000 -151.00214 0.00000 DYNA PRESS> 0.00000 -193.71170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.07869 239.30710 -1242.38579 289.83107 DYNA PROP> 21.68350 -999.25126 246.49104 3.82743 290.56755 DYNA INTERN> 81.22397 111.34236 0.00000 43.65526 39.01768 DYNA EXTERN> -181.27697 -1185.34594 0.00000 -151.00214 0.00000 DYNA PRESS> 0.00000 -193.71170 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 -1002.67373 239.36495 -1242.03868 289.90114 DYNA PROP> 22.65550 -1000.77026 247.16984 1.90347 551.24881 DYNA INTERN> 91.05244 113.41287 0.00000 38.94724 29.37342 DYNA EXTERN> -176.70927 -1186.05884 0.00000 -152.05653 0.00000 DYNA PRESS> 0.00000 -367.49921 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 -1002.65928 235.02120 -1237.68048 284.64031 DYNA PROP> 22.53143 -1000.76899 242.77564 1.89028 406.25991 DYNA INTERN> 84.93440 125.27412 0.00000 34.58292 41.06663 DYNA EXTERN> -183.89914 -1187.32740 0.00000 -152.31200 0.00000 DYNA PRESS> 0.00000 -270.83994 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> 509800 1019.60000 -1002.65928 235.02120 -1237.68048 284.64031 DYNA PROP> 22.53143 -1000.30124 242.77564 2.35803 406.25991 DYNA INTERN> 84.93440 125.27412 0.00000 34.58292 41.06663 DYNA EXTERN> -183.89914 -1187.32740 0.00000 -152.31200 0.00000 DYNA PRESS> 0.00000 -270.83994 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 -1002.44049 228.04586 -1230.48635 276.19229 DYNA PROP> 22.08048 -1000.79948 235.80555 1.64101 612.33562 DYNA INTERN> 95.31947 123.92736 0.00000 41.50036 25.13864 DYNA EXTERN> -178.26312 -1186.75178 0.00000 -151.35727 0.00000 DYNA PRESS> 0.00000 -408.22375 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 -1002.74824 237.78574 -1240.53398 287.98851 DYNA PROP> 21.71030 -1000.60407 245.25053 2.14418 69.19823 DYNA INTERN> 90.11970 110.77967 0.00000 31.34018 39.81172 DYNA EXTERN> -179.39787 -1183.88005 0.00000 -149.30732 0.00000 DYNA PRESS> 0.00000 -46.13215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.04720 244.25524 -1247.30244 295.82390 AVER PROP> 21.40629 -1000.66827 251.39032 2.37893 257.46791 AVER INTERN> 80.83159 111.13514 0.00000 39.53259 35.18999 AVER EXTERN> -178.95218 -1184.69625 0.00000 -150.34331 0.00000 AVER PRESS> 0.00000 -171.64528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1020.00000 0.42893 9.18533 9.45924 11.12459 FLUC PROP> 0.71077 0.07588 8.91607 0.46399 282.22024 FLUC INTERN> 6.89070 7.14399 0.00000 4.19597 3.89235 FLUC EXTERN> 7.59426 7.19552 0.00000 1.73680 0.00000 FLUC PRESS> 0.00000 188.14682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.51785676E-05 -1.51785676E-05 E AT STEP 0 : -1000.6607 -1000.6607 CORR. COEFFICIENT : -5.77451131E-02 -5.77451131E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74824 237.78574 -1240.53398 287.98851 DYNA PROP> 21.71030 -998.71081 245.25053 4.03743 69.19823 DYNA INTERN> 90.11970 110.77967 0.00000 31.34018 39.81172 DYNA EXTERN> -179.39787 -1183.88005 0.00000 -149.30732 0.00000 DYNA PRESS> 0.00000 -46.13215 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 -1003.01965 246.22666 -1249.24632 298.21154 DYNA PROP> 21.77505 -1000.56718 253.41008 2.45247 371.21067 DYNA INTERN> 86.06113 109.29050 0.00000 30.73998 38.14798 DYNA EXTERN> -173.59698 -1190.36582 0.00000 -149.52310 0.00000 DYNA PRESS> 0.00000 -247.47378 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 -1003.21718 242.25165 -1245.46882 293.39729 DYNA PROP> 21.10155 -1000.61063 249.19623 2.60654 592.72173 DYNA INTERN> 74.46587 113.55878 0.00000 36.78657 32.37856 DYNA EXTERN> -184.68123 -1162.70728 0.00000 -155.27009 0.00000 DYNA PRESS> 0.00000 -395.14782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.21718 242.25165 -1245.46882 293.39729 DYNA PROP> 21.10155 -1000.90651 249.19623 2.31067 592.72173 DYNA INTERN> 74.46587 113.55878 0.00000 36.78657 32.37856 DYNA EXTERN> -184.68123 -1162.70728 0.00000 -155.27009 0.00000 DYNA PRESS> 0.00000 -395.14782 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 -1003.37724 236.86517 -1240.24241 286.87358 DYNA PROP> 21.10866 -1000.65009 243.70662 2.72716 184.77071 DYNA INTERN> 79.40513 108.85589 0.00000 43.82624 34.80417 DYNA EXTERN> -175.22175 -1175.79466 0.00000 -156.11743 0.00000 DYNA PRESS> 0.00000 -123.18047 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 -1001.89173 236.67296 -1238.56468 286.64079 DYNA PROP> 22.61715 -1000.74233 244.83289 1.14940 649.48343 DYNA INTERN> 78.93597 128.08426 0.00000 33.70446 32.25793 DYNA EXTERN> -175.18623 -1180.86628 0.00000 -155.49479 0.00000 DYNA PRESS> 0.00000 -432.98895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.89173 236.67296 -1238.56468 286.64079 DYNA PROP> 22.61715 -1000.90574 244.83289 0.98598 649.48343 DYNA INTERN> 78.93597 128.08426 0.00000 33.70446 32.25793 DYNA EXTERN> -175.18623 -1180.86628 0.00000 -155.49479 0.00000 DYNA PRESS> 0.00000 -432.98895 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 -1002.95906 245.92661 -1248.88567 297.84814 DYNA PROP> 21.63426 -1000.55504 253.18141 2.40402 179.13373 DYNA INTERN> 77.83538 117.43508 0.00000 43.69536 40.92669 DYNA EXTERN> -183.73706 -1195.43101 0.00000 -149.61011 0.00000 DYNA PRESS> 0.00000 -119.42249 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 -1003.65053 243.69924 -1247.34977 295.15051 DYNA PROP> 20.73061 -1000.61242 250.60067 3.03811 -12.16796 DYNA INTERN> 72.15553 112.28940 0.00000 40.78581 34.62712 DYNA EXTERN> -174.62816 -1181.32643 0.00000 -151.25304 0.00000 DYNA PRESS> 0.00000 8.11198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.65053 243.69924 -1247.34977 295.15051 DYNA PROP> 20.73061 -998.48456 250.60067 5.16597 -12.16796 DYNA INTERN> 72.15553 112.28940 0.00000 40.78581 34.62712 DYNA EXTERN> -174.62816 -1181.32643 0.00000 -151.25304 0.00000 DYNA PRESS> 0.00000 8.11198 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 -1003.29412 247.33620 -1250.63032 299.55532 DYNA PROP> 22.02848 -1000.77324 254.69355 2.52088 447.88675 DYNA INTERN> 86.61734 102.79269 0.00000 36.05626 36.44346 DYNA EXTERN> -184.61787 -1173.69843 0.00000 -154.22377 0.00000 DYNA PRESS> 0.00000 -298.59116 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 -1003.73503 244.90885 -1248.64388 296.61550 DYNA PROP> 21.23700 -1000.67998 251.85599 3.05505 -39.16624 DYNA INTERN> 79.80122 111.19777 0.00000 35.73899 35.29622 DYNA EXTERN> -170.12255 -1188.95898 0.00000 -151.59655 0.00000 DYNA PRESS> 0.00000 26.11083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.73503 244.90885 -1248.64388 296.61550 DYNA PROP> 21.23700 -1001.73019 251.85599 2.00484 -39.16624 DYNA INTERN> 79.80122 111.19777 0.00000 35.73899 35.29622 DYNA EXTERN> -170.12255 -1188.95898 0.00000 -151.59655 0.00000 DYNA PRESS> 0.00000 26.11083 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 -1003.79691 260.56406 -1264.36097 315.57593 DYNA PROP> 20.65959 -1000.52468 267.49059 3.27223 -29.81532 DYNA INTERN> 71.20969 119.75421 0.00000 40.80157 27.80125 DYNA EXTERN> -179.58355 -1194.06370 0.00000 -150.28044 0.00000 DYNA PRESS> 0.00000 19.87688 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 -1003.38118 242.43100 -1245.81218 293.61451 DYNA PROP> 21.06501 -1000.53218 249.70143 2.84900 -133.19234 DYNA INTERN> 78.01131 106.48712 0.00000 44.39784 42.89925 DYNA EXTERN> -174.63682 -1196.81734 0.00000 -146.15354 0.00000 DYNA PRESS> 0.00000 88.79489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.08025 244.06302 -1247.14327 295.59109 AVER PROP> 21.64382 -1000.65360 251.34412 2.42665 250.58513 AVER INTERN> 81.72936 111.45338 0.00000 38.72361 34.82156 AVER EXTERN> -178.26516 -1183.34264 0.00000 -152.26337 0.00000 AVER PRESS> 0.00000 -167.05675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1022.00000 0.45203 8.45498 8.73533 10.24005 FLUC PROP> 0.71388 0.09263 8.20680 0.48435 315.36471 FLUC INTERN> 6.43534 7.17312 0.00000 4.76088 3.94591 FLUC EXTERN> 7.08819 9.52222 0.00000 2.97555 0.00000 FLUC PRESS> 0.00000 210.24314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.64210747E-05 -8.64210747E-05 E AT STEP 0 : -1000.6103 -1000.6103 CORR. COEFFICIENT : -0.26932707 -0.26932707 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.38118 242.43100 -1245.81218 293.61451 DYNA PROP> 21.06501 -1001.38785 249.70143 1.99333 -133.19234 DYNA INTERN> 78.01131 106.48712 0.00000 44.39784 42.89925 DYNA EXTERN> -174.63682 -1196.81734 0.00000 -146.15354 0.00000 DYNA PRESS> 0.00000 88.79489 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 -1003.21532 241.49139 -1244.70670 292.47652 DYNA PROP> 21.73808 -1000.54056 248.70883 2.67476 37.93994 DYNA INTERN> 75.57072 115.61587 0.00000 44.82156 35.35367 DYNA EXTERN> -184.57161 -1182.73996 0.00000 -148.75695 0.00000 DYNA PRESS> 0.00000 -25.29329 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 -1002.67215 237.67896 -1240.35112 287.85919 DYNA PROP> 22.31349 -1000.51527 245.33609 2.15688 -170.04542 DYNA INTERN> 76.26386 118.66892 0.00000 43.09907 34.67273 DYNA EXTERN> -182.81914 -1181.72549 0.00000 -148.51107 0.00000 DYNA PRESS> 0.00000 113.36362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.67215 237.67896 -1240.35112 287.85919 DYNA PROP> 22.31349 -1004.45646 245.33609 -1.78431 -170.04542 DYNA INTERN> 76.26386 118.66892 0.00000 43.09907 34.67273 DYNA EXTERN> -182.81914 -1181.72549 0.00000 -148.51107 0.00000 DYNA PRESS> 0.00000 113.36362 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 -1002.78641 236.00688 -1238.79329 285.83409 DYNA PROP> 21.66319 -1000.49864 243.38247 2.28777 103.07173 DYNA INTERN> 74.89548 118.42475 0.00000 44.25129 33.82960 DYNA EXTERN> -183.67995 -1177.06449 0.00000 -149.44997 0.00000 DYNA PRESS> 0.00000 -68.71449 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 -1002.62632 237.64687 -1240.27320 287.82033 DYNA PROP> 22.17985 -1000.51834 245.17092 2.10799 157.86004 DYNA INTERN> 88.72686 109.05679 0.00000 42.93513 30.16414 DYNA EXTERN> -178.32804 -1183.72816 0.00000 -149.09993 0.00000 DYNA PRESS> 0.00000 -105.24003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.62632 237.64687 -1240.27320 287.82033 DYNA PROP> 22.17985 -998.74248 245.17092 3.88384 157.86004 DYNA INTERN> 88.72686 109.05679 0.00000 42.93513 30.16414 DYNA EXTERN> -178.32804 -1183.72816 0.00000 -149.09993 0.00000 DYNA PRESS> 0.00000 -105.24003 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 -1002.92341 240.13257 -1243.05598 290.83083 DYNA PROP> 21.38330 -1000.49984 247.35572 2.42357 -78.13139 DYNA INTERN> 73.62387 124.67930 0.00000 39.84575 35.55623 DYNA EXTERN> -179.56675 -1190.45815 0.00000 -146.73623 0.00000 DYNA PRESS> 0.00000 52.08759 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 -1003.45046 258.63605 -1262.08651 313.24087 DYNA PROP> 20.70403 -1000.42621 265.26150 3.02425 192.67889 DYNA INTERN> 77.78235 106.31511 0.00000 36.83772 36.73580 DYNA EXTERN> -187.79851 -1183.81447 0.00000 -148.14451 0.00000 DYNA PRESS> 0.00000 -128.45259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.45046 258.63605 -1262.08651 313.24087 DYNA PROP> 20.70403 -998.95203 265.26150 4.49844 192.67889 DYNA INTERN> 77.78235 106.31511 0.00000 36.83772 36.73580 DYNA EXTERN> -187.79851 -1183.81447 0.00000 -148.14451 0.00000 DYNA PRESS> 0.00000 -128.45259 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 -1003.25622 248.11236 -1251.36859 300.49536 DYNA PROP> 20.69845 -1000.56889 254.78719 2.68733 498.43181 DYNA INTERN> 84.88028 101.28982 0.00000 46.34119 38.09860 DYNA EXTERN> -187.41062 -1184.32590 0.00000 -150.24196 0.00000 DYNA PRESS> 0.00000 -332.28788 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 -1002.34393 235.91562 -1238.25955 285.72357 DYNA PROP> 21.56921 -1000.64003 243.39422 1.70390 126.60720 DYNA INTERN> 85.55996 119.01448 0.00000 44.45390 37.48565 DYNA EXTERN> -188.19616 -1186.35455 0.00000 -150.22284 0.00000 DYNA PRESS> 0.00000 -84.40480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.34393 235.91562 -1238.25955 285.72357 DYNA PROP> 21.56921 -997.61527 243.39422 4.72866 126.60720 DYNA INTERN> 85.55996 119.01448 0.00000 44.45390 37.48565 DYNA EXTERN> -188.19616 -1186.35455 0.00000 -150.22284 0.00000 DYNA PRESS> 0.00000 -84.40480 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 -1002.82555 247.57997 -1250.40552 299.85056 DYNA PROP> 21.17812 -1000.55038 254.58575 2.27517 118.17604 DYNA INTERN> 80.49424 108.15574 0.00000 41.14970 37.84758 DYNA EXTERN> -186.56445 -1183.45793 0.00000 -148.03040 0.00000 DYNA PRESS> 0.00000 -78.78402 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 -1003.04061 241.84958 -1244.89019 292.91034 DYNA PROP> 21.03616 -1000.46823 248.70904 2.57237 175.31059 DYNA INTERN> 75.81330 115.85434 0.00000 49.93682 37.18186 DYNA EXTERN> -186.35381 -1192.20821 0.00000 -145.11449 0.00000 DYNA PRESS> 0.00000 -116.87372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.92518 243.12761 -1246.05279 294.45820 AVER PROP> 21.40784 -1000.52843 250.31806 2.39675 252.38393 AVER INTERN> 79.71387 112.27732 0.00000 42.05824 35.42143 AVER EXTERN> -181.52192 -1185.25255 0.00000 -148.74918 0.00000 AVER PRESS> 0.00000 -168.25596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1024.00000 0.40794 9.13685 9.39413 11.06588 FLUC PROP> 0.70060 0.07240 8.92758 0.44536 277.68583 FLUC INTERN> 6.12872 6.89677 0.00000 3.87322 4.53652 FLUC EXTERN> 7.10734 6.01056 0.00000 1.60002 0.00000 FLUC PRESS> 0.00000 185.12389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.88531507E-05 -8.88531507E-05 E AT STEP 0 : -1000.4840 -1000.4840 CORR. COEFFICIENT : -0.35428658 -0.35428658 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.04061 241.84958 -1244.89019 292.91034 DYNA PROP> 21.03616 -1001.46416 248.70904 1.57645 175.31059 DYNA INTERN> 75.81330 115.85434 0.00000 49.93682 37.18186 DYNA EXTERN> -186.35381 -1192.20821 0.00000 -145.11449 0.00000 DYNA PRESS> 0.00000 -116.87372 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 -1003.40646 251.63701 -1255.04347 304.76415 DYNA PROP> 20.63982 -1000.45537 258.19401 2.95109 422.13213 DYNA INTERN> 70.83763 108.37395 0.00000 48.60984 37.18426 DYNA EXTERN> -183.50107 -1194.28131 0.00000 -142.26677 0.00000 DYNA PRESS> 0.00000 -281.42142 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 -1002.57651 234.79433 -1237.37085 284.36554 DYNA PROP> 21.74912 -1000.57359 242.11028 2.00292 454.82303 DYNA INTERN> 83.37813 111.70576 0.00000 35.32320 42.77759 DYNA EXTERN> -180.64541 -1184.25459 0.00000 -145.65552 0.00000 DYNA PRESS> 0.00000 -303.21536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.57651 234.79433 -1237.37085 284.36554 DYNA PROP> 21.74912 -999.04786 242.11028 3.52866 454.82303 DYNA INTERN> 83.37813 111.70576 0.00000 35.32320 42.77759 DYNA EXTERN> -180.64541 -1184.25459 0.00000 -145.65552 0.00000 DYNA PRESS> 0.00000 -303.21536 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 -1003.08656 248.96873 -1252.05529 301.53252 DYNA PROP> 21.08828 -1000.50212 255.59833 2.58444 309.81009 DYNA INTERN> 85.02681 101.05266 0.00000 39.02906 36.12247 DYNA EXTERN> -179.16435 -1189.80216 0.00000 -144.31978 0.00000 DYNA PRESS> 0.00000 -206.54006 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 -1002.71443 236.95747 -1239.67190 286.98537 DYNA PROP> 21.16532 -1000.51096 243.71103 2.20348 433.25425 DYNA INTERN> 81.76305 114.06958 0.00000 42.52449 38.38658 DYNA EXTERN> -189.47999 -1184.10261 0.00000 -142.83301 0.00000 DYNA PRESS> 0.00000 -288.83616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.71443 236.95747 -1239.67190 286.98537 DYNA PROP> 21.16532 -1001.00455 243.71103 1.70989 433.25425 DYNA INTERN> 81.76305 114.06958 0.00000 42.52449 38.38658 DYNA EXTERN> -189.47999 -1184.10261 0.00000 -142.83301 0.00000 DYNA PRESS> 0.00000 -288.83616 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 -1003.00835 253.62790 -1256.63625 307.17537 DYNA PROP> 20.74048 -1000.44751 260.35709 2.56084 -35.15722 DYNA INTERN> 69.02156 122.52025 0.00000 32.50733 38.20900 DYNA EXTERN> -177.42376 -1195.14310 0.00000 -146.32754 0.00000 DYNA PRESS> 0.00000 23.43814 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 -1002.69499 244.83030 -1247.52529 296.52037 DYNA PROP> 21.33656 -1000.49310 251.73880 2.20189 388.38904 DYNA INTERN> 85.47309 93.03681 0.00000 44.26427 41.27057 DYNA EXTERN> -178.42004 -1184.62127 0.00000 -148.52873 0.00000 DYNA PRESS> 0.00000 -258.92603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.69499 244.83030 -1247.52529 296.52037 DYNA PROP> 21.33656 -1000.72920 251.73880 1.96579 388.38904 DYNA INTERN> 85.47309 93.03681 0.00000 44.26427 41.27057 DYNA EXTERN> -178.42004 -1184.62127 0.00000 -148.52873 0.00000 DYNA PRESS> 0.00000 -258.92603 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 -1003.29038 241.35731 -1244.64769 292.31413 DYNA PROP> 20.14333 -1000.52703 247.83359 2.76335 -87.36003 DYNA INTERN> 67.30372 101.40794 0.00000 47.00164 40.81921 DYNA EXTERN> -167.78860 -1183.50721 0.00000 -149.88439 0.00000 DYNA PRESS> 0.00000 58.24002 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 -1003.31797 262.05145 -1265.36942 317.37735 DYNA PROP> 20.59658 -1000.55774 268.71983 2.76023 254.59085 DYNA INTERN> 68.47226 105.92820 0.00000 40.42158 31.83026 DYNA EXTERN> -166.06799 -1193.95444 0.00000 -151.99930 0.00000 DYNA PRESS> 0.00000 -169.72723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.31797 262.05145 -1265.36942 317.37735 DYNA PROP> 20.59658 -1002.05847 268.71983 1.25950 254.59085 DYNA INTERN> 68.47226 105.92820 0.00000 40.42158 31.83026 DYNA EXTERN> -166.06799 -1193.95444 0.00000 -151.99930 0.00000 DYNA PRESS> 0.00000 -169.72723 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 -1002.53444 236.37715 -1238.91158 286.28253 DYNA PROP> 21.39067 -1000.54790 243.75618 1.98654 303.79520 DYNA INTERN> 84.25451 104.44124 0.00000 37.34271 39.76386 DYNA EXTERN> -174.61843 -1178.38080 0.00000 -151.71468 0.00000 DYNA PRESS> 0.00000 -202.53014 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 -1003.40741 257.55061 -1260.95802 311.92626 DYNA PROP> 20.66409 -1000.45586 264.17835 2.95154 414.98616 DYNA INTERN> 67.27486 112.27118 0.00000 35.81509 36.44516 DYNA EXTERN> -179.04345 -1181.97721 0.00000 -151.74364 0.00000 DYNA PRESS> 0.00000 -276.65744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.84553 243.66769 -1246.51322 295.11230 AVER PROP> 21.15884 -1000.52434 250.62665 2.32119 245.32399 AVER INTERN> 78.83998 110.54576 0.00000 40.64193 35.16440 AVER EXTERN> -177.26607 -1187.15387 0.00000 -147.28534 0.00000 AVER PRESS> 0.00000 -163.54933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1026.00000 0.37653 8.35189 8.58975 10.11519 FLUC PROP> 0.62934 0.06215 8.10534 0.40511 256.84957 FLUC INTERN> 6.41914 7.37315 0.00000 4.23706 4.16426 FLUC EXTERN> 8.12895 6.17080 0.00000 3.70268 0.00000 FLUC PRESS> 0.00000 171.23305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.98266193E-05 -2.98266193E-05 E AT STEP 0 : -1000.5094 -1000.5094 CORR. COEFFICIENT : -0.13854212 -0.13854212 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.40741 257.55061 -1260.95802 311.92626 DYNA PROP> 20.66409 -997.90291 264.17835 5.50450 414.98616 DYNA INTERN> 67.27486 112.27118 0.00000 35.81509 36.44516 DYNA EXTERN> -179.04345 -1181.97721 0.00000 -151.74364 0.00000 DYNA PRESS> 0.00000 -276.65744 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 -1003.47554 248.04849 -1251.52403 300.41800 DYNA PROP> 20.23489 -1000.59342 254.49816 2.88212 371.21432 DYNA INTERN> 74.85312 100.31698 0.00000 45.21194 29.73835 DYNA EXTERN> -168.06891 -1181.51886 0.00000 -152.05666 0.00000 DYNA PRESS> 0.00000 -247.47621 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 -1003.63607 255.66630 -1259.30237 309.64412 DYNA PROP> 20.32470 -1000.53105 261.96890 3.10502 607.63192 DYNA INTERN> 74.04389 102.93934 0.00000 35.47018 37.23542 DYNA EXTERN> -187.07198 -1171.54760 0.00000 -150.37162 0.00000 DYNA PRESS> 0.00000 -405.08795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.63607 255.66630 -1259.30237 309.64412 DYNA PROP> 20.32470 -1003.04279 261.96890 0.59328 607.63192 DYNA INTERN> 74.04389 102.93934 0.00000 35.47018 37.23542 DYNA EXTERN> -187.07198 -1171.54760 0.00000 -150.37162 0.00000 DYNA PRESS> 0.00000 -405.08795 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 -1002.96804 253.25414 -1256.22219 306.72270 DYNA PROP> 20.79915 -1000.53528 260.06475 2.43276 466.12807 DYNA INTERN> 79.52162 104.42506 0.00000 42.03616 30.29025 DYNA EXTERN> -171.98792 -1191.32787 0.00000 -149.17949 0.00000 DYNA PRESS> 0.00000 -310.75205 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 -1002.93278 234.47965 -1237.41243 283.98442 DYNA PROP> 20.88050 -1000.40748 241.37800 2.52531 214.25005 DYNA INTERN> 84.62138 116.17262 0.00000 42.39709 33.77914 DYNA EXTERN> -179.34608 -1186.43554 0.00000 -148.60103 0.00000 DYNA PRESS> 0.00000 -142.83337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.93278 234.47965 -1237.41243 283.98442 DYNA PROP> 20.88050 -1000.80114 241.37800 2.13164 214.25005 DYNA INTERN> 84.62138 116.17262 0.00000 42.39709 33.77914 DYNA EXTERN> -179.34608 -1186.43554 0.00000 -148.60103 0.00000 DYNA PRESS> 0.00000 -142.83337 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 -1002.70701 245.60467 -1248.31169 297.45823 DYNA PROP> 20.91699 -1000.54918 252.73511 2.15783 573.05861 DYNA INTERN> 74.79910 111.59048 0.00000 47.82000 30.42630 DYNA EXTERN> -175.97818 -1186.23597 0.00000 -150.73342 0.00000 DYNA PRESS> 0.00000 -382.03907 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 -1002.93381 244.98932 -1247.92312 296.71295 DYNA PROP> 20.69632 -1000.59768 251.99725 2.33613 575.81481 DYNA INTERN> 74.02491 110.03017 0.00000 36.95869 29.59258 DYNA EXTERN> -176.21614 -1171.80366 0.00000 -150.50967 0.00000 DYNA PRESS> 0.00000 -383.87654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513600 1027.20000 -1002.93381 244.98932 -1247.92312 296.71295 DYNA PROP> 20.69632 -1001.16893 251.99725 1.76487 575.81481 DYNA INTERN> 74.02491 110.03017 0.00000 36.95869 29.59258 DYNA EXTERN> -176.21614 -1171.80366 0.00000 -150.50967 0.00000 DYNA PRESS> 0.00000 -383.87654 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 -1003.02397 244.98417 -1248.00814 296.70672 DYNA PROP> 20.72216 -1000.56134 251.87829 2.46262 358.84427 DYNA INTERN> 78.41386 109.32130 0.00000 36.59399 35.20286 DYNA EXTERN> -163.88847 -1191.50466 0.00000 -152.14700 0.00000 DYNA PRESS> 0.00000 -239.22951 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 -1002.86822 249.76165 -1252.62987 302.49285 DYNA PROP> 20.82913 -1000.58400 256.80140 2.28423 209.93209 DYNA INTERN> 78.85546 107.06072 0.00000 41.81503 33.02474 DYNA EXTERN> -177.20432 -1183.61151 0.00000 -152.56999 0.00000 DYNA PRESS> 0.00000 -139.95473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.86822 249.76165 -1252.62987 302.49285 DYNA PROP> 20.82913 -1000.46221 256.80140 2.40601 209.93209 DYNA INTERN> 78.85546 107.06072 0.00000 41.81503 33.02474 DYNA EXTERN> -177.20432 -1183.61151 0.00000 -152.56999 0.00000 DYNA PRESS> 0.00000 -139.95473 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 -1003.36956 242.75715 -1246.12671 294.00952 DYNA PROP> 20.01658 -1000.44617 249.13712 2.92339 262.69094 DYNA INTERN> 79.36323 106.26645 0.00000 40.19837 35.13676 DYNA EXTERN> -180.45205 -1173.90652 0.00000 -152.73295 0.00000 DYNA PRESS> 0.00000 -175.12729 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 -1002.23098 233.66186 -1235.89284 282.99397 DYNA PROP> 22.07245 -1000.47239 241.12556 1.75859 286.60627 DYNA INTERN> 81.27304 113.94153 0.00000 47.67430 32.36664 DYNA EXTERN> -175.56055 -1185.92958 0.00000 -149.65822 0.00000 DYNA PRESS> 0.00000 -191.07085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.86356 243.33765 -1246.20121 294.71258 AVER PROP> 21.14133 -1000.53357 250.33415 2.32999 253.33115 AVER INTERN> 78.62731 110.59996 0.00000 38.54453 34.89305 AVER EXTERN> -174.19074 -1184.06176 0.00000 -150.61355 0.00000 AVER PRESS> 0.00000 -168.88743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1028.00000 0.36898 8.22754 8.44314 9.96459 FLUC PROP> 0.60743 0.07053 8.01645 0.39746 244.99561 FLUC INTERN> 5.78655 6.80277 0.00000 3.99288 3.77844 FLUC EXTERN> 7.14670 6.90271 0.00000 1.83908 0.00000 FLUC PRESS> 0.00000 163.33041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.92989411E-05 7.92989411E-05 E AT STEP 0 : -1000.5733 -1000.5733 CORR. COEFFICIENT : 0.32458618 0.32458618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.23098 233.66186 -1235.89284 282.99397 DYNA PROP> 22.07245 -1000.97359 241.12556 1.25739 286.60627 DYNA INTERN> 81.27304 113.94153 0.00000 47.67430 32.36664 DYNA EXTERN> -175.56055 -1185.92958 0.00000 -149.65822 0.00000 DYNA PRESS> 0.00000 -191.07085 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 -1002.07949 223.54159 -1225.62108 270.73705 DYNA PROP> 21.69651 -1000.42310 231.01832 1.65639 356.25988 DYNA INTERN> 71.64734 123.41928 0.00000 39.36801 44.41035 DYNA EXTERN> -171.63428 -1182.68630 0.00000 -150.14549 0.00000 DYNA PRESS> 0.00000 -237.50659 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 -1002.90123 239.64237 -1242.54360 290.23713 DYNA PROP> 21.12501 -1000.38064 246.26387 2.52059 -31.93891 DYNA INTERN> 74.24435 120.94944 0.00000 44.92936 37.65053 DYNA EXTERN> -176.65970 -1191.69805 0.00000 -151.95954 0.00000 DYNA PRESS> 0.00000 21.29260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90123 239.64237 -1242.54360 290.23713 DYNA PROP> 21.12501 -999.00767 246.26387 3.89356 -31.93891 DYNA INTERN> 74.24435 120.94944 0.00000 44.92936 37.65053 DYNA EXTERN> -176.65970 -1191.69805 0.00000 -151.95954 0.00000 DYNA PRESS> 0.00000 21.29260 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 -1003.11998 250.44960 -1253.56957 303.32604 DYNA PROP> 20.09712 -1000.38532 256.84301 2.73465 196.45232 DYNA INTERN> 79.32142 105.05735 0.00000 37.86103 31.68841 DYNA EXTERN> -174.42622 -1182.37503 0.00000 -150.69652 0.00000 DYNA PRESS> 0.00000 -130.96821 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 -1003.58471 250.07112 -1253.65584 302.86766 DYNA PROP> 19.76886 -1000.43536 256.16742 3.14935 86.64303 DYNA INTERN> 79.60580 119.50878 0.00000 31.54028 30.51927 DYNA EXTERN> -180.19319 -1180.76835 0.00000 -153.86842 0.00000 DYNA PRESS> 0.00000 -57.76202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.58471 250.07112 -1253.65584 302.86766 DYNA PROP> 19.76886 -1002.85427 256.16742 0.73045 86.64303 DYNA INTERN> 79.60580 119.50878 0.00000 31.54028 30.51927 DYNA EXTERN> -180.19319 -1180.76835 0.00000 -153.86842 0.00000 DYNA PRESS> 0.00000 -57.76202 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 -1003.12094 254.04949 -1257.17043 307.68597 DYNA PROP> 20.22739 -1000.53942 260.73327 2.58152 171.19379 DYNA INTERN> 69.72526 129.26348 0.00000 33.17845 25.39885 DYNA EXTERN> -172.84507 -1189.27741 0.00000 -152.61399 0.00000 DYNA PRESS> 0.00000 -114.12920 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 -1003.44794 262.60501 -1266.05296 318.04778 DYNA PROP> 19.48104 -1000.32929 268.74675 3.11865 -137.70605 DYNA INTERN> 62.84086 114.69798 0.00000 32.67735 41.22792 DYNA EXTERN> -181.87124 -1188.17420 0.00000 -147.45162 0.00000 DYNA PRESS> 0.00000 91.80403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.44794 262.60501 -1266.05296 318.04778 DYNA PROP> 19.48104 -1000.69686 268.74675 2.75108 -137.70605 DYNA INTERN> 62.84086 114.69798 0.00000 32.67735 41.22792 DYNA EXTERN> -181.87124 -1188.17420 0.00000 -147.45162 0.00000 DYNA PRESS> 0.00000 91.80403 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 -1003.01653 254.74758 -1257.76411 308.53145 DYNA PROP> 20.63402 -1000.38965 261.19132 2.62688 -149.81187 DYNA INTERN> 77.12344 96.29693 0.00000 37.08429 46.24955 DYNA EXTERN> -178.51738 -1188.09158 0.00000 -147.90935 0.00000 DYNA PRESS> 0.00000 99.87458 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 -1003.08465 252.61684 -1255.70149 305.95085 DYNA PROP> 20.03329 -1000.46663 259.22365 2.61802 205.23109 DYNA INTERN> 81.71074 108.16571 0.00000 35.13229 32.03498 DYNA EXTERN> -178.69018 -1182.70249 0.00000 -151.35254 0.00000 DYNA PRESS> 0.00000 -136.82073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.08465 252.61684 -1255.70149 305.95085 DYNA PROP> 20.03329 -1003.68508 259.22365 -0.60043 205.23109 DYNA INTERN> 81.71074 108.16571 0.00000 35.13229 32.03498 DYNA EXTERN> -178.69018 -1182.70249 0.00000 -151.35254 0.00000 DYNA PRESS> 0.00000 -136.82073 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 -1002.49015 232.98334 -1235.47350 282.17220 DYNA PROP> 21.66958 -1000.44670 240.18588 2.04345 383.75387 DYNA INTERN> 84.60561 109.07504 0.00000 39.13481 31.44529 DYNA EXTERN> -177.10952 -1173.42980 0.00000 -149.19493 0.00000 DYNA PRESS> 0.00000 -255.83591 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 -1003.56445 258.74463 -1262.30908 313.37237 DYNA PROP> 19.92893 -1000.41012 264.88512 3.15433 578.37950 DYNA INTERN> 81.77300 99.51408 0.00000 35.37729 32.25040 DYNA EXTERN> -186.30060 -1176.42992 0.00000 -148.49332 0.00000 DYNA PRESS> 0.00000 -385.58633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.75018 243.90944 -1246.65963 295.40509 AVER PROP> 20.92085 -1000.44827 250.81203 2.30191 253.05386 AVER INTERN> 78.37765 113.99652 0.00000 38.14812 34.51086 AVER EXTERN> -176.77619 -1184.53849 0.00000 -150.37809 0.00000 AVER PRESS> 0.00000 -168.70258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1030.00000 0.35565 8.05724 8.28586 9.75834 FLUC PROP> 0.60622 0.06546 7.84349 0.38170 239.00574 FLUC INTERN> 5.96262 7.45710 0.00000 3.91893 4.19018 FLUC EXTERN> 5.97131 6.34208 0.00000 1.82192 0.00000 FLUC PRESS> 0.00000 159.33716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.67267737E-05 -4.67267737E-05 E AT STEP 0 : -1000.4249 -1000.4249 CORR. COEFFICIENT : -0.20606254 -0.20606254 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.56445 258.74463 -1262.30908 313.37237 DYNA PROP> 19.92893 -1002.24994 264.88512 1.31451 578.37950 DYNA INTERN> 81.77300 99.51408 0.00000 35.37729 32.25040 DYNA EXTERN> -186.30060 -1176.42992 0.00000 -148.49332 0.00000 DYNA PRESS> 0.00000 -385.58633 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 -1003.13677 265.33142 -1268.46819 321.34980 DYNA PROP> 19.39624 -1000.29837 271.63458 2.83840 316.05741 DYNA INTERN> 64.76731 105.53381 0.00000 39.20932 33.95178 DYNA EXTERN> -174.73773 -1194.02188 0.00000 -143.17080 0.00000 DYNA PRESS> 0.00000 -210.70494 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 -1002.90006 242.76634 -1245.66640 294.02065 DYNA PROP> 19.70887 -1000.34614 249.22013 2.55392 254.82889 DYNA INTERN> 69.63731 123.09646 0.00000 33.63662 35.40463 DYNA EXTERN> -173.46585 -1192.43902 0.00000 -141.53655 0.00000 DYNA PRESS> 0.00000 -169.88593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515200 1030.40000 -1002.90006 242.76634 -1245.66640 294.02065 DYNA PROP> 19.70887 -1003.13090 249.22013 -0.23085 254.82889 DYNA INTERN> 69.63731 123.09646 0.00000 33.63662 35.40463 DYNA EXTERN> -173.46585 -1192.43902 0.00000 -141.53655 0.00000 DYNA PRESS> 0.00000 -169.88593 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 -1002.65145 237.44154 -1240.09298 287.57164 DYNA PROP> 20.28983 -1000.40656 244.06114 2.24489 39.33135 DYNA INTERN> 75.85004 114.31459 0.00000 33.98370 35.41906 DYNA EXTERN> -175.34580 -1177.01520 0.00000 -147.29936 0.00000 DYNA PRESS> 0.00000 -26.22090 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 -1003.06686 247.31754 -1250.38440 299.53273 DYNA PROP> 20.12662 -1000.53587 253.66341 2.53099 695.31786 DYNA INTERN> 77.14997 104.70279 0.00000 36.11525 32.73227 DYNA EXTERN> -175.04150 -1175.78969 0.00000 -150.25348 0.00000 DYNA PRESS> 0.00000 -463.54524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.06686 247.31754 -1250.38440 299.53273 DYNA PROP> 20.12662 -1001.32323 253.66341 1.74363 695.31786 DYNA INTERN> 77.14997 104.70279 0.00000 36.11525 32.73227 DYNA EXTERN> -175.04150 -1175.78969 0.00000 -150.25348 0.00000 DYNA PRESS> 0.00000 -463.54524 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 -1002.74319 238.00190 -1240.74508 288.25031 DYNA PROP> 20.80942 -1000.55089 244.82938 2.19230 177.10307 DYNA INTERN> 81.93185 107.07795 0.00000 37.03549 42.61047 DYNA EXTERN> -171.97218 -1188.84970 0.00000 -148.57897 0.00000 DYNA PRESS> 0.00000 -118.06871 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 -1002.39899 240.62630 -1243.02529 291.42879 DYNA PROP> 20.83823 -1000.56684 247.70782 1.83215 -357.03507 DYNA INTERN> 72.53637 121.46584 0.00000 35.87150 33.08067 DYNA EXTERN> -174.72812 -1185.75062 0.00000 -145.50094 0.00000 DYNA PRESS> 0.00000 238.02338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.39899 240.62630 -1243.02529 291.42879 DYNA PROP> 20.83823 -1000.16487 247.70782 2.23412 -357.03507 DYNA INTERN> 72.53637 121.46584 0.00000 35.87150 33.08067 DYNA EXTERN> -174.72812 -1185.75062 0.00000 -145.50094 0.00000 DYNA PRESS> 0.00000 238.02338 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 -1003.11981 245.51839 -1248.63821 297.35373 DYNA PROP> 19.89971 -1000.40842 251.95715 2.71140 105.18541 DYNA INTERN> 74.31355 107.94931 0.00000 37.73407 36.61161 DYNA EXTERN> -172.48269 -1185.85078 0.00000 -146.91327 0.00000 DYNA PRESS> 0.00000 -70.12361 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 -1002.02671 240.40746 -1242.43417 291.16375 DYNA PROP> 21.83562 -1000.63972 248.06228 1.38698 809.45220 DYNA INTERN> 93.30783 105.42294 0.00000 42.52457 30.08471 DYNA EXTERN> -170.50747 -1193.93579 0.00000 -149.33095 0.00000 DYNA PRESS> 0.00000 -539.63480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.02671 240.40746 -1242.43417 291.16375 DYNA PROP> 21.83562 -1001.96204 248.06228 0.06466 809.45220 DYNA INTERN> 93.30783 105.42294 0.00000 42.52457 30.08471 DYNA EXTERN> -170.50747 -1193.93579 0.00000 -149.33095 0.00000 DYNA PRESS> 0.00000 -539.63480 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 -1002.69729 245.05464 -1247.75193 296.79207 DYNA PROP> 20.40765 -1000.44982 251.90287 2.24747 -27.50017 DYNA INTERN> 69.52514 104.02046 0.00000 38.77963 39.23775 DYNA EXTERN> -163.20405 -1188.85669 0.00000 -147.25416 0.00000 DYNA PRESS> 0.00000 18.33345 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 -1002.90203 251.26175 -1254.16378 304.30966 DYNA PROP> 20.77884 -1000.43320 257.93227 2.46883 153.20275 DYNA INTERN> 71.14856 119.57695 0.00000 39.16793 32.87240 DYNA EXTERN> -175.87456 -1193.55085 0.00000 -147.50420 0.00000 DYNA PRESS> 0.00000 -102.13517 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 1032.00000 -1002.71897 244.32441 -1247.04337 295.90766 AVER PROP> 20.67724 -1000.45970 251.10200 2.25927 244.13000 AVER INTERN> 77.48103 111.40508 0.00000 37.51371 35.56401 AVER EXTERN> -175.70519 -1186.58150 0.00000 -146.72051 0.00000 AVER PRESS> 0.00000 -162.75333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1032.00000 0.35335 8.20070 8.42597 9.93208 FLUC PROP> 0.60056 0.08128 7.98679 0.37706 271.95848 FLUC INTERN> 6.02236 6.50029 0.00000 3.66590 4.48648 FLUC EXTERN> 6.15424 7.42834 0.00000 2.52110 0.00000 FLUC PRESS> 0.00000 181.30565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.09292485E-05 -8.09292485E-05 E AT STEP 0 : -1000.4192 -1000.4192 CORR. COEFFICIENT : -0.28743795 -0.28743795 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90203 251.26175 -1254.16378 304.30966 DYNA PROP> 20.77884 -1000.00766 257.93227 2.89436 153.20275 DYNA INTERN> 71.14856 119.57695 0.00000 39.16793 32.87240 DYNA EXTERN> -175.87456 -1193.55085 0.00000 -147.50420 0.00000 DYNA PRESS> 0.00000 -102.13517 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 -1002.63874 242.19732 -1244.83606 293.33149 DYNA PROP> 21.20622 -1000.35872 249.12601 2.28003 183.59545 DYNA INTERN> 79.97199 112.18935 0.00000 38.17062 37.42742 DYNA EXTERN> -175.42085 -1189.32456 0.00000 -147.85003 0.00000 DYNA PRESS> 0.00000 -122.39697 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 -1003.13040 251.15757 -1254.28797 304.18349 DYNA PROP> 20.60748 -1000.37577 257.75094 2.75463 -98.49810 DYNA INTERN> 67.64703 114.46900 0.00000 33.79604 37.94205 DYNA EXTERN> -182.82100 -1177.83397 0.00000 -147.48712 0.00000 DYNA PRESS> 0.00000 65.66540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.13040 251.15757 -1254.28797 304.18349 DYNA PROP> 20.60748 -1001.85910 257.75094 1.27130 -98.49810 DYNA INTERN> 67.64703 114.46900 0.00000 33.79604 37.94205 DYNA EXTERN> -182.82100 -1177.83397 0.00000 -147.48712 0.00000 DYNA PRESS> 0.00000 65.66540 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 -1002.91694 248.80781 -1251.72475 301.33763 DYNA PROP> 20.79591 -1000.35156 255.75984 2.56538 -334.48756 DYNA INTERN> 82.09058 103.40624 0.00000 41.54721 35.02124 DYNA EXTERN> -174.42049 -1195.69009 0.00000 -143.67944 0.00000 DYNA PRESS> 0.00000 222.99171 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 -1002.47668 243.54119 -1246.01788 294.95909 DYNA PROP> 21.73078 -1000.43303 250.97890 2.04365 226.36847 DYNA INTERN> 81.74550 108.03614 0.00000 41.79005 27.08279 DYNA EXTERN> -170.86598 -1188.00540 0.00000 -145.80097 0.00000 DYNA PRESS> 0.00000 -150.91231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.47668 243.54119 -1246.01788 294.95909 DYNA PROP> 21.73078 -1000.22324 250.97890 2.25344 226.36847 DYNA INTERN> 81.74550 108.03614 0.00000 41.79005 27.08279 DYNA EXTERN> -170.86598 -1188.00540 0.00000 -145.80097 0.00000 DYNA PRESS> 0.00000 -150.91231 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 -1002.59156 238.95743 -1241.54899 289.40758 DYNA PROP> 21.51379 -1000.46036 246.10636 2.13120 146.05011 DYNA INTERN> 84.32555 116.18623 0.00000 34.48297 39.10813 DYNA EXTERN> -175.34454 -1194.05021 0.00000 -146.25712 0.00000 DYNA PRESS> 0.00000 -97.36674 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 -1002.64247 243.88411 -1246.52658 295.37441 DYNA PROP> 21.90702 -1000.42781 251.17431 2.21466 221.52804 DYNA INTERN> 76.90196 109.42568 0.00000 41.35431 36.05160 DYNA EXTERN> -164.12141 -1196.53590 0.00000 -149.60282 0.00000 DYNA PRESS> 0.00000 -147.68536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.64247 243.88411 -1246.52658 295.37441 DYNA PROP> 21.90702 -998.98247 251.17431 3.66000 221.52804 DYNA INTERN> 76.90196 109.42568 0.00000 41.35431 36.05160 DYNA EXTERN> -164.12141 -1196.53590 0.00000 -149.60282 0.00000 DYNA PRESS> 0.00000 -147.68536 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 -1002.22767 235.77456 -1238.00224 285.55273 DYNA PROP> 22.22090 -1000.58526 243.22633 1.64242 267.09993 DYNA INTERN> 84.94510 109.76674 0.00000 43.07251 34.70988 DYNA EXTERN> -180.64794 -1176.65349 0.00000 -153.19505 0.00000 DYNA PRESS> 0.00000 -178.06662 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 -1002.99339 248.17363 -1251.16702 300.56956 DYNA PROP> 21.06662 -1000.41279 254.71729 2.58060 -138.42449 DYNA INTERN> 84.07185 102.43342 0.00000 36.59040 29.67020 DYNA EXTERN> -156.98533 -1195.68315 0.00000 -151.26441 0.00000 DYNA PRESS> 0.00000 92.28299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.99339 248.17363 -1251.16702 300.56956 DYNA PROP> 21.06662 -1001.50777 254.71729 1.48561 -138.42449 DYNA INTERN> 84.07185 102.43342 0.00000 36.59040 29.67020 DYNA EXTERN> -156.98533 -1195.68315 0.00000 -151.26441 0.00000 DYNA PRESS> 0.00000 92.28299 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 -1002.27423 243.21085 -1245.48509 294.55901 DYNA PROP> 21.74833 -1000.37402 250.51573 1.90021 440.59074 DYNA INTERN> 86.05028 112.69506 0.00000 30.27508 39.08722 DYNA EXTERN> -171.79669 -1188.55127 0.00000 -153.24476 0.00000 DYNA PRESS> 0.00000 -293.72716 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 -1002.86892 249.86574 -1252.73466 302.61891 DYNA PROP> 20.87704 -1000.36538 256.64648 2.50355 312.94875 DYNA INTERN> 75.04742 102.80920 0.00000 46.25461 35.61531 DYNA EXTERN> -170.76126 -1187.06271 0.00000 -154.63723 0.00000 DYNA PRESS> 0.00000 -208.63250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.73493 244.84138 -1247.57631 296.53379 AVER PROP> 21.07454 -1000.40871 251.82243 2.32621 257.66714 AVER INTERN> 79.91238 111.57234 0.00000 36.62911 34.82545 AVER EXTERN> -173.83092 -1187.47067 0.00000 -149.21400 0.00000 AVER PRESS> 0.00000 -171.77809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1034.00000 0.35377 8.27811 8.50785 10.02583 FLUC PROP> 0.59538 0.06698 8.04973 0.38006 236.81876 FLUC INTERN> 6.06701 7.66347 0.00000 3.99859 4.50689 FLUC EXTERN> 6.41565 5.74830 0.00000 3.04894 0.00000 FLUC PRESS> 0.00000 157.87917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.44129185E-05 -4.44129185E-05 E AT STEP 0 : -1000.3865 -1000.3865 CORR. COEFFICIENT : -0.19140266 -0.19140266 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.86892 249.86574 -1252.73466 302.61891 DYNA PROP> 20.87704 -1002.19787 256.64648 0.67105 312.94875 DYNA INTERN> 75.04742 102.80920 0.00000 46.25461 35.61531 DYNA EXTERN> -170.76126 -1187.06271 0.00000 -154.63723 0.00000 DYNA PRESS> 0.00000 -208.63250 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 -1002.18884 248.94348 -1251.13233 301.50195 DYNA PROP> 22.34303 -1000.31904 256.41832 1.86980 708.75945 DYNA INTERN> 86.76322 110.81489 0.00000 33.20996 33.91759 DYNA EXTERN> -173.18170 -1192.69530 0.00000 -149.96098 0.00000 DYNA PRESS> 0.00000 -472.50630 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 -1002.31146 241.50973 -1243.82119 292.49874 DYNA PROP> 21.23471 -1000.22082 248.46728 2.09064 419.61283 DYNA INTERN> 82.91149 125.36745 0.00000 31.32847 38.76802 DYNA EXTERN> -188.53514 -1184.32376 0.00000 -149.33773 0.00000 DYNA PRESS> 0.00000 -279.74188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.31146 241.50973 -1243.82119 292.49874 DYNA PROP> 21.23471 -1000.31397 248.46728 1.99750 419.61283 DYNA INTERN> 82.91149 125.36745 0.00000 31.32847 38.76802 DYNA EXTERN> -188.53514 -1184.32376 0.00000 -149.33773 0.00000 DYNA PRESS> 0.00000 -279.74188 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 -1002.15571 234.14716 -1236.30287 283.58173 DYNA PROP> 22.14078 -1000.34683 241.51301 1.80888 459.48913 DYNA INTERN> 86.89081 112.09826 0.00000 36.40827 37.81906 DYNA EXTERN> -172.06909 -1187.72576 0.00000 -149.72441 0.00000 DYNA PRESS> 0.00000 -306.32608 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 -1003.28186 251.88757 -1255.16942 305.06761 DYNA PROP> 20.17851 -1000.36345 258.25729 2.91841 88.89155 DYNA INTERN> 71.54610 115.08893 0.00000 36.41892 29.24750 DYNA EXTERN> -186.81626 -1168.09347 0.00000 -152.56114 0.00000 DYNA PRESS> 0.00000 -59.26103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.28186 251.88757 -1255.16942 305.06761 DYNA PROP> 20.17851 -1000.89103 258.25729 2.39082 88.89155 DYNA INTERN> 71.54610 115.08893 0.00000 36.41892 29.24750 DYNA EXTERN> -186.81626 -1168.09347 0.00000 -152.56114 0.00000 DYNA PRESS> 0.00000 -59.26103 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 -1002.96505 244.11645 -1247.08150 295.65580 DYNA PROP> 20.77098 -1000.41997 250.83671 2.54508 609.52665 DYNA INTERN> 81.95163 108.80050 0.00000 34.45315 31.02464 DYNA EXTERN> -182.75955 -1164.71184 0.00000 -155.84002 0.00000 DYNA PRESS> 0.00000 -406.35110 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 -1002.79330 254.35087 -1257.14417 308.05098 DYNA PROP> 21.02855 -1000.31851 261.15147 2.47479 300.89378 DYNA INTERN> 81.48076 106.67417 0.00000 38.35378 32.88171 DYNA EXTERN> -182.02319 -1185.53549 0.00000 -148.97591 0.00000 DYNA PRESS> 0.00000 -200.59585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.79330 254.35087 -1257.14417 308.05098 DYNA PROP> 21.02855 -1001.79055 261.15147 1.00275 300.89378 DYNA INTERN> 81.48076 106.67417 0.00000 38.35378 32.88171 DYNA EXTERN> -182.02319 -1185.53549 0.00000 -148.97591 0.00000 DYNA PRESS> 0.00000 -200.59585 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 -1003.01428 249.77201 -1252.78630 302.50540 DYNA PROP> 20.62841 -1000.28449 256.21757 2.72980 304.52244 DYNA INTERN> 77.66649 106.50647 0.00000 42.09803 38.74130 DYNA EXTERN> -180.26720 -1188.21647 0.00000 -149.31492 0.00000 DYNA PRESS> 0.00000 -203.01496 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 -1002.58239 247.83510 -1250.41749 300.15956 DYNA PROP> 20.69208 -1000.36234 254.69102 2.22005 -3.90165 DYNA INTERN> 77.47295 108.99661 0.00000 43.20871 41.04873 DYNA EXTERN> -185.48806 -1184.09469 0.00000 -151.56175 0.00000 DYNA PRESS> 0.00000 2.60110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.58239 247.83510 -1250.41749 300.15956 DYNA PROP> 20.69208 -1001.78084 254.69102 0.80155 -3.90165 DYNA INTERN> 77.47295 108.99661 0.00000 43.20871 41.04873 DYNA EXTERN> -185.48806 -1184.09469 0.00000 -151.56175 0.00000 DYNA PRESS> 0.00000 2.60110 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 -1001.75760 228.66618 -1230.42378 276.94358 DYNA PROP> 22.15054 -1000.25095 236.23494 1.50665 102.70478 DYNA INTERN> 89.65862 109.07123 0.00000 46.43284 38.38528 DYNA EXTERN> -178.39630 -1186.84423 0.00000 -148.73121 0.00000 DYNA PRESS> 0.00000 -68.46985 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 -1002.41145 232.05447 -1234.46591 281.04722 DYNA PROP> 21.23844 -1000.26377 239.06623 2.14768 116.31227 DYNA INTERN> 78.41357 106.89891 0.00000 38.15067 41.13804 DYNA EXTERN> -174.09046 -1175.70741 0.00000 -149.26924 0.00000 DYNA PRESS> 0.00000 -77.54151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.60249 244.70371 -1247.30619 296.36704 AVER PROP> 21.09952 -1000.29829 251.61425 2.30420 251.38146 AVER INTERN> 80.63685 111.47107 0.00000 38.92824 34.31231 AVER EXTERN> -179.15788 -1182.67096 0.00000 -150.82583 0.00000 AVER PRESS> 0.00000 -167.58764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1036.00000 0.36393 9.11785 9.33116 11.04287 FLUC PROP> 0.60879 0.08353 8.90389 0.38539 267.80793 FLUC INTERN> 6.14821 7.35978 0.00000 4.74421 4.05565 FLUC EXTERN> 7.37137 8.14153 0.00000 2.07995 0.00000 FLUC PRESS> 0.00000 178.53862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.33353323E-06 -6.33353323E-06 E AT STEP 0 : -1000.2951 -1000.2951 CORR. COEFFICIENT : -2.18893593E-02 -2.18893593E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41145 232.05447 -1234.46591 281.04722 DYNA PROP> 21.23844 -998.91525 239.06623 3.49619 116.31227 DYNA INTERN> 78.41357 106.89891 0.00000 38.15067 41.13804 DYNA EXTERN> -174.09046 -1175.70741 0.00000 -149.26924 0.00000 DYNA PRESS> 0.00000 -77.54151 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 -1003.06744 242.75932 -1245.82676 294.01215 DYNA PROP> 20.44139 -1000.33359 249.37104 2.73385 344.31669 DYNA INTERN> 73.19102 118.99260 0.00000 44.82972 38.59833 DYNA EXTERN> -182.82084 -1187.25058 0.00000 -151.36700 0.00000 DYNA PRESS> 0.00000 -229.54446 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 -1003.27819 241.78305 -1245.06125 292.82976 DYNA PROP> 20.93434 -1000.43265 248.33372 2.84554 459.36916 DYNA INTERN> 78.01602 114.30094 0.00000 38.54258 34.04574 DYNA EXTERN> -177.50961 -1180.12579 0.00000 -152.33112 0.00000 DYNA PRESS> 0.00000 -306.24611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.27819 241.78305 -1245.06125 292.82976 DYNA PROP> 20.93434 -1003.98197 248.33372 -0.70378 459.36916 DYNA INTERN> 78.01602 114.30094 0.00000 38.54258 34.04574 DYNA EXTERN> -177.50961 -1180.12579 0.00000 -152.33112 0.00000 DYNA PRESS> 0.00000 -306.24611 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 -1001.88020 227.62513 -1229.50533 275.68273 DYNA PROP> 23.07224 -1000.42946 235.66761 1.45075 719.29123 DYNA INTERN> 95.64559 116.53644 0.00000 45.74402 38.57365 DYNA EXTERN> -187.32329 -1187.13592 0.00000 -151.54583 0.00000 DYNA PRESS> 0.00000 -479.52749 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 -1002.75186 238.23707 -1240.98892 288.53513 DYNA PROP> 21.12883 -1000.28183 245.08833 2.47002 346.36934 DYNA INTERN> 80.22692 124.38455 0.00000 37.29899 37.04539 DYNA EXTERN> -185.05130 -1185.37695 0.00000 -149.51653 0.00000 DYNA PRESS> 0.00000 -230.91289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75186 238.23707 -1240.98892 288.53513 DYNA PROP> 21.12883 -1000.32774 245.08833 2.42411 346.36934 DYNA INTERN> 80.22692 124.38455 0.00000 37.29899 37.04539 DYNA EXTERN> -185.05130 -1185.37695 0.00000 -149.51653 0.00000 DYNA PRESS> 0.00000 -230.91289 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 -1003.69409 259.99090 -1263.68499 314.88176 DYNA PROP> 19.41201 -1000.29113 266.08933 3.40296 337.51338 DYNA INTERN> 69.49478 106.57500 0.00000 39.77917 35.40687 DYNA EXTERN> -172.53487 -1191.05370 0.00000 -151.35225 0.00000 DYNA PRESS> 0.00000 -225.00892 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 -1002.66060 223.25855 -1225.91916 270.39426 DYNA PROP> 21.32714 -1000.45251 230.47597 2.20810 447.48223 DYNA INTERN> 92.43455 121.47519 0.00000 42.00465 40.15713 DYNA EXTERN> -189.37181 -1179.77250 0.00000 -152.84636 0.00000 DYNA PRESS> 0.00000 -298.32149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66060 223.25855 -1225.91916 270.39426 DYNA PROP> 21.32714 -1000.66578 230.47597 1.99483 447.48223 DYNA INTERN> 92.43455 121.47519 0.00000 42.00465 40.15713 DYNA EXTERN> -189.37181 -1179.77250 0.00000 -152.84636 0.00000 DYNA PRESS> 0.00000 -298.32149 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 -1002.42158 240.32532 -1242.74689 291.06426 DYNA PROP> 22.09940 -1000.28170 247.87236 2.13987 248.28284 DYNA INTERN> 84.64607 118.08467 0.00000 37.04424 33.93183 DYNA EXTERN> -173.54534 -1191.73085 0.00000 -151.17752 0.00000 DYNA PRESS> 0.00000 -165.52189 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 -1002.29873 240.89019 -1243.18892 291.74840 DYNA PROP> 21.99696 -1000.24959 248.21413 2.04913 584.08902 DYNA INTERN> 83.96958 97.10065 0.00000 39.66613 44.59744 DYNA EXTERN> -174.10125 -1186.43137 0.00000 -147.99010 0.00000 DYNA PRESS> 0.00000 -389.39268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.29873 240.89019 -1243.18892 291.74840 DYNA PROP> 21.99696 -1001.04237 248.21413 1.25635 584.08902 DYNA INTERN> 83.96958 97.10065 0.00000 39.66613 44.59744 DYNA EXTERN> -174.10125 -1186.43137 0.00000 -147.99010 0.00000 DYNA PRESS> 0.00000 -389.39268 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 -1002.74420 238.30372 -1241.04793 288.61586 DYNA PROP> 21.15929 -1000.25025 245.33913 2.49396 447.84477 DYNA INTERN> 75.52418 118.38925 0.00000 35.55016 34.40872 DYNA EXTERN> -169.50015 -1188.63984 0.00000 -146.78025 0.00000 DYNA PRESS> 0.00000 -298.56318 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 -1002.35904 237.26623 -1239.62527 287.35933 DYNA PROP> 22.25167 -1000.43712 244.71956 1.92192 390.86071 DYNA INTERN> 89.53086 112.32573 0.00000 41.87158 32.04474 DYNA EXTERN> -180.83333 -1185.39279 0.00000 -149.17205 0.00000 DYNA PRESS> 0.00000 -260.57381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.69643 244.36089 -1247.05732 295.95185 AVER PROP> 21.40375 -1000.33749 251.43873 2.35894 240.99111 AVER INTERN> 81.96037 111.70975 0.00000 38.86653 35.06935 AVER EXTERN> -177.28981 -1186.87244 0.00000 -150.50108 0.00000 AVER PRESS> 0.00000 -160.66074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1038.00000 0.34761 8.28828 8.50246 10.03815 FLUC PROP> 0.61512 0.07551 8.08916 0.37348 243.90111 FLUC INTERN> 6.11723 7.37440 0.00000 4.95505 4.21752 FLUC EXTERN> 7.01823 6.27816 0.00000 1.90007 0.00000 FLUC PRESS> 0.00000 162.60074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.73677093E-05 9.73677093E-05 E AT STEP 0 : -1000.3862 -1000.3862 CORR. COEFFICIENT : 0.37225302 0.37225302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.35904 237.26623 -1239.62527 287.35933 DYNA PROP> 22.25167 -999.24451 244.71956 3.11452 390.86071 DYNA INTERN> 89.53086 112.32573 0.00000 41.87158 32.04474 DYNA EXTERN> -180.83333 -1185.39279 0.00000 -149.17205 0.00000 DYNA PRESS> 0.00000 -260.57381 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 -1003.33424 253.32486 -1256.65910 306.80835 DYNA PROP> 20.09234 -1000.32094 259.70244 3.01330 588.85172 DYNA INTERN> 80.62236 111.17623 0.00000 38.01086 30.77926 DYNA EXTERN> -188.31644 -1178.82092 0.00000 -150.11046 0.00000 DYNA PRESS> 0.00000 -392.56781 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 -1003.28501 259.00068 -1262.28569 313.68248 DYNA PROP> 20.11818 -1000.33621 265.48332 2.94880 111.86654 DYNA INTERN> 64.82705 100.53215 0.00000 37.40032 35.47308 DYNA EXTERN> -172.31670 -1179.90788 0.00000 -148.29371 0.00000 DYNA PRESS> 0.00000 -74.57769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.28501 259.00068 -1262.28569 313.68248 DYNA PROP> 20.11818 -1001.16302 265.48332 2.12199 111.86654 DYNA INTERN> 64.82705 100.53215 0.00000 37.40032 35.47308 DYNA EXTERN> -172.31670 -1179.90788 0.00000 -148.29371 0.00000 DYNA PRESS> 0.00000 -74.57769 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 -1002.68694 240.34632 -1243.03326 291.08970 DYNA PROP> 21.09928 -1000.39134 247.39116 2.29560 338.08016 DYNA INTERN> 73.97292 101.43569 0.00000 33.94006 38.22007 DYNA EXTERN> -168.72795 -1175.79121 0.00000 -146.08284 0.00000 DYNA PRESS> 0.00000 -225.38677 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 -1002.54002 231.42349 -1233.96351 280.28303 DYNA PROP> 21.53258 -1000.43677 238.60482 2.10325 383.72597 DYNA INTERN> 93.11288 106.90206 0.00000 40.07515 35.72932 DYNA EXTERN> -175.79910 -1187.92678 0.00000 -146.05704 0.00000 DYNA PRESS> 0.00000 -255.81732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.54002 231.42349 -1233.96351 280.28303 DYNA PROP> 21.53258 -1002.22298 238.60482 0.31704 383.72597 DYNA INTERN> 93.11288 106.90206 0.00000 40.07515 35.72932 DYNA EXTERN> -175.79910 -1187.92678 0.00000 -146.05704 0.00000 DYNA PRESS> 0.00000 -255.81732 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 -1002.68810 246.16083 -1248.84893 298.13181 DYNA PROP> 20.55564 -1000.28321 253.00029 2.40489 546.72573 DYNA INTERN> 84.77995 108.69352 0.00000 43.34817 29.63133 DYNA EXTERN> -180.38417 -1192.84769 0.00000 -142.07003 0.00000 DYNA PRESS> 0.00000 -364.48382 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 -1002.89095 241.24821 -1244.13916 292.18200 DYNA PROP> 20.50820 -1000.36152 248.20156 2.52943 391.81449 DYNA INTERN> 77.02811 123.92584 0.00000 40.80514 28.96328 DYNA EXTERN> -177.63351 -1192.63711 0.00000 -144.59090 0.00000 DYNA PRESS> 0.00000 -261.20966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.89095 241.24821 -1244.13916 292.18200 DYNA PROP> 20.50820 -1000.37142 248.20156 2.51952 391.81449 DYNA INTERN> 77.02811 123.92584 0.00000 40.80514 28.96328 DYNA EXTERN> -177.63351 -1192.63711 0.00000 -144.59090 0.00000 DYNA PRESS> 0.00000 -261.20966 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 -1002.86393 249.56340 -1252.42733 302.25274 DYNA PROP> 21.62306 -1000.30501 256.70530 2.55893 -164.62548 DYNA INTERN> 79.81927 96.95385 0.00000 39.38274 39.60197 DYNA EXTERN> -166.21803 -1200.86269 0.00000 -141.10445 0.00000 DYNA PRESS> 0.00000 109.75032 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 -1002.26981 238.35232 -1240.62213 288.67472 DYNA PROP> 21.29526 -1000.32755 245.87934 1.94226 570.70649 DYNA INTERN> 85.42225 115.55088 0.00000 35.94369 29.82073 DYNA EXTERN> -182.76782 -1184.15062 0.00000 -140.44123 0.00000 DYNA PRESS> 0.00000 -380.47099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.26981 238.35232 -1240.62213 288.67472 DYNA PROP> 21.29526 -1001.15954 245.87934 1.11027 570.70649 DYNA INTERN> 85.42225 115.55088 0.00000 35.94369 29.82073 DYNA EXTERN> -182.76782 -1184.15062 0.00000 -140.44123 0.00000 DYNA PRESS> 0.00000 -380.47099 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 -1003.10368 250.84199 -1253.94567 303.80128 DYNA PROP> 20.44856 -1000.24326 257.76891 2.86041 93.36718 DYNA INTERN> 78.17835 112.44720 0.00000 31.83532 34.79880 DYNA EXTERN> -175.97433 -1193.92702 0.00000 -141.30400 0.00000 DYNA PRESS> 0.00000 -62.24478 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 -1003.44305 248.72079 -1252.16384 301.23224 DYNA PROP> 20.30191 -1000.29820 255.11385 3.14484 642.53213 DYNA INTERN> 83.79932 98.89902 0.00000 43.24825 36.65094 DYNA EXTERN> -192.84183 -1175.97968 0.00000 -145.93987 0.00000 DYNA PRESS> 0.00000 -428.35476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.70427 242.58228 -1245.28655 293.79773 AVER PROP> 21.26609 -1000.34489 249.66127 2.35938 252.91805 AVER INTERN> 80.51047 111.05387 0.00000 37.36782 35.04377 AVER EXTERN> -175.47792 -1189.10699 0.00000 -144.67757 0.00000 AVER PRESS> 0.00000 -168.61203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1040.00000 0.35121 8.24131 8.46089 9.98126 FLUC PROP> 0.62745 0.06663 8.05333 0.38044 286.01380 FLUC INTERN> 6.38867 7.11772 0.00000 4.40473 4.16635 FLUC EXTERN> 7.35496 8.72621 0.00000 3.29314 0.00000 FLUC PRESS> 0.00000 190.67587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04772487E-04 1.04772487E-04 E AT STEP 0 : -1000.3973 -1000.3973 CORR. COEFFICIENT : 0.45393744 0.45393744 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.44305 248.72079 -1252.16384 301.23224 DYNA PROP> 20.30191 -1003.69320 255.11385 -0.25015 642.53213 DYNA INTERN> 83.79932 98.89902 0.00000 43.24825 36.65094 DYNA EXTERN> -192.84183 -1175.97968 0.00000 -145.93987 0.00000 DYNA PRESS> 0.00000 -428.35476 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 -1002.73034 243.81337 -1246.54371 295.28873 DYNA PROP> 20.78899 -1000.33245 250.67727 2.39789 112.04128 DYNA INTERN> 72.07687 119.84742 0.00000 38.90038 36.59959 DYNA EXTERN> -173.84300 -1192.73185 0.00000 -147.39313 0.00000 DYNA PRESS> 0.00000 -74.69419 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 -1002.72155 239.35440 -1242.07596 289.88836 DYNA PROP> 21.26843 -1000.31532 246.46139 2.40623 141.65798 DYNA INTERN> 73.07331 122.75181 0.00000 38.57799 35.96938 DYNA EXTERN> -175.65804 -1189.68114 0.00000 -147.10928 0.00000 DYNA PRESS> 0.00000 -94.43866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.72155 239.35440 -1242.07596 289.88836 DYNA PROP> 21.26843 -1000.76771 246.46139 1.95385 141.65798 DYNA INTERN> 73.07331 122.75181 0.00000 38.57799 35.96938 DYNA EXTERN> -175.65804 -1189.68114 0.00000 -147.10928 0.00000 DYNA PRESS> 0.00000 -94.43866 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 -1002.15492 233.27105 -1235.42597 282.52066 DYNA PROP> 22.08787 -1000.35583 240.86460 1.79909 58.33535 DYNA INTERN> 86.63498 111.55484 0.00000 40.44557 40.99689 DYNA EXTERN> -173.69105 -1191.95207 0.00000 -149.41514 0.00000 DYNA PRESS> 0.00000 -38.89023 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 -1002.24589 233.92178 -1236.16768 283.30878 DYNA PROP> 22.16237 -1000.21068 241.42326 2.03521 444.54864 DYNA INTERN> 89.45329 104.04545 0.00000 43.76348 34.48026 DYNA EXTERN> -170.13725 -1186.87865 0.00000 -150.89426 0.00000 DYNA PRESS> 0.00000 -296.36576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.24589 233.92178 -1236.16768 283.30878 DYNA PROP> 22.16237 -998.02543 241.42326 4.22046 444.54864 DYNA INTERN> 89.45329 104.04545 0.00000 43.76348 34.48026 DYNA EXTERN> -170.13725 -1186.87865 0.00000 -150.89426 0.00000 DYNA PRESS> 0.00000 -296.36576 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 -1002.61981 249.21749 -1251.83730 301.83380 DYNA PROP> 20.87245 -1000.11132 256.20266 2.50849 44.89217 DYNA INTERN> 75.65861 110.25469 0.00000 37.52194 41.42216 DYNA EXTERN> -176.43045 -1193.47569 0.00000 -146.78856 0.00000 DYNA PRESS> 0.00000 -29.92811 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 -1002.16290 244.36969 -1246.53259 295.96251 DYNA PROP> 21.91871 -1000.23763 252.03761 1.92526 372.17394 DYNA INTERN> 86.49968 111.36311 0.00000 29.06746 34.65701 DYNA EXTERN> -179.21457 -1179.23861 0.00000 -149.66666 0.00000 DYNA PRESS> 0.00000 -248.11596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.16290 244.36969 -1246.53259 295.96251 DYNA PROP> 21.91871 -998.13654 252.03761 4.02635 372.17394 DYNA INTERN> 86.49968 111.36311 0.00000 29.06746 34.65701 DYNA EXTERN> -179.21457 -1179.23861 0.00000 -149.66666 0.00000 DYNA PRESS> 0.00000 -248.11596 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 -1002.51988 237.39895 -1239.91883 287.52007 DYNA PROP> 21.72476 -1000.26177 244.63796 2.25811 630.88158 DYNA INTERN> 85.55605 115.55033 0.00000 30.48341 42.09230 DYNA EXTERN> -177.41680 -1183.19802 0.00000 -152.98610 0.00000 DYNA PRESS> 0.00000 -420.58772 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 -1002.51822 235.36644 -1237.88466 285.05844 DYNA PROP> 21.01339 -1000.26028 242.58895 2.25794 352.26177 DYNA INTERN> 76.99324 111.33471 0.00000 40.79266 34.47068 DYNA EXTERN> -164.82253 -1182.19261 0.00000 -154.46081 0.00000 DYNA PRESS> 0.00000 -234.84118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.51822 235.36644 -1237.88466 285.05844 DYNA PROP> 21.01339 -999.98548 242.58895 2.53273 352.26177 DYNA INTERN> 76.99324 111.33471 0.00000 40.79266 34.47068 DYNA EXTERN> -164.82253 -1182.19261 0.00000 -154.46081 0.00000 DYNA PRESS> 0.00000 -234.84118 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 -1002.52178 242.74647 -1245.26825 293.99658 DYNA PROP> 21.47158 -1000.26958 250.05239 2.25220 213.66289 DYNA INTERN> 77.48389 111.60803 0.00000 40.58529 40.15208 DYNA EXTERN> -172.59851 -1190.36561 0.00000 -152.13341 0.00000 DYNA PRESS> 0.00000 -142.44193 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 -1002.61609 248.69677 -1251.31286 301.20315 DYNA PROP> 21.66077 -1000.24017 255.88226 2.37592 311.19000 DYNA INTERN> 84.11498 108.72200 0.00000 32.89606 28.75053 DYNA EXTERN> -174.65325 -1178.88590 0.00000 -152.25728 0.00000 DYNA PRESS> 0.00000 -207.46000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.64329 243.80364 -1246.44692 295.27695 AVER PROP> 21.31159 -1000.26700 250.93414 2.37628 258.88529 AVER INTERN> 81.02262 110.08943 0.00000 37.10562 36.47279 AVER EXTERN> -174.63724 -1186.49188 0.00000 -150.00827 0.00000 AVER PRESS> 0.00000 -172.59019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1042.00000 0.40181 8.34666 8.62576 10.10886 FLUC PROP> 0.63263 0.07223 8.08581 0.43226 233.97089 FLUC INTERN> 5.92570 7.35068 0.00000 4.03037 4.35805 FLUC EXTERN> 6.81920 6.88687 0.00000 2.66363 0.00000 FLUC PRESS> 0.00000 155.98060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.07711685E-05 8.07711685E-05 E AT STEP 0 : -1000.3074 -1000.3074 CORR. COEFFICIENT : 0.32280572 0.32280572 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.61609 248.69677 -1251.31286 301.20315 DYNA PROP> 21.66077 -1002.63588 255.88226 -0.01979 311.19000 DYNA INTERN> 84.11498 108.72200 0.00000 32.89606 28.75053 DYNA EXTERN> -174.65325 -1178.88590 0.00000 -152.25728 0.00000 DYNA PRESS> 0.00000 -207.46000 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 -1002.75161 259.54458 -1262.29619 314.34121 DYNA PROP> 21.48114 -1000.21507 266.74366 2.53654 128.12913 DYNA INTERN> 73.27990 107.87461 0.00000 32.69131 29.22354 DYNA EXTERN> -179.55311 -1173.89609 0.00000 -151.91635 0.00000 DYNA PRESS> 0.00000 -85.41942 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 -1002.63875 248.22477 -1250.86352 300.63150 DYNA PROP> 21.62711 -1000.22317 255.64007 2.41557 226.62975 DYNA INTERN> 73.78674 121.82158 0.00000 33.08037 38.53515 DYNA EXTERN> -181.17900 -1188.68540 0.00000 -148.22295 0.00000 DYNA PRESS> 0.00000 -151.08650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.63875 248.22477 -1250.86352 300.63150 DYNA PROP> 21.62711 -1002.41400 255.64007 0.22475 226.62975 DYNA INTERN> 73.78674 121.82158 0.00000 33.08037 38.53515 DYNA EXTERN> -181.17900 -1188.68540 0.00000 -148.22295 0.00000 DYNA PRESS> 0.00000 -151.08650 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 -1002.94249 249.89391 -1252.83641 302.65304 DYNA PROP> 20.88575 -1000.31407 256.94354 2.62843 482.95662 DYNA INTERN> 79.10970 106.85149 0.00000 35.76210 35.77365 DYNA EXTERN> -181.61286 -1176.66362 0.00000 -152.05685 0.00000 DYNA PRESS> 0.00000 -321.97108 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 -1003.22541 253.63610 -1256.86151 307.18530 DYNA PROP> 20.60259 -1000.31218 260.54743 2.91324 177.93550 DYNA INTERN> 72.99826 110.04391 0.00000 33.81489 30.03686 DYNA EXTERN> -164.76367 -1185.85330 0.00000 -153.13847 0.00000 DYNA PRESS> 0.00000 -118.62367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.22541 253.63610 -1256.86151 307.18530 DYNA PROP> 20.60259 -1001.22485 260.54743 2.00056 177.93550 DYNA INTERN> 72.99826 110.04391 0.00000 33.81489 30.03686 DYNA EXTERN> -164.76367 -1185.85330 0.00000 -153.13847 0.00000 DYNA PRESS> 0.00000 -118.62367 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 -1002.83496 233.98030 -1236.81526 283.37964 DYNA PROP> 21.72592 -1000.17930 241.00429 2.65567 -177.24495 DYNA INTERN> 89.00915 97.98653 0.00000 39.46298 31.77717 DYNA EXTERN> -160.65571 -1181.49617 0.00000 -152.89921 0.00000 DYNA PRESS> 0.00000 118.16330 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 -1002.22924 236.71734 -1238.94658 286.69455 DYNA PROP> 22.42080 -1000.28634 244.31201 1.94290 404.38129 DYNA INTERN> 94.42715 110.20161 0.00000 35.01659 27.95963 DYNA EXTERN> -172.79607 -1181.14494 0.00000 -152.61056 0.00000 DYNA PRESS> 0.00000 -269.58753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.22924 236.71734 -1238.94658 286.69455 DYNA PROP> 22.42080 -1001.23786 244.31201 0.99138 404.38129 DYNA INTERN> 94.42715 110.20161 0.00000 35.01659 27.95963 DYNA EXTERN> -172.79607 -1181.14494 0.00000 -152.61056 0.00000 DYNA PRESS> 0.00000 -269.58753 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 -1002.94239 254.21668 -1257.15907 307.88845 DYNA PROP> 21.06686 -1000.27729 260.98992 2.66511 318.11145 DYNA INTERN> 77.00418 106.91181 0.00000 36.97750 35.33770 DYNA EXTERN> -180.98985 -1178.66081 0.00000 -153.73960 0.00000 DYNA PRESS> 0.00000 -212.07430 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 -1001.92334 237.84900 -1239.77234 288.06513 DYNA PROP> 22.64524 -1000.31447 245.60331 1.60887 169.99650 DYNA INTERN> 88.47334 116.18565 0.00000 34.29976 39.40072 DYNA EXTERN> -178.40959 -1186.47964 0.00000 -153.24258 0.00000 DYNA PRESS> 0.00000 -113.33100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.92334 237.84900 -1239.77234 288.06513 DYNA PROP> 22.64524 -998.81387 245.60331 3.10947 169.99650 DYNA INTERN> 88.47334 116.18565 0.00000 34.29976 39.40072 DYNA EXTERN> -178.40959 -1186.47964 0.00000 -153.24258 0.00000 DYNA PRESS> 0.00000 -113.33100 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 -1002.99469 253.04380 -1256.03850 306.46795 DYNA PROP> 20.31039 -1000.27904 259.71717 2.71566 -117.66718 DYNA INTERN> 67.93350 105.01855 0.00000 43.22255 35.07160 DYNA EXTERN> -162.97571 -1192.44093 0.00000 -151.86806 0.00000 DYNA PRESS> 0.00000 78.44479 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 -1002.70355 243.90117 -1246.60473 295.39508 DYNA PROP> 20.95304 -1000.11117 250.83358 2.59238 285.08479 DYNA INTERN> 83.10600 108.20001 0.00000 41.41082 39.88468 DYNA EXTERN> -175.11033 -1193.30674 0.00000 -150.78918 0.00000 DYNA PRESS> 0.00000 -190.05653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.64819 245.45703 -1248.10521 297.27941 AVER PROP> 21.44478 -1000.24555 252.66252 2.40263 245.01181 AVER INTERN> 82.71878 110.82686 0.00000 37.50369 33.81536 AVER EXTERN> -176.93932 -1183.96909 0.00000 -152.06151 0.00000 AVER PRESS> 0.00000 -163.34121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1044.00000 0.37083 8.69247 8.92783 10.52768 FLUC PROP> 0.68174 0.06511 8.47945 0.39684 296.74239 FLUC INTERN> 6.73684 7.50637 0.00000 3.90328 4.26857 FLUC EXTERN> 8.29401 7.20963 0.00000 2.00451 0.00000 FLUC PRESS> 0.00000 197.82826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.34897426E-06 -2.34897426E-06 E AT STEP 0 : -1000.2444 -1000.2444 CORR. COEFFICIENT : -1.04147079E-02 -1.04147079E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.70355 243.90117 -1246.60473 295.39508 DYNA PROP> 20.95304 -1000.73941 250.83358 1.96414 285.08479 DYNA INTERN> 83.10600 108.20001 0.00000 41.41082 39.88468 DYNA EXTERN> -175.11033 -1193.30674 0.00000 -150.78918 0.00000 DYNA PRESS> 0.00000 -190.05653 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 -1003.08155 259.54818 -1262.62973 314.34557 DYNA PROP> 20.54563 -1000.19028 266.15020 2.89128 270.58565 DYNA INTERN> 85.06928 105.91038 0.00000 28.05628 28.09265 DYNA EXTERN> -170.65266 -1186.37736 0.00000 -152.72829 0.00000 DYNA PRESS> 0.00000 -180.39044 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 -1003.35044 257.76073 -1261.11117 312.18074 DYNA PROP> 20.23614 -1000.15476 264.25516 3.19568 -7.27629 DYNA INTERN> 80.12580 102.83342 0.00000 35.52261 29.61765 DYNA EXTERN> -173.08315 -1183.88522 0.00000 -152.24227 0.00000 DYNA PRESS> 0.00000 4.85086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.35044 257.76073 -1261.11117 312.18074 DYNA PROP> 20.23614 -1001.47726 264.25516 1.87318 -7.27629 DYNA INTERN> 80.12580 102.83342 0.00000 35.52261 29.61765 DYNA EXTERN> -173.08315 -1183.88522 0.00000 -152.24227 0.00000 DYNA PRESS> 0.00000 4.85086 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 -1003.10690 253.22191 -1256.32880 306.68366 DYNA PROP> 21.71541 -1000.24837 260.31235 2.85853 125.28727 DYNA INTERN> 83.06932 99.95515 0.00000 46.52712 35.97941 DYNA EXTERN> -176.13998 -1197.19518 0.00000 -148.52464 0.00000 DYNA PRESS> 0.00000 -83.52485 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 -1003.13195 248.27781 -1251.40975 300.69573 DYNA PROP> 21.79427 -1000.27351 255.32515 2.85844 146.19040 DYNA INTERN> 82.79045 110.43847 0.00000 40.62269 31.81977 DYNA EXTERN> -180.05362 -1189.20856 0.00000 -147.81895 0.00000 DYNA PRESS> 0.00000 -97.46027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522400 1044.80000 -1003.13195 248.27781 -1251.40975 300.69573 DYNA PROP> 21.79427 -1001.91024 255.32515 1.22171 146.19040 DYNA INTERN> 82.79045 110.43847 0.00000 40.62269 31.81977 DYNA EXTERN> -180.05362 -1189.20856 0.00000 -147.81895 0.00000 DYNA PRESS> 0.00000 -97.46027 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 -1002.52184 231.42189 -1233.94374 280.28109 DYNA PROP> 22.40696 -1000.31977 239.34907 2.20207 296.43699 DYNA INTERN> 83.40294 123.67299 0.00000 40.38685 41.27798 DYNA EXTERN> -179.43244 -1196.01855 0.00000 -147.23351 0.00000 DYNA PRESS> 0.00000 -197.62466 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 -1002.41666 242.85024 -1245.26690 294.12226 DYNA PROP> 21.62857 -1000.22972 250.37869 2.18694 113.99544 DYNA INTERN> 86.77821 99.87269 0.00000 42.09925 37.92354 DYNA EXTERN> -176.80173 -1186.07080 0.00000 -149.06806 0.00000 DYNA PRESS> 0.00000 -75.99696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41666 242.85024 -1245.26690 294.12226 DYNA PROP> 21.62857 -1001.26841 250.37869 1.14825 113.99544 DYNA INTERN> 86.77821 99.87269 0.00000 42.09925 37.92354 DYNA EXTERN> -176.80173 -1186.07080 0.00000 -149.06806 0.00000 DYNA PRESS> 0.00000 -75.99696 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 -1002.17296 237.58750 -1239.76046 287.74843 DYNA PROP> 21.82153 -1000.15749 245.38867 2.01547 -50.08278 DYNA INTERN> 77.68139 109.13143 0.00000 45.70272 31.09822 DYNA EXTERN> -159.22061 -1197.37830 0.00000 -146.77532 0.00000 DYNA PRESS> 0.00000 33.38852 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 -1002.60175 231.36700 -1233.96875 280.21461 DYNA PROP> 21.77598 -1000.11076 238.73022 2.49099 375.18063 DYNA INTERN> 92.75072 103.14872 0.00000 42.78190 31.19750 DYNA EXTERN> -168.30594 -1187.85762 0.00000 -147.68402 0.00000 DYNA PRESS> 0.00000 -250.12042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.60175 231.36700 -1233.96875 280.21461 DYNA PROP> 21.77598 -1000.66518 238.73022 1.93657 375.18063 DYNA INTERN> 92.75072 103.14872 0.00000 42.78190 31.19750 DYNA EXTERN> -168.30594 -1187.85762 0.00000 -147.68402 0.00000 DYNA PRESS> 0.00000 -250.12042 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 -1002.64808 250.69470 -1253.34278 303.62290 DYNA PROP> 21.25754 -1000.15724 258.10467 2.49083 153.13808 DYNA INTERN> 77.06723 110.51398 0.00000 32.85567 32.14816 DYNA EXTERN> -172.41619 -1186.36227 0.00000 -147.14937 0.00000 DYNA PRESS> 0.00000 -102.09206 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 -1003.10207 260.89962 -1264.00170 315.98234 DYNA PROP> 20.76751 -1000.08456 268.03611 3.01751 378.43485 DYNA INTERN> 79.35009 115.09182 0.00000 38.05287 27.98121 DYNA EXTERN> -182.24852 -1196.56746 0.00000 -145.66171 0.00000 DYNA PRESS> 0.00000 -252.28990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.67635 243.83149 -1246.50784 295.31068 AVER PROP> 21.58747 -1000.21887 251.20284 2.45748 257.41103 AVER INTERN> 83.22307 111.44188 0.00000 37.65241 33.97359 AVER EXTERN> -175.21381 -1188.33964 0.00000 -149.24533 0.00000 AVER PRESS> 0.00000 -171.60735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1046.00000 0.36574 8.53261 8.77363 10.33407 FLUC PROP> 0.59914 0.07483 8.31721 0.38888 219.91965 FLUC INTERN> 6.21137 6.80063 0.00000 4.70547 4.23938 FLUC EXTERN> 6.72907 7.08399 0.00000 2.12141 0.00000 FLUC PRESS> 0.00000 146.61310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.81948862E-05 8.81948862E-05 E AT STEP 0 : -1000.2630 -1000.2630 CORR. COEFFICIENT : 0.34022404 0.34022404 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.10207 260.89962 -1264.00170 315.98234 DYNA PROP> 20.76751 -1000.16789 268.03611 2.93418 378.43485 DYNA INTERN> 79.35009 115.09182 0.00000 38.05287 27.98121 DYNA EXTERN> -182.24852 -1196.56746 0.00000 -145.66171 0.00000 DYNA PRESS> 0.00000 -252.28990 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 -1002.44693 250.56601 -1253.01293 303.46703 DYNA PROP> 22.18374 -1000.36976 258.07833 2.07717 553.03222 DYNA INTERN> 83.92589 110.95721 0.00000 37.67573 36.66843 DYNA EXTERN> -192.39140 -1184.27443 0.00000 -145.57437 0.00000 DYNA PRESS> 0.00000 -368.68814 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 -1002.53964 236.51970 -1239.05934 286.45518 DYNA PROP> 22.37761 -1000.36908 244.12157 2.17056 193.85855 DYNA INTERN> 89.59249 111.48918 0.00000 40.76576 34.36898 DYNA EXTERN> -190.04871 -1177.66015 0.00000 -147.56690 0.00000 DYNA PRESS> 0.00000 -129.23903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.53964 236.51970 -1239.05934 286.45518 DYNA PROP> 22.37761 -1000.42443 244.12157 2.11521 193.85855 DYNA INTERN> 89.59249 111.48918 0.00000 40.76576 34.36898 DYNA EXTERN> -190.04871 -1177.66015 0.00000 -147.56690 0.00000 DYNA PRESS> 0.00000 -129.23903 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 -1002.63623 244.14724 -1246.78347 295.69309 DYNA PROP> 21.59404 -1000.36831 251.56617 2.26792 293.76616 DYNA INTERN> 80.20373 105.73656 0.00000 33.79350 32.66369 DYNA EXTERN> -177.99322 -1172.28400 0.00000 -148.90373 0.00000 DYNA PRESS> 0.00000 -195.84411 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 -1002.74518 244.75176 -1247.49694 296.42525 DYNA PROP> 21.28380 -1000.23216 251.99997 2.51302 319.27462 DYNA INTERN> 88.06215 102.08207 0.00000 38.05562 35.14087 DYNA EXTERN> -167.05630 -1197.77520 0.00000 -146.00616 0.00000 DYNA PRESS> 0.00000 -212.84975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74518 244.75176 -1247.49694 296.42525 DYNA PROP> 21.28380 -999.03644 251.99997 3.70874 319.27462 DYNA INTERN> 88.06215 102.08207 0.00000 38.05562 35.14087 DYNA EXTERN> -167.05630 -1197.77520 0.00000 -146.00616 0.00000 DYNA PRESS> 0.00000 -212.84975 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 -1003.14066 244.75909 -1247.89975 296.43412 DYNA PROP> 20.87076 -1000.24769 251.59830 2.89297 325.76989 DYNA INTERN> 80.85495 115.36088 0.00000 31.19240 32.78807 DYNA EXTERN> -172.45564 -1193.75716 0.00000 -141.88326 0.00000 DYNA PRESS> 0.00000 -217.17992 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 -1002.76215 255.83327 -1258.59542 309.84635 DYNA PROP> 21.38237 -1000.08145 263.03146 2.68070 553.12020 DYNA INTERN> 81.60374 113.02627 0.00000 34.63501 33.40217 DYNA EXTERN> -194.20980 -1185.41496 0.00000 -141.63784 0.00000 DYNA PRESS> 0.00000 -368.74680 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> 523600 1047.20000 -1002.76215 255.83327 -1258.59542 309.84635 DYNA PROP> 21.38237 -999.51386 263.03146 3.24829 553.12020 DYNA INTERN> 81.60374 113.02627 0.00000 34.63501 33.40217 DYNA EXTERN> -194.20980 -1185.41496 0.00000 -141.63784 0.00000 DYNA PRESS> 0.00000 -368.74680 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 -1002.57696 242.25229 -1244.82925 293.39807 DYNA PROP> 21.63552 -1000.14109 249.74340 2.43587 67.06805 DYNA INTERN> 82.80865 117.39750 0.00000 34.24765 31.49054 DYNA EXTERN> -171.89870 -1195.16971 0.00000 -143.70519 0.00000 DYNA PRESS> 0.00000 -44.71203 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 -1003.31884 254.67373 -1257.99257 308.44200 DYNA PROP> 20.90044 -1000.08907 261.59492 3.22977 319.04841 DYNA INTERN> 81.32055 113.43269 0.00000 35.61973 30.87528 DYNA EXTERN> -175.39364 -1198.50803 0.00000 -145.33915 0.00000 DYNA PRESS> 0.00000 -212.69894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.31884 254.67373 -1257.99257 308.44200 DYNA PROP> 20.90044 -1003.59883 261.59492 -0.27999 319.04841 DYNA INTERN> 81.32055 113.43269 0.00000 35.61973 30.87528 DYNA EXTERN> -175.39364 -1198.50803 0.00000 -145.33915 0.00000 DYNA PRESS> 0.00000 -212.69894 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 -1002.69305 246.49379 -1249.18683 298.53506 DYNA PROP> 21.53870 -1000.15602 253.88637 2.53703 -61.17806 DYNA INTERN> 74.37251 111.37627 0.00000 50.40690 28.39375 DYNA EXTERN> -194.05013 -1172.38675 0.00000 -147.29938 0.00000 DYNA PRESS> 0.00000 40.78538 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 -1002.44373 249.23107 -1251.67480 301.85025 DYNA PROP> 21.17117 -1000.14855 256.89845 2.29518 246.30239 DYNA INTERN> 68.72140 118.89662 0.00000 45.11255 25.24466 DYNA EXTERN> -182.81059 -1177.73455 0.00000 -149.10488 0.00000 DYNA PRESS> 0.00000 -164.20159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.66467 243.75979 -1246.42446 295.22384 AVER PROP> 21.61318 -1000.20077 251.15411 2.46390 243.23981 AVER INTERN> 82.26657 111.89120 0.00000 38.59844 33.05497 AVER EXTERN> -178.73437 -1188.03150 0.00000 -145.46977 0.00000 AVER PRESS> 0.00000 -162.15987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1048.00000 0.43314 8.20799 8.49554 9.94091 FLUC PROP> 0.67360 0.09876 7.91773 0.46733 224.11362 FLUC INTERN> 6.06967 6.49761 0.00000 4.49317 3.42893 FLUC EXTERN> 6.28014 7.85748 0.00000 2.33483 0.00000 FLUC PRESS> 0.00000 149.40908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08393643E-04 2.08393643E-04 E AT STEP 0 : -1000.3051 -1000.3051 CORR. COEFFICIENT : 0.60911334 0.60911334 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.44373 249.23107 -1251.67480 301.85025 DYNA PROP> 21.17117 -1000.74963 256.89845 1.69410 246.30239 DYNA INTERN> 68.72140 118.89662 0.00000 45.11255 25.24466 DYNA EXTERN> -182.81059 -1177.73455 0.00000 -149.10488 0.00000 DYNA PRESS> 0.00000 -164.20159 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 -1002.03878 239.87067 -1241.90945 290.51363 DYNA PROP> 23.03810 -1000.16964 248.03610 1.86914 178.11924 DYNA INTERN> 93.96637 96.70718 0.00000 48.17662 31.52184 DYNA EXTERN> -169.85855 -1190.55719 0.00000 -151.86572 0.00000 DYNA PRESS> 0.00000 -118.74616 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 -1003.86175 265.94499 -1269.80674 322.09291 DYNA PROP> 19.63460 -1000.01014 272.43491 3.85161 454.70611 DYNA INTERN> 63.25666 100.19858 0.00000 39.97573 34.91824 DYNA EXTERN> -179.71431 -1175.73654 0.00000 -152.70510 0.00000 DYNA PRESS> 0.00000 -303.13741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.86175 265.94499 -1269.80674 322.09291 DYNA PROP> 19.63460 -1000.57807 272.43491 3.28368 454.70611 DYNA INTERN> 63.25666 100.19858 0.00000 39.97573 34.91824 DYNA EXTERN> -179.71431 -1175.73654 0.00000 -152.70510 0.00000 DYNA PRESS> 0.00000 -303.13741 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 -1002.58053 240.58215 -1243.16267 291.37531 DYNA PROP> 22.59795 -1000.24383 248.38455 2.33670 183.60961 DYNA INTERN> 83.28918 111.46806 0.00000 41.83885 36.60764 DYNA EXTERN> -191.32306 -1170.25588 0.00000 -154.78747 0.00000 DYNA PRESS> 0.00000 -122.40641 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 -1002.88123 250.53365 -1253.41489 303.42784 DYNA PROP> 21.81719 -1000.19094 257.86547 2.69030 156.78408 DYNA INTERN> 78.92890 111.03227 0.00000 39.63046 25.61784 DYNA EXTERN> -171.68315 -1184.87332 0.00000 -152.06789 0.00000 DYNA PRESS> 0.00000 -104.52272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.88123 250.53365 -1253.41489 303.42784 DYNA PROP> 21.81719 -999.64359 257.86547 3.23764 156.78408 DYNA INTERN> 78.92890 111.03227 0.00000 39.63046 25.61784 DYNA EXTERN> -171.68315 -1184.87332 0.00000 -152.06789 0.00000 DYNA PRESS> 0.00000 -104.52272 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 -1002.23928 242.95625 -1245.19553 294.25066 DYNA PROP> 21.50516 -1000.14333 250.58012 2.09594 -266.94997 DYNA INTERN> 76.62797 107.10798 0.00000 42.19179 35.69287 DYNA EXTERN> -166.61786 -1191.76594 0.00000 -148.43234 0.00000 DYNA PRESS> 0.00000 177.96665 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 -1002.74469 243.05866 -1245.80334 294.37468 DYNA PROP> 21.24654 -1000.06918 250.20720 2.67551 635.78263 DYNA INTERN> 78.67555 106.93620 0.00000 43.13496 40.98241 DYNA EXTERN> -180.59195 -1181.53317 0.00000 -153.40734 0.00000 DYNA PRESS> 0.00000 -423.85508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74469 243.05866 -1245.80334 294.37468 DYNA PROP> 21.24654 -1000.25800 250.20720 2.48669 635.78263 DYNA INTERN> 78.67555 106.93620 0.00000 43.13496 40.98241 DYNA EXTERN> -180.59195 -1181.53317 0.00000 -153.40734 0.00000 DYNA PRESS> 0.00000 -423.85508 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 -1003.32244 255.94094 -1259.26338 309.97675 DYNA PROP> 19.93330 -1000.00061 262.39111 3.32183 179.16268 DYNA INTERN> 71.83783 100.93270 0.00000 50.50625 33.01541 DYNA EXTERN> -178.60337 -1183.93529 0.00000 -153.01691 0.00000 DYNA PRESS> 0.00000 -119.44179 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 -1002.96602 253.34685 -1256.31287 306.83499 DYNA PROP> 20.58739 -1000.17472 260.34504 2.79130 -41.42892 DYNA INTERN> 74.36233 110.11461 0.00000 39.17718 36.53123 DYNA EXTERN> -174.15653 -1188.79112 0.00000 -153.55058 0.00000 DYNA PRESS> 0.00000 27.61928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.96602 253.34685 -1256.31287 306.83499 DYNA PROP> 20.58739 -1001.65642 260.34504 1.30960 -41.42892 DYNA INTERN> 74.36233 110.11461 0.00000 39.17718 36.53123 DYNA EXTERN> -174.15653 -1188.79112 0.00000 -153.55058 0.00000 DYNA PRESS> 0.00000 27.61928 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 -1002.77688 247.63678 -1250.41366 299.91937 DYNA PROP> 21.06587 -1000.14355 254.85070 2.63333 336.68658 DYNA INTERN> 77.70410 121.32334 0.00000 33.68777 33.40681 DYNA EXTERN> -180.84274 -1181.10654 0.00000 -154.58640 0.00000 DYNA PRESS> 0.00000 -224.45772 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 -1002.42553 256.10909 -1258.53462 310.18040 DYNA PROP> 22.12328 -1000.14282 263.80184 2.28271 529.50410 DYNA INTERN> 80.55858 104.61502 0.00000 36.94456 30.65938 DYNA EXTERN> -174.33066 -1181.15462 0.00000 -155.82689 0.00000 DYNA PRESS> 0.00000 -353.00274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.63050 242.57998 -1245.21049 293.79494 AVER PROP> 21.58092 -1000.14946 250.01985 2.48105 256.97702 AVER INTERN> 79.80023 111.44361 0.00000 41.46250 33.09529 AVER EXTERN> -176.52497 -1181.60808 0.00000 -152.87906 0.00000 AVER PRESS> 0.00000 -171.31801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1050.00000 0.43410 8.60279 8.90794 10.41906 FLUC PROP> 0.73110 0.06909 8.34737 0.46710 273.43638 FLUC INTERN> 6.37821 6.93090 0.00000 4.18656 3.67113 FLUC EXTERN> 6.98362 6.75131 0.00000 1.95868 0.00000 FLUC PRESS> 0.00000 182.29092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02590158E-05 3.02590158E-05 E AT STEP 0 : -1000.1646 -1000.1646 CORR. COEFFICIENT : 0.12643436 0.12643436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.42553 256.10909 -1258.53462 310.18040 DYNA PROP> 22.12328 -997.40111 263.80184 5.02442 529.50410 DYNA INTERN> 80.55858 104.61502 0.00000 36.94456 30.65938 DYNA EXTERN> -174.33066 -1181.15462 0.00000 -155.82689 0.00000 DYNA PRESS> 0.00000 -353.00274 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 -1002.10660 231.48423 -1233.59084 280.35660 DYNA PROP> 22.39218 -1000.16527 239.39515 1.94134 62.82781 DYNA INTERN> 81.60282 116.61465 0.00000 46.54690 32.34580 DYNA EXTERN> -173.35047 -1183.55204 0.00000 -153.79849 0.00000 DYNA PRESS> 0.00000 -41.88521 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 -1003.07229 242.22700 -1245.29930 293.36745 DYNA PROP> 20.89602 -1000.12849 249.33759 2.94380 478.52739 DYNA INTERN> 78.95031 113.81210 0.00000 41.98511 31.76999 DYNA EXTERN> -175.09805 -1185.89065 0.00000 -150.82810 0.00000 DYNA PRESS> 0.00000 -319.01826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.07229 242.22700 -1245.29930 293.36745 DYNA PROP> 20.89602 -997.50313 249.33759 5.56917 478.52739 DYNA INTERN> 78.95031 113.81210 0.00000 41.98511 31.76999 DYNA EXTERN> -175.09805 -1185.89065 0.00000 -150.82810 0.00000 DYNA PRESS> 0.00000 -319.01826 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 -1003.01553 252.28468 -1255.30021 305.54856 DYNA PROP> 20.54134 -1000.12976 259.13377 2.88577 70.10394 DYNA INTERN> 80.01546 105.80250 0.00000 36.66402 31.13430 DYNA EXTERN> -168.52560 -1192.20431 0.00000 -148.18657 0.00000 DYNA PRESS> 0.00000 -46.73596 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 -1002.38343 243.11978 -1245.50321 294.44870 DYNA PROP> 22.13247 -1000.26234 250.61092 2.12109 446.39093 DYNA INTERN> 91.02731 112.26715 0.00000 33.92080 33.79258 DYNA EXTERN> -178.42670 -1188.18007 0.00000 -149.90429 0.00000 DYNA PRESS> 0.00000 -297.59395 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> 525400 1050.80000 -1002.38343 243.11978 -1245.50321 294.44870 DYNA PROP> 22.13247 -999.85487 250.61092 2.52856 446.39093 DYNA INTERN> 91.02731 112.26715 0.00000 33.92080 33.79258 DYNA EXTERN> -178.42670 -1188.18007 0.00000 -149.90429 0.00000 DYNA PRESS> 0.00000 -297.59395 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 -1002.74633 242.64855 -1245.39488 293.87800 DYNA PROP> 21.10527 -1000.27870 249.99378 2.46763 456.33072 DYNA INTERN> 74.90231 123.24575 0.00000 35.40290 31.97648 DYNA EXTERN> -168.52405 -1190.12978 0.00000 -152.26850 0.00000 DYNA PRESS> 0.00000 -304.22048 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 -1001.97372 238.87688 -1240.85060 289.31003 DYNA PROP> 21.69275 -1000.31976 246.68708 1.65396 254.90881 DYNA INTERN> 80.76444 119.60595 0.00000 30.32879 41.83781 DYNA EXTERN> -181.45403 -1180.57436 0.00000 -151.35919 0.00000 DYNA PRESS> 0.00000 -169.93921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.97372 238.87688 -1240.85060 289.31003 DYNA PROP> 21.69275 -999.64500 246.68708 2.32872 254.90881 DYNA INTERN> 80.76444 119.60595 0.00000 30.32879 41.83781 DYNA EXTERN> -181.45403 -1180.57436 0.00000 -151.35919 0.00000 DYNA PRESS> 0.00000 -169.93921 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 -1002.52548 232.57785 -1235.10333 281.68110 DYNA PROP> 20.75104 -1000.22682 239.82398 2.29866 -70.59581 DYNA INTERN> 79.51187 120.93113 0.00000 46.93338 31.55110 DYNA EXTERN> -171.44392 -1191.62527 0.00000 -150.96160 0.00000 DYNA PRESS> 0.00000 47.06387 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 -1001.75821 233.62553 -1235.38374 282.94997 DYNA PROP> 21.07322 -1000.14004 241.29884 1.61817 538.61665 DYNA INTERN> 71.45896 124.57858 0.00000 42.42987 33.18702 DYNA EXTERN> -179.17166 -1176.34774 0.00000 -151.51876 0.00000 DYNA PRESS> 0.00000 -359.07777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.75821 233.62553 -1235.38374 282.94997 DYNA PROP> 21.07322 -996.61760 241.29884 5.14061 538.61665 DYNA INTERN> 71.45896 124.57858 0.00000 42.42987 33.18702 DYNA EXTERN> -179.17166 -1176.34774 0.00000 -151.51876 0.00000 DYNA PRESS> 0.00000 -359.07777 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 -1002.21023 239.16172 -1241.37195 289.65499 DYNA PROP> 21.90880 -1000.07860 246.66213 2.13163 461.22930 DYNA INTERN> 86.95046 102.50526 0.00000 47.45424 35.18142 DYNA EXTERN> -181.27244 -1179.91976 0.00000 -152.27113 0.00000 DYNA PRESS> 0.00000 -307.48620 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 -1002.25359 234.23839 -1236.49198 283.69223 DYNA PROP> 21.71480 -1000.09908 241.43866 2.15451 392.55499 DYNA INTERN> 81.54293 115.68940 0.00000 53.96031 36.02893 DYNA EXTERN> -170.14927 -1202.14879 0.00000 -151.41549 0.00000 DYNA PRESS> 0.00000 -261.70333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.58699 242.55932 -1245.14631 293.76992 AVER PROP> 21.13718 -1000.16862 249.81556 2.41837 253.63316 AVER INTERN> 78.51485 114.48611 0.00000 40.09055 32.96548 AVER EXTERN> -175.12590 -1184.86156 0.00000 -151.21584 0.00000 AVER PRESS> 0.00000 -169.08877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1052.00000 0.43102 8.36589 8.65892 10.13215 FLUC PROP> 0.70179 0.07634 8.11031 0.46497 255.04147 FLUC INTERN> 6.26203 7.05294 0.00000 4.96509 3.92086 FLUC EXTERN> 7.03833 7.13031 0.00000 2.03234 0.00000 FLUC PRESS> 0.00000 170.02764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.16625161E-05 4.16625161E-05 E AT STEP 0 : -1000.1895 -1000.1895 CORR. COEFFICIENT : 0.15754534 0.15754534 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.25359 234.23839 -1236.49198 283.69223 DYNA PROP> 21.71480 -998.84931 241.43866 3.40428 392.55499 DYNA INTERN> 81.54293 115.68940 0.00000 53.96031 36.02893 DYNA EXTERN> -170.14927 -1202.14879 0.00000 -151.41549 0.00000 DYNA PRESS> 0.00000 -261.70333 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 -1002.74337 240.03482 -1242.77820 290.71244 DYNA PROP> 20.09269 -1000.05775 246.78135 2.68563 466.07197 DYNA INTERN> 75.73468 109.69546 0.00000 44.16064 41.18054 DYNA EXTERN> -174.72985 -1186.92186 0.00000 -151.89780 0.00000 DYNA PRESS> 0.00000 -310.71465 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 -1002.36550 244.25337 -1246.61887 295.82162 DYNA PROP> 21.22059 -1000.21688 251.24460 2.14862 184.35004 DYNA INTERN> 81.17020 99.13251 0.00000 49.32084 33.69792 DYNA EXTERN> -179.84341 -1177.35349 0.00000 -152.74344 0.00000 DYNA PRESS> 0.00000 -122.90003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526200 1052.40000 -1002.36550 244.25337 -1246.61887 295.82162 DYNA PROP> 21.22059 -1001.59816 251.24460 0.76734 184.35004 DYNA INTERN> 81.17020 99.13251 0.00000 49.32084 33.69792 DYNA EXTERN> -179.84341 -1177.35349 0.00000 -152.74344 0.00000 DYNA PRESS> 0.00000 -122.90003 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 -1003.26363 244.54718 -1247.81081 296.17747 DYNA PROP> 19.30310 -1000.04280 250.61829 3.22083 405.78966 DYNA INTERN> 64.61572 108.90550 0.00000 44.44997 44.20029 DYNA EXTERN> -171.56027 -1191.06066 0.00000 -147.36137 0.00000 DYNA PRESS> 0.00000 -270.52644 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 -1002.03943 244.23669 -1246.27612 295.80143 DYNA PROP> 20.69216 -1000.19884 251.31722 1.84059 449.02520 DYNA INTERN> 81.13781 119.46118 0.00000 38.45972 32.44574 DYNA EXTERN> -183.62716 -1188.42646 0.00000 -145.72696 0.00000 DYNA PRESS> 0.00000 -299.35013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03984 OLD TEMPERATURE - 295.8014 NEW TEMPERATURE - 319.8412 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1002946 VELOCITY : 1.57879227E-13 -4.12489842E-15 -1.94642512E-02 ANGULAR MOMENTUM : -558.93076 -425.62764 -1.47727056E-09 KINETIC ENERGY : 0.66625152 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.82340 262.45272 -1246.27612 317.86333 DYNA PROP> 20.69216 -981.45993 269.53754 2.36348 451.27356 DYNA INTERN> 81.13781 119.46118 0.00000 38.45972 32.44574 DYNA EXTERN> -183.62716 -1188.42646 0.00000 -145.72696 0.00000 DYNA PRESS> 0.00000 -300.84904 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 -984.08894 251.50660 -1235.59554 304.60621 DYNA PROP> 20.88862 -981.47773 258.38989 2.61121 -335.41595 DYNA INTERN> 77.68677 109.05097 0.00000 35.16536 37.87976 DYNA EXTERN> -159.87971 -1189.71285 0.00000 -145.78584 0.00000 DYNA PRESS> 0.00000 223.61063 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 -983.82089 233.94981 -1217.77069 283.34272 DYNA PROP> 20.99407 -981.51847 241.34238 2.30242 130.02180 DYNA INTERN> 81.10383 120.53705 0.00000 35.78868 41.79721 DYNA EXTERN> -167.90368 -1179.84344 0.00000 -149.25034 0.00000 DYNA PRESS> 0.00000 -86.68120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98112 OLD TEMPERATURE - 283.3427 NEW TEMPERATURE - 272.7454 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0783681 VELOCITY : 2.39104966E-15 3.55614501E-15 5.48108507E-03 ANGULAR MOMENTUM : 128.30583 139.49177 -7.99211655E-11 KINETIC ENERGY : 5.28318591E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69028 225.08042 -1217.77069 272.60076 DYNA PROP> 20.99407 -990.22810 232.47064 2.46218 128.85209 DYNA INTERN> 81.10383 120.53705 0.00000 35.78868 41.79721 DYNA EXTERN> -167.90368 -1179.84344 0.00000 -149.25034 0.00000 DYNA PRESS> 0.00000 -85.90139 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 -992.99430 249.25105 -1242.24535 301.87445 DYNA PROP> 21.36068 -990.68015 256.26613 2.31416 116.79446 DYNA INTERN> 88.29790 94.27810 0.00000 44.49125 39.43899 DYNA EXTERN> -174.64507 -1183.16740 0.00000 -150.93912 0.00000 DYNA PRESS> 0.00000 -77.86297 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 -993.42409 260.86054 -1254.28463 315.93501 DYNA PROP> 20.81351 -990.67263 267.41088 2.75146 302.11091 DYNA INTERN> 71.19270 103.95432 0.00000 41.19286 42.51026 DYNA EXTERN> -178.33550 -1183.18970 0.00000 -151.60957 0.00000 DYNA PRESS> 0.00000 -201.40727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526800 1053.60000 -993.42409 260.86054 -1254.28463 315.93501 DYNA PROP> 20.81351 -991.88574 267.41088 1.53835 302.11091 DYNA INTERN> 71.19270 103.95432 0.00000 41.19286 42.51026 DYNA EXTERN> -178.33550 -1183.18970 0.00000 -151.60957 0.00000 DYNA PRESS> 0.00000 -201.40727 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 -992.55432 249.90661 -1242.46094 302.66842 DYNA PROP> 20.94064 -990.63003 257.12074 1.92429 570.74842 DYNA INTERN> 77.73494 115.98612 0.00000 35.13334 44.65913 DYNA EXTERN> -192.45961 -1177.85476 0.00000 -145.66010 0.00000 DYNA PRESS> 0.00000 -380.49894 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 -992.79203 246.88059 -1239.67262 299.00352 DYNA PROP> 20.11436 -990.61108 253.52719 2.18095 164.25971 DYNA INTERN> 69.21326 131.92067 0.00000 38.06998 35.43199 DYNA EXTERN> -179.26180 -1188.75449 0.00000 -146.29224 0.00000 DYNA PRESS> 0.00000 -109.50648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.94654 245.28894 -1240.23549 297.07584 AVER PROP> 20.97307 -992.61638 252.27919 2.33017 247.36526 AVER INTERN> 78.32433 112.17618 0.00000 42.44337 35.17480 AVER EXTERN> -174.98710 -1184.67869 0.00000 -148.68837 0.00000 AVER PRESS> 0.00000 -164.91017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1054.00000 6.96194 10.01691 9.42280 12.13174 FLUC PROP> 0.63762 6.97053 9.83394 0.41172 223.44094 FLUC INTERN> 6.04998 7.04007 0.00000 4.30782 4.20581 FLUC EXTERN> 5.70914 6.15256 0.00000 2.83889 0.00000 FLUC PRESS> 0.00000 148.96063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36395251E-02 1.36395251E-02 E AT STEP 0 : -999.44296 -999.44296 CORR. COEFFICIENT : 0.56486234 0.56486234 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.79203 246.88059 -1239.67262 299.00352 DYNA PROP> 20.11436 -989.87313 253.52719 2.91890 164.25971 DYNA INTERN> 69.21326 131.92067 0.00000 38.06998 35.43199 DYNA EXTERN> -179.26180 -1188.75449 0.00000 -146.29224 0.00000 DYNA PRESS> 0.00000 -109.50648 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 -992.55251 243.40918 -1235.96169 294.79921 DYNA PROP> 20.95882 -990.53582 250.37183 2.01670 54.24548 DYNA INTERN> 81.47558 114.72855 0.00000 35.43876 40.40581 DYNA EXTERN> -182.16669 -1181.19055 0.00000 -144.65315 0.00000 DYNA PRESS> 0.00000 -36.16365 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 -992.78597 248.23148 -1241.01745 300.63962 DYNA PROP> 20.87737 -990.52902 254.83353 2.25695 16.23259 DYNA INTERN> 75.05782 113.49035 0.00000 40.93115 32.25117 DYNA EXTERN> -167.62082 -1189.82705 0.00000 -145.30008 0.00000 DYNA PRESS> 0.00000 -10.82173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.78597 248.23148 -1241.01745 300.63962 DYNA PROP> 20.87737 -990.14359 254.83353 2.64239 16.23259 DYNA INTERN> 75.05782 113.49035 0.00000 40.93115 32.25117 DYNA EXTERN> -167.62082 -1189.82705 0.00000 -145.30008 0.00000 DYNA PRESS> 0.00000 -10.82173 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 -992.27226 238.00399 -1230.27625 288.25284 DYNA PROP> 22.10182 -990.58661 245.34372 1.68565 182.14648 DYNA INTERN> 96.37244 118.51964 0.00000 40.86300 44.14769 DYNA EXTERN> -184.80217 -1198.68660 0.00000 -146.69024 0.00000 DYNA PRESS> 0.00000 -121.43099 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 -992.91861 259.67012 -1252.58873 314.49326 DYNA PROP> 21.06488 -990.60169 266.57818 2.31692 775.34189 DYNA INTERN> 82.69050 99.87084 0.00000 40.09225 35.54015 DYNA EXTERN> -181.06039 -1181.95552 0.00000 -147.76655 0.00000 DYNA PRESS> 0.00000 -516.89459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98966 OLD TEMPERATURE - 314.4933 NEW TEMPERATURE - 308.0221 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8541841 VELOCITY : 1.59629743E-14 1.45658700E-14 1.12790144E-02 ANGULAR MOMENTUM : 196.85935 242.19275 -1.77514977E-10 KINETIC ENERGY : 0.22372015 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66405 253.92468 -1252.58873 307.53480 DYNA PROP> 21.06488 -996.36337 260.83124 2.30068 774.66368 DYNA INTERN> 82.69050 99.87084 0.00000 40.09225 35.54015 DYNA EXTERN> -181.06039 -1181.95552 0.00000 -147.76655 0.00000 DYNA PRESS> 0.00000 -516.44245 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 -998.20874 231.18549 -1229.39423 279.99477 DYNA PROP> 21.87406 -996.49396 238.70059 1.71478 597.29782 DYNA INTERN> 86.50481 112.70767 0.00000 42.66557 35.79123 DYNA EXTERN> -171.46476 -1186.89331 0.00000 -148.70543 0.00000 DYNA PRESS> 0.00000 -398.19855 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 -998.49342 234.34520 -1232.83862 283.82159 DYNA PROP> 21.37931 -996.41672 241.51047 2.07669 86.22488 DYNA INTERN> 77.28428 118.72750 0.00000 40.59348 31.63157 DYNA EXTERN> -166.87685 -1187.32661 0.00000 -146.87199 0.00000 DYNA PRESS> 0.00000 -57.48325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49342 234.34520 -1232.83862 283.82159 DYNA PROP> 21.37931 -994.87076 241.51047 3.62266 86.22488 DYNA INTERN> 77.28428 118.72750 0.00000 40.59348 31.63157 DYNA EXTERN> -166.87685 -1187.32661 0.00000 -146.87199 0.00000 DYNA PRESS> 0.00000 -57.48325 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 -999.10043 251.14648 -1250.24691 304.17005 DYNA PROP> 19.55130 -996.43084 257.55906 2.66959 -33.65098 DYNA INTERN> 65.64928 112.94668 0.00000 40.04726 39.28917 DYNA EXTERN> -171.86107 -1190.41661 0.00000 -145.90163 0.00000 DYNA PRESS> 0.00000 22.43399 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 -998.34713 230.47005 -1228.81718 279.12829 DYNA PROP> 21.76710 -996.49569 237.85607 1.85143 245.57109 DYNA INTERN> 84.59907 118.95738 0.00000 41.22968 39.15456 DYNA EXTERN> -171.75782 -1193.19801 0.00000 -147.80203 0.00000 DYNA PRESS> 0.00000 -163.71406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.34713 230.47005 -1228.81718 279.12829 DYNA PROP> 21.76710 -996.73865 237.85607 1.60847 245.57109 DYNA INTERN> 84.59907 118.95738 0.00000 41.22968 39.15456 DYNA EXTERN> -171.75782 -1193.19801 0.00000 -147.80203 0.00000 DYNA PRESS> 0.00000 -163.71406 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 -998.85032 237.62053 -1236.47084 287.78842 DYNA PROP> 20.95757 -996.44225 244.51031 2.40807 -124.00248 DYNA INTERN> 78.84711 110.42223 0.00000 39.31346 38.98666 DYNA EXTERN> -162.68366 -1190.04771 0.00000 -151.30893 0.00000 DYNA PRESS> 0.00000 82.66832 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 -998.90806 246.13143 -1245.03949 298.09620 DYNA PROP> 20.79169 -996.39664 252.88232 2.51141 301.48841 DYNA INTERN> 88.75540 106.44349 0.00000 41.39698 33.22792 DYNA EXTERN> -173.91275 -1187.56896 0.00000 -153.38157 0.00000 DYNA PRESS> 0.00000 -200.99227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.38386 246.27747 -1242.66133 298.27307 AVER PROP> 20.91926 -994.10392 253.11567 2.27993 252.57524 AVER INTERN> 80.03879 111.47474 0.00000 38.64580 37.06361 AVER EXTERN> -173.96676 -1188.63371 0.00000 -147.28380 0.00000 AVER PRESS> 0.00000 -168.38349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1056.00000 2.93581 8.93949 8.72659 10.82684 FLUC PROP> 0.63165 2.89272 8.71544 0.39264 268.74463 FLUC INTERN> 6.87206 7.04071 0.00000 3.73241 3.97454 FLUC EXTERN> 5.77347 5.40252 0.00000 2.45684 0.00000 FLUC PRESS> 0.00000 179.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.51614971E-03 -8.51614971E-03 E AT STEP 0 : -989.84159 -989.84159 CORR. COEFFICIENT : -0.84985634 -0.84985634 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.90806 246.13143 -1245.03949 298.09620 DYNA PROP> 20.79169 -994.62682 252.88232 4.28124 301.48841 DYNA INTERN> 88.75540 106.44349 0.00000 41.39698 33.22792 DYNA EXTERN> -173.91275 -1187.56896 0.00000 -153.38157 0.00000 DYNA PRESS> 0.00000 -200.99227 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 -998.94820 252.60572 -1251.55392 305.93738 DYNA PROP> 20.14590 -996.42761 259.05327 2.52059 421.31489 DYNA INTERN> 68.37574 111.30218 0.00000 44.94833 35.75953 DYNA EXTERN> -173.95357 -1183.29749 0.00000 -154.68863 0.00000 DYNA PRESS> 0.00000 -280.87659 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 -997.85015 247.98111 -1245.83126 300.33639 DYNA PROP> 21.82619 -996.33484 255.37962 1.51531 476.05201 DYNA INTERN> 85.85940 118.72392 0.00000 41.37524 33.35826 DYNA EXTERN> -178.16787 -1195.95521 0.00000 -151.02500 0.00000 DYNA PRESS> 0.00000 -317.36801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85015 247.98111 -1245.83126 300.33639 DYNA PROP> 21.82619 -994.84830 255.37962 3.00185 476.05201 DYNA INTERN> 85.85940 118.72392 0.00000 41.37524 33.35826 DYNA EXTERN> -178.16787 -1195.95521 0.00000 -151.02500 0.00000 DYNA PRESS> 0.00000 -317.36801 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 -998.37590 232.13169 -1230.50759 281.14075 DYNA PROP> 20.90731 -996.25866 239.17344 2.11723 482.56724 DYNA INTERN> 77.84350 124.70169 0.00000 37.99243 35.58821 DYNA EXTERN> -177.33831 -1180.17829 0.00000 -149.11682 0.00000 DYNA PRESS> 0.00000 -321.71149 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 -998.37915 244.45784 -1242.83700 296.06927 DYNA PROP> 21.25223 -996.31249 251.55027 2.06667 145.12106 DYNA INTERN> 85.86399 105.07047 0.00000 39.06315 36.42923 DYNA EXTERN> -178.79783 -1180.90707 0.00000 -149.55894 0.00000 DYNA PRESS> 0.00000 -96.74737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37915 244.45784 -1242.83700 296.06927 DYNA PROP> 21.25223 -997.76836 251.55027 0.61079 145.12106 DYNA INTERN> 85.86399 105.07047 0.00000 39.06315 36.42923 DYNA EXTERN> -178.79783 -1180.90707 0.00000 -149.55894 0.00000 DYNA PRESS> 0.00000 -96.74737 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 -998.33400 246.47555 -1244.80955 298.51297 DYNA PROP> 21.35447 -996.36397 253.80654 1.97003 79.62676 DYNA INTERN> 75.19139 112.66928 0.00000 44.10130 32.84224 DYNA EXTERN> -174.72832 -1184.77809 0.00000 -150.10735 0.00000 DYNA PRESS> 0.00000 -53.08450 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 -998.88504 251.04431 -1249.92935 304.04631 DYNA PROP> 20.67907 -996.47214 258.00488 2.41290 17.44288 DYNA INTERN> 78.10867 107.79809 0.00000 43.59092 34.19725 DYNA EXTERN> -168.11660 -1193.38869 0.00000 -152.11899 0.00000 DYNA PRESS> 0.00000 -11.62859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.88504 251.04431 -1249.92935 304.04631 DYNA PROP> 20.67907 -996.83002 258.00488 2.05502 17.44288 DYNA INTERN> 78.10867 107.79809 0.00000 43.59092 34.19725 DYNA EXTERN> -168.11660 -1193.38869 0.00000 -152.11899 0.00000 DYNA PRESS> 0.00000 -11.62859 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 -998.38339 243.15750 -1241.54089 294.49440 DYNA PROP> 21.74551 -996.63944 250.66675 1.74395 112.82741 DYNA INTERN> 83.12507 112.01628 0.00000 45.57632 38.36240 DYNA EXTERN> -177.28521 -1190.20480 0.00000 -153.13095 0.00000 DYNA PRESS> 0.00000 -75.21827 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 -998.76338 245.01615 -1243.77952 296.74545 DYNA PROP> 20.54506 -996.53489 251.84275 2.22848 324.68525 DYNA INTERN> 79.19776 111.17789 0.00000 39.44722 41.96422 DYNA EXTERN> -190.32034 -1173.46120 0.00000 -151.78508 0.00000 DYNA PRESS> 0.00000 -216.45683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.76338 245.01615 -1243.77952 296.74545 DYNA PROP> 20.54506 -996.17960 251.84275 2.58377 324.68525 DYNA INTERN> 79.19776 111.17789 0.00000 39.44722 41.96422 DYNA EXTERN> -190.32034 -1173.46120 0.00000 -151.78508 0.00000 DYNA PRESS> 0.00000 -216.45683 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 -998.85866 239.53975 -1238.39840 290.11284 DYNA PROP> 20.80216 -996.53704 246.17774 2.32161 71.66789 DYNA INTERN> 80.08551 103.55088 0.00000 38.62021 34.81156 DYNA EXTERN> -154.13741 -1190.94127 0.00000 -150.38789 0.00000 DYNA PRESS> 0.00000 -47.77859 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 -999.22510 254.49326 -1253.71836 308.22342 DYNA PROP> 19.38551 -996.34933 260.52492 2.87577 626.36413 DYNA INTERN> 71.31852 121.16833 0.00000 33.79136 35.58564 DYNA EXTERN> -192.68784 -1172.01834 0.00000 -150.87603 0.00000 DYNA PRESS> 0.00000 -417.57609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70051 245.68127 -1244.38178 297.55100 AVER PROP> 20.78459 -996.41234 252.54580 2.28817 251.86872 AVER INTERN> 79.23060 111.57725 0.00000 39.09244 36.55114 AVER EXTERN> -174.05008 -1185.25376 0.00000 -151.52937 0.00000 AVER PRESS> 0.00000 -167.91248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1058.00000 0.37396 8.19173 8.42818 9.92122 FLUC PROP> 0.63407 0.11614 7.97131 0.38846 241.58549 FLUC INTERN> 5.73725 6.45093 0.00000 4.01885 4.49335 FLUC EXTERN> 6.90327 6.36275 0.00000 1.96692 0.00000 FLUC PRESS> 0.00000 161.05699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.09703392E-04 -2.09703392E-04 E AT STEP 0 : -996.30738 -996.30738 CORR. COEFFICIENT : -0.52124531 -0.52124531 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.22510 254.49326 -1253.71836 308.22342 DYNA PROP> 19.38551 -996.24115 260.52492 2.98395 626.36413 DYNA INTERN> 71.31852 121.16833 0.00000 33.79136 35.58564 DYNA EXTERN> -192.68784 -1172.01834 0.00000 -150.87603 0.00000 DYNA PRESS> 0.00000 -417.57609 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 -998.27311 246.22827 -1244.50138 298.21348 DYNA PROP> 21.16743 -996.44616 253.23778 1.82695 285.07948 DYNA INTERN> 80.34853 123.01079 0.00000 34.54896 38.88881 DYNA EXTERN> -178.44750 -1194.43571 0.00000 -148.41525 0.00000 DYNA PRESS> 0.00000 -190.05299 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 -998.43949 237.68503 -1236.12452 287.86654 DYNA PROP> 21.24925 -996.35829 244.65455 2.08121 712.92741 DYNA INTERN> 89.14873 117.64939 0.00000 33.12852 39.01591 DYNA EXTERN> -175.56291 -1191.75752 0.00000 -147.74664 0.00000 DYNA PRESS> 0.00000 -475.28494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43949 237.68503 -1236.12452 287.86654 DYNA PROP> 21.24925 -997.61880 244.65455 0.82069 712.92741 DYNA INTERN> 89.14873 117.64939 0.00000 33.12852 39.01591 DYNA EXTERN> -175.56291 -1191.75752 0.00000 -147.74664 0.00000 DYNA PRESS> 0.00000 -475.28494 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 -998.74653 256.53927 -1255.28580 310.70140 DYNA PROP> 20.27211 -996.28351 263.08243 2.46303 240.98628 DYNA INTERN> 72.92934 113.01041 0.00000 34.75692 37.02926 DYNA EXTERN> -174.80383 -1187.65515 0.00000 -150.55276 0.00000 DYNA PRESS> 0.00000 -160.65752 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 -998.30803 245.98893 -1244.29696 297.92361 DYNA PROP> 21.10723 -996.40973 253.04714 1.89831 -29.74851 DYNA INTERN> 75.87211 118.13938 0.00000 32.23545 43.17246 DYNA EXTERN> -180.17438 -1179.61370 0.00000 -153.92828 0.00000 DYNA PRESS> 0.00000 19.83234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.30803 245.98893 -1244.29696 297.92361 DYNA PROP> 21.10723 -997.13168 253.04714 1.17635 -29.74851 DYNA INTERN> 75.87211 118.13938 0.00000 32.23545 43.17246 DYNA EXTERN> -180.17438 -1179.61370 0.00000 -153.92828 0.00000 DYNA PRESS> 0.00000 19.83234 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 -1000.14122 269.67620 -1269.81742 326.61189 DYNA PROP> 18.41715 -996.32651 275.23872 3.81471 144.11370 DYNA INTERN> 63.28309 105.73061 0.00000 47.12344 29.75230 DYNA EXTERN> -175.20154 -1185.77880 0.00000 -154.72654 0.00000 DYNA PRESS> 0.00000 -96.07580 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 -998.50244 242.98403 -1241.48647 294.28430 DYNA PROP> 20.93607 -996.46774 250.04097 2.03470 745.54787 DYNA INTERN> 77.17876 126.24694 0.00000 39.81888 41.35501 DYNA EXTERN> -190.94784 -1180.40646 0.00000 -154.73176 0.00000 DYNA PRESS> 0.00000 -497.03191 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> 529600 1059.20000 -998.50244 242.98403 -1241.48647 294.28430 DYNA PROP> 20.93607 -997.47043 250.04097 1.03201 745.54787 DYNA INTERN> 77.17876 126.24694 0.00000 39.81888 41.35501 DYNA EXTERN> -190.94784 -1180.40646 0.00000 -154.73176 0.00000 DYNA PRESS> 0.00000 -497.03191 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 -998.51133 252.92542 -1251.43675 306.32458 DYNA PROP> 20.75554 -996.31845 259.69141 2.19288 477.09731 DYNA INTERN> 74.49769 121.30856 0.00000 35.34947 37.91471 DYNA EXTERN> -188.42406 -1181.87898 0.00000 -150.20415 0.00000 DYNA PRESS> 0.00000 -318.06487 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 -998.82940 260.41650 -1259.24590 315.39721 DYNA PROP> 19.70792 -996.18956 266.81097 2.63985 377.21266 DYNA INTERN> 71.85513 110.17171 0.00000 34.87029 32.78911 DYNA EXTERN> -171.09167 -1191.84379 0.00000 -145.99668 0.00000 DYNA PRESS> 0.00000 -251.47511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98900 OLD TEMPERATURE - 315.3972 NEW TEMPERATURE - 308.4988 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8930011 VELOCITY : -3.36758959E-14 3.18464658E-15 8.73358010E-03 ANGULAR MOMENTUM : -273.78719 -164.55791 -5.73506627E-10 KINETIC ENERGY : 0.13413664 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.87098 254.37493 -1259.24590 308.08011 DYNA PROP> 19.70792 -1002.73871 260.76810 2.13227 376.50014 DYNA INTERN> 71.85513 110.17171 0.00000 34.87029 32.78911 DYNA EXTERN> -171.09167 -1191.84379 0.00000 -145.99668 0.00000 DYNA PRESS> 0.00000 -251.00010 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 -1004.98727 242.44104 -1247.42831 293.62667 DYNA PROP> 20.27553 -1002.34981 248.92077 2.63747 378.27396 DYNA INTERN> 75.57567 104.76951 0.00000 39.71785 32.17420 DYNA EXTERN> -168.69873 -1179.14766 0.00000 -151.81915 0.00000 DYNA PRESS> 0.00000 -252.18264 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 -1004.53771 235.01586 -1239.55357 284.63383 DYNA PROP> 20.80580 -1002.45574 241.76421 2.08197 259.85095 DYNA INTERN> 86.50268 104.14727 0.00000 44.78674 28.23157 DYNA EXTERN> -171.90458 -1179.32136 0.00000 -151.99589 0.00000 DYNA PRESS> 0.00000 -173.23397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.82060 247.12000 -1246.94061 299.29348 AVER PROP> 20.61796 -997.57192 253.86854 2.24868 255.77273 AVER INTERN> 77.53664 114.74926 0.00000 37.24715 36.02365 AVER EXTERN> -176.51708 -1185.16489 0.00000 -150.81532 0.00000 AVER PRESS> 0.00000 -170.51515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1060.00000 2.44333 9.00342 8.85236 10.90428 FLUC PROP> 0.61443 2.42845 8.80660 0.38082 257.23078 FLUC INTERN> 5.91663 7.33451 0.00000 4.97876 4.31269 FLUC EXTERN> 7.11946 7.26084 0.00000 2.78792 0.00000 FLUC PRESS> 0.00000 171.48719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.77231941E-03 -5.77231941E-03 E AT STEP 0 : -994.68288 -994.68288 CORR. COEFFICIENT : -0.68616789 -0.68616789 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.53771 235.01586 -1239.55357 284.63383 DYNA PROP> 20.80580 -1002.37342 241.76421 2.16429 259.85095 DYNA INTERN> 86.50268 104.14727 0.00000 44.78674 28.23157 DYNA EXTERN> -171.90458 -1179.32136 0.00000 -151.99589 0.00000 DYNA PRESS> 0.00000 -173.23397 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 -1004.28165 243.29065 -1247.57230 294.65565 DYNA PROP> 20.90954 -1002.39819 250.32522 1.88346 396.36250 DYNA INTERN> 77.39955 116.53505 0.00000 40.18906 32.44966 DYNA EXTERN> -184.42342 -1176.88373 0.00000 -152.83848 0.00000 DYNA PRESS> 0.00000 -264.24166 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 -1004.29222 242.72131 -1247.01353 293.96611 DYNA PROP> 20.71270 -1002.37658 249.71216 1.91565 780.13622 DYNA INTERN> 83.85455 107.89315 0.00000 43.49038 35.53396 DYNA EXTERN> -182.84324 -1184.78180 0.00000 -150.16053 0.00000 DYNA PRESS> 0.00000 -520.09081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.29222 242.72131 -1247.01353 293.96611 DYNA PROP> 20.71270 -1001.57380 249.71216 2.71842 780.13622 DYNA INTERN> 83.85455 107.89315 0.00000 43.49038 35.53396 DYNA EXTERN> -182.84324 -1184.78180 0.00000 -150.16053 0.00000 DYNA PRESS> 0.00000 -520.09081 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 -1003.93927 222.35943 -1226.29869 269.30530 DYNA PROP> 20.62281 -1002.43889 229.62640 1.50038 150.19021 DYNA INTERN> 72.13268 131.34332 0.00000 39.29173 39.66785 DYNA EXTERN> -185.36503 -1171.47268 0.00000 -151.89656 0.00000 DYNA PRESS> 0.00000 -100.12681 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 -1004.86453 248.60695 -1253.47148 301.09437 DYNA PROP> 20.47255 -1002.41414 255.15625 2.45038 349.88838 DYNA INTERN> 70.87121 108.67888 0.00000 41.94558 31.15532 DYNA EXTERN> -171.33762 -1183.31799 0.00000 -151.46685 0.00000 DYNA PRESS> 0.00000 -233.25892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.86453 248.60695 -1253.47148 301.09437 DYNA PROP> 20.47255 -1003.13554 255.15625 1.72898 349.88838 DYNA INTERN> 70.87121 108.67888 0.00000 41.94558 31.15532 DYNA EXTERN> -171.33762 -1183.31799 0.00000 -151.46685 0.00000 DYNA PRESS> 0.00000 -233.25892 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 -1004.74419 252.61369 -1257.35787 305.94703 DYNA PROP> 19.92761 -1002.49560 259.11669 2.24859 -160.40526 DYNA INTERN> 73.73927 105.46386 0.00000 49.47670 29.68697 DYNA EXTERN> -180.82918 -1183.90818 0.00000 -150.98731 0.00000 DYNA PRESS> 0.00000 106.93684 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 -1004.88599 248.96567 -1253.85167 301.52882 DYNA PROP> 19.83640 -1002.49134 255.39156 2.39466 42.71953 DYNA INTERN> 73.57279 108.30646 0.00000 40.05380 34.99975 DYNA EXTERN> -180.79984 -1180.48009 0.00000 -149.50454 0.00000 DYNA PRESS> 0.00000 -28.47968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.88599 248.96567 -1253.85167 301.52882 DYNA PROP> 19.83640 -999.52638 255.39156 5.35962 42.71953 DYNA INTERN> 73.57279 108.30646 0.00000 40.05380 34.99975 DYNA EXTERN> -180.79984 -1180.48009 0.00000 -149.50454 0.00000 DYNA PRESS> 0.00000 -28.47968 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 -1005.08328 247.83599 -1252.91927 300.16064 DYNA PROP> 20.43001 -1002.54563 254.40208 2.53765 397.06461 DYNA INTERN> 81.33930 110.37498 0.00000 42.46168 26.77823 DYNA EXTERN> -183.92050 -1178.11685 0.00000 -151.83612 0.00000 DYNA PRESS> 0.00000 -264.70974 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 -1004.83712 243.49940 -1248.33652 294.90847 DYNA PROP> 20.79067 -1002.46022 250.08881 2.37690 478.62547 DYNA INTERN> 75.21232 112.65336 0.00000 39.83117 37.25805 DYNA EXTERN> -184.83701 -1176.60656 0.00000 -151.84784 0.00000 DYNA PRESS> 0.00000 -319.08364 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> 530800 1061.60000 -1004.83712 243.49940 -1248.33652 294.90847 DYNA PROP> 20.79067 -1000.45687 250.08881 4.38025 478.62547 DYNA INTERN> 75.21232 112.65336 0.00000 39.83117 37.25805 DYNA EXTERN> -184.83701 -1176.60656 0.00000 -151.84784 0.00000 DYNA PRESS> 0.00000 -319.08364 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 -1004.52186 236.13086 -1240.65272 285.98425 DYNA PROP> 21.52351 -1002.55240 243.16060 1.96947 736.74573 DYNA INTERN> 92.83237 116.29581 0.00000 33.57897 30.33933 DYNA EXTERN> -173.10419 -1189.88495 0.00000 -150.71008 0.00000 DYNA PRESS> 0.00000 -491.16382 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 -1004.60207 247.61301 -1252.21509 299.89058 DYNA PROP> 20.74826 -1002.45890 254.39489 2.14318 -15.15907 DYNA INTERN> 82.09801 107.97887 0.00000 40.75305 31.67070 DYNA EXTERN> -171.50724 -1195.32824 0.00000 -147.88023 0.00000 DYNA PRESS> 0.00000 10.10605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.67712 243.17743 -1247.85455 294.51853 AVER PROP> 20.62270 -1002.45369 249.84851 2.22343 247.21544 AVER INTERN> 77.30042 111.62880 0.00000 39.69295 34.91591 AVER EXTERN> -176.62894 -1184.17665 0.00000 -150.58705 0.00000 AVER PRESS> 0.00000 -164.81029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1062.00000 0.33375 8.34409 8.54046 10.10574 FLUC PROP> 0.58202 0.08135 8.16459 0.35505 274.33197 FLUC INTERN> 6.01404 6.65113 0.00000 3.96894 3.85547 FLUC EXTERN> 7.40908 6.89802 0.00000 1.37378 0.00000 FLUC PRESS> 0.00000 182.88798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80821704E-04 -1.80821704E-04 E AT STEP 0 : -1002.3632 -1002.3632 CORR. COEFFICIENT : -0.64168641 -0.64168641 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.60207 247.61301 -1252.21509 299.89058 DYNA PROP> 20.74826 -1003.23656 254.39489 1.36552 -15.15907 DYNA INTERN> 82.09801 107.97887 0.00000 40.75305 31.67070 DYNA EXTERN> -171.50724 -1195.32824 0.00000 -147.88023 0.00000 DYNA PRESS> 0.00000 10.10605 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 -1003.91478 223.09141 -1227.00619 270.19182 DYNA PROP> 21.91822 -1002.40530 230.44958 1.50948 41.70699 DYNA INTERN> 87.81575 105.72095 0.00000 47.76324 45.42019 DYNA EXTERN> -169.97633 -1193.12635 0.00000 -150.62364 0.00000 DYNA PRESS> 0.00000 -27.80466 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 -1004.01571 235.97327 -1239.98898 285.79338 DYNA PROP> 21.07235 -1002.45233 243.17461 1.56338 261.35591 DYNA INTERN> 86.92901 95.70529 0.00000 41.25362 32.05663 DYNA EXTERN> -172.04529 -1172.47887 0.00000 -151.40936 0.00000 DYNA PRESS> 0.00000 -174.23727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.01571 235.97327 -1239.98898 285.79338 DYNA PROP> 21.07235 -1002.22681 243.17461 1.78890 261.35591 DYNA INTERN> 86.92901 95.70529 0.00000 41.25362 32.05663 DYNA EXTERN> -172.04529 -1172.47887 0.00000 -151.40936 0.00000 DYNA PRESS> 0.00000 -174.23727 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 -1004.55939 239.63412 -1244.19350 290.22713 DYNA PROP> 20.43900 -1002.36619 246.41432 2.19319 696.50587 DYNA INTERN> 79.85979 98.31144 0.00000 46.37666 33.62532 DYNA EXTERN> -169.83268 -1184.13774 0.00000 -148.39630 0.00000 DYNA PRESS> 0.00000 -464.33725 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 -1004.39601 225.91514 -1230.31115 273.61172 DYNA PROP> 21.07179 -1002.35705 232.75434 2.03896 35.90372 DYNA INTERN> 79.43268 120.88981 0.00000 50.48708 33.59433 DYNA EXTERN> -183.88394 -1180.85622 0.00000 -149.97490 0.00000 DYNA PRESS> 0.00000 -23.93581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.39601 225.91514 -1230.31115 273.61172 DYNA PROP> 21.07179 -1000.94825 232.75434 3.44776 35.90372 DYNA INTERN> 79.43268 120.88981 0.00000 50.48708 33.59433 DYNA EXTERN> -183.88394 -1180.85622 0.00000 -149.97490 0.00000 DYNA PRESS> 0.00000 -23.93581 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 -1005.29913 239.90889 -1245.20802 290.55992 DYNA PROP> 19.63993 -1002.45263 245.90552 2.84650 132.07499 DYNA INTERN> 74.68554 117.18036 0.00000 39.91730 36.64031 DYNA EXTERN> -177.94207 -1185.48846 0.00000 -150.20100 0.00000 DYNA PRESS> 0.00000 -88.04999 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 -1004.74173 244.26892 -1249.01065 295.84047 DYNA PROP> 20.47352 -1002.48302 250.98311 2.25871 468.70869 DYNA INTERN> 82.48989 108.32487 0.00000 25.32794 37.08685 DYNA EXTERN> -174.72855 -1178.79707 0.00000 -148.71458 0.00000 DYNA PRESS> 0.00000 -312.47246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.74173 244.26892 -1249.01065 295.84047 DYNA PROP> 20.47352 -1002.71505 250.98311 2.02668 468.70869 DYNA INTERN> 82.48989 108.32487 0.00000 25.32794 37.08685 DYNA EXTERN> -174.72855 -1178.79707 0.00000 -148.71458 0.00000 DYNA PRESS> 0.00000 -312.47246 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 -1004.74915 234.67358 -1239.42273 284.21930 DYNA PROP> 20.13403 -1002.43109 241.28877 2.31806 103.74178 DYNA INTERN> 87.33877 107.01765 0.00000 49.44496 31.57842 DYNA EXTERN> -177.37373 -1190.17315 0.00000 -147.25565 0.00000 DYNA PRESS> 0.00000 -69.16119 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 -1005.01384 244.51249 -1249.52634 296.13546 DYNA PROP> 19.82445 -1002.34582 250.69541 2.66803 -222.69551 DYNA INTERN> 72.56423 108.47832 0.00000 46.03456 37.25040 DYNA EXTERN> -166.41542 -1202.04858 0.00000 -145.38984 0.00000 DYNA PRESS> 0.00000 148.46367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.01384 244.51249 -1249.52634 296.13546 DYNA PROP> 19.82445 -1003.15642 250.69541 1.85743 -222.69551 DYNA INTERN> 72.56423 108.47832 0.00000 46.03456 37.25040 DYNA EXTERN> -166.41542 -1202.04858 0.00000 -145.38984 0.00000 DYNA PRESS> 0.00000 148.46367 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 -1005.16240 249.82617 -1254.98857 302.57099 DYNA PROP> 19.61015 -1002.29635 256.04763 2.86605 -22.60695 DYNA INTERN> 63.88026 113.66875 0.00000 46.47376 49.53339 DYNA EXTERN> -176.96760 -1203.61765 0.00000 -147.95948 0.00000 DYNA PRESS> 0.00000 15.07130 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 -1004.61836 251.73516 -1256.35352 304.88302 DYNA PROP> 20.57183 -1002.33307 258.66720 2.28529 -235.32246 DYNA INTERN> 73.45622 116.86007 0.00000 38.71150 39.62312 DYNA EXTERN> -187.08200 -1186.13964 0.00000 -151.78279 0.00000 DYNA PRESS> 0.00000 156.88164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.63695 243.94549 -1248.58244 295.44875 AVER PROP> 20.59665 -1002.39734 250.66227 2.23962 241.02206 AVER INTERN> 78.25554 109.75296 0.00000 41.87418 37.05259 AVER EXTERN> -179.11425 -1187.41611 0.00000 -148.98735 0.00000 AVER PRESS> 0.00000 -160.68137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1064.00000 0.36369 8.67395 8.90564 10.50524 FLUC PROP> 0.60399 0.06508 8.45655 0.39294 282.92706 FLUC INTERN> 6.22540 7.53345 0.00000 4.94251 4.62849 FLUC EXTERN> 6.43254 7.89458 0.00000 1.66248 0.00000 FLUC PRESS> 0.00000 188.61804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42047785E-05 -1.42047785E-05 E AT STEP 0 : -1002.3902 -1002.3902 CORR. COEFFICIENT : -6.30082213E-02 -6.30082213E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.61836 251.73516 -1256.35352 304.88302 DYNA PROP> 20.57183 -1000.99925 258.66720 3.61911 -235.32246 DYNA INTERN> 73.45622 116.86007 0.00000 38.71150 39.62312 DYNA EXTERN> -187.08200 -1186.13964 0.00000 -151.78279 0.00000 DYNA PRESS> 0.00000 156.88164 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 -1004.50979 229.53253 -1234.04232 277.99284 DYNA PROP> 20.94349 -1002.39055 236.86915 2.11924 -86.14169 DYNA INTERN> 72.19283 123.73066 0.00000 46.61755 41.19689 DYNA EXTERN> -182.24058 -1180.87703 0.00000 -154.66263 0.00000 DYNA PRESS> 0.00000 57.42780 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 -1004.20446 226.42847 -1230.63293 274.23343 DYNA PROP> 22.17572 -1002.37814 233.94797 1.82632 233.27777 DYNA INTERN> 92.46861 110.32506 0.00000 42.20171 41.76476 DYNA EXTERN> -186.50860 -1176.99544 0.00000 -153.88902 0.00000 DYNA PRESS> 0.00000 -155.51851 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> 532200 1064.40000 -1004.20446 226.42847 -1230.63293 274.23343 DYNA PROP> 22.17572 -999.78841 233.94797 4.41605 233.27777 DYNA INTERN> 92.46861 110.32506 0.00000 42.20171 41.76476 DYNA EXTERN> -186.50860 -1176.99544 0.00000 -153.88902 0.00000 DYNA PRESS> 0.00000 -155.51851 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 -1005.26788 248.41437 -1253.68225 300.86113 DYNA PROP> 20.85396 -1002.49321 254.85826 2.77467 231.14281 DYNA INTERN> 85.05652 100.59006 0.00000 46.42710 31.28587 DYNA EXTERN> -173.78551 -1188.41251 0.00000 -154.84379 0.00000 DYNA PRESS> 0.00000 -154.09521 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 -1004.28716 226.50457 -1230.79173 274.32559 DYNA PROP> 22.15081 -1002.52537 234.07699 1.76178 390.34619 DYNA INTERN> 75.86802 117.32201 0.00000 47.50966 35.70603 DYNA EXTERN> -160.13412 -1194.87135 0.00000 -152.19198 0.00000 DYNA PRESS> 0.00000 -260.23079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.28716 226.50457 -1230.79173 274.32559 DYNA PROP> 22.15081 -1001.07344 234.07699 3.21372 390.34619 DYNA INTERN> 75.86802 117.32201 0.00000 47.50966 35.70603 DYNA EXTERN> -160.13412 -1194.87135 0.00000 -152.19198 0.00000 DYNA PRESS> 0.00000 -260.23079 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 -1004.51877 241.48654 -1246.00532 292.47065 DYNA PROP> 20.71067 -1002.51666 248.68714 2.00211 768.36512 DYNA INTERN> 74.61596 110.55811 0.00000 42.22121 42.17005 DYNA EXTERN> -183.49611 -1176.96695 0.00000 -155.10758 0.00000 DYNA PRESS> 0.00000 -512.24341 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 -1004.49396 225.58284 -1230.07681 273.20927 DYNA PROP> 21.11149 -1002.48095 232.76190 2.01301 335.66576 DYNA INTERN> 75.91409 120.73788 0.00000 43.77004 41.51330 DYNA EXTERN> -180.85505 -1178.26439 0.00000 -152.89267 0.00000 DYNA PRESS> 0.00000 -223.77717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.49396 225.58284 -1230.07681 273.20927 DYNA PROP> 21.11149 -1001.28590 232.76190 3.20807 335.66576 DYNA INTERN> 75.91409 120.73788 0.00000 43.77004 41.51330 DYNA EXTERN> -180.85505 -1178.26439 0.00000 -152.89267 0.00000 DYNA PRESS> 0.00000 -223.77717 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 -1004.98786 246.49089 -1251.47875 298.53155 DYNA PROP> 20.55174 -1002.49995 253.11685 2.48792 111.03942 DYNA INTERN> 77.42923 115.86548 0.00000 44.26797 27.50184 DYNA EXTERN> -184.55567 -1181.90110 0.00000 -150.08650 0.00000 DYNA PRESS> 0.00000 -74.02628 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 -1004.46263 231.03980 -1235.50244 279.81834 DYNA PROP> 21.51059 -1002.38988 238.32814 2.07275 -154.52124 DYNA INTERN> 84.66339 105.96378 0.00000 50.75225 40.47555 DYNA EXTERN> -192.31048 -1176.40546 0.00000 -148.64146 0.00000 DYNA PRESS> 0.00000 103.01416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.46263 231.03980 -1235.50244 279.81834 DYNA PROP> 21.51059 -1000.61189 238.32814 3.85074 -154.52124 DYNA INTERN> 84.66339 105.96378 0.00000 50.75225 40.47555 DYNA EXTERN> -192.31048 -1176.40546 0.00000 -148.64146 0.00000 DYNA PRESS> 0.00000 103.01416 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 -1004.63859 234.57442 -1239.21301 284.09920 DYNA PROP> 20.81991 -1002.34034 241.30219 2.29825 348.34142 DYNA INTERN> 80.21514 120.79948 0.00000 40.93899 36.18710 DYNA EXTERN> -183.02864 -1187.44966 0.00000 -146.87542 0.00000 DYNA PRESS> 0.00000 -232.22761 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 -1004.39311 250.67123 -1255.06434 303.59446 DYNA PROP> 21.05731 -1002.29752 257.64962 2.09559 205.28353 DYNA INTERN> 73.43115 107.77591 0.00000 40.98121 40.13698 DYNA EXTERN> -177.91250 -1193.19559 0.00000 -146.28150 0.00000 DYNA PRESS> 0.00000 -136.85568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.74245 243.27839 -1248.02084 294.64081 AVER PROP> 20.88212 -1002.43360 250.20386 2.30886 253.77566 AVER INTERN> 77.74931 111.06325 0.00000 41.72539 38.14891 AVER EXTERN> -179.27869 -1185.52677 0.00000 -151.90224 0.00000 AVER PRESS> 0.00000 -169.18377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1066.00000 0.39619 8.23637 8.49265 9.97528 FLUC PROP> 0.64041 0.07945 7.99592 0.42748 247.41329 FLUC INTERN> 5.99809 7.09115 0.00000 4.52961 4.30158 FLUC EXTERN> 7.24902 6.24784 0.00000 3.10263 0.00000 FLUC PRESS> 0.00000 164.94220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01996587E-05 2.01996587E-05 E AT STEP 0 : -1002.4437 -1002.4437 CORR. COEFFICIENT : 7.33952981E-02 7.33952981E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.39311 250.67123 -1255.06434 303.59446 DYNA PROP> 21.05731 -999.38706 257.64962 5.00605 205.28353 DYNA INTERN> 73.43115 107.77591 0.00000 40.98121 40.13698 DYNA EXTERN> -177.91250 -1193.19559 0.00000 -146.28150 0.00000 DYNA PRESS> 0.00000 -136.85568 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 -1004.13871 241.50285 -1245.64156 292.49040 DYNA PROP> 21.18980 -1002.45008 248.65792 1.68864 441.61368 DYNA INTERN> 80.52483 113.11582 0.00000 46.89404 32.41870 DYNA EXTERN> -174.82247 -1197.39529 0.00000 -146.37719 0.00000 DYNA PRESS> 0.00000 -294.40912 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 -1004.86337 253.97770 -1258.84107 307.59902 DYNA PROP> 20.48338 -1002.35851 260.53187 2.50486 449.38418 DYNA INTERN> 69.25165 107.58154 0.00000 37.27252 38.94749 DYNA EXTERN> -175.52227 -1184.98470 0.00000 -151.38729 0.00000 DYNA PRESS> 0.00000 -299.58946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.86337 253.97770 -1258.84107 307.59902 DYNA PROP> 20.48338 -1002.34070 260.53187 2.52267 449.38418 DYNA INTERN> 69.25165 107.58154 0.00000 37.27252 38.94749 DYNA EXTERN> -175.52227 -1184.98470 0.00000 -151.38729 0.00000 DYNA PRESS> 0.00000 -299.58946 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 -1004.44812 230.54044 -1234.98856 279.21354 DYNA PROP> 21.33236 -1002.42807 237.58209 2.02005 376.32935 DYNA INTERN> 80.26563 111.01531 0.00000 47.74056 35.52890 DYNA EXTERN> -175.79858 -1183.90373 0.00000 -149.83666 0.00000 DYNA PRESS> 0.00000 -250.88623 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 -1004.85444 238.58220 -1243.43664 288.95313 DYNA PROP> 20.80758 -1002.28326 245.49361 2.57118 243.00543 DYNA INTERN> 78.12549 111.71732 0.00000 41.39118 39.16380 DYNA EXTERN> -182.53479 -1179.10292 0.00000 -152.19673 0.00000 DYNA PRESS> 0.00000 -162.00362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.85444 238.58220 -1243.43664 288.95313 DYNA PROP> 20.80758 -999.83988 245.49361 5.01456 243.00543 DYNA INTERN> 78.12549 111.71732 0.00000 41.39118 39.16380 DYNA EXTERN> -182.53479 -1179.10292 0.00000 -152.19673 0.00000 DYNA PRESS> 0.00000 -162.00362 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 -1004.87578 250.37282 -1255.24860 303.23306 DYNA PROP> 20.88095 -1002.24984 257.10687 2.62594 -61.55340 DYNA INTERN> 78.22168 118.79992 0.00000 41.99257 34.18960 DYNA EXTERN> -183.97978 -1196.18860 0.00000 -148.28397 0.00000 DYNA PRESS> 0.00000 41.03560 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 -1004.47570 250.73770 -1255.21340 303.67497 DYNA PROP> 20.87608 -1002.27412 257.89341 2.20158 16.35864 DYNA INTERN> 75.10046 116.21199 0.00000 46.95947 35.52611 DYNA EXTERN> -197.10281 -1184.06764 0.00000 -147.84097 0.00000 DYNA PRESS> 0.00000 -10.90576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.47570 250.73770 -1255.21340 303.67497 DYNA PROP> 20.87608 -1004.51773 257.89341 -0.04203 16.35864 DYNA INTERN> 75.10046 116.21199 0.00000 46.95947 35.52611 DYNA EXTERN> -197.10281 -1184.06764 0.00000 -147.84097 0.00000 DYNA PRESS> 0.00000 -10.90576 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 -1004.66263 254.28343 -1258.94606 307.96930 DYNA PROP> 20.40734 -1002.16424 261.18410 2.49839 461.78731 DYNA INTERN> 87.65013 99.69645 0.00000 39.92873 31.20121 DYNA EXTERN> -185.99283 -1182.61652 0.00000 -148.81323 0.00000 DYNA PRESS> 0.00000 -307.85821 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 -1003.87170 242.00436 -1245.87606 293.09780 DYNA PROP> 22.42379 -1002.38176 250.01016 1.48994 148.93684 DYNA INTERN> 84.96661 106.35024 0.00000 42.71659 28.15465 DYNA EXTERN> -178.30503 -1180.12822 0.00000 -149.63090 0.00000 DYNA PRESS> 0.00000 -99.29123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.87170 242.00436 -1245.87606 293.09780 DYNA PROP> 22.42379 -1000.82164 250.01016 3.05006 148.93684 DYNA INTERN> 84.96661 106.35024 0.00000 42.71659 28.15465 DYNA EXTERN> -178.30503 -1180.12822 0.00000 -149.63090 0.00000 DYNA PRESS> 0.00000 -99.29123 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 -1005.27206 236.34310 -1241.61517 286.24130 DYNA PROP> 21.06385 -1002.53518 243.22347 2.73688 703.70580 DYNA INTERN> 78.57002 114.58176 0.00000 43.22599 39.75209 DYNA EXTERN> -183.37229 -1181.64889 0.00000 -152.72385 0.00000 DYNA PRESS> 0.00000 -469.13720 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 -1004.76200 246.66662 -1251.42862 298.74438 DYNA PROP> 21.53996 -1002.31010 253.81529 2.45190 -45.03593 DYNA INTERN> 81.06360 104.86545 0.00000 43.93416 27.67350 DYNA EXTERN> -164.59225 -1196.04010 0.00000 -148.33298 0.00000 DYNA PRESS> 0.00000 30.02395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.65208 242.31122 -1246.96331 293.46945 AVER PROP> 20.93945 -1002.33186 249.27401 2.32022 258.45679 AVER INTERN> 78.51232 111.60553 0.00000 42.68736 37.01636 AVER EXTERN> -181.89484 -1185.27202 0.00000 -149.61802 0.00000 AVER PRESS> 0.00000 -172.30453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1068.00000 0.42573 8.98806 9.23332 10.88568 FLUC PROP> 0.70218 0.11371 8.71717 0.45364 225.28153 FLUC INTERN> 6.24245 6.99836 0.00000 3.74874 4.34617 FLUC EXTERN> 6.69758 6.61717 0.00000 1.81313 0.00000 FLUC PRESS> 0.00000 150.18769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.51845811E-05 4.51845811E-05 E AT STEP 0 : -1002.3545 -1002.3545 CORR. COEFFICIENT : 0.11470837 0.11470837 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.76200 246.66662 -1251.42862 298.74438 DYNA PROP> 21.53996 -1002.02370 253.81529 2.73830 -45.03593 DYNA INTERN> 81.06360 104.86545 0.00000 43.93416 27.67350 DYNA EXTERN> -164.59225 -1196.04010 0.00000 -148.33298 0.00000 DYNA PRESS> 0.00000 30.02395 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 -1004.78970 232.42484 -1237.21454 281.49579 DYNA PROP> 20.93721 -1002.25992 239.34480 2.52978 416.75334 DYNA INTERN> 76.74594 115.10781 0.00000 52.66464 32.75132 DYNA EXTERN> -180.57482 -1189.63787 0.00000 -144.27155 0.00000 DYNA PRESS> 0.00000 -277.83556 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 -1004.91613 249.93323 -1254.84937 302.70066 DYNA PROP> 21.07366 -1002.22581 256.68196 2.69033 358.72421 DYNA INTERN> 69.78142 116.35431 0.00000 39.54385 39.04852 DYNA EXTERN> -185.35278 -1190.84113 0.00000 -143.38355 0.00000 DYNA PRESS> 0.00000 -239.14948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.91613 249.93323 -1254.84937 302.70066 DYNA PROP> 21.07366 -1004.89621 256.68196 0.01992 358.72421 DYNA INTERN> 69.78142 116.35431 0.00000 39.54385 39.04852 DYNA EXTERN> -185.35278 -1190.84113 0.00000 -143.38355 0.00000 DYNA PRESS> 0.00000 -239.14948 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 -1004.47560 244.01451 -1248.49011 295.53234 DYNA PROP> 21.48191 -1002.38728 251.38550 2.08832 -48.60383 DYNA INTERN> 71.42938 124.06589 0.00000 38.55020 35.55870 DYNA EXTERN> -182.08287 -1191.27038 0.00000 -144.74103 0.00000 DYNA PRESS> 0.00000 32.40255 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 -1004.59634 233.32502 -1237.92136 282.58602 DYNA PROP> 21.68538 -1002.34645 240.61578 2.24989 -224.32282 DYNA INTERN> 73.72250 123.71957 0.00000 36.53421 32.76267 DYNA EXTERN> -171.72762 -1185.51126 0.00000 -147.42144 0.00000 DYNA PRESS> 0.00000 149.54855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.59634 233.32502 -1237.92136 282.58602 DYNA PROP> 21.68538 -1002.56726 240.61578 2.02907 -224.32282 DYNA INTERN> 73.72250 123.71957 0.00000 36.53421 32.76267 DYNA EXTERN> -171.72762 -1185.51126 0.00000 -147.42144 0.00000 DYNA PRESS> 0.00000 149.54855 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 -1004.81479 241.24594 -1246.06074 292.17926 DYNA PROP> 21.25886 -1002.45120 248.28937 2.36360 375.50892 DYNA INTERN> 81.57171 115.71443 0.00000 37.71846 34.62187 DYNA EXTERN> -184.85772 -1179.80845 0.00000 -151.02104 0.00000 DYNA PRESS> 0.00000 -250.33928 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 -1004.49238 238.91496 -1243.40733 289.35614 DYNA PROP> 21.90639 -1002.38895 246.18115 2.10343 -441.60685 DYNA INTERN> 84.98516 102.77717 0.00000 46.08727 31.89994 DYNA EXTERN> -167.08670 -1195.17573 0.00000 -146.89446 0.00000 DYNA PRESS> 0.00000 294.40457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534600 1069.20000 -1004.49238 238.91496 -1243.40733 289.35614 DYNA PROP> 21.90639 -1001.00099 246.18115 3.49138 -441.60685 DYNA INTERN> 84.98516 102.77717 0.00000 46.08727 31.89994 DYNA EXTERN> -167.08670 -1195.17573 0.00000 -146.89446 0.00000 DYNA PRESS> 0.00000 294.40457 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 -1004.84962 251.90257 -1256.75219 305.08577 DYNA PROP> 20.93935 -1002.26835 258.76887 2.58127 315.42634 DYNA INTERN> 79.54409 117.24169 0.00000 36.13134 31.83469 DYNA EXTERN> -182.96518 -1193.52393 0.00000 -145.01490 0.00000 DYNA PRESS> 0.00000 -210.28423 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 -1004.96250 251.41847 -1256.38097 304.49947 DYNA PROP> 20.82862 -1002.14721 257.88471 2.81529 87.18885 DYNA INTERN> 78.34122 98.56175 0.00000 49.55394 37.77046 DYNA EXTERN> -187.75662 -1187.75934 0.00000 -145.09239 0.00000 DYNA PRESS> 0.00000 -58.12590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.96250 251.41847 -1256.38097 304.49947 DYNA PROP> 20.82862 -1001.54269 257.88471 3.41981 87.18885 DYNA INTERN> 78.34122 98.56175 0.00000 49.55394 37.77046 DYNA EXTERN> -187.75662 -1187.75934 0.00000 -145.09239 0.00000 DYNA PRESS> 0.00000 -58.12590 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 -1004.08591 233.34170 -1237.42761 282.60622 DYNA PROP> 21.51253 -1002.20116 240.68484 1.88474 407.21468 DYNA INTERN> 81.43016 111.47240 0.00000 42.22511 36.12249 DYNA EXTERN> -188.30379 -1176.36567 0.00000 -144.00831 0.00000 DYNA PRESS> 0.00000 -271.47646 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 -1004.91491 233.77083 -1238.68574 283.12596 DYNA PROP> 20.97757 -1002.30192 240.57475 2.61299 486.62150 DYNA INTERN> 78.41447 122.75237 0.00000 42.14793 35.19587 DYNA EXTERN> -182.31304 -1186.37228 0.00000 -148.51106 0.00000 DYNA PRESS> 0.00000 -324.41433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.63176 242.00260 -1246.63436 293.09566 AVER PROP> 21.19586 -1002.28506 249.04235 2.34670 242.27600 AVER INTERN> 81.10835 110.71941 0.00000 41.63142 35.74093 AVER EXTERN> -182.07055 -1187.78163 0.00000 -145.98229 0.00000 AVER PRESS> 0.00000 -161.51733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1070.00000 0.39388 8.82192 9.05230 10.68446 FLUC PROP> 0.59183 0.08806 8.57959 0.41632 283.16349 FLUC INTERN> 5.92910 7.24309 0.00000 4.82338 4.08382 FLUC EXTERN> 6.44494 6.19627 0.00000 2.41074 0.00000 FLUC PRESS> 0.00000 188.77566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.95786235E-05 7.95786235E-05 E AT STEP 0 : -1002.3249 -1002.3249 CORR. COEFFICIENT : 0.26088625 0.26088625 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.91491 233.77083 -1238.68574 283.12596 DYNA PROP> 20.97757 -1002.43265 240.57475 2.48226 486.62150 DYNA INTERN> 78.41447 122.75237 0.00000 42.14793 35.19587 DYNA EXTERN> -182.31304 -1186.37228 0.00000 -148.51106 0.00000 DYNA PRESS> 0.00000 -324.41433 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 -1004.77461 237.69709 -1242.47170 287.88115 DYNA PROP> 21.40088 -1002.38504 244.69533 2.38957 194.92491 DYNA INTERN> 77.93141 113.64955 0.00000 49.29610 38.02210 DYNA EXTERN> -183.56956 -1190.20750 0.00000 -147.59380 0.00000 DYNA PRESS> 0.00000 -129.94994 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 -1004.56288 246.03602 -1250.59890 297.98064 DYNA PROP> 21.02645 -1002.44461 253.15174 2.11827 -280.01069 DYNA INTERN> 69.28705 110.74199 0.00000 51.96940 40.77786 DYNA EXTERN> -176.35824 -1195.54433 0.00000 -151.47263 0.00000 DYNA PRESS> 0.00000 186.67379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.56288 246.03602 -1250.59890 297.98064 DYNA PROP> 21.02645 -1003.36468 253.15174 1.19820 -280.01069 DYNA INTERN> 69.28705 110.74199 0.00000 51.96940 40.77786 DYNA EXTERN> -176.35824 -1195.54433 0.00000 -151.47263 0.00000 DYNA PRESS> 0.00000 186.67379 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 -1005.12544 252.73574 -1257.86118 306.09485 DYNA PROP> 20.21892 -1002.30064 259.29050 2.82480 133.55485 DYNA INTERN> 73.71379 111.13750 0.00000 44.60217 32.50900 DYNA EXTERN> -188.68549 -1180.09959 0.00000 -151.03855 0.00000 DYNA PRESS> 0.00000 -89.03657 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 -1004.20472 229.01901 -1233.22372 277.37089 DYNA PROP> 21.55161 -1002.36383 236.31878 1.84088 433.01618 DYNA INTERN> 81.92570 112.29887 0.00000 42.22611 41.22223 DYNA EXTERN> -184.97937 -1176.12394 0.00000 -149.79331 0.00000 DYNA PRESS> 0.00000 -288.67745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.20472 229.01901 -1233.22372 277.37089 DYNA PROP> 21.55161 -1002.69942 236.31878 1.50529 433.01618 DYNA INTERN> 81.92570 112.29887 0.00000 42.22611 41.22223 DYNA EXTERN> -184.97937 -1176.12394 0.00000 -149.79331 0.00000 DYNA PRESS> 0.00000 -288.67745 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 -1004.02528 240.22001 -1244.24528 290.93672 DYNA PROP> 22.18831 -1002.36316 247.96570 1.66212 413.07831 DYNA INTERN> 72.20908 128.32361 0.00000 38.87556 35.00937 DYNA EXTERN> -183.55993 -1189.45368 0.00000 -145.64929 0.00000 DYNA PRESS> 0.00000 -275.38554 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 -1004.47903 238.49892 -1242.97795 288.85226 DYNA PROP> 21.19338 -1002.18725 245.70720 2.29178 522.50130 DYNA INTERN> 79.22141 113.79503 0.00000 46.05947 33.88990 DYNA EXTERN> -176.25512 -1198.86242 0.00000 -140.82622 0.00000 DYNA PRESS> 0.00000 -348.33420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.47903 238.49892 -1242.97795 288.85226 DYNA PROP> 21.19338 -1001.43458 245.70720 3.04445 522.50130 DYNA INTERN> 79.22141 113.79503 0.00000 46.05947 33.88990 DYNA EXTERN> -176.25512 -1198.86242 0.00000 -140.82622 0.00000 DYNA PRESS> 0.00000 -348.33420 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 -1004.77775 239.25036 -1244.02812 289.76236 DYNA PROP> 20.68197 -1002.22279 246.32123 2.55496 -27.73021 DYNA INTERN> 81.92890 108.05129 0.00000 37.21994 37.48630 DYNA EXTERN> -186.69060 -1176.15400 0.00000 -145.86995 0.00000 DYNA PRESS> 0.00000 18.48681 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 -1005.02128 249.60007 -1254.62135 302.29716 DYNA PROP> 21.34495 -1002.30585 256.64805 2.71543 129.70773 DYNA INTERN> 83.92479 92.69090 0.00000 45.84463 41.78539 DYNA EXTERN> -183.94080 -1184.44594 0.00000 -150.48032 0.00000 DYNA PRESS> 0.00000 -86.47182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.02128 249.60007 -1254.62135 302.29716 DYNA PROP> 21.34495 -1001.04061 256.64805 3.98067 129.70773 DYNA INTERN> 83.92479 92.69090 0.00000 45.84463 41.78539 DYNA EXTERN> -183.94080 -1184.44594 0.00000 -150.48032 0.00000 DYNA PRESS> 0.00000 -86.47182 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 -1005.04719 240.55432 -1245.60151 291.34162 DYNA PROP> 21.43137 -1002.31150 247.56494 2.73568 470.40812 DYNA INTERN> 78.72317 117.85893 0.00000 34.74300 33.65126 DYNA EXTERN> -168.08696 -1189.05494 0.00000 -153.43596 0.00000 DYNA PRESS> 0.00000 -313.60541 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 -1004.54022 245.39975 -1249.93998 297.21005 DYNA PROP> 21.34824 -1002.32194 252.70898 2.21829 237.59085 DYNA INTERN> 80.00186 103.58987 0.00000 43.18055 34.76691 DYNA EXTERN> -170.21920 -1190.19620 0.00000 -151.06377 0.00000 DYNA PRESS> 0.00000 -158.39390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.66120 243.02564 -1247.68684 294.33470 AVER PROP> 21.25614 -1002.29868 250.11571 2.36252 260.35453 AVER INTERN> 79.85975 109.40616 0.00000 43.38486 37.68454 AVER EXTERN> -183.24581 -1186.19290 0.00000 -148.58344 0.00000 AVER PRESS> 0.00000 -173.56969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1072.00000 0.33106 8.47803 8.66490 10.26796 FLUC PROP> 0.56976 0.07711 8.30548 0.35409 240.00598 FLUC INTERN> 5.66594 6.97106 0.00000 4.95497 4.16177 FLUC EXTERN> 8.39611 7.12268 0.00000 3.40439 0.00000 FLUC PRESS> 0.00000 160.00398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.50686817E-05 8.50686817E-05 E AT STEP 0 : -1002.3413 -1002.3413 CORR. COEFFICIENT : 0.31847934 0.31847934 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.54022 245.39975 -1249.93998 297.21005 DYNA PROP> 21.34824 -1003.50472 252.70898 1.03551 237.59085 DYNA INTERN> 80.00186 103.58987 0.00000 43.18055 34.76691 DYNA EXTERN> -170.21920 -1190.19620 0.00000 -151.06377 0.00000 DYNA PRESS> 0.00000 -158.39390 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 -1004.15538 232.32533 -1236.48070 281.37526 DYNA PROP> 21.49311 -1002.30149 239.87405 1.85388 186.05338 DYNA INTERN> 84.62257 118.50740 0.00000 39.58378 34.68247 DYNA EXTERN> -179.90756 -1181.14849 0.00000 -152.82086 0.00000 DYNA PRESS> 0.00000 -124.03559 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 -1004.78579 245.45107 -1250.23686 297.27220 DYNA PROP> 21.32431 -1002.15609 252.41863 2.62970 599.82327 DYNA INTERN> 87.71614 101.06309 0.00000 49.16719 37.25515 DYNA EXTERN> -191.45065 -1182.15235 0.00000 -151.83543 0.00000 DYNA PRESS> 0.00000 -399.88218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03528 OLD TEMPERATURE - 297.2722 NEW TEMPERATURE - 318.6178 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1598955 VELOCITY : -9.76205335E-15 8.57644020E-15 4.77408367E-03 ANGULAR MOMENTUM : 144.18154 122.55870 -7.03970255E-10 KINETIC ENERGY : 4.00813980E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.27015 262.96671 -1250.23686 318.48584 DYNA PROP> 21.32431 -984.94292 269.93934 2.32723 602.18473 DYNA INTERN> 87.71614 101.06309 0.00000 49.16719 37.25515 DYNA EXTERN> -191.45065 -1182.15235 0.00000 -151.83543 0.00000 DYNA PRESS> 0.00000 -401.45649 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 -986.75438 259.41790 -1246.17228 314.18779 DYNA PROP> 21.45700 -984.41690 266.99602 2.33748 118.15435 DYNA INTERN> 75.60353 108.63459 0.00000 42.66710 30.87408 DYNA EXTERN> -173.94083 -1179.97103 0.00000 -150.03971 0.00000 DYNA PRESS> 0.00000 -78.76956 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 -987.29312 254.68064 -1241.97376 308.45037 DYNA PROP> 20.88227 -984.32887 261.62059 2.96425 100.90572 DYNA INTERN> 83.58310 118.80667 0.00000 44.55513 28.96876 DYNA EXTERN> -189.75113 -1181.63497 0.00000 -146.50133 0.00000 DYNA PRESS> 0.00000 -67.27048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99006 OLD TEMPERATURE - 308.4504 NEW TEMPERATURE - 302.3495 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1598140 VELOCITY : -7.02185388E-15 -1.35366971E-15 8.16965256E-04 ANGULAR MOMENTUM : -6.0850048 -12.195474 -1.15110285E-10 KINETIC ENERGY : 1.17373481E-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> 536400 1072.80000 -992.33202 249.64174 -1241.97376 302.34763 DYNA PROP> 20.88227 -990.02088 256.57963 2.31114 100.14787 DYNA INTERN> 83.58310 118.80667 0.00000 44.55513 28.96876 DYNA EXTERN> -189.75113 -1181.63497 0.00000 -146.50133 0.00000 DYNA PRESS> 0.00000 -66.76525 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 -991.94867 251.60300 -1243.55167 304.72296 DYNA PROP> 21.89734 -989.42066 258.81249 2.52801 383.25305 DYNA INTERN> 90.32492 107.57656 0.00000 45.97469 33.18324 DYNA EXTERN> -179.20298 -1196.75737 0.00000 -144.65073 0.00000 DYNA PRESS> 0.00000 -255.50203 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 -991.80091 236.98800 -1228.78891 287.02236 DYNA PROP> 21.87857 -989.49514 244.29356 2.30576 787.92446 DYNA INTERN> 94.39145 112.62335 0.00000 50.67594 43.74420 DYNA EXTERN> -187.25689 -1193.75418 0.00000 -149.21278 0.00000 DYNA PRESS> 0.00000 -525.28297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99089 OLD TEMPERATURE - 287.0224 NEW TEMPERATURE - 281.8160 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1405568 VELOCITY : 9.55788546E-15 -3.58114516E-15 4.76324646E-03 ANGULAR MOMENTUM : -19.784981 27.088256 1.87723722E-10 KINETIC ENERGY : 3.98996343E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.14348 232.64543 -1228.78891 281.76295 DYNA PROP> 21.87857 -993.71162 239.94974 2.43186 787.31598 DYNA INTERN> 94.39145 112.62335 0.00000 50.67594 43.74420 DYNA EXTERN> -187.25689 -1193.75418 0.00000 -149.21278 0.00000 DYNA PRESS> 0.00000 -524.87732 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 -995.82948 241.02915 -1236.85863 291.91669 DYNA PROP> 22.15536 -994.03381 248.80368 1.79567 30.59766 DYNA INTERN> 85.24493 111.02585 0.00000 34.82665 36.33677 DYNA EXTERN> -173.30004 -1178.99659 0.00000 -151.99620 0.00000 DYNA PRESS> 0.00000 -20.39844 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 -996.17229 234.68762 -1230.85991 284.23630 DYNA PROP> 21.80110 -994.01535 242.17906 2.15694 384.29920 DYNA INTERN> 90.53206 106.57872 0.00000 38.39884 33.82913 DYNA EXTERN> -174.49614 -1171.90231 0.00000 -153.80022 0.00000 DYNA PRESS> 0.00000 -256.19947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.17229 234.68762 -1230.85991 284.23630 DYNA PROP> 21.80110 -992.93015 242.17906 3.24213 384.29920 DYNA INTERN> 90.53206 106.57872 0.00000 38.39884 33.82913 DYNA EXTERN> -174.49614 -1171.90231 0.00000 -153.80022 0.00000 DYNA PRESS> 0.00000 -256.19947 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 -995.93867 245.06634 -1241.00501 296.80624 DYNA PROP> 22.62213 -994.01587 252.90376 1.92279 89.49666 DYNA INTERN> 87.29065 110.28936 0.00000 46.23229 29.11470 DYNA EXTERN> -172.13958 -1188.85897 0.00000 -152.93345 0.00000 DYNA PRESS> 0.00000 -59.66444 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 -997.04036 250.91220 -1247.95256 303.88631 DYNA PROP> 20.16766 -993.94316 257.64482 3.09720 171.27940 DYNA INTERN> 70.72690 116.32435 0.00000 31.89046 38.64496 DYNA EXTERN> -184.01291 -1166.53908 0.00000 -154.98723 0.00000 DYNA PRESS> 0.00000 -114.18627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.22782 246.11564 -1241.34346 298.07707 AVER PROP> 21.49573 -992.80092 253.39175 2.42690 255.88309 AVER INTERN> 82.06295 111.94028 0.00000 43.06106 35.85743 AVER EXTERN> -181.20757 -1182.52852 0.00000 -150.52908 0.00000 AVER PRESS> 0.00000 -170.58873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1074.00000 5.88694 9.17688 8.77704 11.11436 FLUC PROP> 0.57252 5.91135 9.03680 0.39074 273.01477 FLUC INTERN> 5.88741 7.25834 0.00000 4.73488 4.14700 FLUC EXTERN> 7.27349 8.35423 0.00000 3.08487 0.00000 FLUC PRESS> 0.00000 182.00984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27312852E-03 3.27312852E-03 E AT STEP 0 : -994.43912 -994.43912 CORR. COEFFICIENT : 0.15984008 0.15984008 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.04036 250.91220 -1247.95256 303.88631 DYNA PROP> 20.16766 -992.80610 257.64482 4.23426 171.27940 DYNA INTERN> 70.72690 116.32435 0.00000 31.89046 38.64496 DYNA EXTERN> -184.01291 -1166.53908 0.00000 -154.98723 0.00000 DYNA PRESS> 0.00000 -114.18627 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 -996.08735 241.86801 -1237.95536 292.93266 DYNA PROP> 21.90615 -993.94376 249.56267 2.14359 218.13439 DYNA INTERN> 85.82910 101.62383 0.00000 51.48664 39.27239 DYNA EXTERN> -180.60649 -1186.70590 0.00000 -148.85494 0.00000 DYNA PRESS> 0.00000 -145.42292 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 -995.75837 230.45687 -1226.21523 279.11232 DYNA PROP> 22.28945 -993.83247 238.32161 1.92590 450.01856 DYNA INTERN> 91.04904 112.12385 0.00000 40.59060 41.41326 DYNA EXTERN> -188.98357 -1174.81724 0.00000 -147.59117 0.00000 DYNA PRESS> 0.00000 -300.01237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.75837 230.45687 -1226.21523 279.11232 DYNA PROP> 22.28945 -993.33011 238.32161 2.42825 450.01856 DYNA INTERN> 91.04904 112.12385 0.00000 40.59060 41.41326 DYNA EXTERN> -188.98357 -1174.81724 0.00000 -147.59117 0.00000 DYNA PRESS> 0.00000 -300.01237 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 -995.86637 235.74782 -1231.61419 285.52033 DYNA PROP> 22.14796 -993.83434 243.73127 2.03203 294.94878 DYNA INTERN> 90.20048 109.97592 0.00000 44.40756 40.77581 DYNA EXTERN> -185.57431 -1183.00879 0.00000 -148.39086 0.00000 DYNA PRESS> 0.00000 -196.63252 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 -996.14884 240.07215 -1236.22099 290.75764 DYNA PROP> 21.72741 -993.97333 247.60877 2.17551 134.54308 DYNA INTERN> 77.35710 112.53911 0.00000 51.19570 44.00567 DYNA EXTERN> -185.83456 -1183.13135 0.00000 -152.35266 0.00000 DYNA PRESS> 0.00000 -89.69539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.14884 240.07215 -1236.22099 290.75764 DYNA PROP> 21.72741 -994.76175 247.60877 1.38708 134.54308 DYNA INTERN> 77.35710 112.53911 0.00000 51.19570 44.00567 DYNA EXTERN> -185.83456 -1183.13135 0.00000 -152.35266 0.00000 DYNA PRESS> 0.00000 -89.69539 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 -995.89143 241.26475 -1237.15618 292.20203 DYNA PROP> 22.08108 -994.04622 249.08571 1.84521 186.25077 DYNA INTERN> 78.55354 103.37763 0.00000 51.79960 43.15980 DYNA EXTERN> -184.20305 -1176.70804 0.00000 -153.13566 0.00000 DYNA PRESS> 0.00000 -124.16718 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 -996.57995 254.82229 -1251.40224 308.62192 DYNA PROP> 20.99235 -993.94108 261.97640 2.63887 262.92644 DYNA INTERN> 74.81556 114.22667 0.00000 43.07088 34.43551 DYNA EXTERN> -184.05680 -1185.09752 0.00000 -148.79654 0.00000 DYNA PRESS> 0.00000 -175.28429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.57995 254.82229 -1251.40224 308.62192 DYNA PROP> 20.99235 -994.64423 261.97640 1.93572 262.92644 DYNA INTERN> 74.81556 114.22667 0.00000 43.07088 34.43551 DYNA EXTERN> -184.05680 -1185.09752 0.00000 -148.79654 0.00000 DYNA PRESS> 0.00000 -175.28429 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 -996.22107 239.71416 -1235.93523 290.32408 DYNA PROP> 22.36818 -994.02054 247.40771 2.20053 152.44635 DYNA INTERN> 79.67821 119.73914 0.00000 42.32504 39.49026 DYNA EXTERN> -178.19170 -1191.03519 0.00000 -147.94099 0.00000 DYNA PRESS> 0.00000 -101.63090 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 -996.54403 230.69914 -1227.24317 279.40575 DYNA PROP> 21.65778 -994.03985 238.04291 2.50418 490.10883 DYNA INTERN> 83.21660 130.45944 0.00000 39.84401 40.66523 DYNA EXTERN> -181.54121 -1189.70896 0.00000 -150.17828 0.00000 DYNA PRESS> 0.00000 -326.73922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.54403 230.69914 -1227.24317 279.40575 DYNA PROP> 21.65778 -992.90622 238.04291 3.63781 490.10883 DYNA INTERN> 83.21660 130.45944 0.00000 39.84401 40.66523 DYNA EXTERN> -181.54121 -1189.70896 0.00000 -150.17828 0.00000 DYNA PRESS> 0.00000 -326.73922 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 -996.56980 259.96089 -1256.53068 314.84541 DYNA PROP> 20.73450 -994.00450 267.05366 2.56529 274.51779 DYNA INTERN> 77.05000 118.30680 0.00000 37.75149 36.26499 DYNA EXTERN> -185.80024 -1190.31752 0.00000 -149.78620 0.00000 DYNA PRESS> 0.00000 -183.01186 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 -996.72487 265.73311 -1262.45798 321.83630 DYNA PROP> 20.35708 -993.98428 272.48611 2.74059 256.68850 DYNA INTERN> 74.82166 108.01169 0.00000 32.88645 29.54794 DYNA EXTERN> -180.79160 -1176.76243 0.00000 -150.17170 0.00000 DYNA PRESS> 0.00000 -171.12567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.40072 247.33878 -1243.73950 299.55845 AVER PROP> 21.37695 -993.95732 254.67035 2.44340 250.33548 AVER INTERN> 80.71874 112.87886 0.00000 41.56923 37.11998 AVER EXTERN> -181.65626 -1184.48824 0.00000 -149.88180 0.00000 AVER PRESS> 0.00000 -166.89032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1076.00000 0.44744 9.06026 9.36014 10.97311 FLUC PROP> 0.68094 0.09403 8.77286 0.48295 238.55491 FLUC INTERN> 6.46880 7.81004 0.00000 4.99354 3.86122 FLUC EXTERN> 7.18044 8.03591 0.00000 1.78954 0.00000 FLUC PRESS> 0.00000 159.03660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.73157158E-04 -1.73157158E-04 E AT STEP 0 : -993.87066 -993.87066 CORR. COEFFICIENT : -0.53158368 -0.53158368 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72487 265.73311 -1262.45798 321.83630 DYNA PROP> 20.35708 -993.52989 272.48611 3.19499 256.68850 DYNA INTERN> 74.82166 108.01169 0.00000 32.88645 29.54794 DYNA EXTERN> -180.79160 -1176.76243 0.00000 -150.17170 0.00000 DYNA PRESS> 0.00000 -171.12567 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 -995.63233 237.57589 -1233.20823 287.73436 DYNA PROP> 22.46594 -994.20217 245.59604 1.43017 339.87359 DYNA INTERN> 82.37514 121.41810 0.00000 35.56372 43.80003 DYNA EXTERN> -180.35124 -1182.19956 0.00000 -153.81442 0.00000 DYNA PRESS> 0.00000 -226.58239 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 -996.39461 245.08487 -1241.47947 296.82867 DYNA PROP> 20.98592 -994.05901 252.46387 2.33560 396.09455 DYNA INTERN> 77.80815 123.13412 0.00000 36.21801 35.23827 DYNA EXTERN> -180.82990 -1176.45816 0.00000 -156.58997 0.00000 DYNA PRESS> 0.00000 -264.06303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.39461 245.08487 -1241.47947 296.82867 DYNA PROP> 20.98592 -991.89873 252.46387 4.49588 396.09455 DYNA INTERN> 77.80815 123.13412 0.00000 36.21801 35.23827 DYNA EXTERN> -180.82990 -1176.45816 0.00000 -156.58997 0.00000 DYNA PRESS> 0.00000 -264.06303 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 -996.78089 259.32323 -1256.10412 314.07313 DYNA PROP> 20.92541 -993.98843 266.15204 2.79247 -15.63151 DYNA INTERN> 71.07341 115.70767 0.00000 33.91851 43.78402 DYNA EXTERN> -164.84655 -1203.71614 0.00000 -152.02505 0.00000 DYNA PRESS> 0.00000 10.42101 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 -995.59216 246.90574 -1242.49790 299.03398 DYNA PROP> 21.69634 -993.91181 254.73425 1.68035 223.96946 DYNA INTERN> 84.75913 118.60584 0.00000 34.51652 34.75253 DYNA EXTERN> -181.80312 -1184.35796 0.00000 -148.97084 0.00000 DYNA PRESS> 0.00000 -149.31297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.59216 246.90574 -1242.49790 299.03398 DYNA PROP> 21.69634 -992.11412 254.73425 3.47804 223.96946 DYNA INTERN> 84.75913 118.60584 0.00000 34.51652 34.75253 DYNA EXTERN> -181.80312 -1184.35796 0.00000 -148.97084 0.00000 DYNA PRESS> 0.00000 -149.31297 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 -995.97990 249.71166 -1245.69156 302.43230 DYNA PROP> 21.39881 -993.83642 256.90326 2.14348 561.31768 DYNA INTERN> 86.38305 98.66181 0.00000 38.16154 32.45136 DYNA EXTERN> -173.63296 -1180.69062 0.00000 -147.02574 0.00000 DYNA PRESS> 0.00000 -374.21179 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 -996.58052 255.40507 -1251.98559 309.32775 DYNA PROP> 20.52904 -993.73044 261.95874 2.85008 -46.84062 DYNA INTERN> 79.71073 107.98146 0.00000 37.57708 27.38791 DYNA EXTERN> -174.52864 -1185.18145 0.00000 -144.93268 0.00000 DYNA PRESS> 0.00000 31.22708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98437 OLD TEMPERATURE - 309.3277 NEW TEMPERATURE - 299.7357 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6666863 VELOCITY : 8.79572813E-15 -1.54115821E-14 -3.71536743E-03 ANGULAR MOMENTUM : 12.655773 -272.63205 3.17825535E-10 KINETIC ENERGY : 2.42753974E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.73431 247.25128 -1251.98559 299.45248 DYNA PROP> 20.52904 -1002.54946 253.80193 2.18485 -48.09126 DYNA INTERN> 79.71073 107.98146 0.00000 37.57708 27.38791 DYNA EXTERN> -174.52864 -1185.18145 0.00000 -144.93268 0.00000 DYNA PRESS> 0.00000 32.06084 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 -1004.52759 236.65206 -1241.17965 286.61548 DYNA PROP> 20.37233 -1002.20948 243.26817 2.31811 267.25505 DYNA INTERN> 71.85417 116.52715 0.00000 37.35191 40.67591 DYNA EXTERN> -173.51770 -1189.07397 0.00000 -144.99712 0.00000 DYNA PRESS> 0.00000 -178.17003 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 -1004.54825 246.88140 -1251.42965 299.00451 DYNA PROP> 20.28218 -1002.21953 253.43233 2.32873 -260.83106 DYNA INTERN> 70.48429 124.71065 0.00000 31.28936 38.58930 DYNA EXTERN> -174.61582 -1196.29488 0.00000 -145.59256 0.00000 DYNA PRESS> 0.00000 173.88738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.54825 246.88140 -1251.42965 299.00451 DYNA PROP> 20.28218 -1001.66369 253.43233 2.88456 -260.83106 DYNA INTERN> 70.48429 124.71065 0.00000 31.28936 38.58930 DYNA EXTERN> -174.61582 -1196.29488 0.00000 -145.59256 0.00000 DYNA PRESS> 0.00000 173.88738 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 -1003.74036 235.35928 -1239.09964 285.04977 DYNA PROP> 22.17521 -1002.33682 242.90608 1.40354 752.70677 DYNA INTERN> 85.87732 106.31474 0.00000 39.39857 45.12569 DYNA EXTERN> -189.61352 -1176.77967 0.00000 -149.42277 0.00000 DYNA PRESS> 0.00000 -501.80451 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 -1004.91692 243.26160 -1248.17852 294.62047 DYNA PROP> 20.52335 -1002.31434 249.64068 2.60258 433.72569 DYNA INTERN> 79.97732 115.63767 0.00000 42.23561 33.45069 DYNA EXTERN> -185.43740 -1184.73010 0.00000 -149.31231 0.00000 DYNA PRESS> 0.00000 -289.15046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.60801 246.97484 -1246.58285 299.11768 AVER PROP> 20.93381 -997.28993 253.92788 2.31807 252.96939 AVER INTERN> 77.78063 115.02057 0.00000 37.47700 36.50473 AVER EXTERN> -178.85221 -1185.35838 0.00000 -149.15518 0.00000 AVER PRESS> 0.00000 -168.64626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1078.00000 4.00621 8.89349 8.69976 10.77113 FLUC PROP> 0.61743 4.05525 8.74955 0.39811 265.71984 FLUC INTERN> 6.05033 7.52483 0.00000 4.20232 4.02523 FLUC EXTERN> 7.92200 8.57953 0.00000 3.63501 0.00000 FLUC PRESS> 0.00000 177.14656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18309430E-02 -1.18309430E-02 E AT STEP 0 : -991.36855 -991.36855 CORR. COEFFICIENT : -0.84219230 -0.84219230 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.91692 243.26160 -1248.17852 294.62047 DYNA PROP> 20.52335 -1001.09814 249.64068 3.81878 433.72569 DYNA INTERN> 79.97732 115.63767 0.00000 42.23561 33.45069 DYNA EXTERN> -185.43740 -1184.73010 0.00000 -149.31231 0.00000 DYNA PRESS> 0.00000 -289.15046 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 -1005.62674 258.03912 -1263.66586 312.51791 DYNA PROP> 18.99588 -1002.22868 263.67832 3.39806 -253.60160 DYNA INTERN> 65.33606 101.32677 0.00000 40.50905 35.78005 DYNA EXTERN> -171.35520 -1186.91566 0.00000 -148.34693 0.00000 DYNA PRESS> 0.00000 169.06773 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 -1003.94328 237.53694 -1241.48023 287.68719 DYNA PROP> 21.53727 -1002.29636 244.81189 1.64692 -48.80457 DYNA INTERN> 77.94136 115.51973 0.00000 51.92256 35.95763 DYNA EXTERN> -182.30652 -1191.83653 0.00000 -148.67847 0.00000 DYNA PRESS> 0.00000 32.53638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.94328 237.53694 -1241.48023 287.68719 DYNA PROP> 21.53727 -1001.20210 244.81189 2.74119 -48.80457 DYNA INTERN> 77.94136 115.51973 0.00000 51.92256 35.95763 DYNA EXTERN> -182.30652 -1191.83653 0.00000 -148.67847 0.00000 DYNA PRESS> 0.00000 32.53638 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 -1004.48057 243.02092 -1247.50149 294.32898 DYNA PROP> 20.30713 -1002.19307 249.43181 2.28750 559.28099 DYNA INTERN> 70.92196 110.33659 0.00000 39.11397 42.10057 DYNA EXTERN> -176.71693 -1184.72966 0.00000 -148.52798 0.00000 DYNA PRESS> 0.00000 -372.85399 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 -1004.37387 248.42947 -1252.80334 300.87941 DYNA PROP> 20.56170 -1002.11998 255.09270 2.25389 271.79905 DYNA INTERN> 77.10361 104.34641 0.00000 39.40071 40.92162 DYNA EXTERN> -180.15900 -1184.35065 0.00000 -150.06603 0.00000 DYNA PRESS> 0.00000 -181.19937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.37387 248.42947 -1252.80334 300.87941 DYNA PROP> 20.56170 -1001.31071 255.09270 3.06316 271.79905 DYNA INTERN> 77.10361 104.34641 0.00000 39.40071 40.92162 DYNA EXTERN> -180.15900 -1184.35065 0.00000 -150.06603 0.00000 DYNA PRESS> 0.00000 -181.19937 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 -1004.50157 243.02764 -1247.52922 294.33712 DYNA PROP> 20.81296 -1002.18556 249.67703 2.31601 223.49371 DYNA INTERN> 83.17198 101.85321 0.00000 40.11801 33.85474 DYNA EXTERN> -174.07676 -1180.58022 0.00000 -151.87017 0.00000 DYNA PRESS> 0.00000 -148.99580 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 -1004.64566 251.76140 -1256.40707 304.91481 DYNA PROP> 20.47278 -1002.25254 258.41481 2.39312 258.37860 DYNA INTERN> 81.73593 101.72521 0.00000 39.97771 29.63558 DYNA EXTERN> -181.03254 -1176.93624 0.00000 -151.51273 0.00000 DYNA PRESS> 0.00000 -172.25240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.64566 251.76140 -1256.40707 304.91481 DYNA PROP> 20.47278 -1002.46869 258.41481 2.17698 258.37860 DYNA INTERN> 81.73593 101.72521 0.00000 39.97771 29.63558 DYNA EXTERN> -181.03254 -1176.93624 0.00000 -151.51273 0.00000 DYNA PRESS> 0.00000 -172.25240 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 -1004.81383 249.73342 -1254.54725 302.45866 DYNA PROP> 20.15993 -1002.18934 256.35213 2.62448 379.33523 DYNA INTERN> 70.45207 119.10477 0.00000 51.37481 33.20586 DYNA EXTERN> -194.95548 -1181.89760 0.00000 -151.83168 0.00000 DYNA PRESS> 0.00000 -252.89015 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 -1004.58405 260.10089 -1264.68494 315.01498 DYNA PROP> 20.38630 -1002.16455 266.94491 2.41950 304.41933 DYNA INTERN> 78.13309 114.68992 0.00000 36.48343 35.09951 DYNA EXTERN> -182.68925 -1195.38128 0.00000 -151.02035 0.00000 DYNA PRESS> 0.00000 -202.94622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.58405 260.10089 -1264.68494 315.01498 DYNA PROP> 20.38630 -1002.04051 266.94491 2.54354 304.41933 DYNA INTERN> 78.13309 114.68992 0.00000 36.48343 35.09951 DYNA EXTERN> -182.68925 -1195.38128 0.00000 -151.02035 0.00000 DYNA PRESS> 0.00000 -202.94622 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 -1004.60874 233.30819 -1237.91693 282.56563 DYNA PROP> 21.37763 -1002.14072 240.18476 2.46803 51.40083 DYNA INTERN> 81.16455 120.17248 0.00000 34.25359 39.19983 DYNA EXTERN> -171.92443 -1189.98299 0.00000 -150.79996 0.00000 DYNA PRESS> 0.00000 -34.26722 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 -1005.02566 242.10824 -1247.13390 293.22361 DYNA PROP> 20.55124 -1002.19212 248.66202 2.83354 6.21480 DYNA INTERN> 73.75519 112.94563 0.00000 38.70966 30.82651 DYNA EXTERN> -180.01402 -1171.03188 0.00000 -152.32500 0.00000 DYNA PRESS> 0.00000 -4.14320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.48384 244.99794 -1249.48179 296.72340 AVER PROP> 20.75633 -1002.21402 251.80917 2.26983 244.13641 AVER INTERN> 77.55708 112.88611 0.00000 40.83013 34.68495 AVER EXTERN> -179.55511 -1185.38824 0.00000 -150.49670 0.00000 AVER PRESS> 0.00000 -162.75761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1080.00000 0.38947 8.11792 8.36342 9.83183 FLUC PROP> 0.68730 0.07243 7.89529 0.42284 253.38540 FLUC INTERN> 6.12255 7.43946 0.00000 5.12470 4.14155 FLUC EXTERN> 7.98595 8.25522 0.00000 1.62996 0.00000 FLUC PRESS> 0.00000 168.92360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24474164E-04 1.24474164E-04 E AT STEP 0 : -1002.2763 -1002.2763 CORR. COEFFICIENT : 0.49611918 0.49611918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.02566 242.10824 -1247.13390 293.22361 DYNA PROP> 20.55124 -1002.82787 248.66202 2.19780 6.21480 DYNA INTERN> 73.75519 112.94563 0.00000 38.70966 30.82651 DYNA EXTERN> -180.01402 -1171.03188 0.00000 -152.32500 0.00000 DYNA PRESS> 0.00000 -4.14320 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 -1004.69788 256.56328 -1261.26116 310.73048 DYNA PROP> 20.04729 -1002.17575 263.39121 2.52213 695.97412 DYNA INTERN> 68.16603 114.95627 0.00000 37.21066 36.60329 DYNA EXTERN> -186.39898 -1180.21543 0.00000 -151.58301 0.00000 DYNA PRESS> 0.00000 -463.98274 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 -1004.22599 233.69547 -1237.92146 283.03468 DYNA PROP> 22.20219 -1002.19544 241.02764 2.03055 543.80570 DYNA INTERN> 94.81380 108.10410 0.00000 40.34221 35.45956 DYNA EXTERN> -181.98154 -1183.14118 0.00000 -151.51840 0.00000 DYNA PRESS> 0.00000 -362.53714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.22599 233.69547 -1237.92146 283.03468 DYNA PROP> 22.20219 -1003.88112 241.02764 0.34486 543.80570 DYNA INTERN> 94.81380 108.10410 0.00000 40.34221 35.45956 DYNA EXTERN> -181.98154 -1183.14118 0.00000 -151.51840 0.00000 DYNA PRESS> 0.00000 -362.53714 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 -1004.51601 246.55278 -1251.06879 298.60650 DYNA PROP> 21.39922 -1002.15978 253.54419 2.35623 149.26371 DYNA INTERN> 88.82993 107.86499 0.00000 38.40148 28.53325 DYNA EXTERN> -183.01620 -1181.76019 0.00000 -149.92203 0.00000 DYNA PRESS> 0.00000 -99.50914 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 -1004.00423 233.24816 -1237.25239 282.49293 DYNA PROP> 21.77676 -1002.22997 240.84883 1.77426 13.75377 DYNA INTERN> 77.60050 111.52506 0.00000 42.12423 39.37819 DYNA EXTERN> -175.07095 -1179.84748 0.00000 -152.96194 0.00000 DYNA PRESS> 0.00000 -9.16918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.00423 233.24816 -1237.25239 282.49293 DYNA PROP> 21.77676 -999.32502 240.84883 4.67922 13.75377 DYNA INTERN> 77.60050 111.52506 0.00000 42.12423 39.37819 DYNA EXTERN> -175.07095 -1179.84748 0.00000 -152.96194 0.00000 DYNA PRESS> 0.00000 -9.16918 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 -1004.55624 237.99456 -1242.55080 288.24142 DYNA PROP> 21.69601 -1002.23910 245.21842 2.31714 246.64640 DYNA INTERN> 80.75849 107.97772 0.00000 42.95103 37.62879 DYNA EXTERN> -174.97106 -1184.24977 0.00000 -152.64600 0.00000 DYNA PRESS> 0.00000 -164.43093 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 -1004.28606 235.16449 -1239.45054 284.81385 DYNA PROP> 21.40357 -1002.19270 242.50248 2.09336 82.77013 DYNA INTERN> 75.24589 117.50454 0.00000 44.19664 32.51038 DYNA EXTERN> -173.32170 -1184.94060 0.00000 -150.64571 0.00000 DYNA PRESS> 0.00000 -55.18008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.28606 235.16449 -1239.45054 284.81385 DYNA PROP> 21.40357 -1000.17479 242.50248 4.11127 82.77013 DYNA INTERN> 75.24589 117.50454 0.00000 44.19664 32.51038 DYNA EXTERN> -173.32170 -1184.94060 0.00000 -150.64571 0.00000 DYNA PRESS> 0.00000 -55.18008 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 -1004.90671 241.93416 -1246.84086 293.01277 DYNA PROP> 21.22275 -1002.13487 248.79554 2.77183 352.20504 DYNA INTERN> 81.93346 113.05061 0.00000 35.98612 31.72189 DYNA EXTERN> -176.40323 -1183.10330 0.00000 -150.02641 0.00000 DYNA PRESS> 0.00000 -234.80336 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 -1004.39571 233.13206 -1237.52777 282.35232 DYNA PROP> 21.72646 -1002.21747 240.44897 2.17824 270.51528 DYNA INTERN> 81.38799 113.18875 0.00000 37.62036 33.46629 DYNA EXTERN> -174.48779 -1179.65582 0.00000 -149.04755 0.00000 DYNA PRESS> 0.00000 -180.34352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.39571 233.13206 -1237.52777 282.35232 DYNA PROP> 21.72646 -1001.87218 240.44897 2.52352 270.51528 DYNA INTERN> 81.38799 113.18875 0.00000 37.62036 33.46629 DYNA EXTERN> -174.48779 -1179.65582 0.00000 -149.04755 0.00000 DYNA PRESS> 0.00000 -180.34352 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 -1004.66772 232.07602 -1236.74374 281.07332 DYNA PROP> 21.00692 -1002.36618 239.36204 2.30155 123.27216 DYNA INTERN> 68.25710 118.88339 0.00000 48.40098 31.44003 DYNA EXTERN> -170.09425 -1181.35075 0.00000 -152.28025 0.00000 DYNA PRESS> 0.00000 -82.18144 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 -1004.81661 252.00920 -1256.82582 305.21492 DYNA PROP> 20.83449 -1002.18054 258.90755 2.63607 -78.51922 DYNA INTERN> 71.85612 105.12935 0.00000 32.71118 42.96760 DYNA EXTERN> -171.51199 -1188.83753 0.00000 -149.14054 0.00000 DYNA PRESS> 0.00000 52.34614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.55935 241.91088 -1246.47023 292.98458 AVER PROP> 21.06219 -1002.19646 249.00132 2.36289 265.45148 AVER INTERN> 77.77647 111.71060 0.00000 39.61392 35.44798 AVER EXTERN> -178.83580 -1181.23679 0.00000 -150.94661 0.00000 AVER PRESS> 0.00000 -176.96766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1082.00000 0.42032 9.13775 9.38460 11.06697 FLUC PROP> 0.67045 0.08927 8.89026 0.44838 267.70847 FLUC INTERN> 6.12980 7.11403 0.00000 4.31539 4.47249 FLUC EXTERN> 7.44138 7.28039 0.00000 1.52113 0.00000 FLUC PRESS> 0.00000 178.47231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88027285E-04 -1.88027285E-04 E AT STEP 0 : -1002.1024 -1002.1024 CORR. COEFFICIENT : -0.60804686 -0.60804686 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.81661 252.00920 -1256.82582 305.21492 DYNA PROP> 20.83449 -1003.72543 258.90755 1.09119 -78.51922 DYNA INTERN> 71.85612 105.12935 0.00000 32.71118 42.96760 DYNA EXTERN> -171.51199 -1188.83753 0.00000 -149.14054 0.00000 DYNA PRESS> 0.00000 52.34614 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 -1003.99096 244.78095 -1248.77192 296.46060 DYNA PROP> 22.10203 -1002.14251 252.32798 1.84845 167.85791 DYNA INTERN> 77.80451 109.40487 0.00000 33.78940 43.56583 DYNA EXTERN> -182.60502 -1181.96495 0.00000 -148.76656 0.00000 DYNA PRESS> 0.00000 -111.90527 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 -1004.81269 253.25986 -1258.07255 306.72963 DYNA PROP> 20.89754 -1002.11833 259.81134 2.69436 624.07812 DYNA INTERN> 75.80291 108.67324 0.00000 42.35498 31.96704 DYNA EXTERN> -178.45446 -1186.23048 0.00000 -152.18579 0.00000 DYNA PRESS> 0.00000 -416.05208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.81269 253.25986 -1258.07255 306.72963 DYNA PROP> 20.89754 -1001.59120 259.81134 3.22149 624.07812 DYNA INTERN> 75.80291 108.67324 0.00000 42.35498 31.96704 DYNA EXTERN> -178.45446 -1186.23048 0.00000 -152.18579 0.00000 DYNA PRESS> 0.00000 -416.05208 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 -1003.91639 227.01932 -1230.93571 274.94902 DYNA PROP> 22.07926 -1002.17581 234.33893 1.74058 364.33824 DYNA INTERN> 87.23705 112.70145 0.00000 40.19819 35.48753 DYNA EXTERN> -182.84437 -1172.10413 0.00000 -151.61143 0.00000 DYNA PRESS> 0.00000 -242.89216 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 -1004.14350 248.79700 -1252.94050 301.32453 DYNA PROP> 21.45109 -1002.19591 255.78849 1.94759 3.10948 DYNA INTERN> 93.74024 103.53940 0.00000 32.11005 31.87196 DYNA EXTERN> -182.89384 -1178.90164 0.00000 -152.40667 0.00000 DYNA PRESS> 0.00000 -2.07299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.14350 248.79700 -1252.94050 301.32453 DYNA PROP> 21.45109 -1000.87662 255.78849 3.26688 3.10948 DYNA INTERN> 93.74024 103.53940 0.00000 32.11005 31.87196 DYNA EXTERN> -182.89384 -1178.90164 0.00000 -152.40667 0.00000 DYNA PRESS> 0.00000 -2.07299 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 -1004.21126 243.20397 -1247.41523 294.55067 DYNA PROP> 20.60381 -1002.09002 249.95363 2.12124 261.88265 DYNA INTERN> 77.49451 113.19800 0.00000 44.17736 31.21180 DYNA EXTERN> -178.16648 -1185.47092 0.00000 -149.85950 0.00000 DYNA PRESS> 0.00000 -174.58843 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 -1004.74798 241.09716 -1245.84515 291.99906 DYNA PROP> 19.28337 -1002.04758 247.11713 2.70041 133.39395 DYNA INTERN> 62.19932 126.17969 0.00000 45.33192 34.50829 DYNA EXTERN> -188.08859 -1178.61333 0.00000 -147.36244 0.00000 DYNA PRESS> 0.00000 -88.92930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.74798 241.09716 -1245.84515 291.99906 DYNA PROP> 19.28337 -1000.69405 247.11713 4.05393 133.39395 DYNA INTERN> 62.19932 126.17969 0.00000 45.33192 34.50829 DYNA EXTERN> -188.08859 -1178.61333 0.00000 -147.36244 0.00000 DYNA PRESS> 0.00000 -88.92930 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 -1004.89514 254.68567 -1259.58081 308.45646 DYNA PROP> 19.82879 -1002.08197 260.63000 2.81317 386.98337 DYNA INTERN> 78.31069 101.83507 0.00000 33.02925 35.48438 DYNA EXTERN> -177.17716 -1186.87389 0.00000 -144.18914 0.00000 DYNA PRESS> 0.00000 -257.98891 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 -1004.84026 255.04689 -1259.88715 308.89394 DYNA PROP> 19.22316 -1002.05724 260.83617 2.78302 533.93729 DYNA INTERN> 75.21047 112.92128 0.00000 40.54123 34.21225 DYNA EXTERN> -181.99392 -1192.76215 0.00000 -148.01632 0.00000 DYNA PRESS> 0.00000 -355.95819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.84026 255.04689 -1259.88715 308.89394 DYNA PROP> 19.22316 -1003.34404 260.83617 1.49623 533.93729 DYNA INTERN> 75.21047 112.92128 0.00000 40.54123 34.21225 DYNA EXTERN> -181.99392 -1192.76215 0.00000 -148.01632 0.00000 DYNA PRESS> 0.00000 -355.95819 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 -1004.14368 234.97930 -1239.12298 284.58957 DYNA PROP> 20.61845 -1002.19816 241.56064 1.94552 121.34126 DYNA INTERN> 76.65969 113.43959 0.00000 38.24497 43.51477 DYNA EXTERN> -182.58351 -1181.18986 0.00000 -147.20865 0.00000 DYNA PRESS> 0.00000 -80.89417 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 -1004.14284 245.89743 -1250.04026 297.81279 DYNA PROP> 20.60995 -1002.11578 252.52554 2.02706 328.11213 DYNA INTERN> 78.80519 100.48517 0.00000 38.82443 38.10817 DYNA EXTERN> -178.68863 -1182.37642 0.00000 -145.19816 0.00000 DYNA PRESS> 0.00000 -218.74142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.37348 243.17760 -1247.55108 294.51874 AVER PROP> 20.52419 -1002.14533 249.86166 2.22815 242.63832 AVER INTERN> 76.58486 110.49393 0.00000 40.23924 35.37587 AVER EXTERN> -179.37986 -1181.89327 0.00000 -148.97185 0.00000 AVER PRESS> 0.00000 -161.75888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1084.00000 0.39269 8.56443 8.81337 10.37261 FLUC PROP> 0.71329 0.05522 8.35355 0.42159 253.03310 FLUC INTERN> 6.40455 7.03164 0.00000 5.42339 3.94591 FLUC EXTERN> 6.64176 7.14686 0.00000 2.35372 0.00000 FLUC PRESS> 0.00000 168.68873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.44343917E-05 5.44343917E-05 E AT STEP 0 : -1002.1726 -1002.1726 CORR. COEFFICIENT : 0.28457788 0.28457788 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.14284 245.89743 -1250.04026 297.81279 DYNA PROP> 20.60995 -1002.34129 252.52554 1.80154 328.11213 DYNA INTERN> 78.80519 100.48517 0.00000 38.82443 38.10817 DYNA EXTERN> -178.68863 -1182.37642 0.00000 -145.19816 0.00000 DYNA PRESS> 0.00000 -218.74142 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 -1004.41727 246.79715 -1251.21441 298.90247 DYNA PROP> 20.34138 -1002.19653 253.11426 2.22074 -331.74798 DYNA INTERN> 77.84680 107.93700 0.00000 41.80747 33.26110 DYNA EXTERN> -164.61411 -1200.38340 0.00000 -147.06927 0.00000 DYNA PRESS> 0.00000 221.16532 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 -1004.70909 249.18865 -1253.89773 301.79887 DYNA PROP> 20.19659 -1002.21074 255.41030 2.49835 394.53245 DYNA INTERN> 79.67971 108.43117 0.00000 41.85976 33.39363 DYNA EXTERN> -183.99578 -1181.93361 0.00000 -151.33261 0.00000 DYNA PRESS> 0.00000 -263.02163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.70909 249.18865 -1253.89773 301.79887 DYNA PROP> 20.19659 -1000.61696 255.41030 4.09212 394.53245 DYNA INTERN> 79.67971 108.43117 0.00000 41.85976 33.39363 DYNA EXTERN> -183.99578 -1181.93361 0.00000 -151.33261 0.00000 DYNA PRESS> 0.00000 -263.02163 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 -1005.13710 244.48518 -1249.62228 296.10237 DYNA PROP> 18.95737 -1002.15957 250.35525 2.97754 6.25129 DYNA INTERN> 59.32169 110.50681 0.00000 39.76825 31.45156 DYNA EXTERN> -164.20614 -1174.58558 0.00000 -151.87887 0.00000 DYNA PRESS> 0.00000 -4.16753 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 -1004.08317 226.33692 -1230.42009 274.12256 DYNA PROP> 20.87029 -1002.38898 233.20337 1.69419 754.31514 DYNA INTERN> 78.38434 120.24026 0.00000 39.65714 44.72731 DYNA EXTERN> -179.21668 -1180.86610 0.00000 -153.34636 0.00000 DYNA PRESS> 0.00000 -502.87676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.08317 226.33692 -1230.42009 274.12256 DYNA PROP> 20.87029 -1004.13726 233.20337 -0.05409 754.31514 DYNA INTERN> 78.38434 120.24026 0.00000 39.65714 44.72731 DYNA EXTERN> -179.21668 -1180.86610 0.00000 -153.34636 0.00000 DYNA PRESS> 0.00000 -502.87676 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 -1004.63254 251.46337 -1256.09591 304.55385 DYNA PROP> 20.05980 -1002.14289 257.59664 2.48965 190.18492 DYNA INTERN> 71.36052 110.99310 0.00000 31.82956 33.27126 DYNA EXTERN> -168.70627 -1185.77693 0.00000 -149.06715 0.00000 DYNA PRESS> 0.00000 -126.78994 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 -1003.85908 241.24213 -1245.10121 292.17464 DYNA PROP> 20.83699 -1002.12826 248.07933 1.73082 38.66891 DYNA INTERN> 80.24451 105.30467 0.00000 39.63867 34.77109 DYNA EXTERN> -171.35238 -1184.72316 0.00000 -148.98460 0.00000 DYNA PRESS> 0.00000 -25.77927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.85908 241.24213 -1245.10121 292.17464 DYNA PROP> 20.83699 -1001.11531 248.07933 2.74377 38.66891 DYNA INTERN> 80.24451 105.30467 0.00000 39.63867 34.77109 DYNA EXTERN> -171.35238 -1184.72316 0.00000 -148.98460 0.00000 DYNA PRESS> 0.00000 -25.77927 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 -1004.69645 254.89930 -1259.59575 308.71519 DYNA PROP> 19.56334 -1002.05048 260.80586 2.64598 223.61154 DYNA INTERN> 64.55641 102.60374 0.00000 51.66496 37.45154 DYNA EXTERN> -188.42844 -1175.20824 0.00000 -152.23572 0.00000 DYNA PRESS> 0.00000 -149.07436 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 -1003.91002 249.14157 -1253.05158 301.74185 DYNA PROP> 20.74045 -1002.16598 255.74703 1.74404 610.64391 DYNA INTERN> 79.62618 114.59691 0.00000 44.99348 34.73118 DYNA EXTERN> -184.33000 -1189.84083 0.00000 -152.82850 0.00000 DYNA PRESS> 0.00000 -407.09594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.91002 249.14157 -1253.05158 301.74185 DYNA PROP> 20.74045 -1002.88308 255.74703 1.02694 610.64391 DYNA INTERN> 79.62618 114.59691 0.00000 44.99348 34.73118 DYNA EXTERN> -184.33000 -1189.84083 0.00000 -152.82850 0.00000 DYNA PRESS> 0.00000 -407.09594 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 -1003.59196 233.31634 -1236.90830 282.57550 DYNA PROP> 21.34186 -1002.34324 240.42773 1.24873 501.59622 DYNA INTERN> 84.43301 118.50390 0.00000 34.61283 43.69901 DYNA EXTERN> -180.30292 -1184.25593 0.00000 -153.59821 0.00000 DYNA PRESS> 0.00000 -334.39748 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 -1004.34975 234.60322 -1238.95296 284.13408 DYNA PROP> 20.46204 -1002.23892 241.00829 2.11082 -436.41441 DYNA INTERN> 76.17302 104.22773 0.00000 47.43224 32.66498 DYNA EXTERN> -161.34786 -1185.22491 0.00000 -152.87817 0.00000 DYNA PRESS> 0.00000 290.94294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.33020 242.47069 -1246.80089 293.66258 AVER PROP> 20.12202 -1002.18791 248.89497 2.14229 253.87836 AVER INTERN> 73.44945 111.35732 0.00000 41.32939 37.22859 AVER EXTERN> -174.58613 -1184.46386 0.00000 -151.11564 0.00000 AVER PRESS> 0.00000 -169.25224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1086.00000 0.36469 8.75614 8.97333 10.60479 FLUC PROP> 0.59654 0.09332 8.55230 0.38580 291.85289 FLUC INTERN> 5.77118 6.70774 0.00000 5.05384 3.79618 FLUC EXTERN> 7.07849 6.63238 0.00000 2.52929 0.00000 FLUC PRESS> 0.00000 194.56859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.18304513E-05 3.18304513E-05 E AT STEP 0 : -1002.2038 -1002.2038 CORR. COEFFICIENT : 9.84639678E-02 9.84639678E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.34975 234.60322 -1238.95296 284.13408 DYNA PROP> 20.46204 -1000.47389 241.00829 3.87586 -436.41441 DYNA INTERN> 76.17302 104.22773 0.00000 47.43224 32.66498 DYNA EXTERN> -161.34786 -1185.22491 0.00000 -152.87817 0.00000 DYNA PRESS> 0.00000 290.94294 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 -1004.29306 245.49673 -1249.78979 297.32750 DYNA PROP> 20.09505 -1002.24032 251.94931 2.05274 300.94567 DYNA INTERN> 70.76988 118.41856 0.00000 44.04734 32.26465 DYNA EXTERN> -174.49487 -1190.53098 0.00000 -150.26437 0.00000 DYNA PRESS> 0.00000 -200.63045 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 -1004.61102 247.52892 -1252.13994 299.78873 DYNA PROP> 19.10375 -1002.14013 253.72478 2.47089 578.28634 DYNA INTERN> 74.23734 117.99641 0.00000 31.94680 35.90280 DYNA EXTERN> -169.37635 -1188.90510 0.00000 -153.94183 0.00000 DYNA PRESS> 0.00000 -385.52423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543200 1086.40000 -1004.61102 247.52892 -1252.13994 299.78873 DYNA PROP> 19.10375 -1001.50117 253.72478 3.10985 578.28634 DYNA INTERN> 74.23734 117.99641 0.00000 31.94680 35.90280 DYNA EXTERN> -169.37635 -1188.90510 0.00000 -153.94183 0.00000 DYNA PRESS> 0.00000 -385.52423 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 -1004.25073 238.93718 -1243.18791 289.38305 DYNA PROP> 20.40419 -1002.21357 245.40546 2.03716 412.42570 DYNA INTERN> 74.03327 120.39872 0.00000 36.49254 32.33850 DYNA EXTERN> -179.12600 -1172.54000 0.00000 -154.78493 0.00000 DYNA PRESS> 0.00000 -274.95047 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 -1004.61354 246.93249 -1251.54603 299.06638 DYNA PROP> 19.81547 -1002.18732 253.05543 2.42622 210.77711 DYNA INTERN> 74.06954 109.87930 0.00000 32.93938 41.06242 DYNA EXTERN> -162.78737 -1192.79485 0.00000 -153.91445 0.00000 DYNA PRESS> 0.00000 -140.51807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.61354 246.93249 -1251.54603 299.06638 DYNA PROP> 19.81547 -1002.77187 253.05543 1.84167 210.77711 DYNA INTERN> 74.06954 109.87930 0.00000 32.93938 41.06242 DYNA EXTERN> -162.78737 -1192.79485 0.00000 -153.91445 0.00000 DYNA PRESS> 0.00000 -140.51807 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 -1004.85090 245.47186 -1250.32276 297.29737 DYNA PROP> 19.36492 -1002.28231 251.68229 2.56859 534.50669 DYNA INTERN> 76.46683 108.00400 0.00000 41.20137 33.98491 DYNA EXTERN> -169.61358 -1186.57738 0.00000 -153.78891 0.00000 DYNA PRESS> 0.00000 -356.33779 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 -1004.62476 246.01038 -1250.63514 297.94960 DYNA PROP> 19.98327 -1002.32496 252.35925 2.29980 592.67621 DYNA INTERN> 72.47264 105.65449 0.00000 36.42618 36.33377 DYNA EXTERN> -167.73695 -1179.74697 0.00000 -154.03829 0.00000 DYNA PRESS> 0.00000 -395.11747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.62476 246.01038 -1250.63514 297.94960 DYNA PROP> 19.98327 -1002.44013 252.35925 2.18463 592.67621 DYNA INTERN> 72.47264 105.65449 0.00000 36.42618 36.33377 DYNA EXTERN> -167.73695 -1179.74697 0.00000 -154.03829 0.00000 DYNA PRESS> 0.00000 -395.11747 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 -1004.00341 241.16649 -1245.16989 292.08303 DYNA PROP> 20.59178 -1002.27791 248.09798 1.72550 156.11762 DYNA INTERN> 78.31873 108.72739 0.00000 42.81021 34.32828 DYNA EXTERN> -169.66453 -1188.56654 0.00000 -151.12345 0.00000 DYNA PRESS> 0.00000 -104.07841 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 -1003.99437 227.29628 -1231.29065 275.28445 DYNA PROP> 20.55173 -1002.10159 234.11136 1.89278 225.76940 DYNA INTERN> 77.89917 107.71299 0.00000 46.71823 46.19472 DYNA EXTERN> -166.87175 -1194.11707 0.00000 -148.82694 0.00000 DYNA PRESS> 0.00000 -150.51293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543800 1087.60000 -1003.99437 227.29628 -1231.29065 275.28445 DYNA PROP> 20.55173 -999.08423 234.11136 4.91014 225.76940 DYNA INTERN> 77.89917 107.71299 0.00000 46.71823 46.19472 DYNA EXTERN> -166.87175 -1194.11707 0.00000 -148.82694 0.00000 DYNA PRESS> 0.00000 -150.51293 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 -1005.33153 260.01876 -1265.35029 314.91550 DYNA PROP> 18.87707 -1002.13980 265.75104 3.19173 251.50289 DYNA INTERN> 70.04160 107.18114 0.00000 45.28736 30.38191 DYNA EXTERN> -179.47783 -1186.37939 0.00000 -152.38508 0.00000 DYNA PRESS> 0.00000 -167.66860 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 -1004.45641 244.38322 -1248.83963 295.97889 DYNA PROP> 20.73482 -1002.23936 251.20448 2.21705 225.03667 DYNA INTERN> 78.16140 108.77518 0.00000 36.71066 39.22392 DYNA EXTERN> -178.98309 -1183.00610 0.00000 -149.72160 0.00000 DYNA PRESS> 0.00000 -150.02445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.39353 242.39775 -1246.79128 293.57424 AVER PROP> 20.28924 -1002.22923 248.89266 2.16430 243.02594 AVER INTERN> 76.64441 110.89572 0.00000 40.43022 36.05896 AVER EXTERN> -172.89944 -1185.63690 0.00000 -152.28424 0.00000 AVER PRESS> 0.00000 -162.01729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1088.00000 0.35074 8.35044 8.57127 10.11343 FLUC PROP> 0.62518 0.05462 8.13043 0.37925 261.69220 FLUC INTERN> 5.51431 7.34105 0.00000 5.69848 4.29328 FLUC EXTERN> 6.65159 7.59737 0.00000 1.95436 0.00000 FLUC PRESS> 0.00000 174.46147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.70885594E-06 3.70885594E-06 E AT STEP 0 : -1002.2311 -1002.2311 CORR. COEFFICIENT : 1.96029028E-02 1.96029028E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.45641 244.38322 -1248.83963 295.97889 DYNA PROP> 20.73482 -1002.13753 251.20448 2.31888 225.03667 DYNA INTERN> 78.16140 108.77518 0.00000 36.71066 39.22392 DYNA EXTERN> -178.98309 -1183.00610 0.00000 -149.72160 0.00000 DYNA PRESS> 0.00000 -150.02445 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 -1004.46660 235.86108 -1240.32768 285.65751 DYNA PROP> 21.24144 -1002.13847 242.69493 2.32812 140.04419 DYNA INTERN> 85.30414 106.89835 0.00000 42.50775 34.27936 DYNA EXTERN> -167.15364 -1194.34291 0.00000 -147.82073 0.00000 DYNA PRESS> 0.00000 -93.36279 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 -1005.02682 258.59105 -1263.61787 313.18637 DYNA PROP> 19.75817 -1002.14283 264.96196 2.88399 102.80687 DYNA INTERN> 71.61438 115.33560 0.00000 36.71782 34.52605 DYNA EXTERN> -190.47073 -1182.09615 0.00000 -149.24484 0.00000 DYNA PRESS> 0.00000 -68.53791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.02682 258.59105 -1263.61787 313.18637 DYNA PROP> 19.75817 -1006.34424 264.96196 -1.31742 102.80687 DYNA INTERN> 71.61438 115.33560 0.00000 36.71782 34.52605 DYNA EXTERN> -190.47073 -1182.09615 0.00000 -149.24484 0.00000 DYNA PRESS> 0.00000 -68.53791 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 -1004.69629 251.18686 -1255.88315 304.21896 DYNA PROP> 19.87818 -1002.05369 257.69469 2.64260 402.79332 DYNA INTERN> 74.96521 103.73230 0.00000 38.40001 39.64533 DYNA EXTERN> -170.64903 -1191.56594 0.00000 -150.41103 0.00000 DYNA PRESS> 0.00000 -268.52888 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 -1004.26645 245.87597 -1250.14242 297.78681 DYNA PROP> 20.22748 -1002.13328 252.73324 2.13317 615.43167 DYNA INTERN> 74.37398 111.46874 0.00000 46.64337 36.42119 DYNA EXTERN> -192.47893 -1173.95969 0.00000 -152.61109 0.00000 DYNA PRESS> 0.00000 -410.28778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.26645 245.87597 -1250.14242 297.78681 DYNA PROP> 20.22748 -1001.77288 252.73324 2.49357 615.43167 DYNA INTERN> 74.37398 111.46874 0.00000 46.64337 36.42119 DYNA EXTERN> -192.47893 -1173.95969 0.00000 -152.61109 0.00000 DYNA PRESS> 0.00000 -410.28778 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 -1004.74065 242.60832 -1247.34897 293.82927 DYNA PROP> 20.33384 -1002.14913 249.07664 2.59152 970.06226 DYNA INTERN> 84.83154 98.45536 0.00000 43.74955 40.30890 DYNA EXTERN> -175.75921 -1185.32952 0.00000 -153.60559 0.00000 DYNA PRESS> 0.00000 -646.70817 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 -1004.74397 253.18023 -1257.92420 306.63319 DYNA PROP> 20.14175 -1002.16238 259.65524 2.58160 239.77863 DYNA INTERN> 70.15154 100.00152 0.00000 42.37431 44.01192 DYNA EXTERN> -183.46780 -1175.88275 0.00000 -155.11294 0.00000 DYNA PRESS> 0.00000 -159.85242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.74397 253.18023 -1257.92420 306.63319 DYNA PROP> 20.14175 -1003.05564 259.65524 1.68833 239.77863 DYNA INTERN> 70.15154 100.00152 0.00000 42.37431 44.01192 DYNA EXTERN> -183.46780 -1175.88275 0.00000 -155.11294 0.00000 DYNA PRESS> 0.00000 -159.85242 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 -1004.62236 243.39564 -1248.01800 294.78281 DYNA PROP> 20.14527 -1002.07057 249.89146 2.55179 -67.30654 DYNA INTERN> 70.70918 104.21940 0.00000 51.52150 38.56918 DYNA EXTERN> -174.25658 -1190.31681 0.00000 -148.46387 0.00000 DYNA PRESS> 0.00000 44.87103 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 -1004.06147 230.06504 -1234.12651 278.63777 DYNA PROP> 21.71277 -1002.10990 237.27560 1.95157 98.11779 DYNA INTERN> 80.21992 120.46433 0.00000 44.53378 35.20141 DYNA EXTERN> -171.84065 -1193.53548 0.00000 -149.16983 0.00000 DYNA PRESS> 0.00000 -65.41186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.06147 230.06504 -1234.12651 278.63777 DYNA PROP> 21.71277 -1002.35754 237.27560 1.70393 98.11779 DYNA INTERN> 80.21992 120.46433 0.00000 44.53378 35.20141 DYNA EXTERN> -171.84065 -1193.53548 0.00000 -149.16983 0.00000 DYNA PRESS> 0.00000 -65.41186 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 -1004.59877 242.82450 -1247.42327 294.09108 DYNA PROP> 20.41083 -1002.04809 249.43201 2.55068 225.01951 DYNA INTERN> 81.00743 116.73363 0.00000 40.15263 36.87820 DYNA EXTERN> -175.98569 -1195.75858 0.00000 -150.45089 0.00000 DYNA PRESS> 0.00000 -150.01301 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 -1003.65519 225.98682 -1229.64201 273.69854 DYNA PROP> 21.21658 -1002.20317 233.69156 1.45202 830.78523 DYNA INTERN> 80.52445 119.52082 0.00000 45.67151 39.27084 DYNA EXTERN> -190.46670 -1172.09909 0.00000 -152.06384 0.00000 DYNA PRESS> 0.00000 -553.85682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1004.39925 242.33124 -1246.73049 293.49369 AVER PROP> 20.76159 -1002.12304 249.16214 2.27621 246.13564 AVER INTERN> 80.19957 110.02324 0.00000 42.07933 35.79389 AVER EXTERN> -176.67545 -1187.54438 0.00000 -150.60670 0.00000 AVER PRESS> 0.00000 -164.09042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1090.00000 0.36954 8.32112 8.57951 10.07792 FLUC PROP> 0.60327 0.06742 8.06909 0.39755 249.45565 FLUC INTERN> 6.08393 7.22732 0.00000 4.02537 4.36580 FLUC EXTERN> 6.22909 6.30734 0.00000 1.87774 0.00000 FLUC PRESS> 0.00000 166.30377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18264870E-04 1.18264870E-04 E AT STEP 0 : -1002.1822 -1002.1822 CORR. COEFFICIENT : 0.50638480 0.50638480 VELOCITIES HAVE BEEN SCALED - 1.03700 OLD TEMPERATURE - 273.6985 NEW TEMPERATURE - 294.3277 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7184846 VELOCITY : 4.02148871E-17 -4.84861487E-14 -4.41239062E-03 ANGULAR MOMENTUM : -289.00243 -185.38611 8.95343131E-10 KINETIC ENERGY : 3.42381834E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.89058 242.75143 -1229.64201 294.00259 DYNA PROP> 21.21658 -984.31995 250.46008 2.57063 832.85996 DYNA INTERN> 80.52445 119.52082 0.00000 45.67151 39.27084 DYNA EXTERN> -190.46670 -1172.09909 0.00000 -152.06384 0.00000 DYNA PRESS> 0.00000 -555.23997 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 -987.26949 241.68047 -1228.94996 292.70552 DYNA PROP> 21.74050 -984.97415 248.99779 2.29535 63.10403 DYNA INTERN> 83.59481 110.08859 0.00000 42.34684 39.16904 DYNA EXTERN> -178.15568 -1174.28351 0.00000 -151.71006 0.00000 DYNA PRESS> 0.00000 -42.06935 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 -987.68562 246.25487 -1233.94049 298.24570 DYNA PROP> 20.95721 -984.97284 253.05209 2.71277 -132.16554 DYNA INTERN> 79.71287 126.11488 0.00000 44.22916 33.03144 DYNA EXTERN> -181.36465 -1185.06840 0.00000 -150.59578 0.00000 DYNA PRESS> 0.00000 88.11036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.68562 246.25487 -1233.94049 298.24570 DYNA PROP> 20.95721 -984.01047 253.05209 3.67515 -132.16554 DYNA INTERN> 79.71287 126.11488 0.00000 44.22916 33.03144 DYNA EXTERN> -181.36465 -1185.06840 0.00000 -150.59578 0.00000 DYNA PRESS> 0.00000 88.11036 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 -987.36025 237.81702 -1225.17727 288.02639 DYNA PROP> 21.30079 -984.94886 244.80280 2.41139 609.09243 DYNA INTERN> 91.40038 117.17993 0.00000 51.41497 32.12174 DYNA EXTERN> -178.33149 -1190.87317 0.00000 -148.08962 0.00000 DYNA PRESS> 0.00000 -406.06162 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 -987.58914 247.20845 -1234.79759 299.40061 DYNA PROP> 20.70206 -984.88825 253.84684 2.70089 37.19993 DYNA INTERN> 77.92747 107.02995 0.00000 51.16121 38.52178 DYNA EXTERN> -170.94663 -1191.38935 0.00000 -147.10202 0.00000 DYNA PRESS> 0.00000 -24.79995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98747 OLD TEMPERATURE - 299.4006 NEW TEMPERATURE - 291.9445 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7697125 VELOCITY : -2.55666776E-15 1.20302803E-14 -7.72197377E-03 ANGULAR MOMENTUM : 170.32352 13.121423 -1.42772124E-10 KINETIC ENERGY : 0.10486232 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92696 240.87063 -1234.79759 291.72471 DYNA PROP> 20.70206 -991.71635 247.50743 2.21061 36.39414 DYNA INTERN> 77.92747 107.02995 0.00000 51.16121 38.52178 DYNA EXTERN> -170.94663 -1191.38935 0.00000 -147.10202 0.00000 DYNA PRESS> 0.00000 -24.26276 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 -993.99544 249.28050 -1243.27594 301.91012 DYNA PROP> 20.28003 -991.41144 255.77003 2.58399 132.57219 DYNA INTERN> 71.57159 123.93339 0.00000 44.08395 41.99545 DYNA EXTERN> -186.87911 -1189.70788 0.00000 -148.27332 0.00000 DYNA PRESS> 0.00000 -88.38146 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 -993.98093 237.12246 -1231.10338 287.18519 DYNA PROP> 19.62677 -991.48729 243.76982 2.49364 17.33001 DYNA INTERN> 70.34388 122.18816 0.00000 47.32163 39.88925 DYNA EXTERN> -174.30614 -1189.00368 0.00000 -147.53648 0.00000 DYNA PRESS> 0.00000 -11.55334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.98093 237.12246 -1231.10338 287.18519 DYNA PROP> 19.62677 -990.96712 243.76982 3.01380 17.33001 DYNA INTERN> 70.34388 122.18816 0.00000 47.32163 39.88925 DYNA EXTERN> -174.30614 -1189.00368 0.00000 -147.53648 0.00000 DYNA PRESS> 0.00000 -11.55334 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 -993.63607 241.65989 -1235.29596 292.68060 DYNA PROP> 20.68594 -991.41981 248.52690 2.21626 8.26741 DYNA INTERN> 75.29723 121.64933 0.00000 35.95784 36.70508 DYNA EXTERN> -183.64308 -1174.10828 0.00000 -147.15409 0.00000 DYNA PRESS> 0.00000 -5.51161 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 -993.78437 249.93550 -1243.71986 302.70340 DYNA PROP> 20.49310 -991.42223 256.65961 2.36214 183.23156 DYNA INTERN> 72.66459 117.34129 0.00000 37.02909 41.36509 DYNA EXTERN> -186.05738 -1177.11424 0.00000 -148.94830 0.00000 DYNA PRESS> 0.00000 -122.15438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.78437 249.93550 -1243.71986 302.70340 DYNA PROP> 20.49310 -991.26778 256.65961 2.51658 183.23156 DYNA INTERN> 72.66459 117.34129 0.00000 37.02909 41.36509 DYNA EXTERN> -186.05738 -1177.11424 0.00000 -148.94830 0.00000 DYNA PRESS> 0.00000 -122.15438 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 -993.81160 246.42738 -1240.23898 298.45463 DYNA PROP> 20.93489 -991.27661 253.38338 2.53500 420.26087 DYNA INTERN> 77.54533 122.97657 0.00000 47.73614 32.95641 DYNA EXTERN> -185.49110 -1189.29389 0.00000 -146.66844 0.00000 DYNA PRESS> 0.00000 -280.17391 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 -993.76827 245.39084 -1239.15911 297.19925 DYNA PROP> 20.20456 -991.28574 252.53743 2.48252 237.78792 DYNA INTERN> 68.44369 120.90229 0.00000 44.69911 40.11543 DYNA EXTERN> -176.60251 -1190.12652 0.00000 -146.59059 0.00000 DYNA PRESS> 0.00000 -158.52528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.17277 247.69237 -1238.86515 299.98669 AVER PROP> 20.98806 -988.83899 254.68799 2.33379 250.29444 AVER INTERN> 80.49513 114.43126 0.00000 41.41730 35.93754 AVER EXTERN> -178.91136 -1183.66010 0.00000 -148.57492 0.00000 AVER PRESS> 0.00000 -166.86296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1092.00000 3.12730 8.21937 8.32342 9.95469 FLUC PROP> 0.57427 3.13810 8.01594 0.37172 232.62617 FLUC INTERN> 6.18879 6.88346 0.00000 5.55744 4.44156 FLUC EXTERN> 6.69636 6.50840 0.00000 1.99525 0.00000 FLUC PRESS> 0.00000 155.08411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.16215915E-03 -9.16215915E-03 E AT STEP 0 : -984.25333 -984.25333 CORR. COEFFICIENT : -0.84283155 -0.84283155 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.76827 245.39084 -1239.15911 297.19925 DYNA PROP> 20.20456 -987.29679 252.53743 6.47148 237.78792 DYNA INTERN> 68.44369 120.90229 0.00000 44.69911 40.11543 DYNA EXTERN> -176.60251 -1190.12652 0.00000 -146.59059 0.00000 DYNA PRESS> 0.00000 -158.52528 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 -993.66252 232.59349 -1226.25600 281.70004 DYNA PROP> 21.29258 -991.49734 239.85959 2.16517 669.19907 DYNA INTERN> 86.46667 108.69155 0.00000 50.78977 38.74440 DYNA EXTERN> -174.79417 -1186.14531 0.00000 -150.00891 0.00000 DYNA PRESS> 0.00000 -446.13271 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 -993.30334 245.04047 -1238.34381 296.77490 DYNA PROP> 22.08864 -991.60144 252.85672 1.70190 224.89509 DYNA INTERN> 92.08011 114.38274 0.00000 31.32296 28.97067 DYNA EXTERN> -175.17940 -1177.37156 0.00000 -152.54933 0.00000 DYNA PRESS> 0.00000 -149.93006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.30334 245.04047 -1238.34381 296.77490 DYNA PROP> 22.08864 -988.18034 252.85672 5.12300 224.89509 DYNA INTERN> 92.08011 114.38274 0.00000 31.32296 28.97067 DYNA EXTERN> -175.17940 -1177.37156 0.00000 -152.54933 0.00000 DYNA PRESS> 0.00000 -149.93006 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 -994.40434 245.29744 -1239.70178 297.08613 DYNA PROP> 19.77998 -991.54063 251.80881 2.86371 496.69747 DYNA INTERN> 70.78177 113.55982 0.00000 37.67730 37.73517 DYNA EXTERN> -177.50594 -1164.89661 0.00000 -157.05330 0.00000 DYNA PRESS> 0.00000 -331.13165 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 -993.50461 245.08346 -1238.58808 296.82698 DYNA PROP> 22.51350 -991.65909 252.82563 1.84553 -69.36845 DYNA INTERN> 88.55594 112.69927 0.00000 30.19977 36.92331 DYNA EXTERN> -162.91918 -1189.05348 0.00000 -154.99371 0.00000 DYNA PRESS> 0.00000 46.24563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.50461 245.08346 -1238.58808 296.82698 DYNA PROP> 22.51350 -992.82484 252.82563 0.67977 -69.36845 DYNA INTERN> 88.55594 112.69927 0.00000 30.19977 36.92331 DYNA EXTERN> -162.91918 -1189.05348 0.00000 -154.99371 0.00000 DYNA PRESS> 0.00000 46.24563 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 -993.79575 242.10593 -1235.90168 293.22081 DYNA PROP> 21.67568 -991.42704 249.49498 2.36871 172.38892 DYNA INTERN> 73.94280 114.52180 0.00000 48.92171 37.15488 DYNA EXTERN> -172.77718 -1186.86602 0.00000 -150.79968 0.00000 DYNA PRESS> 0.00000 -114.92595 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 -993.86972 246.95356 -1240.82328 299.09190 DYNA PROP> 21.32345 -991.26197 254.14178 2.60775 390.09535 DYNA INTERN> 80.63360 118.55833 0.00000 42.58039 34.95901 DYNA EXTERN> -177.90446 -1193.24865 0.00000 -146.40151 0.00000 DYNA PRESS> 0.00000 -260.06357 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> 546600 1093.20000 -993.86972 246.95356 -1240.82328 299.09190 DYNA PROP> 21.32345 -989.62257 254.14178 4.24716 390.09535 DYNA INTERN> 80.63360 118.55833 0.00000 42.58039 34.95901 DYNA EXTERN> -177.90446 -1193.24865 0.00000 -146.40151 0.00000 DYNA PRESS> 0.00000 -260.06357 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 -993.91592 255.52534 -1249.44126 309.47340 DYNA PROP> 21.74131 -991.26459 262.81154 2.65133 270.04743 DYNA INTERN> 81.33248 117.58995 0.00000 42.19138 31.15072 DYNA EXTERN> -184.93774 -1192.50340 0.00000 -144.26466 0.00000 DYNA PRESS> 0.00000 -180.03162 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 -992.96794 230.84284 -1223.81078 279.57979 DYNA PROP> 23.26102 -991.38080 239.16239 1.58713 -17.65116 DYNA INTERN> 97.20545 117.19667 0.00000 37.52295 33.78009 DYNA EXTERN> -176.13700 -1183.94074 0.00000 -149.43820 0.00000 DYNA PRESS> 0.00000 11.76744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.96794 230.84284 -1223.81078 279.57979 DYNA PROP> 23.26102 -988.24801 239.16239 4.71993 -17.65116 DYNA INTERN> 97.20545 117.19667 0.00000 37.52295 33.78009 DYNA EXTERN> -176.13700 -1183.94074 0.00000 -149.43820 0.00000 DYNA PRESS> 0.00000 11.76744 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 -994.15362 253.03841 -1247.19203 306.46142 DYNA PROP> 21.03497 -991.22817 260.02483 2.92545 80.38109 DYNA INTERN> 82.58873 105.22843 0.00000 40.74738 30.75860 DYNA EXTERN> -177.41504 -1180.34504 0.00000 -148.75509 0.00000 DYNA PRESS> 0.00000 -53.58739 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 -993.79994 232.42903 -1226.22898 281.50086 DYNA PROP> 21.67650 -991.33523 239.66110 2.46471 533.51386 DYNA INTERN> 80.27359 125.98793 0.00000 43.15620 39.04308 DYNA EXTERN> -187.15743 -1177.18475 0.00000 -150.34759 0.00000 DYNA PRESS> 0.00000 -355.67591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.84316 244.36354 -1238.20670 295.95506 AVER PROP> 21.40778 -991.41970 251.63526 2.42346 257.16380 AVER INTERN> 81.91022 114.02029 0.00000 40.68533 35.57987 AVER EXTERN> -175.39305 -1184.73835 0.00000 -150.27102 0.00000 AVER PRESS> 0.00000 -171.44253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1094.00000 0.44920 8.78494 9.07139 10.63967 FLUC PROP> 0.74732 0.14800 8.52741 0.47717 277.63656 FLUC INTERN> 6.55126 6.97021 0.00000 5.14484 4.23267 FLUC EXTERN> 6.88010 7.22845 0.00000 3.60287 0.00000 FLUC PRESS> 0.00000 185.09104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.06603947E-04 3.06603947E-04 E AT STEP 0 : -991.57316 -991.57316 CORR. COEFFICIENT : 0.59804794 0.59804794 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.79994 232.42903 -1226.22898 281.50086 DYNA PROP> 21.67650 -988.58404 239.66110 5.21591 533.51386 DYNA INTERN> 80.27359 125.98793 0.00000 43.15620 39.04308 DYNA EXTERN> -187.15743 -1177.18475 0.00000 -150.34759 0.00000 DYNA PRESS> 0.00000 -355.67591 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 -994.56470 256.74110 -1251.30580 310.94585 DYNA PROP> 20.49727 -991.51861 263.36642 3.04609 420.68971 DYNA INTERN> 80.04655 101.39913 0.00000 42.38601 32.88001 DYNA EXTERN> -173.89892 -1179.22627 0.00000 -154.89232 0.00000 DYNA PRESS> 0.00000 -280.45980 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 -993.45343 239.70457 -1233.15800 290.31246 DYNA PROP> 21.70604 -991.47678 247.23161 1.97665 429.58637 DYNA INTERN> 82.63102 115.27680 0.00000 46.37415 36.84926 DYNA EXTERN> -181.61674 -1176.96698 0.00000 -155.70551 0.00000 DYNA PRESS> 0.00000 -286.39091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.45343 239.70457 -1233.15800 290.31246 DYNA PROP> 21.70604 -990.61751 247.23161 2.83592 429.58637 DYNA INTERN> 82.63102 115.27680 0.00000 46.37415 36.84926 DYNA EXTERN> -181.61674 -1176.96698 0.00000 -155.70551 0.00000 DYNA PRESS> 0.00000 -286.39091 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 -993.65142 248.52220 -1242.17362 300.99172 DYNA PROP> 21.44722 -991.30466 255.76313 2.34675 146.61530 DYNA INTERN> 77.14673 109.48564 0.00000 43.58660 35.63789 DYNA EXTERN> -174.86050 -1180.37169 0.00000 -152.79830 0.00000 DYNA PRESS> 0.00000 -97.74354 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 -993.56521 240.95483 -1234.52003 291.82668 DYNA PROP> 21.21219 -991.45960 248.29102 2.10560 504.23399 DYNA INTERN> 83.71465 124.47348 0.00000 45.99000 33.62362 DYNA EXTERN> -180.62365 -1188.26712 0.00000 -153.43101 0.00000 DYNA PRESS> 0.00000 -336.15600 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> 547400 1094.80000 -993.56521 240.95483 -1234.52003 291.82668 DYNA PROP> 21.21219 -991.74680 248.29102 1.81841 504.23399 DYNA INTERN> 83.71465 124.47348 0.00000 45.99000 33.62362 DYNA EXTERN> -180.62365 -1188.26712 0.00000 -153.43101 0.00000 DYNA PRESS> 0.00000 -336.15600 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 -994.00559 239.37106 -1233.37665 289.90854 DYNA PROP> 21.07035 -991.44900 246.41792 2.55659 192.38802 DYNA INTERN> 81.47547 113.98139 0.00000 41.79949 33.07819 DYNA EXTERN> -178.53248 -1172.27812 0.00000 -152.90059 0.00000 DYNA PRESS> 0.00000 -128.25868 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 -993.01362 226.38875 -1219.40238 274.18532 DYNA PROP> 22.55127 -991.44704 234.42530 1.56658 676.11026 DYNA INTERN> 88.00753 109.47839 0.00000 49.48932 42.23620 DYNA EXTERN> -179.47964 -1179.35833 0.00000 -149.77584 0.00000 DYNA PRESS> 0.00000 -450.74017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547600 1095.20000 -993.01362 226.38875 -1219.40238 274.18532 DYNA PROP> 22.55127 -988.27237 234.42530 4.74125 676.11026 DYNA INTERN> 88.00753 109.47839 0.00000 49.48932 42.23620 DYNA EXTERN> -179.47964 -1179.35833 0.00000 -149.77584 0.00000 DYNA PRESS> 0.00000 -450.74017 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 -994.33258 256.81805 -1251.15063 311.03904 DYNA PROP> 19.89779 -991.37316 263.34847 2.95942 196.41561 DYNA INTERN> 72.48788 107.90146 0.00000 40.63444 38.31333 DYNA EXTERN> -173.98181 -1188.77338 0.00000 -147.73256 0.00000 DYNA PRESS> 0.00000 -130.94374 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 -993.94678 244.95705 -1238.90382 296.67387 DYNA PROP> 20.83174 -991.40347 251.76356 2.54331 554.39563 DYNA INTERN> 76.06093 114.87772 0.00000 42.78574 39.78729 DYNA EXTERN> -185.28230 -1175.36205 0.00000 -151.77116 0.00000 DYNA PRESS> 0.00000 -369.59709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.94678 244.95705 -1238.90382 296.67387 DYNA PROP> 20.83174 -989.45489 251.76356 4.49189 554.39563 DYNA INTERN> 76.06093 114.87772 0.00000 42.78574 39.78729 DYNA EXTERN> -185.28230 -1175.36205 0.00000 -151.77116 0.00000 DYNA PRESS> 0.00000 -369.59709 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 -993.41289 240.53394 -1233.94683 291.31694 DYNA PROP> 21.78751 -991.42671 247.86329 1.98618 -26.64273 DYNA INTERN> 79.02083 123.84475 0.00000 42.35909 34.40125 DYNA EXTERN> -183.73717 -1180.18066 0.00000 -149.65493 0.00000 DYNA PRESS> 0.00000 17.76182 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 -994.62739 254.19116 -1248.81855 307.85755 DYNA PROP> 19.86411 -991.29110 260.42582 3.33629 125.92364 DYNA INTERN> 73.80504 119.13836 0.00000 28.93785 32.68798 DYNA EXTERN> -178.80350 -1176.48593 0.00000 -148.09834 0.00000 DYNA PRESS> 0.00000 -83.94910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.78901 244.09053 -1237.87954 295.62441 AVER PROP> 21.23023 -991.41114 251.22713 2.37787 251.87740 AVER INTERN> 80.55758 113.37797 0.00000 42.30477 35.35103 AVER EXTERN> -178.07336 -1179.67163 0.00000 -151.72589 0.00000 AVER PRESS> 0.00000 -167.91827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1096.00000 0.42372 8.83680 9.12474 10.70247 FLUC PROP> 0.69833 0.07325 8.58495 0.45812 256.78134 FLUC INTERN> 6.65159 7.36459 0.00000 3.75781 4.70381 FLUC EXTERN> 7.06664 5.46684 0.00000 2.62965 0.00000 FLUC PRESS> 0.00000 171.18756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44981636E-05 1.44981636E-05 E AT STEP 0 : -991.41840 -991.41840 CORR. COEFFICIENT : 5.71336501E-02 5.71336501E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62739 254.19116 -1248.81855 307.85755 DYNA PROP> 19.86411 -994.56347 260.42582 0.06392 125.92364 DYNA INTERN> 73.80504 119.13836 0.00000 28.93785 32.68798 DYNA EXTERN> -178.80350 -1176.48593 0.00000 -148.09834 0.00000 DYNA PRESS> 0.00000 -83.94910 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 -993.74331 251.01920 -1244.76251 304.01590 DYNA PROP> 21.11410 -991.41003 258.02226 2.33327 509.31035 DYNA INTERN> 81.65562 111.87914 0.00000 37.48084 33.63108 DYNA EXTERN> -187.06511 -1173.15331 0.00000 -149.19077 0.00000 DYNA PRESS> 0.00000 -339.54023 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 -993.73245 240.29853 -1234.03098 291.03182 DYNA PROP> 20.99305 -991.41775 247.37655 2.31470 924.58850 DYNA INTERN> 82.95772 111.96651 0.00000 35.85062 36.37634 DYNA EXTERN> -176.85395 -1172.24684 0.00000 -152.08138 0.00000 DYNA PRESS> 0.00000 -616.39233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73245 240.29853 -1234.03098 291.03182 DYNA PROP> 20.99305 -991.35151 247.37655 2.38093 924.58850 DYNA INTERN> 82.95772 111.96651 0.00000 35.85062 36.37634 DYNA EXTERN> -176.85395 -1172.24684 0.00000 -152.08138 0.00000 DYNA PRESS> 0.00000 -616.39233 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 -993.42723 234.35823 -1227.78546 283.83737 DYNA PROP> 21.03625 -991.32698 241.52732 2.10026 267.48027 DYNA INTERN> 82.27002 117.26993 0.00000 44.11261 34.88318 DYNA EXTERN> -178.30604 -1177.60950 0.00000 -150.40566 0.00000 DYNA PRESS> 0.00000 -178.32018 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 -993.45667 234.24446 -1227.70113 283.69957 DYNA PROP> 21.39315 -991.37017 241.55305 2.08650 194.41297 DYNA INTERN> 80.19961 122.72449 0.00000 38.27989 31.15543 DYNA EXTERN> -170.51741 -1179.02023 0.00000 -150.52291 0.00000 DYNA PRESS> 0.00000 -129.60865 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> 548400 1096.80000 -993.45667 234.24446 -1227.70113 283.69957 DYNA PROP> 21.39315 -992.42879 241.55305 1.02788 194.41297 DYNA INTERN> 80.19961 122.72449 0.00000 38.27989 31.15543 DYNA EXTERN> -170.51741 -1179.02023 0.00000 -150.52291 0.00000 DYNA PRESS> 0.00000 -129.60865 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 -993.77212 234.42241 -1228.19453 283.91510 DYNA PROP> 20.72875 -991.38229 241.32866 2.38983 246.11108 DYNA INTERN> 78.07014 117.85850 0.00000 36.69272 40.56155 DYNA EXTERN> -164.11937 -1187.93172 0.00000 -149.32637 0.00000 DYNA PRESS> 0.00000 -164.07406 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 -993.84228 245.04242 -1238.88470 296.77727 DYNA PROP> 20.21993 -991.30145 251.67289 2.54083 -10.82219 DYNA INTERN> 70.18523 122.66228 0.00000 46.72277 33.09956 DYNA EXTERN> -171.16846 -1190.01739 0.00000 -150.36869 0.00000 DYNA PRESS> 0.00000 7.21479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84228 245.04242 -1238.88470 296.77727 DYNA PROP> 20.21993 -991.30530 251.67289 2.53698 -10.82219 DYNA INTERN> 70.18523 122.66228 0.00000 46.72277 33.09956 DYNA EXTERN> -171.16846 -1190.01739 0.00000 -150.36869 0.00000 DYNA PRESS> 0.00000 7.21479 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 -993.47213 239.07179 -1232.54392 289.54609 DYNA PROP> 21.21637 -991.41178 246.19405 2.06035 78.59503 DYNA INTERN> 73.14239 125.42752 0.00000 40.24206 32.35377 DYNA EXTERN> -165.90735 -1186.80894 0.00000 -150.99336 0.00000 DYNA PRESS> 0.00000 -52.39668 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 -993.71012 251.95859 -1245.66871 305.15362 DYNA PROP> 20.18658 -991.40905 258.79897 2.30107 551.27040 DYNA INTERN> 73.07576 111.06005 0.00000 42.49956 30.62200 DYNA EXTERN> -175.94206 -1173.93049 0.00000 -153.05352 0.00000 DYNA PRESS> 0.00000 -367.51360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.71012 251.95859 -1245.66871 305.15362 DYNA PROP> 20.18658 -989.83267 258.79897 3.87745 551.27040 DYNA INTERN> 73.07576 111.06005 0.00000 42.49956 30.62200 DYNA EXTERN> -175.94206 -1173.93049 0.00000 -153.05352 0.00000 DYNA PRESS> 0.00000 -367.51360 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 -993.46968 232.93067 -1226.40035 282.10841 DYNA PROP> 21.06537 -991.33744 239.96743 2.13224 174.38643 DYNA INTERN> 76.90540 118.90557 0.00000 45.67802 33.75302 DYNA EXTERN> -171.53690 -1178.52579 0.00000 -151.57969 0.00000 DYNA PRESS> 0.00000 -116.25762 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 -993.72588 249.18462 -1242.91050 301.79399 DYNA PROP> 20.90507 -991.42898 256.23041 2.29690 165.02301 DYNA INTERN> 74.30137 110.18962 0.00000 44.06928 38.02919 DYNA EXTERN> -173.49589 -1186.95124 0.00000 -149.05283 0.00000 DYNA PRESS> 0.00000 -110.01534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.68936 243.82555 -1237.51491 295.30349 AVER PROP> 20.90226 -991.36981 250.78310 2.31955 250.45496 AVER INTERN> 78.19913 114.77191 0.00000 40.13854 35.41590 AVER EXTERN> -175.52777 -1179.81733 0.00000 -150.69530 0.00000 AVER PRESS> 0.00000 -166.96997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1098.00000 0.35200 7.90838 8.13421 9.57805 FLUC PROP> 0.60328 0.06207 7.70429 0.37916 272.42745 FLUC INTERN> 5.92425 7.03559 0.00000 4.32918 4.02971 FLUC EXTERN> 6.93712 7.77139 0.00000 1.54107 0.00000 FLUC PRESS> 0.00000 181.61830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.35998062E-05 -3.35998062E-05 E AT STEP 0 : -991.35299 -991.35299 CORR. COEFFICIENT : -0.15626217 -0.15626217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.72588 249.18462 -1242.91050 301.79399 DYNA PROP> 20.90507 -990.58348 256.23041 3.14240 165.02301 DYNA INTERN> 74.30137 110.18962 0.00000 44.06928 38.02919 DYNA EXTERN> -173.49589 -1186.95124 0.00000 -149.05283 0.00000 DYNA PRESS> 0.00000 -110.01534 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 -993.21976 230.55022 -1223.76998 279.22539 DYNA PROP> 22.58385 -991.58074 238.12369 1.63902 -64.55386 DYNA INTERN> 85.91330 107.85894 0.00000 45.80861 38.29723 DYNA EXTERN> -165.06171 -1187.50603 0.00000 -149.08032 0.00000 DYNA PRESS> 0.00000 43.03591 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 -993.40043 230.12522 -1223.52565 278.71065 DYNA PROP> 21.69470 -991.42851 237.43065 1.97192 582.54712 DYNA INTERN> 79.10286 119.72069 0.00000 44.01891 37.99105 DYNA EXTERN> -179.54841 -1173.53620 0.00000 -151.27455 0.00000 DYNA PRESS> 0.00000 -388.36474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.40043 230.12522 -1223.52565 278.71065 DYNA PROP> 21.69470 -990.61290 237.43065 2.78753 582.54712 DYNA INTERN> 79.10286 119.72069 0.00000 44.01891 37.99105 DYNA EXTERN> -179.54841 -1173.53620 0.00000 -151.27455 0.00000 DYNA PRESS> 0.00000 -388.36474 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 -993.93949 242.87433 -1236.81382 294.15144 DYNA PROP> 20.93150 -991.36207 249.72062 2.57741 -66.19804 DYNA INTERN> 75.38725 111.78171 0.00000 41.90876 34.38945 DYNA EXTERN> -173.62540 -1180.03169 0.00000 -146.62390 0.00000 DYNA PRESS> 0.00000 44.13203 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 -993.69232 249.51629 -1243.20861 302.19569 DYNA PROP> 21.04687 -991.20034 256.28049 2.49198 481.71442 DYNA INTERN> 77.21715 109.71799 0.00000 37.85866 31.45935 DYNA EXTERN> -180.50795 -1172.75483 0.00000 -146.19897 0.00000 DYNA PRESS> 0.00000 -321.14295 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> 549400 1098.80000 -993.69232 249.51629 -1243.20861 302.19569 DYNA PROP> 21.04687 -991.02493 256.28049 2.66739 481.71442 DYNA INTERN> 77.21715 109.71799 0.00000 37.85866 31.45935 DYNA EXTERN> -180.50795 -1172.75483 0.00000 -146.19897 0.00000 DYNA PRESS> 0.00000 -321.14295 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 -994.30598 260.82420 -1255.13017 315.89099 DYNA PROP> 20.20172 -991.25484 267.06833 3.05114 545.17657 DYNA INTERN> 86.07395 103.11927 0.00000 32.54474 27.73710 DYNA EXTERN> -170.00478 -1188.23158 0.00000 -146.36887 0.00000 DYNA PRESS> 0.00000 -363.45105 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 -994.00733 250.36445 -1244.37178 303.22292 DYNA PROP> 21.06640 -991.27141 257.09755 2.73592 410.13129 DYNA INTERN> 91.24669 92.16326 0.00000 39.68013 34.94347 DYNA EXTERN> -174.51825 -1179.63563 0.00000 -148.25145 0.00000 DYNA PRESS> 0.00000 -273.42086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00733 250.36445 -1244.37178 303.22292 DYNA PROP> 21.06640 -991.01043 257.09755 2.99689 410.13129 DYNA INTERN> 91.24669 92.16326 0.00000 39.68013 34.94347 DYNA EXTERN> -174.51825 -1179.63563 0.00000 -148.25145 0.00000 DYNA PRESS> 0.00000 -273.42086 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 -993.44453 251.29740 -1244.74193 304.35284 DYNA PROP> 21.69091 -991.31915 258.41672 2.12538 179.19645 DYNA INTERN> 84.43305 102.85182 0.00000 47.31051 30.74780 DYNA EXTERN> -187.22732 -1174.74895 0.00000 -148.10884 0.00000 DYNA PRESS> 0.00000 -119.46430 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 -993.72854 234.17277 -1227.90132 283.61275 DYNA PROP> 20.52420 -991.22475 240.76062 2.50380 -34.58792 DYNA INTERN> 78.41441 105.86285 0.00000 49.08059 28.02718 DYNA EXTERN> -168.64406 -1174.03473 0.00000 -146.60755 0.00000 DYNA PRESS> 0.00000 23.05862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.72854 234.17277 -1227.90132 283.61275 DYNA PROP> 20.52420 -990.63589 240.76062 3.09266 -34.58792 DYNA INTERN> 78.41441 105.86285 0.00000 49.08059 28.02718 DYNA EXTERN> -168.64406 -1174.03473 0.00000 -146.60755 0.00000 DYNA PRESS> 0.00000 23.05862 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 -993.47458 235.30285 -1228.77743 284.98143 DYNA PROP> 21.45552 -991.35821 242.52639 2.11637 403.91267 DYNA INTERN> 82.24592 107.43143 0.00000 49.56889 31.66248 DYNA EXTERN> -170.75417 -1178.33577 0.00000 -150.59622 0.00000 DYNA PRESS> 0.00000 -269.27511 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 -993.06033 224.35160 -1217.41193 271.71808 DYNA PROP> 22.21420 -991.37035 231.83981 1.68998 270.90368 DYNA INTERN> 89.82610 115.69607 0.00000 39.41585 32.39450 DYNA EXTERN> -163.97516 -1179.86062 0.00000 -150.90867 0.00000 DYNA PRESS> 0.00000 -180.60246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.65144 242.98681 -1236.63825 294.28766 AVER PROP> 21.07802 -991.32794 249.96032 2.32351 247.49566 AVER INTERN> 79.74570 110.59690 0.00000 40.99717 34.65794 AVER EXTERN> -175.77515 -1178.69032 0.00000 -148.17051 0.00000 AVER PRESS> 0.00000 -164.99711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1100.00000 0.35857 8.75319 8.97191 10.60121 FLUC PROP> 0.60059 0.07965 8.54681 0.37977 286.80626 FLUC INTERN> 6.36248 8.08613 0.00000 5.64162 4.22051 FLUC EXTERN> 7.15734 6.87379 0.00000 1.90831 0.00000 FLUC PRESS> 0.00000 191.20417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63578300E-04 1.63578300E-04 E AT STEP 0 : -991.40981 -991.40981 CORR. COEFFICIENT : 0.59282974 0.59282974 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.06033 224.35160 -1217.41193 271.71808 DYNA PROP> 22.21420 -991.64757 231.83981 1.41276 270.90368 DYNA INTERN> 89.82610 115.69607 0.00000 39.41585 32.39450 DYNA EXTERN> -163.97516 -1179.86062 0.00000 -150.90867 0.00000 DYNA PRESS> 0.00000 -180.60246 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 -993.66511 231.53833 -1225.20344 280.42212 DYNA PROP> 21.15352 -991.33210 238.40790 2.33302 554.17864 DYNA INTERN> 88.05406 102.02680 0.00000 39.41678 37.82724 DYNA EXTERN> -171.14768 -1170.75581 0.00000 -150.62485 0.00000 DYNA PRESS> 0.00000 -369.45243 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 -993.55742 247.06495 -1240.62238 299.22681 DYNA PROP> 21.50988 -991.36798 254.08719 2.18945 708.28319 DYNA INTERN> 87.53573 111.00092 0.00000 39.72280 31.01973 DYNA EXTERN> -170.13161 -1189.17255 0.00000 -150.59740 0.00000 DYNA PRESS> 0.00000 -472.18880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.55742 247.06495 -1240.62238 299.22681 DYNA PROP> 21.50988 -991.83658 254.08719 1.72085 708.28319 DYNA INTERN> 87.53573 111.00092 0.00000 39.72280 31.01973 DYNA EXTERN> -170.13161 -1189.17255 0.00000 -150.59740 0.00000 DYNA PRESS> 0.00000 -472.18880 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 -993.97442 252.25472 -1246.22913 305.51227 DYNA PROP> 20.45674 -991.38410 258.87915 2.59032 449.22038 DYNA INTERN> 75.19086 100.77021 0.00000 38.80278 43.62113 DYNA EXTERN> -171.46667 -1182.97070 0.00000 -150.17675 0.00000 DYNA PRESS> 0.00000 -299.48026 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 -994.46162 263.23722 -1257.69884 318.81347 DYNA PROP> 20.32117 -991.39527 269.47845 3.06635 15.89799 DYNA INTERN> 75.11994 92.65661 0.00000 39.05474 31.18257 DYNA EXTERN> -173.18222 -1169.27067 0.00000 -153.25981 0.00000 DYNA PRESS> 0.00000 -10.59866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46162 263.23722 -1257.69884 318.81347 DYNA PROP> 20.32117 -990.18382 269.47845 4.27781 15.89799 DYNA INTERN> 75.11994 92.65661 0.00000 39.05474 31.18257 DYNA EXTERN> -173.18222 -1169.27067 0.00000 -153.25981 0.00000 DYNA PRESS> 0.00000 -10.59866 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 -993.74456 236.05377 -1229.79832 285.89088 DYNA PROP> 20.78313 -991.41659 242.93632 2.32796 -260.57370 DYNA INTERN> 71.60786 109.49559 0.00000 43.81961 38.66826 DYNA EXTERN> -165.91779 -1171.46148 0.00000 -156.01037 0.00000 DYNA PRESS> 0.00000 173.71580 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 -993.70096 256.11259 -1249.81355 310.18464 DYNA PROP> 20.61415 -991.32869 263.03845 2.37227 294.84128 DYNA INTERN> 75.13654 105.38676 0.00000 46.15692 29.88841 DYNA EXTERN> -181.13115 -1169.25315 0.00000 -155.99787 0.00000 DYNA PRESS> 0.00000 -196.56085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.70096 256.11259 -1249.81355 310.18464 DYNA PROP> 20.61415 -992.68719 263.03845 1.01377 294.84128 DYNA INTERN> 75.13654 105.38676 0.00000 46.15692 29.88841 DYNA EXTERN> -181.13115 -1169.25315 0.00000 -155.99787 0.00000 DYNA PRESS> 0.00000 -196.56085 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 -993.67163 241.54092 -1235.21255 292.53651 DYNA PROP> 20.77565 -991.26208 248.43666 2.40955 324.89046 DYNA INTERN> 80.55408 118.00051 0.00000 40.43009 28.77035 DYNA EXTERN> -165.59127 -1182.43134 0.00000 -154.94497 0.00000 DYNA PRESS> 0.00000 -216.59364 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 -993.42938 229.87020 -1223.29959 278.40180 DYNA PROP> 21.76901 -991.35542 237.07757 2.07396 277.04422 DYNA INTERN> 80.14535 118.46840 0.00000 51.39041 40.16142 DYNA EXTERN> -174.49864 -1180.41134 0.00000 -158.55519 0.00000 DYNA PRESS> 0.00000 -184.69615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42938 229.87020 -1223.29959 278.40180 DYNA PROP> 21.76901 -990.30464 237.07757 3.12475 277.04422 DYNA INTERN> 80.14535 118.46840 0.00000 51.39041 40.16142 DYNA EXTERN> -174.49864 -1180.41134 0.00000 -158.55519 0.00000 DYNA PRESS> 0.00000 -184.69615 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 -993.77717 248.04805 -1241.82523 300.41747 DYNA PROP> 21.76939 -991.36938 255.07500 2.40779 642.82062 DYNA INTERN> 87.17457 106.48252 0.00000 38.97071 34.68997 DYNA EXTERN> -182.25367 -1172.75595 0.00000 -154.13338 0.00000 DYNA PRESS> 0.00000 -428.54708 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 -993.54070 252.73162 -1246.27232 306.08986 DYNA PROP> 20.99027 -991.40038 259.61182 2.14032 189.13844 DYNA INTERN> 75.31945 109.48338 0.00000 43.85165 36.96094 DYNA EXTERN> -175.65690 -1183.45786 0.00000 -152.77298 0.00000 DYNA PRESS> 0.00000 -126.09229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.68122 243.19947 -1236.88069 294.54522 AVER PROP> 20.94944 -991.37292 250.12143 2.30830 255.42402 AVER INTERN> 78.17956 110.98216 0.00000 42.19754 35.07909 AVER EXTERN> -172.42018 -1177.48514 0.00000 -153.41371 0.00000 AVER PRESS> 0.00000 -170.28268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1102.00000 0.34152 8.51315 8.71358 10.31050 FLUC PROP> 0.56804 0.05718 8.32832 0.36743 273.00991 FLUC INTERN> 5.65183 7.60927 0.00000 5.07034 3.91998 FLUC EXTERN> 6.72888 6.77132 0.00000 2.89238 0.00000 FLUC PRESS> 0.00000 182.00661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.78564689E-06 4.78564689E-06 E AT STEP 0 : -991.37531 -991.37531 CORR. COEFFICIENT : 2.41620924E-02 2.41620924E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.54070 252.73162 -1246.27232 306.08986 DYNA PROP> 20.99027 -990.48114 259.61182 3.05956 189.13844 DYNA INTERN> 75.31945 109.48338 0.00000 43.85165 36.96094 DYNA EXTERN> -175.65690 -1183.45786 0.00000 -152.77298 0.00000 DYNA PRESS> 0.00000 -126.09229 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 -993.49833 245.13345 -1238.63178 296.88752 DYNA PROP> 21.10391 -991.37612 252.16675 2.12221 215.83643 DYNA INTERN> 70.31001 118.59560 0.00000 47.18111 30.98751 DYNA EXTERN> -174.98207 -1181.16680 0.00000 -149.55715 0.00000 DYNA PRESS> 0.00000 -143.89095 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 -993.74733 244.62219 -1238.36952 296.26831 DYNA PROP> 21.44638 -991.30137 251.56044 2.44597 599.52587 DYNA INTERN> 79.39198 115.99579 0.00000 46.08390 36.35742 DYNA EXTERN> -182.43035 -1186.64863 0.00000 -147.11964 0.00000 DYNA PRESS> 0.00000 -399.68391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.74733 244.62219 -1238.36952 296.26831 DYNA PROP> 21.44638 -990.58411 251.56044 3.16322 599.52587 DYNA INTERN> 79.39198 115.99579 0.00000 46.08390 36.35742 DYNA EXTERN> -182.43035 -1186.64863 0.00000 -147.11964 0.00000 DYNA PRESS> 0.00000 -399.68391 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 -993.76347 240.40954 -1234.17301 291.16626 DYNA PROP> 20.54914 -991.35367 247.17240 2.40980 459.62096 DYNA INTERN> 80.10507 111.71664 0.00000 43.90760 44.80427 DYNA EXTERN> -181.07443 -1187.80996 0.00000 -145.82220 0.00000 DYNA PRESS> 0.00000 -306.41397 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 -993.33295 249.34101 -1242.67396 301.98341 DYNA PROP> 21.03968 -991.34557 256.51065 1.98737 486.96787 DYNA INTERN> 84.14358 116.41757 0.00000 35.78411 31.59276 DYNA EXTERN> -182.39937 -1181.59676 0.00000 -146.61585 0.00000 DYNA PRESS> 0.00000 -324.64524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.33295 249.34101 -1242.67396 301.98341 DYNA PROP> 21.03968 -991.06011 256.51065 2.27284 486.96787 DYNA INTERN> 84.14358 116.41757 0.00000 35.78411 31.59276 DYNA EXTERN> -182.39937 -1181.59676 0.00000 -146.61585 0.00000 DYNA PRESS> 0.00000 -324.64524 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 -993.25838 237.05466 -1230.31305 287.10309 DYNA PROP> 21.27721 -991.32597 244.26500 1.93242 695.20867 DYNA INTERN> 90.61318 109.92273 0.00000 45.86908 36.17040 DYNA EXTERN> -184.93753 -1181.43673 0.00000 -146.51418 0.00000 DYNA PRESS> 0.00000 -463.47244 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 -992.61029 229.08331 -1221.69360 277.44877 DYNA PROP> 22.15030 -991.43203 236.96090 1.17826 623.85238 DYNA INTERN> 78.08964 124.57961 0.00000 31.76633 40.93079 DYNA EXTERN> -174.06305 -1173.61596 0.00000 -149.38095 0.00000 DYNA PRESS> 0.00000 -415.90159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.61029 229.08331 -1221.69360 277.44877 DYNA PROP> 22.15030 -991.13724 236.96090 1.47305 623.85238 DYNA INTERN> 78.08964 124.57961 0.00000 31.76633 40.93079 DYNA EXTERN> -174.06305 -1173.61596 0.00000 -149.38095 0.00000 DYNA PRESS> 0.00000 -415.90159 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 -994.22264 234.43950 -1228.66214 283.93580 DYNA PROP> 20.19891 -991.40217 240.76209 2.82047 623.17261 DYNA INTERN> 74.06170 109.87445 0.00000 48.93698 35.92945 DYNA EXTERN> -178.83184 -1167.15443 0.00000 -151.47844 0.00000 DYNA PRESS> 0.00000 -415.44841 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 -992.96402 231.21908 -1224.18310 280.03546 DYNA PROP> 21.70282 -991.38835 238.47873 1.57567 334.15279 DYNA INTERN> 88.81074 116.72303 0.00000 39.79920 36.46077 DYNA EXTERN> -171.39474 -1187.63041 0.00000 -146.95170 0.00000 DYNA PRESS> 0.00000 -222.76853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.96402 231.21908 -1224.18310 280.03546 DYNA PROP> 21.70282 -990.85568 238.47873 2.10834 334.15279 DYNA INTERN> 88.81074 116.72303 0.00000 39.79920 36.46077 DYNA EXTERN> -171.39474 -1187.63041 0.00000 -146.95170 0.00000 DYNA PRESS> 0.00000 -222.76853 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 -993.62614 237.80585 -1231.43199 288.01287 DYNA PROP> 21.17405 -991.37868 244.62850 2.24746 732.63031 DYNA INTERN> 81.71274 108.87535 0.00000 51.32839 33.80351 DYNA EXTERN> -175.58483 -1179.85166 0.00000 -151.71548 0.00000 DYNA PRESS> 0.00000 -488.42021 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 -993.20002 241.26059 -1234.46061 292.19700 DYNA PROP> 21.39388 -991.28762 248.32972 1.91240 -184.83185 DYNA INTERN> 74.34237 116.89466 0.00000 48.33060 34.32819 DYNA EXTERN> -168.38793 -1192.07331 0.00000 -147.89519 0.00000 DYNA PRESS> 0.00000 123.22124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.62272 244.04375 -1237.66648 295.56776 AVER PROP> 20.93806 -991.33615 250.90512 2.28657 247.48593 AVER INTERN> 77.85305 112.54342 0.00000 42.81728 34.51492 AVER EXTERN> -175.29557 -1181.59498 0.00000 -148.50460 0.00000 AVER PRESS> 0.00000 -164.99062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1104.00000 0.35117 7.98771 8.19569 9.67413 FLUC PROP> 0.58991 0.06610 7.80100 0.38046 262.02268 FLUC INTERN> 5.84052 6.97623 0.00000 5.17812 4.02872 FLUC EXTERN> 7.12486 7.93245 0.00000 2.32198 0.00000 FLUC PRESS> 0.00000 174.68179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.95072842E-06 -5.95072842E-06 E AT STEP 0 : -991.33317 -991.33317 CORR. COEFFICIENT : -2.59893723E-02 -2.59893723E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.20002 241.26059 -1234.46061 292.19700 DYNA PROP> 21.39388 -991.19755 248.32972 2.00247 -184.83185 DYNA INTERN> 74.34237 116.89466 0.00000 48.33060 34.32819 DYNA EXTERN> -168.38793 -1192.07331 0.00000 -147.89519 0.00000 DYNA PRESS> 0.00000 123.22124 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 -993.68268 240.77332 -1234.45600 291.60686 DYNA PROP> 20.49690 -991.29064 247.49174 2.39204 755.90341 DYNA INTERN> 74.23719 127.47062 0.00000 51.99965 34.31959 DYNA EXTERN> -189.61109 -1181.24238 0.00000 -151.62959 0.00000 DYNA PRESS> 0.00000 -503.93561 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 -993.58243 244.92409 -1238.50652 296.63395 DYNA PROP> 21.13783 -991.26729 251.64999 2.31514 764.82954 DYNA INTERN> 79.75406 106.51710 0.00000 45.43100 37.37761 DYNA EXTERN> -179.43591 -1179.10756 0.00000 -149.04282 0.00000 DYNA PRESS> 0.00000 -509.88636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.58243 244.92409 -1238.50652 296.63395 DYNA PROP> 21.13783 -991.46467 251.64999 2.11776 764.82954 DYNA INTERN> 79.75406 106.51710 0.00000 45.43100 37.37761 DYNA EXTERN> -179.43591 -1179.10756 0.00000 -149.04282 0.00000 DYNA PRESS> 0.00000 -509.88636 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 -993.71408 253.05178 -1246.76587 306.47762 DYNA PROP> 20.49813 -991.14151 259.54604 2.57258 -49.62847 DYNA INTERN> 70.94115 106.51257 0.00000 36.32461 36.52410 DYNA EXTERN> -170.04113 -1182.88309 0.00000 -144.14409 0.00000 DYNA PRESS> 0.00000 33.08565 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 -993.23014 234.12275 -1227.35288 283.55217 DYNA PROP> 20.97912 -991.26707 240.91591 1.96307 360.54184 DYNA INTERN> 71.63056 115.65794 0.00000 40.98294 41.15181 DYNA EXTERN> -170.54666 -1181.94788 0.00000 -144.28160 0.00000 DYNA PRESS> 0.00000 -240.36123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23014 234.12275 -1227.35288 283.55217 DYNA PROP> 20.97912 -993.50646 240.91591 -0.27632 360.54184 DYNA INTERN> 71.63056 115.65794 0.00000 40.98294 41.15181 DYNA EXTERN> -170.54666 -1181.94788 0.00000 -144.28160 0.00000 DYNA PRESS> 0.00000 -240.36123 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 -993.78870 250.48688 -1244.27558 303.37120 DYNA PROP> 20.34664 -991.25744 256.74902 2.53126 160.93014 DYNA INTERN> 69.41732 102.50884 0.00000 47.93631 35.20708 DYNA EXTERN> -173.06089 -1176.54580 0.00000 -149.73846 0.00000 DYNA PRESS> 0.00000 -107.28676 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 -993.51456 245.82938 -1239.34394 297.73037 DYNA PROP> 20.16790 -991.19061 252.24777 2.32395 141.26952 DYNA INTERN> 73.30125 111.63128 0.00000 42.37714 35.09792 DYNA EXTERN> -166.40989 -1187.82251 0.00000 -147.51913 0.00000 DYNA PRESS> 0.00000 -94.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.51456 245.82938 -1239.34394 297.73037 DYNA PROP> 20.16790 -992.70338 252.24777 0.81119 141.26952 DYNA INTERN> 73.30125 111.63128 0.00000 42.37714 35.09792 DYNA EXTERN> -166.40989 -1187.82251 0.00000 -147.51913 0.00000 DYNA PRESS> 0.00000 -94.17968 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 -993.91146 257.56427 -1251.47573 311.94280 DYNA PROP> 19.36952 -991.26054 263.60148 2.65092 105.20203 DYNA INTERN> 71.81237 97.88280 0.00000 60.06551 33.89526 DYNA EXTERN> -189.91455 -1174.43305 0.00000 -150.78406 0.00000 DYNA PRESS> 0.00000 -70.13468 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 -993.49118 250.89294 -1244.38411 303.86298 DYNA PROP> 20.08927 -991.19390 257.17177 2.29727 787.61551 DYNA INTERN> 77.77045 103.91704 0.00000 36.77610 36.15251 DYNA EXTERN> -181.61634 -1169.89921 0.00000 -147.48466 0.00000 DYNA PRESS> 0.00000 -525.07701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.49118 250.89294 -1244.38411 303.86298 DYNA PROP> 20.08927 -993.38417 257.17177 0.10701 787.61551 DYNA INTERN> 77.77045 103.91704 0.00000 36.77610 36.15251 DYNA EXTERN> -181.61634 -1169.89921 0.00000 -147.48466 0.00000 DYNA PRESS> 0.00000 -525.07701 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 -992.96401 224.03713 -1217.00114 271.33721 DYNA PROP> 20.89927 -991.24483 230.79750 1.71919 201.72417 DYNA INTERN> 84.18660 103.15290 0.00000 44.72873 25.72551 DYNA EXTERN> -157.04490 -1167.63883 0.00000 -150.11116 0.00000 DYNA PRESS> 0.00000 -134.48278 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 -993.18718 237.17914 -1230.36632 287.25384 DYNA PROP> 20.49819 -991.31491 243.74152 1.87227 244.33502 DYNA INTERN> 70.46823 118.65266 0.00000 42.00461 38.70951 DYNA EXTERN> -181.21030 -1165.37814 0.00000 -153.61289 0.00000 DYNA PRESS> 0.00000 -162.89001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.44174 243.68720 -1237.12893 295.13592 AVER PROP> 20.52703 -991.24518 250.27479 2.19656 246.76878 AVER INTERN> 75.34938 112.39954 0.00000 43.86247 34.57826 AVER EXTERN> -177.41057 -1177.26745 0.00000 -148.64056 0.00000 AVER PRESS> 0.00000 -164.51252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1106.00000 0.33105 8.67032 8.85839 10.50085 FLUC PROP> 0.59970 0.05940 8.51970 0.35432 265.75038 FLUC INTERN> 5.65925 7.42340 0.00000 4.83950 4.09951 FLUC EXTERN> 7.02232 7.62653 0.00000 2.36506 0.00000 FLUC PRESS> 0.00000 177.16692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.06534726E-05 5.06534726E-05 E AT STEP 0 : -991.27053 -991.27053 CORR. COEFFICIENT : 0.24618166 0.24618166 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18718 237.17914 -1230.36632 287.25384 DYNA PROP> 20.49819 -989.77356 243.74152 3.41363 244.33502 DYNA INTERN> 70.46823 118.65266 0.00000 42.00461 38.70951 DYNA EXTERN> -181.21030 -1165.37814 0.00000 -153.61289 0.00000 DYNA PRESS> 0.00000 -162.89001 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 -993.58309 258.66742 -1252.25050 313.27886 DYNA PROP> 19.47211 -991.21863 264.54698 2.36446 -43.11775 DYNA INTERN> 71.40783 110.20495 0.00000 37.61055 31.37084 DYNA EXTERN> -176.90031 -1173.74045 0.00000 -152.20390 0.00000 DYNA PRESS> 0.00000 28.74516 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 -993.07447 229.91761 -1222.99208 278.45922 DYNA PROP> 20.34623 -991.26865 236.35599 1.80581 305.52485 DYNA INTERN> 74.44050 122.08123 0.00000 36.23274 37.40669 DYNA EXTERN> -176.24380 -1164.41031 0.00000 -152.49913 0.00000 DYNA PRESS> 0.00000 -203.68324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.07447 229.91761 -1222.99208 278.45922 DYNA PROP> 20.34623 -989.98803 236.35599 3.08644 305.52485 DYNA INTERN> 74.44050 122.08123 0.00000 36.23274 37.40669 DYNA EXTERN> -176.24380 -1164.41031 0.00000 -152.49913 0.00000 DYNA PRESS> 0.00000 -203.68324 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 -993.61447 242.04424 -1235.65871 293.14610 DYNA PROP> 19.97583 -991.14636 247.91228 2.46811 314.29059 DYNA INTERN> 76.01331 110.94625 0.00000 37.53974 33.24588 DYNA EXTERN> -179.66515 -1164.99830 0.00000 -148.74044 0.00000 DYNA PRESS> 0.00000 -209.52706 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 -993.77635 260.93756 -1254.71391 316.02829 DYNA PROP> 19.09908 -991.27124 266.84711 2.50512 134.88666 DYNA INTERN> 68.04326 109.31154 0.00000 41.43048 38.07528 DYNA EXTERN> -171.13338 -1192.31626 0.00000 -148.12483 0.00000 DYNA PRESS> 0.00000 -89.92444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77635 260.93756 -1254.71391 316.02829 DYNA PROP> 19.09908 -994.27223 266.84711 -0.49587 134.88666 DYNA INTERN> 68.04326 109.31154 0.00000 41.43048 38.07528 DYNA EXTERN> -171.13338 -1192.31626 0.00000 -148.12483 0.00000 DYNA PRESS> 0.00000 -89.92444 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 -993.21422 246.29710 -1239.51131 298.29684 DYNA PROP> 20.49038 -991.29335 252.79577 1.92086 726.48596 DYNA INTERN> 79.51711 113.28358 0.00000 40.84786 37.24612 DYNA EXTERN> -188.96747 -1175.16487 0.00000 -146.27364 0.00000 DYNA PRESS> 0.00000 -484.32397 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 -993.91622 247.59860 -1241.51482 299.87312 DYNA PROP> 19.59214 -991.26148 253.62502 2.65474 484.34430 DYNA INTERN> 74.96403 101.41215 0.00000 43.72013 27.18448 DYNA EXTERN> -165.52109 -1173.74640 0.00000 -149.52811 0.00000 DYNA PRESS> 0.00000 -322.89620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91622 247.59860 -1241.51482 299.87312 DYNA PROP> 19.59214 -992.09018 253.62502 1.82604 484.34430 DYNA INTERN> 74.96403 101.41215 0.00000 43.72013 27.18448 DYNA EXTERN> -165.52109 -1173.74640 0.00000 -149.52811 0.00000 DYNA PRESS> 0.00000 -322.89620 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 -993.32165 246.80046 -1240.12211 298.90647 DYNA PROP> 20.46560 -991.18310 253.25497 2.13855 -199.80022 DYNA INTERN> 70.12384 119.16736 0.00000 36.29527 38.47602 DYNA EXTERN> -172.56885 -1184.85790 0.00000 -146.75785 0.00000 DYNA PRESS> 0.00000 133.20015 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 -993.59230 238.85025 -1232.44255 289.27777 DYNA PROP> 20.15379 -991.20053 245.15851 2.39177 46.03248 DYNA INTERN> 71.54701 117.39089 0.00000 36.06033 42.90250 DYNA EXTERN> -165.46314 -1190.32127 0.00000 -144.55887 0.00000 DYNA PRESS> 0.00000 -30.68832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.59230 238.85025 -1232.44255 289.27777 DYNA PROP> 20.15379 -989.50273 245.15851 4.08957 46.03248 DYNA INTERN> 71.54701 117.39089 0.00000 36.06033 42.90250 DYNA EXTERN> -165.46314 -1190.32127 0.00000 -144.55887 0.00000 DYNA PRESS> 0.00000 -30.68832 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 -993.47552 242.33045 -1235.80598 293.49274 DYNA PROP> 19.24620 -991.23426 248.47385 2.24127 -26.77451 DYNA INTERN> 65.65344 113.69489 0.00000 47.62489 32.02641 DYNA EXTERN> -173.98225 -1174.45442 0.00000 -146.36893 0.00000 DYNA PRESS> 0.00000 17.84967 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 -993.15206 235.70589 -1228.85795 285.46955 DYNA PROP> 20.36477 -991.32701 242.38971 1.82506 351.00512 DYNA INTERN> 77.32442 116.72779 0.00000 52.84354 37.40514 DYNA EXTERN> -178.07064 -1187.75350 0.00000 -147.33469 0.00000 DYNA PRESS> 0.00000 -234.00341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.36611 244.53674 -1237.90285 296.16483 AVER PROP> 20.12385 -991.24863 250.88957 2.11748 255.05630 AVER INTERN> 73.76275 113.63686 0.00000 41.84236 34.89671 AVER EXTERN> -176.91424 -1176.25290 0.00000 -148.87439 0.00000 AVER PRESS> 0.00000 -170.03754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1108.00000 0.33054 8.53829 8.74439 10.34095 FLUC PROP> 0.58690 0.04982 8.34184 0.35643 268.20798 FLUC INTERN> 5.49626 7.35528 0.00000 5.79908 3.99597 FLUC EXTERN> 6.82541 8.35147 0.00000 2.58349 0.00000 FLUC PRESS> 0.00000 178.80532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53312512E-05 1.53312512E-05 E AT STEP 0 : -991.25630 -991.25630 CORR. COEFFICIENT : 8.88399269E-02 8.88399269E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15206 235.70589 -1228.85795 285.46955 DYNA PROP> 20.36477 -989.93203 242.38971 3.22003 351.00512 DYNA INTERN> 77.32442 116.72779 0.00000 52.84354 37.40514 DYNA EXTERN> -178.07064 -1187.75350 0.00000 -147.33469 0.00000 DYNA PRESS> 0.00000 -234.00341 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 -993.56158 247.53945 -1241.10103 299.80149 DYNA PROP> 19.62117 -991.21865 253.64490 2.34293 571.50987 DYNA INTERN> 73.04669 116.52957 0.00000 41.56476 32.05448 DYNA EXTERN> -181.48829 -1175.37542 0.00000 -147.43281 0.00000 DYNA PRESS> 0.00000 -381.00658 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 -993.71670 238.28469 -1232.00139 288.59281 DYNA PROP> 19.59533 -991.23131 244.22507 2.48539 288.94012 DYNA INTERN> 70.95229 115.67670 0.00000 45.61066 35.04443 DYNA EXTERN> -174.21416 -1179.63465 0.00000 -145.43665 0.00000 DYNA PRESS> 0.00000 -192.62674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.71670 238.28469 -1232.00139 288.59281 DYNA PROP> 19.59533 -992.68468 244.22507 1.03202 288.94012 DYNA INTERN> 70.95229 115.67670 0.00000 45.61066 35.04443 DYNA EXTERN> -174.21416 -1179.63465 0.00000 -145.43665 0.00000 DYNA PRESS> 0.00000 -192.62674 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 -993.10545 244.49193 -1237.59738 296.11055 DYNA PROP> 20.49868 -991.28324 251.11902 1.82221 420.67269 DYNA INTERN> 77.84768 115.18683 0.00000 44.28285 28.77499 DYNA EXTERN> -178.90915 -1177.46002 0.00000 -147.32056 0.00000 DYNA PRESS> 0.00000 -280.44846 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 -993.30622 244.69364 -1237.99986 296.35486 DYNA PROP> 19.82867 -991.18999 250.97812 2.11623 9.72592 DYNA INTERN> 72.10861 119.63438 0.00000 43.75454 34.18949 DYNA EXTERN> -178.51053 -1180.29637 0.00000 -148.87998 0.00000 DYNA PRESS> 0.00000 -6.48395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.30622 244.69364 -1237.99986 296.35486 DYNA PROP> 19.82867 -991.21961 250.97812 2.08661 9.72592 DYNA INTERN> 72.10861 119.63438 0.00000 43.75454 34.18949 DYNA EXTERN> -178.51053 -1180.29637 0.00000 -148.87998 0.00000 DYNA PRESS> 0.00000 -6.48395 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 -992.97020 238.23661 -1231.20681 288.53458 DYNA PROP> 20.28573 -991.19857 244.83843 1.77163 246.40697 DYNA INTERN> 83.70777 99.57227 0.00000 47.72313 33.23488 DYNA EXTERN> -179.38771 -1164.72414 0.00000 -151.33302 0.00000 DYNA PRESS> 0.00000 -164.27131 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 -993.06147 238.29679 -1231.35826 288.60746 DYNA PROP> 20.68650 -991.22214 244.77457 1.83934 -192.59270 DYNA INTERN> 76.01543 106.88940 0.00000 47.13797 40.45633 DYNA EXTERN> -164.11802 -1183.30094 0.00000 -154.43843 0.00000 DYNA PRESS> 0.00000 128.39513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.06147 238.29679 -1231.35826 288.60746 DYNA PROP> 20.68650 -992.47556 244.77457 0.58591 -192.59270 DYNA INTERN> 76.01543 106.88940 0.00000 47.13797 40.45633 DYNA EXTERN> -164.11802 -1183.30094 0.00000 -154.43843 0.00000 DYNA PRESS> 0.00000 128.39513 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 -992.54893 238.34919 -1230.89812 288.67093 DYNA PROP> 22.13264 -991.17891 245.41718 1.37002 832.00363 DYNA INTERN> 97.62671 102.25188 0.00000 36.97682 25.56961 DYNA EXTERN> -176.86539 -1159.85471 0.00000 -156.60304 0.00000 DYNA PRESS> 0.00000 -554.66909 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 -993.08812 233.16237 -1226.25049 282.38903 DYNA PROP> 20.62336 -991.23335 239.78856 1.85477 806.99921 DYNA INTERN> 75.77958 117.00024 0.00000 37.60050 36.82030 DYNA EXTERN> -175.19855 -1162.41442 0.00000 -155.83813 0.00000 DYNA PRESS> 0.00000 -537.99947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03417 OLD TEMPERATURE - 282.3890 NEW TEMPERATURE - 302.0196 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8024096 VELOCITY : 5.22340246E-14 -2.51491404E-15 -9.62891990E-03 ANGULAR MOMENTUM : 187.81938 -368.71331 6.46776144E-11 KINETIC ENERGY : 0.16304893 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -977.58846 248.66203 -1226.25049 301.16108 DYNA PROP> 20.62336 -975.37964 255.29172 2.20882 808.91987 DYNA INTERN> 75.77958 117.00024 0.00000 37.60050 36.82030 DYNA EXTERN> -175.19855 -1162.41442 0.00000 -155.83813 0.00000 DYNA PRESS> 0.00000 -539.27991 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 -977.48998 261.84179 -1239.33178 317.12343 DYNA PROP> 20.52505 -975.34032 268.35912 2.14966 622.37524 DYNA INTERN> 81.31775 101.91126 0.00000 45.36618 35.24854 DYNA EXTERN> -182.90377 -1170.76021 0.00000 -149.51152 0.00000 DYNA PRESS> 0.00000 -414.91682 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 -977.49662 242.11107 -1219.60769 293.22703 DYNA PROP> 20.48042 -975.46868 248.66814 2.02794 666.82380 DYNA INTERN> 84.20820 109.89070 0.00000 40.65373 47.31939 DYNA EXTERN> -172.96952 -1177.68368 0.00000 -151.02652 0.00000 DYNA PRESS> 0.00000 -444.54920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.15969 244.13336 -1234.29305 295.67628 AVER PROP> 20.22084 -988.04811 250.47044 2.11159 259.57060 AVER INTERN> 75.22887 113.41070 0.00000 43.84197 36.02664 AVER EXTERN> -177.29221 -1174.83620 0.00000 -150.67283 0.00000 AVER PRESS> 0.00000 -173.04707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1110.00000 6.32224 9.11063 8.99752 11.03412 FLUC PROP> 0.58524 6.34180 8.95657 0.36157 265.51629 FLUC INTERN> 6.34528 7.70692 0.00000 4.22455 4.30254 FLUC EXTERN> 7.70109 7.45609 0.00000 3.67709 0.00000 FLUC PRESS> 0.00000 177.01086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53172088E-02 1.53172088E-02 E AT STEP 0 : -995.71437 -995.71437 CORR. COEFFICIENT : 0.69722992 0.69722992 VELOCITIES HAVE BEEN SCALED - 0.98542 OLD TEMPERATURE - 293.2270 NEW TEMPERATURE - 284.7399 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8277211 VELOCITY : -6.06796560E-15 7.48822346E-15 -4.97093945E-03 ANGULAR MOMENTUM : -49.006632 18.478798 -5.96930563E-11 KINETIC ENERGY : 4.34550001E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.55739 235.05030 -1219.60769 284.67555 DYNA PROP> 20.48042 -982.37593 241.60517 2.18146 665.81943 DYNA INTERN> 84.20820 109.89070 0.00000 40.65373 47.31939 DYNA EXTERN> -172.96952 -1177.68368 0.00000 -151.02652 0.00000 DYNA PRESS> 0.00000 -443.87962 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 -985.03797 257.01285 -1242.05082 311.27497 DYNA PROP> 19.33737 -982.55370 263.01660 2.48427 539.50566 DYNA INTERN> 66.15022 121.88153 0.00000 48.45396 37.56323 DYNA EXTERN> -178.69618 -1191.66833 0.00000 -145.73526 0.00000 DYNA PRESS> 0.00000 -359.67044 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 -984.43581 235.78426 -1220.22007 285.56447 DYNA PROP> 20.26901 -982.68940 242.40523 1.74641 -189.55714 DYNA INTERN> 72.46775 125.82360 0.00000 47.12352 38.41641 DYNA EXTERN> -170.88954 -1185.24084 0.00000 -147.92097 0.00000 DYNA PRESS> 0.00000 126.37142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99153 OLD TEMPERATURE - 285.5645 NEW TEMPERATURE - 280.7477 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8288992 VELOCITY : 7.60395963E-15 -1.41604383E-15 6.04296329E-05 ANGULAR MOMENTUM : -29.456885 48.329042 -3.26581420E-10 KINETIC ENERGY : 6.42188792E-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> 555200 1110.40000 -988.42455 231.79552 -1220.22007 280.73360 DYNA PROP> 20.26901 -986.21507 238.41565 2.20948 -189.99830 DYNA INTERN> 72.46775 125.82360 0.00000 47.12352 38.41641 DYNA EXTERN> -170.88954 -1185.24084 0.00000 -147.92097 0.00000 DYNA PRESS> 0.00000 126.66554 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 -988.78256 241.90811 -1230.69067 292.98122 DYNA PROP> 19.72972 -986.69943 248.09665 2.08313 -59.19783 DYNA INTERN> 68.80573 118.67408 0.00000 44.20420 42.71431 DYNA EXTERN> -182.92102 -1173.74344 0.00000 -148.42452 0.00000 DYNA PRESS> 0.00000 39.46522 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 -988.14895 251.75893 -1239.90788 304.91181 DYNA PROP> 21.28501 -986.76535 258.83478 1.38360 368.45631 DYNA INTERN> 80.87404 118.98533 0.00000 44.44716 34.35645 DYNA EXTERN> -194.32705 -1174.33691 0.00000 -149.90690 0.00000 DYNA PRESS> 0.00000 -245.63754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.14895 251.75893 -1239.90788 304.91181 DYNA PROP> 21.28501 -985.33806 258.83478 2.81089 368.45631 DYNA INTERN> 80.87404 118.98533 0.00000 44.44716 34.35645 DYNA EXTERN> -194.32705 -1174.33691 0.00000 -149.90690 0.00000 DYNA PRESS> 0.00000 -245.63754 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 -988.85356 238.12025 -1226.97381 288.39365 DYNA PROP> 20.12268 -986.65227 244.31311 2.20129 324.44079 DYNA INTERN> 83.26598 106.99236 0.00000 53.06176 38.63306 DYNA EXTERN> -177.36556 -1182.42949 0.00000 -149.13191 0.00000 DYNA PRESS> 0.00000 -216.29386 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 -988.73337 258.69562 -1247.42898 313.31301 DYNA PROP> 20.74545 -986.62953 265.15001 2.10383 458.90029 DYNA INTERN> 76.94772 109.00456 0.00000 47.93333 36.21295 DYNA EXTERN> -173.52723 -1196.14038 0.00000 -147.85995 0.00000 DYNA PRESS> 0.00000 -305.93353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.73337 258.69562 -1247.42898 313.31301 DYNA PROP> 20.74545 -985.34003 265.15001 3.39334 458.90029 DYNA INTERN> 76.94772 109.00456 0.00000 47.93333 36.21295 DYNA EXTERN> -173.52723 -1196.14038 0.00000 -147.85995 0.00000 DYNA PRESS> 0.00000 -305.93353 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 -988.51708 247.82990 -1236.34698 300.15325 DYNA PROP> 20.87930 -986.69961 254.55453 1.81748 378.04852 DYNA INTERN> 75.31615 120.21063 0.00000 43.57504 33.61559 DYNA EXTERN> -174.95687 -1181.88569 0.00000 -152.22183 0.00000 DYNA PRESS> 0.00000 -252.03235 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 -988.87672 253.58642 -1242.46315 307.12513 DYNA PROP> 20.29200 -986.66218 260.07501 2.21454 783.12440 DYNA INTERN> 80.83766 106.14546 0.00000 45.65473 37.88786 DYNA EXTERN> -181.60999 -1176.82437 0.00000 -154.55450 0.00000 DYNA PRESS> 0.00000 -522.08293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.87672 253.58642 -1242.46315 307.12513 DYNA PROP> 20.29200 -985.96917 260.07501 2.90755 783.12440 DYNA INTERN> 80.83766 106.14546 0.00000 45.65473 37.88786 DYNA EXTERN> -181.60999 -1176.82437 0.00000 -154.55450 0.00000 DYNA PRESS> 0.00000 -522.08293 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 -989.21266 255.60726 -1244.81992 309.57262 DYNA PROP> 19.95800 -986.65750 261.80981 2.55515 -147.79329 DYNA INTERN> 71.60077 110.79112 0.00000 45.61569 28.67550 DYNA EXTERN> -166.74560 -1185.57488 0.00000 -149.18252 0.00000 DYNA PRESS> 0.00000 98.52886 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 -988.87151 250.77618 -1239.64768 303.72157 DYNA PROP> 20.31924 -986.64977 257.08212 2.22173 167.33454 DYNA INTERN> 71.58445 115.38349 0.00000 45.55022 44.02818 DYNA EXTERN> -174.13683 -1193.94131 0.00000 -148.11587 0.00000 DYNA PRESS> 0.00000 -111.55636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.96933 246.40819 -1234.37752 298.43138 AVER PROP> 20.21019 -985.84979 252.76623 2.11955 247.37590 AVER INTERN> 74.86472 114.06301 0.00000 45.48769 38.21368 AVER EXTERN> -176.52245 -1181.03063 0.00000 -149.45353 0.00000 AVER PRESS> 0.00000 -164.91727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1112.00000 1.66629 9.47699 9.51811 11.47783 FLUC PROP> 0.60357 1.63360 9.27818 0.35299 257.27322 FLUC INTERN> 6.17650 7.48601 0.00000 3.87443 4.62645 FLUC EXTERN> 6.08593 6.90182 0.00000 2.20804 0.00000 FLUC PRESS> 0.00000 171.51548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.90586922E-03 -3.90586922E-03 E AT STEP 0 : -983.89490 -983.89490 CORR. COEFFICIENT : -0.69021005 -0.69021005 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.87151 250.77618 -1239.64768 303.72157 DYNA PROP> 20.31924 -988.00634 257.08212 0.86517 167.33454 DYNA INTERN> 71.58445 115.38349 0.00000 45.55022 44.02818 DYNA EXTERN> -174.13683 -1193.94131 0.00000 -148.11587 0.00000 DYNA PRESS> 0.00000 -111.55636 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 -988.27135 243.87605 -1232.14740 295.36465 DYNA PROP> 21.73332 -986.65470 250.94826 1.61666 352.55329 DYNA INTERN> 79.78767 111.92659 0.00000 37.49460 51.35812 DYNA EXTERN> -182.21227 -1182.64124 0.00000 -147.86087 0.00000 DYNA PRESS> 0.00000 -235.03553 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 -989.01172 252.32239 -1241.33411 305.59423 DYNA PROP> 20.56101 -986.58507 258.88098 2.42666 366.22324 DYNA INTERN> 72.73525 109.81089 0.00000 49.71398 33.61855 DYNA EXTERN> -179.47152 -1181.04714 0.00000 -146.69412 0.00000 DYNA PRESS> 0.00000 -244.14883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556200 1112.40000 -989.01172 252.32239 -1241.33411 305.59423 DYNA PROP> 20.56101 -988.52389 258.88098 0.48783 366.22324 DYNA INTERN> 72.73525 109.81089 0.00000 49.71398 33.61855 DYNA EXTERN> -179.47152 -1181.04714 0.00000 -146.69412 0.00000 DYNA PRESS> 0.00000 -244.14883 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 -988.46017 246.75246 -1235.21262 298.84834 DYNA PROP> 21.36223 -986.59261 253.82249 1.86755 771.30319 DYNA INTERN> 87.41278 123.08167 0.00000 44.89344 33.31404 DYNA EXTERN> -184.33983 -1191.25369 0.00000 -148.32103 0.00000 DYNA PRESS> 0.00000 -514.20212 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 -988.96402 239.46800 -1228.43202 290.02594 DYNA PROP> 21.43330 -986.62726 246.26979 2.33676 680.84193 DYNA INTERN> 89.02442 116.57438 0.00000 42.03168 30.17505 DYNA EXTERN> -185.63878 -1170.88876 0.00000 -149.70999 0.00000 DYNA PRESS> 0.00000 -453.89462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98828 OLD TEMPERATURE - 290.0259 NEW TEMPERATURE - 283.2674 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8521762 VELOCITY : -3.14043545E-14 -1.10815057E-14 -4.23242676E-03 ANGULAR MOMENTUM : 32.063070 135.53949 3.46538792E-10 KINETIC ENERGY : 3.15022601E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.61887 233.81315 -1228.43202 283.17721 DYNA PROP> 21.43330 -992.34951 240.61386 2.26936 680.23947 DYNA INTERN> 89.02442 116.57438 0.00000 42.03168 30.17505 DYNA EXTERN> -185.63878 -1170.88876 0.00000 -149.70999 0.00000 DYNA PRESS> 0.00000 -453.49298 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 -994.39572 231.67032 -1226.06604 280.58197 DYNA PROP> 21.37518 -992.41729 238.91841 1.97843 338.33011 DYNA INTERN> 76.38595 125.10253 0.00000 41.10994 39.20937 DYNA EXTERN> -174.07906 -1183.68122 0.00000 -150.11354 0.00000 DYNA PRESS> 0.00000 -225.55341 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 -994.86402 234.49649 -1229.36051 284.00481 DYNA PROP> 20.68853 -992.51337 241.26578 2.35065 307.70707 DYNA INTERN> 69.71375 125.90531 0.00000 40.26790 42.79382 DYNA EXTERN> -177.43297 -1181.12471 0.00000 -149.48360 0.00000 DYNA PRESS> 0.00000 -205.13804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.86402 234.49649 -1229.36051 284.00481 DYNA PROP> 20.68853 -992.99069 241.26578 1.87333 307.70707 DYNA INTERN> 69.71375 125.90531 0.00000 40.26790 42.79382 DYNA EXTERN> -177.43297 -1181.12471 0.00000 -149.48360 0.00000 DYNA PRESS> 0.00000 -205.13804 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 -995.39241 259.14955 -1254.54196 313.86279 DYNA PROP> 20.04232 -992.38288 265.39716 3.00953 443.73922 DYNA INTERN> 76.52214 114.75525 0.00000 45.20935 28.25490 DYNA EXTERN> -179.57098 -1188.32034 0.00000 -151.39227 0.00000 DYNA PRESS> 0.00000 -295.82615 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 -994.27656 241.63500 -1235.91156 292.65045 DYNA PROP> 20.91559 -992.36903 248.76061 1.90753 73.40683 DYNA INTERN> 80.81142 119.67966 0.00000 39.35257 40.19108 DYNA EXTERN> -181.39364 -1185.35781 0.00000 -149.19484 0.00000 DYNA PRESS> 0.00000 -48.93789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27656 241.63500 -1235.91156 292.65045 DYNA PROP> 20.91559 -992.91483 248.76061 1.36173 73.40683 DYNA INTERN> 80.81142 119.67966 0.00000 39.35257 40.19108 DYNA EXTERN> -181.39364 -1185.35781 0.00000 -149.19484 0.00000 DYNA PRESS> 0.00000 -48.93789 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 -994.65616 251.38216 -1246.03831 304.45549 DYNA PROP> 20.74840 -992.40580 258.26013 2.25036 282.34442 DYNA INTERN> 67.42366 121.97979 0.00000 50.43790 32.46260 DYNA EXTERN> -183.14243 -1188.59406 0.00000 -146.60577 0.00000 DYNA PRESS> 0.00000 -188.22961 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 -994.50217 250.22447 -1244.72664 303.05338 DYNA PROP> 21.18343 -992.43486 257.26090 2.06731 344.72246 DYNA INTERN> 76.82573 116.23593 0.00000 38.61687 37.89540 DYNA EXTERN> -177.93400 -1185.44281 0.00000 -150.92376 0.00000 DYNA PRESS> 0.00000 -229.81497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.33953 246.83985 -1239.17938 298.95418 AVER PROP> 20.96241 -990.07736 253.62452 2.26217 238.45086 AVER INTERN> 78.85450 113.70151 0.00000 42.90649 37.48894 AVER EXTERN> -178.61341 -1185.14922 0.00000 -148.36818 0.00000 AVER PRESS> 0.00000 -158.96724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1114.00000 2.89271 8.58786 8.75271 10.40098 FLUC PROP> 0.59271 2.84274 8.38247 0.37597 229.84007 FLUC INTERN> 5.89508 7.60586 0.00000 4.50332 4.70287 FLUC EXTERN> 6.47636 5.88482 0.00000 1.54709 0.00000 FLUC PRESS> 0.00000 153.22671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.31537373E-03 -8.31537373E-03 E AT STEP 0 : -985.91552 -985.91552 CORR. COEFFICIENT : -0.84440974 -0.84440974 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.50217 250.22447 -1244.72664 303.05338 DYNA PROP> 21.18343 -990.81257 257.26090 3.68960 344.72246 DYNA INTERN> 76.82573 116.23593 0.00000 38.61687 37.89540 DYNA EXTERN> -177.93400 -1185.44281 0.00000 -150.92376 0.00000 DYNA PRESS> 0.00000 -229.81497 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 -994.82923 234.63124 -1229.46046 284.16801 DYNA PROP> 20.47170 -992.28185 241.27381 2.54737 188.21493 DYNA INTERN> 75.96752 104.37338 0.00000 43.53248 47.26703 DYNA EXTERN> -171.56026 -1179.24028 0.00000 -149.80034 0.00000 DYNA PRESS> 0.00000 -125.47662 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 -995.41422 249.03406 -1244.44828 301.61165 DYNA PROP> 20.03749 -992.41308 255.20867 3.00114 310.64437 DYNA INTERN> 73.25156 110.24859 0.00000 49.52909 29.03966 DYNA EXTERN> -172.47421 -1180.61018 0.00000 -153.43278 0.00000 DYNA PRESS> 0.00000 -207.09625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41422 249.03406 -1244.44828 301.61165 DYNA PROP> 20.03749 -994.22005 255.20867 1.19416 310.64437 DYNA INTERN> 73.25156 110.24859 0.00000 49.52909 29.03966 DYNA EXTERN> -172.47421 -1180.61018 0.00000 -153.43278 0.00000 DYNA PRESS> 0.00000 -207.09625 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 -995.26488 250.91546 -1246.18033 303.89026 DYNA PROP> 20.06915 -992.32423 257.20965 2.94064 139.94879 DYNA INTERN> 76.93111 108.49258 0.00000 43.33259 41.78908 DYNA EXTERN> -179.23956 -1185.88667 0.00000 -151.59947 0.00000 DYNA PRESS> 0.00000 -93.29919 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 -994.81265 258.79669 -1253.60934 313.43543 DYNA PROP> 21.09767 -992.27109 265.53644 2.54155 -282.06538 DYNA INTERN> 77.05224 105.82146 0.00000 37.10312 32.35499 DYNA EXTERN> -170.73090 -1187.47644 0.00000 -147.73382 0.00000 DYNA PRESS> 0.00000 188.04359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.81265 258.79669 -1253.60934 313.43543 DYNA PROP> 21.09767 -992.24536 265.53644 2.56729 -282.06538 DYNA INTERN> 77.05224 105.82146 0.00000 37.10312 32.35499 DYNA EXTERN> -170.73090 -1187.47644 0.00000 -147.73382 0.00000 DYNA PRESS> 0.00000 188.04359 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 -995.06455 255.06802 -1250.13257 308.91953 DYNA PROP> 20.30161 -992.22877 261.64143 2.83578 565.03110 DYNA INTERN> 77.88764 109.19264 0.00000 38.58309 42.48717 DYNA EXTERN> -183.71787 -1183.60371 0.00000 -150.96153 0.00000 DYNA PRESS> 0.00000 -376.68740 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 -994.12398 234.49472 -1228.61870 284.00268 DYNA PROP> 22.21501 -992.32638 242.19846 1.79760 -8.34796 DYNA INTERN> 79.94511 116.92431 0.00000 36.52513 38.00179 DYNA EXTERN> -163.00800 -1187.27187 0.00000 -149.73517 0.00000 DYNA PRESS> 0.00000 5.56531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.12398 234.49472 -1228.61870 284.00268 DYNA PROP> 22.21501 -989.93730 242.19846 4.18668 -8.34796 DYNA INTERN> 79.94511 116.92431 0.00000 36.52513 38.00179 DYNA EXTERN> -163.00800 -1187.27187 0.00000 -149.73517 0.00000 DYNA PRESS> 0.00000 5.56531 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 -994.50065 245.53519 -1240.03584 297.37407 DYNA PROP> 22.02895 -992.38202 252.94088 2.11863 -88.66924 DYNA INTERN> 91.05453 102.92119 0.00000 40.35302 33.07849 DYNA EXTERN> -169.06430 -1185.58603 0.00000 -152.79274 0.00000 DYNA PRESS> 0.00000 59.11283 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 -995.00194 252.16917 -1247.17111 305.40866 DYNA PROP> 20.81311 -992.28404 259.05828 2.71790 393.60620 DYNA INTERN> 86.15076 104.41672 0.00000 43.24616 27.08835 DYNA EXTERN> -177.46285 -1179.04838 0.00000 -151.56186 0.00000 DYNA PRESS> 0.00000 -262.40414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.00194 252.16917 -1247.17111 305.40866 DYNA PROP> 20.81311 -992.90326 259.05828 2.09868 393.60620 DYNA INTERN> 86.15076 104.41672 0.00000 43.24616 27.08835 DYNA EXTERN> -177.46285 -1179.04838 0.00000 -151.56186 0.00000 DYNA PRESS> 0.00000 -262.40414 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 -994.83214 256.04458 -1250.87672 310.10227 DYNA PROP> 21.20069 -992.21755 262.81215 2.61458 635.53087 DYNA INTERN> 85.83632 103.93521 0.00000 43.29961 30.07855 DYNA EXTERN> -177.75063 -1185.72270 0.00000 -150.55309 0.00000 DYNA PRESS> 0.00000 -423.68725 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 -994.72024 250.35244 -1245.07268 303.20837 DYNA PROP> 21.13453 -992.30581 257.27969 2.41443 289.20817 DYNA INTERN> 80.54019 100.34787 0.00000 47.35391 32.45254 DYNA EXTERN> -168.27200 -1187.35173 0.00000 -150.14346 0.00000 DYNA PRESS> 0.00000 -192.80545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.66550 245.77898 -1240.44449 297.66934 AVER PROP> 21.16254 -992.34154 252.75207 2.32397 260.96515 AVER INTERN> 79.79640 113.57709 0.00000 41.63958 35.90843 AVER EXTERN> -176.06635 -1184.30676 0.00000 -150.99288 0.00000 AVER PRESS> 0.00000 -173.97677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1116.00000 0.32683 8.24843 8.45063 9.98989 FLUC PROP> 0.55809 0.06513 8.06352 0.35129 248.67270 FLUC INTERN> 5.79114 7.06589 0.00000 4.70837 4.20631 FLUC EXTERN> 7.62061 6.80852 0.00000 1.75116 0.00000 FLUC PRESS> 0.00000 165.78180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29190967E-04 1.29190967E-04 E AT STEP 0 : -992.40620 -992.40620 CORR. COEFFICIENT : 0.57262997 0.57262997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.72024 250.35244 -1245.07268 303.20837 DYNA PROP> 21.13453 -992.58432 257.27969 2.13592 289.20817 DYNA INTERN> 80.54019 100.34787 0.00000 47.35391 32.45254 DYNA EXTERN> -168.27200 -1187.35173 0.00000 -150.14346 0.00000 DYNA PRESS> 0.00000 -192.80545 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 -994.24486 242.17589 -1236.42075 293.30554 DYNA PROP> 21.34403 -992.23059 249.42655 2.01427 367.30791 DYNA INTERN> 84.10904 104.58100 0.00000 47.18679 45.29552 DYNA EXTERN> -187.20480 -1182.35655 0.00000 -148.03175 0.00000 DYNA PRESS> 0.00000 -244.87194 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 -994.65823 248.31387 -1242.97210 300.73941 DYNA PROP> 20.39925 -992.33782 254.95352 2.32041 90.08866 DYNA INTERN> 79.52048 112.52397 0.00000 37.78721 34.03728 DYNA EXTERN> -169.01407 -1184.92445 0.00000 -152.90253 0.00000 DYNA PRESS> 0.00000 -60.05911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558200 1116.40000 -994.65823 248.31387 -1242.97210 300.73941 DYNA PROP> 20.39925 -994.24099 254.95352 0.41724 90.08866 DYNA INTERN> 79.52048 112.52397 0.00000 37.78721 34.03728 DYNA EXTERN> -169.01407 -1184.92445 0.00000 -152.90253 0.00000 DYNA PRESS> 0.00000 -60.05911 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 -993.63761 234.24056 -1227.87816 283.69485 DYNA PROP> 22.15922 -992.38825 242.04691 1.24936 -206.62471 DYNA INTERN> 86.38209 119.68840 0.00000 36.85774 35.55771 DYNA EXTERN> -176.63747 -1179.69253 0.00000 -150.03410 0.00000 DYNA PRESS> 0.00000 137.74980 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 -994.56542 234.07944 -1228.64486 283.49972 DYNA PROP> 20.46921 -992.30665 240.89723 2.25877 422.84852 DYNA INTERN> 83.50815 113.93963 0.00000 46.32104 41.39129 DYNA EXTERN> -185.71889 -1174.26948 0.00000 -153.81660 0.00000 DYNA PRESS> 0.00000 -281.89901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56542 234.07944 -1228.64486 283.49972 DYNA PROP> 20.46921 -992.31805 240.89723 2.24737 422.84852 DYNA INTERN> 83.50815 113.93963 0.00000 46.32104 41.39129 DYNA EXTERN> -185.71889 -1174.26948 0.00000 -153.81660 0.00000 DYNA PRESS> 0.00000 -281.89901 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 -994.39902 243.63384 -1238.03286 295.07130 DYNA PROP> 20.66845 -992.29290 250.40940 2.10611 125.92092 DYNA INTERN> 83.34980 111.95072 0.00000 49.90504 30.41990 DYNA EXTERN> -181.03205 -1182.14595 0.00000 -150.48031 0.00000 DYNA PRESS> 0.00000 -83.94728 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 -993.97116 234.19259 -1228.16375 283.63676 DYNA PROP> 21.57135 -992.17283 241.38160 1.79832 156.13843 DYNA INTERN> 83.38891 122.02353 0.00000 44.57082 34.86233 DYNA EXTERN> -174.57260 -1191.43110 0.00000 -147.00564 0.00000 DYNA PRESS> 0.00000 -104.09228 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> 558600 1117.20000 -993.97116 234.19259 -1228.16375 283.63676 DYNA PROP> 21.57135 -989.54006 241.38160 4.43110 156.13843 DYNA INTERN> 83.38891 122.02353 0.00000 44.57082 34.86233 DYNA EXTERN> -174.57260 -1191.43110 0.00000 -147.00564 0.00000 DYNA PRESS> 0.00000 -104.09228 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 -994.66427 251.81714 -1246.48141 304.98231 DYNA PROP> 20.48934 -992.22233 258.27102 2.44194 548.00832 DYNA INTERN> 81.48310 102.93983 0.00000 45.13403 32.42149 DYNA EXTERN> -175.52374 -1186.23776 0.00000 -146.69835 0.00000 DYNA PRESS> 0.00000 -365.33888 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 -994.88787 240.04340 -1234.93127 290.72282 DYNA PROP> 20.18835 -992.28816 246.42972 2.59972 576.95903 DYNA INTERN> 74.80334 121.23673 0.00000 32.18694 44.67019 DYNA EXTERN> -179.30820 -1182.16449 0.00000 -146.35578 0.00000 DYNA PRESS> 0.00000 -384.63935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.88787 240.04340 -1234.93127 290.72282 DYNA PROP> 20.18835 -993.98696 246.42972 0.90091 576.95903 DYNA INTERN> 74.80334 121.23673 0.00000 32.18694 44.67019 DYNA EXTERN> -179.30820 -1182.16449 0.00000 -146.35578 0.00000 DYNA PRESS> 0.00000 -384.63935 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 -994.09594 233.83119 -1227.92713 283.19905 DYNA PROP> 21.33664 -992.23844 240.89665 1.85750 -298.04309 DYNA INTERN> 75.00270 115.57874 0.00000 30.89986 45.59221 DYNA EXTERN> -162.37586 -1185.32013 0.00000 -147.30465 0.00000 DYNA PRESS> 0.00000 198.69539 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 -994.85422 261.85446 -1256.70868 317.13877 DYNA PROP> 20.16193 -992.21896 268.17169 2.63527 -328.91137 DYNA INTERN> 72.16044 107.17969 0.00000 42.42804 34.90834 DYNA EXTERN> -175.88269 -1190.25099 0.00000 -147.25150 0.00000 DYNA PRESS> 0.00000 219.27425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.51668 246.48504 -1241.00172 298.52446 AVER PROP> 20.82612 -992.25858 253.25889 2.25810 253.57459 AVER INTERN> 78.13748 113.82484 0.00000 40.57324 37.24903 AVER EXTERN> -177.25061 -1184.48199 0.00000 -149.05371 0.00000 AVER PRESS> 0.00000 -169.04973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1118.00000 0.33988 9.29644 9.48836 11.25916 FLUC PROP> 0.56684 0.06869 9.10886 0.36146 275.22154 FLUC INTERN> 6.01387 6.70297 0.00000 5.11952 4.62794 FLUC EXTERN> 6.38794 6.13585 0.00000 2.71358 0.00000 FLUC PRESS> 0.00000 183.48103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.10122869E-05 8.10122869E-05 E AT STEP 0 : -992.29912 -992.29912 CORR. COEFFICIENT : 0.34047085 0.34047085 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.85422 261.85446 -1256.70868 317.13877 DYNA PROP> 20.16193 -993.21579 268.17169 1.63843 -328.91137 DYNA INTERN> 72.16044 107.17969 0.00000 42.42804 34.90834 DYNA EXTERN> -175.88269 -1190.25099 0.00000 -147.25150 0.00000 DYNA PRESS> 0.00000 219.27425 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 -994.42879 255.23003 -1249.65882 309.11574 DYNA PROP> 21.50841 -992.25165 262.15797 2.17714 -153.73195 DYNA INTERN> 79.94135 107.19151 0.00000 32.22696 31.87238 DYNA EXTERN> -170.38156 -1179.60595 0.00000 -150.90351 0.00000 DYNA PRESS> 0.00000 102.48797 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 -994.00385 242.99159 -1236.99544 294.29346 DYNA PROP> 22.00609 -992.17954 250.19731 1.82431 579.78890 DYNA INTERN> 80.76375 118.64477 0.00000 36.04449 37.02764 DYNA EXTERN> -174.64076 -1184.87924 0.00000 -149.95609 0.00000 DYNA PRESS> 0.00000 -386.52593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00385 242.99159 -1236.99544 294.29346 DYNA PROP> 22.00609 -991.44424 250.19731 2.55961 579.78890 DYNA INTERN> 80.76375 118.64477 0.00000 36.04449 37.02764 DYNA EXTERN> -174.64076 -1184.87924 0.00000 -149.95609 0.00000 DYNA PRESS> 0.00000 -386.52593 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 -994.61435 248.05392 -1242.66828 300.42458 DYNA PROP> 20.95623 -992.04409 254.72111 2.57026 544.50663 DYNA INTERN> 85.54880 101.99267 0.00000 43.82261 31.68582 DYNA EXTERN> -178.87863 -1179.89214 0.00000 -146.94740 0.00000 DYNA PRESS> 0.00000 -363.00442 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 -994.47487 244.11741 -1238.59227 295.65696 DYNA PROP> 21.52312 -992.10999 251.16511 2.36488 340.52469 DYNA INTERN> 78.92818 109.31867 0.00000 42.00855 41.15096 DYNA EXTERN> -186.90130 -1176.98602 0.00000 -146.11131 0.00000 DYNA PRESS> 0.00000 -227.01646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47487 244.11741 -1238.59227 295.65696 DYNA PROP> 21.52312 -992.14553 251.16511 2.32934 340.52469 DYNA INTERN> 78.92818 109.31867 0.00000 42.00855 41.15096 DYNA EXTERN> -186.90130 -1176.98602 0.00000 -146.11131 0.00000 DYNA PRESS> 0.00000 -227.01646 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 -994.87970 263.72767 -1258.60738 319.40747 DYNA PROP> 21.34648 -992.16583 270.54370 2.71388 133.80532 DYNA INTERN> 78.33477 110.52445 0.00000 41.20798 32.49419 DYNA EXTERN> -185.41126 -1190.17397 0.00000 -145.58353 0.00000 DYNA PRESS> 0.00000 -89.20355 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 -994.93927 250.28962 -1245.22889 303.13229 DYNA PROP> 21.20831 -992.16177 257.03181 2.77750 -217.41331 DYNA INTERN> 77.14492 118.58340 0.00000 43.52543 32.57923 DYNA EXTERN> -171.96912 -1198.60505 0.00000 -146.48770 0.00000 DYNA PRESS> 0.00000 144.94220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93927 250.28962 -1245.22889 303.13229 DYNA PROP> 21.20831 -994.73129 257.03181 0.20797 -217.41331 DYNA INTERN> 77.14492 118.58340 0.00000 43.52543 32.57923 DYNA EXTERN> -171.96912 -1198.60505 0.00000 -146.48770 0.00000 DYNA PRESS> 0.00000 144.94220 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 -994.84146 245.24398 -1240.08545 297.02139 DYNA PROP> 21.65522 -992.21690 252.23346 2.62456 409.87379 DYNA INTERN> 81.29941 109.40771 0.00000 37.78486 45.52281 DYNA EXTERN> -183.56321 -1180.30259 0.00000 -150.23444 0.00000 DYNA PRESS> 0.00000 -273.24919 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 -994.23221 232.78044 -1227.01265 281.92646 DYNA PROP> 22.10953 -992.26391 240.41799 1.96830 435.80673 DYNA INTERN> 84.98872 113.67368 0.00000 40.29343 42.02964 DYNA EXTERN> -169.13900 -1190.94232 0.00000 -147.91679 0.00000 DYNA PRESS> 0.00000 -290.53782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.23221 232.78044 -1227.01265 281.92646 DYNA PROP> 22.10953 -990.09844 240.41799 4.13377 435.80673 DYNA INTERN> 84.98872 113.67368 0.00000 40.29343 42.02964 DYNA EXTERN> -169.13900 -1190.94232 0.00000 -147.91679 0.00000 DYNA PRESS> 0.00000 -290.53782 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 -994.33997 242.47497 -1236.81494 293.66776 DYNA PROP> 22.06087 -992.39669 250.08618 1.94328 745.58218 DYNA INTERN> 92.43799 117.01076 0.00000 37.42380 33.16474 DYNA EXTERN> -179.18879 -1187.21470 0.00000 -150.44873 0.00000 DYNA PRESS> 0.00000 -497.05479 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 -994.36282 234.28831 -1228.65113 283.75269 DYNA PROP> 22.56812 -992.34398 241.95296 2.01884 -188.68921 DYNA INTERN> 87.21861 109.85382 0.00000 40.03332 47.04886 DYNA EXTERN> -174.27557 -1190.63424 0.00000 -147.89593 0.00000 DYNA PRESS> 0.00000 125.79281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.55673 245.61922 -1240.17595 297.47584 AVER PROP> 21.35575 -992.20722 252.66790 2.34951 254.60311 AVER INTERN> 80.93562 112.31300 0.00000 41.14741 37.11386 AVER EXTERN> -178.71547 -1184.76451 0.00000 -148.20586 0.00000 AVER PRESS> 0.00000 -169.73540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1120.00000 0.33857 8.74074 8.93064 10.58613 FLUC PROP> 0.56887 0.08247 8.55862 0.34939 286.07035 FLUC INTERN> 5.79841 6.79958 0.00000 5.41878 4.01974 FLUC EXTERN> 6.72667 6.94283 0.00000 1.90010 0.00000 FLUC PRESS> 0.00000 190.71357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68595942E-04 -1.68595942E-04 E AT STEP 0 : -992.12284 -992.12284 CORR. COEFFICIENT : -0.59011260 -0.59011260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36282 234.28831 -1228.65113 283.75269 DYNA PROP> 22.56812 -990.58117 241.95296 3.78165 -188.68921 DYNA INTERN> 87.21861 109.85382 0.00000 40.03332 47.04886 DYNA EXTERN> -174.27557 -1190.63424 0.00000 -147.89593 0.00000 DYNA PRESS> 0.00000 125.79281 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 -994.79210 243.77129 -1238.56338 295.23777 DYNA PROP> 22.15172 -992.37012 251.15157 2.42198 59.74052 DYNA INTERN> 90.48328 108.49957 0.00000 37.21164 36.29889 DYNA EXTERN> -184.77792 -1178.39908 0.00000 -147.87977 0.00000 DYNA PRESS> 0.00000 -39.82701 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 -994.96527 252.55253 -1247.51780 305.87296 DYNA PROP> 21.16029 -992.37674 259.76560 2.58853 501.33267 DYNA INTERN> 83.01016 121.66795 0.00000 43.30115 30.39672 DYNA EXTERN> -184.70692 -1193.26977 0.00000 -147.91709 0.00000 DYNA PRESS> 0.00000 -334.22178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.96527 252.55253 -1247.51780 305.87296 DYNA PROP> 21.16029 -992.99029 259.76560 1.97498 501.33267 DYNA INTERN> 83.01016 121.66795 0.00000 43.30115 30.39672 DYNA EXTERN> -184.70692 -1193.26977 0.00000 -147.91709 0.00000 DYNA PRESS> 0.00000 -334.22178 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 -994.23658 231.29833 -1225.53490 280.13144 DYNA PROP> 22.66688 -992.25634 239.22223 1.98024 415.93340 DYNA INTERN> 92.63811 118.01099 0.00000 41.94931 25.13120 DYNA EXTERN> -168.65933 -1191.58236 0.00000 -143.02282 0.00000 DYNA PRESS> 0.00000 -277.28893 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 -994.30075 241.47622 -1235.77697 292.45815 DYNA PROP> 22.54424 -992.25877 249.20659 2.04198 810.84906 DYNA INTERN> 97.88772 99.70339 0.00000 42.64463 35.66530 DYNA EXTERN> -177.48927 -1184.44046 0.00000 -149.74827 0.00000 DYNA PRESS> 0.00000 -540.56604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30075 241.47622 -1235.77697 292.45815 DYNA PROP> 22.54424 -990.58563 249.20659 3.71511 810.84906 DYNA INTERN> 97.88772 99.70339 0.00000 42.64463 35.66530 DYNA EXTERN> -177.48927 -1184.44046 0.00000 -149.74827 0.00000 DYNA PRESS> 0.00000 -540.56604 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 -995.46628 263.88705 -1259.35333 319.60049 DYNA PROP> 20.69645 -992.16023 270.38223 3.30605 -38.97544 DYNA INTERN> 70.31411 99.91956 0.00000 39.16480 37.72879 DYNA EXTERN> -177.95703 -1176.12193 0.00000 -152.40163 0.00000 DYNA PRESS> 0.00000 25.98363 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 -995.40359 261.66045 -1257.06404 316.90380 DYNA PROP> 20.65903 -992.17899 268.22548 3.22460 187.67141 DYNA INTERN> 72.78113 108.41940 0.00000 33.40096 41.54206 DYNA EXTERN> -175.54153 -1184.81968 0.00000 -152.84638 0.00000 DYNA PRESS> 0.00000 -125.11427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.40359 261.66045 -1257.06404 316.90380 DYNA PROP> 20.65903 -993.89178 268.22548 1.51181 187.67141 DYNA INTERN> 72.78113 108.41940 0.00000 33.40096 41.54206 DYNA EXTERN> -175.54153 -1184.81968 0.00000 -152.84638 0.00000 DYNA PRESS> 0.00000 -125.11427 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 -994.68899 244.96083 -1239.64982 296.67845 DYNA PROP> 21.42029 -992.18428 252.25175 2.50471 108.23965 DYNA INTERN> 78.56491 113.89025 0.00000 41.93181 35.61770 DYNA EXTERN> -178.89221 -1178.28613 0.00000 -152.47616 0.00000 DYNA PRESS> 0.00000 -72.15977 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 -994.53755 238.80026 -1233.33782 289.21723 DYNA PROP> 21.76743 -992.27223 246.27889 2.26532 -143.86212 DYNA INTERN> 82.78996 112.89181 0.00000 40.95640 35.09102 DYNA EXTERN> -166.56279 -1188.00371 0.00000 -150.50051 0.00000 DYNA PRESS> 0.00000 95.90808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.53755 238.80026 -1233.33782 289.21723 DYNA PROP> 21.76743 -996.89604 246.27889 -2.35849 -143.86212 DYNA INTERN> 82.78996 112.89181 0.00000 40.95640 35.09102 DYNA EXTERN> -166.56279 -1188.00371 0.00000 -150.50051 0.00000 DYNA PRESS> 0.00000 95.90808 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 -994.84634 251.80164 -1246.64798 304.96354 DYNA PROP> 21.53269 -992.33657 259.19285 2.50977 644.58565 DYNA INTERN> 87.27213 117.60196 0.00000 39.69901 32.88971 DYNA EXTERN> -186.90211 -1181.71379 0.00000 -155.49489 0.00000 DYNA PRESS> 0.00000 -429.72376 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 -994.97649 243.09901 -1238.07549 294.42355 DYNA PROP> 21.06650 -992.22114 250.20747 2.75535 387.90000 DYNA INTERN> 88.62676 108.54581 0.00000 40.19370 31.08816 DYNA EXTERN> -180.54319 -1169.35195 0.00000 -156.63479 0.00000 DYNA PRESS> 0.00000 -258.60000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.72125 247.36830 -1242.08955 299.59420 AVER PROP> 21.76065 -992.26871 254.72485 2.45254 249.18006 AVER INTERN> 84.15202 110.81633 0.00000 38.48019 34.74503 AVER EXTERN> -176.85666 -1182.90671 0.00000 -150.51975 0.00000 AVER PRESS> 0.00000 -166.12004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1122.00000 0.40875 8.45740 8.73303 10.24297 FLUC PROP> 0.67819 0.07376 8.21563 0.44241 298.29655 FLUC INTERN> 6.52641 7.04557 0.00000 3.80012 4.41109 FLUC EXTERN> 6.13486 7.20836 0.00000 3.57238 0.00000 FLUC PRESS> 0.00000 198.86437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02502942E-04 1.02502942E-04 E AT STEP 0 : -992.32001 -992.32001 CORR. COEFFICIENT : 0.40114717 0.40114717 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97649 243.09901 -1238.07549 294.42355 DYNA PROP> 21.06650 -991.48364 250.20747 3.49285 387.90000 DYNA INTERN> 88.62676 108.54581 0.00000 40.19370 31.08816 DYNA EXTERN> -180.54319 -1169.35195 0.00000 -156.63479 0.00000 DYNA PRESS> 0.00000 -258.60000 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 -995.18170 240.88747 -1236.06917 291.74510 DYNA PROP> 21.13084 -992.27655 247.88760 2.90515 205.09836 DYNA INTERN> 78.93013 118.17632 0.00000 32.41660 39.60207 DYNA EXTERN> -180.08496 -1170.97897 0.00000 -154.13037 0.00000 DYNA PRESS> 0.00000 -136.73224 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 -994.53064 250.25773 -1244.78838 303.09367 DYNA PROP> 22.14370 -992.45065 257.80499 2.07999 231.70400 DYNA INTERN> 87.05342 113.68464 0.00000 34.65769 34.66913 DYNA EXTERN> -172.02292 -1189.10740 0.00000 -153.72294 0.00000 DYNA PRESS> 0.00000 -154.46933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.53064 250.25773 -1244.78838 303.09367 DYNA PROP> 22.14370 -991.86603 257.80499 2.66461 231.70400 DYNA INTERN> 87.05342 113.68464 0.00000 34.65769 34.66913 DYNA EXTERN> -172.02292 -1189.10740 0.00000 -153.72294 0.00000 DYNA PRESS> 0.00000 -154.46933 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 -995.69324 262.81091 -1258.50415 318.29715 DYNA PROP> 20.16079 -992.29773 269.14576 3.39551 317.05546 DYNA INTERN> 76.39330 107.70764 0.00000 38.52194 31.70017 DYNA EXTERN> -175.92090 -1183.81220 0.00000 -153.09410 0.00000 DYNA PRESS> 0.00000 -211.37031 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 -994.07713 237.21379 -1231.29091 287.29581 DYNA PROP> 22.85285 -992.40686 245.02000 1.67027 143.58974 DYNA INTERN> 94.16352 110.57661 0.00000 40.51163 36.73329 DYNA EXTERN> -181.69770 -1179.45154 0.00000 -152.12674 0.00000 DYNA PRESS> 0.00000 -95.72649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.07713 237.21379 -1231.29091 287.29581 DYNA PROP> 22.85285 -990.92327 245.02000 3.15385 143.58974 DYNA INTERN> 94.16352 110.57661 0.00000 40.51163 36.73329 DYNA EXTERN> -181.69770 -1179.45154 0.00000 -152.12674 0.00000 DYNA PRESS> 0.00000 -95.72649 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 -994.83125 244.27688 -1239.10813 295.85010 DYNA PROP> 21.50420 -992.23203 251.33612 2.59922 794.21808 DYNA INTERN> 85.49847 107.92926 0.00000 44.38976 28.75807 DYNA EXTERN> -182.53414 -1171.81026 0.00000 -151.33929 0.00000 DYNA PRESS> 0.00000 -529.47872 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 -995.19671 255.03929 -1250.23601 308.88474 DYNA PROP> 20.85543 -992.23688 261.64134 2.95983 -42.91221 DYNA INTERN> 68.34268 116.32098 0.00000 39.78092 38.93244 DYNA EXTERN> -173.58922 -1189.69379 0.00000 -150.33000 0.00000 DYNA PRESS> 0.00000 28.60814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.19671 255.03929 -1250.23601 308.88474 DYNA PROP> 20.85543 -992.08243 261.64134 3.11428 -42.91221 DYNA INTERN> 68.34268 116.32098 0.00000 39.78092 38.93244 DYNA EXTERN> -173.58922 -1189.69379 0.00000 -150.33000 0.00000 DYNA PRESS> 0.00000 28.60814 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 -994.96785 260.35187 -1255.31972 315.31894 DYNA PROP> 20.97982 -992.22137 267.15155 2.74648 -50.86903 DYNA INTERN> 76.33333 100.67244 0.00000 37.42318 33.07713 DYNA EXTERN> -171.32923 -1180.31576 0.00000 -151.18082 0.00000 DYNA PRESS> 0.00000 33.91268 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 -995.11953 253.05617 -1248.17570 306.48293 DYNA PROP> 20.31569 -992.27331 259.58627 2.84622 675.23248 DYNA INTERN> 79.98506 100.93588 0.00000 40.94686 34.64256 DYNA EXTERN> -162.53656 -1190.41562 0.00000 -151.73387 0.00000 DYNA PRESS> 0.00000 -450.15499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.11953 253.05617 -1248.17570 306.48293 DYNA PROP> 20.31569 -991.93392 259.58627 3.18561 675.23248 DYNA INTERN> 79.98506 100.93588 0.00000 40.94686 34.64256 DYNA EXTERN> -162.53656 -1190.41562 0.00000 -151.73387 0.00000 DYNA PRESS> 0.00000 -450.15499 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 -994.95250 259.32580 -1254.27830 314.07624 DYNA PROP> 20.83303 -992.30656 266.01507 2.64594 692.46441 DYNA INTERN> 79.18336 98.92973 0.00000 34.17872 38.09953 DYNA EXTERN> -176.24766 -1172.20384 0.00000 -156.21814 0.00000 DYNA PRESS> 0.00000 -461.64294 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 -994.34965 237.35215 -1231.70180 287.46338 DYNA PROP> 21.89524 -992.36222 244.66988 1.98743 -402.54708 DYNA INTERN> 81.77896 114.21459 0.00000 37.38049 29.24038 DYNA EXTERN> -172.54047 -1166.10824 0.00000 -155.66750 0.00000 DYNA PRESS> 0.00000 268.36472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.71563 246.70454 -1241.42017 298.79031 AVER PROP> 21.53721 -992.32523 253.87532 2.39040 259.86066 AVER INTERN> 82.29636 109.70679 0.00000 38.49406 35.80600 AVER EXTERN> -172.98354 -1181.75788 0.00000 -152.98197 0.00000 AVER PRESS> 0.00000 -173.24044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1124.00000 0.39181 8.69728 8.95162 10.53350 FLUC PROP> 0.66255 0.06343 8.44294 0.42110 265.63214 FLUC INTERN> 6.52663 6.76219 0.00000 4.18360 4.24499 FLUC EXTERN> 7.73003 7.23527 0.00000 1.99635 0.00000 FLUC PRESS> 0.00000 177.08809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.05245221E-05 4.05245221E-05 E AT STEP 0 : -992.34551 -992.34551 CORR. COEFFICIENT : 0.18442628 0.18442628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.34965 237.35215 -1231.70180 287.46338 DYNA PROP> 21.89524 -989.52444 244.66988 4.82521 -402.54708 DYNA INTERN> 81.77896 114.21459 0.00000 37.38049 29.24038 DYNA EXTERN> -172.54047 -1166.10824 0.00000 -155.66750 0.00000 DYNA PRESS> 0.00000 268.36472 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 -994.35251 240.00054 -1234.35305 290.67092 DYNA PROP> 21.77872 -992.22002 247.18254 2.13249 358.64954 DYNA INTERN> 84.56818 125.09591 0.00000 39.74574 37.60427 DYNA EXTERN> -186.71315 -1183.46332 0.00000 -151.19069 0.00000 DYNA PRESS> 0.00000 -239.09970 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 -994.60284 261.82295 -1256.42578 317.10060 DYNA PROP> 21.16531 -992.10381 268.74518 2.49903 213.62969 DYNA INTERN> 79.38169 105.20464 0.00000 36.92663 41.31971 DYNA EXTERN> -165.34838 -1205.41167 0.00000 -148.49840 0.00000 DYNA PRESS> 0.00000 -142.41980 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> 562200 1124.40000 -994.60284 261.82295 -1256.42578 317.10060 DYNA PROP> 21.16531 -994.16226 268.74518 0.44057 213.62969 DYNA INTERN> 79.38169 105.20464 0.00000 36.92663 41.31971 DYNA EXTERN> -165.34838 -1205.41167 0.00000 -148.49840 0.00000 DYNA PRESS> 0.00000 -142.41980 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 -994.48377 245.73945 -1240.22322 297.62146 DYNA PROP> 21.34052 -992.20911 252.75981 2.27466 240.85010 DYNA INTERN> 85.46771 114.96442 0.00000 32.46790 35.17558 DYNA EXTERN> -172.56515 -1184.37945 0.00000 -151.35423 0.00000 DYNA PRESS> 0.00000 -160.56673 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 -994.59797 243.80795 -1238.40591 295.28217 DYNA PROP> 20.60274 -992.15038 250.51788 2.44758 805.49515 DYNA INTERN> 73.30523 110.26474 0.00000 36.58152 45.91773 DYNA EXTERN> -170.81482 -1180.93491 0.00000 -152.72540 0.00000 DYNA PRESS> 0.00000 -536.99676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.59797 243.80795 -1238.40591 295.28217 DYNA PROP> 20.60274 -991.33469 250.51788 3.26327 805.49515 DYNA INTERN> 73.30523 110.26474 0.00000 36.58152 45.91773 DYNA EXTERN> -170.81482 -1180.93491 0.00000 -152.72540 0.00000 DYNA PRESS> 0.00000 -536.99676 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 -994.49845 232.21936 -1226.71781 281.24693 DYNA PROP> 21.05995 -992.26488 239.06854 2.23356 100.90181 DYNA INTERN> 77.18026 119.80095 0.00000 37.54803 41.05339 DYNA EXTERN> -173.44279 -1174.62127 0.00000 -154.23639 0.00000 DYNA PRESS> 0.00000 -67.26787 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 -994.66900 255.30153 -1249.97053 309.20235 DYNA PROP> 21.01616 -992.14288 262.16012 2.52612 449.59608 DYNA INTERN> 70.13539 111.51992 0.00000 41.87326 42.94822 DYNA EXTERN> -169.18961 -1196.19147 0.00000 -151.06623 0.00000 DYNA PRESS> 0.00000 -299.73072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.66900 255.30153 -1249.97053 309.20235 DYNA PROP> 21.01616 -992.53537 262.16012 2.13363 449.59608 DYNA INTERN> 70.13539 111.51992 0.00000 41.87326 42.94822 DYNA EXTERN> -169.18961 -1196.19147 0.00000 -151.06623 0.00000 DYNA PRESS> 0.00000 -299.73072 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 -994.93545 243.93410 -1238.86955 295.43495 DYNA PROP> 20.53315 -992.14931 250.40784 2.78614 336.39361 DYNA INTERN> 74.75656 113.54117 0.00000 36.14241 36.72369 DYNA EXTERN> -169.48815 -1183.39309 0.00000 -147.15213 0.00000 DYNA PRESS> 0.00000 -224.26241 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 -994.17541 249.66814 -1243.84355 302.37960 DYNA PROP> 21.62756 -992.25696 256.99257 1.91845 192.27306 DYNA INTERN> 93.61019 96.44562 0.00000 40.96839 33.56556 DYNA EXTERN> -188.90446 -1167.99374 0.00000 -151.53511 0.00000 DYNA PRESS> 0.00000 -128.18204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562800 1125.60000 -994.17541 249.66814 -1243.84355 302.37960 DYNA PROP> 21.62756 -992.75715 256.99257 1.41826 192.27306 DYNA INTERN> 93.61019 96.44562 0.00000 40.96839 33.56556 DYNA EXTERN> -188.90446 -1167.99374 0.00000 -151.53511 0.00000 DYNA PRESS> 0.00000 -128.18204 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 -994.26555 246.49030 -1240.75585 298.53083 DYNA PROP> 21.16465 -992.36709 253.71651 1.89846 333.70590 DYNA INTERN> 82.80192 107.58609 0.00000 36.95551 35.65661 DYNA EXTERN> -176.53019 -1172.75839 0.00000 -154.46741 0.00000 DYNA PRESS> 0.00000 -222.47060 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 -993.90747 242.31050 -1236.21797 293.46857 DYNA PROP> 21.53293 -992.25212 249.70069 1.65535 -21.50826 DYNA INTERN> 81.21860 116.18287 0.00000 27.52732 37.52699 DYNA EXTERN> -160.92691 -1185.09415 0.00000 -152.65270 0.00000 DYNA PRESS> 0.00000 14.33884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1126.00000 -994.52243 246.89440 -1241.41683 299.02025 AVER PROP> 21.14484 -992.21201 253.82694 2.31042 250.86797 AVER INTERN> 80.01795 111.26618 0.00000 37.53844 37.84151 AVER EXTERN> -176.26296 -1180.09583 0.00000 -151.72211 0.00000 AVER PRESS> 0.00000 -167.24531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1126.00000 0.39104 9.17924 9.41829 11.11722 FLUC PROP> 0.66897 0.08310 8.97307 0.42193 336.64204 FLUC INTERN> 6.19749 7.95214 0.00000 5.04458 4.87574 FLUC EXTERN> 8.50653 8.35347 0.00000 2.50650 0.00000 FLUC PRESS> 0.00000 224.42803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.28538453E-05 -7.28538453E-05 E AT STEP 0 : -992.17555 -992.17555 CORR. COEFFICIENT : -0.25307177 -0.25307177 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.90747 242.31050 -1236.21797 293.46857 DYNA PROP> 21.53293 -989.83323 249.70069 4.07424 -21.50826 DYNA INTERN> 81.21860 116.18287 0.00000 27.52732 37.52699 DYNA EXTERN> -160.92691 -1185.09415 0.00000 -152.65270 0.00000 DYNA PRESS> 0.00000 14.33884 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 -994.86342 248.48271 -1243.34613 300.94389 DYNA PROP> 20.10619 -992.22466 254.78273 2.63876 370.16930 DYNA INTERN> 72.99754 109.58365 0.00000 34.44259 35.29178 DYNA EXTERN> -170.29833 -1174.92698 0.00000 -150.43636 0.00000 DYNA PRESS> 0.00000 -246.77953 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 -994.27804 244.87222 -1239.15026 296.57114 DYNA PROP> 20.81438 -992.25573 251.65674 2.02231 241.99103 DYNA INTERN> 72.17408 115.17882 0.00000 39.51766 44.65400 DYNA EXTERN> -170.75745 -1187.83919 0.00000 -152.07817 0.00000 DYNA PRESS> 0.00000 -161.32735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27804 244.87222 -1239.15026 296.57114 DYNA PROP> 20.81438 -991.89771 251.65674 2.38033 241.99103 DYNA INTERN> 72.17408 115.17882 0.00000 39.51766 44.65400 DYNA EXTERN> -170.75745 -1187.83919 0.00000 -152.07817 0.00000 DYNA PRESS> 0.00000 -161.32735 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 -994.05110 234.25709 -1228.30820 283.71488 DYNA PROP> 21.30928 -992.31446 241.25291 1.73664 624.76426 DYNA INTERN> 79.20446 121.65614 0.00000 38.44284 41.46133 DYNA EXTERN> -182.05546 -1173.05512 0.00000 -153.96238 0.00000 DYNA PRESS> 0.00000 -416.50950 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 -994.98380 259.94878 -1254.93258 314.83075 DYNA PROP> 19.74860 -992.21000 266.00699 2.77381 330.62408 DYNA INTERN> 63.11698 105.61702 0.00000 39.17330 35.89386 DYNA EXTERN> -171.90469 -1173.28438 0.00000 -153.54466 0.00000 DYNA PRESS> 0.00000 -220.41606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.98380 259.94878 -1254.93258 314.83075 DYNA PROP> 19.74860 -994.00693 266.00699 0.97688 330.62408 DYNA INTERN> 63.11698 105.61702 0.00000 39.17330 35.89386 DYNA EXTERN> -171.90469 -1173.28438 0.00000 -153.54466 0.00000 DYNA PRESS> 0.00000 -220.41606 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 -994.74104 263.46419 -1258.20523 319.08835 DYNA PROP> 19.87180 -992.26456 269.68657 2.47648 168.74766 DYNA INTERN> 74.99052 103.37379 0.00000 46.52661 30.02291 DYNA EXTERN> -167.85218 -1192.77956 0.00000 -152.48731 0.00000 DYNA PRESS> 0.00000 -112.49844 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 -993.90679 223.99540 -1217.90219 271.28667 DYNA PROP> 21.84461 -992.28904 231.22854 1.61774 30.99610 DYNA INTERN> 85.26316 112.13735 0.00000 51.36242 36.98010 DYNA EXTERN> -165.09152 -1183.59758 0.00000 -154.95611 0.00000 DYNA PRESS> 0.00000 -20.66407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.90679 223.99540 -1217.90219 271.28667 DYNA PROP> 21.84461 -991.19247 231.22854 2.71432 30.99610 DYNA INTERN> 85.26316 112.13735 0.00000 51.36242 36.98010 DYNA EXTERN> -165.09152 -1183.59758 0.00000 -154.95611 0.00000 DYNA PRESS> 0.00000 -20.66407 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 -994.49491 254.92449 -1249.41939 308.74570 DYNA PROP> 20.28801 -992.30343 261.44264 2.19148 306.96448 DYNA INTERN> 75.54274 107.67824 0.00000 38.51287 42.67021 DYNA EXTERN> -180.50684 -1177.99999 0.00000 -155.31663 0.00000 DYNA PRESS> 0.00000 -204.64299 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 -994.46070 257.89050 -1252.35120 312.33792 DYNA PROP> 20.42552 -992.32260 264.31387 2.13809 528.31407 DYNA INTERN> 74.68152 109.73295 0.00000 39.43001 41.73498 DYNA EXTERN> -180.55454 -1183.23477 0.00000 -154.14134 0.00000 DYNA PRESS> 0.00000 -352.20938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46070 257.89050 -1252.35120 312.33792 DYNA PROP> 20.42552 -991.01488 264.31387 3.44581 528.31407 DYNA INTERN> 74.68152 109.73295 0.00000 39.43001 41.73498 DYNA EXTERN> -180.55454 -1183.23477 0.00000 -154.14134 0.00000 DYNA PRESS> 0.00000 -352.20938 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 -994.05586 238.69331 -1232.74917 289.08770 DYNA PROP> 20.99654 -992.26919 245.56139 1.78666 -84.38871 DYNA INTERN> 74.34175 119.42879 0.00000 35.80082 43.00410 DYNA EXTERN> -172.10535 -1180.73956 0.00000 -152.47973 0.00000 DYNA PRESS> 0.00000 56.25914 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 -994.61793 251.73274 -1246.35067 304.88009 DYNA PROP> 20.30182 -992.25328 257.94544 2.36466 38.50176 DYNA INTERN> 81.77094 110.67472 0.00000 34.79794 39.18211 DYNA EXTERN> -174.62846 -1186.70736 0.00000 -151.44056 0.00000 DYNA PRESS> 0.00000 -25.66784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.46194 245.87082 -1240.33276 297.78056 AVER PROP> 20.64989 -992.26865 252.45291 2.19329 250.35428 AVER INTERN> 78.84257 111.95449 0.00000 39.34361 37.55555 AVER EXTERN> -171.84418 -1182.99050 0.00000 -153.19430 0.00000 AVER PRESS> 0.00000 -166.90286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1128.00000 0.32432 8.59290 8.79128 10.40709 FLUC PROP> 0.56696 0.04679 8.38456 0.35137 272.19367 FLUC INTERN> 6.00952 7.06038 0.00000 4.71879 4.73376 FLUC EXTERN> 7.05599 6.54740 0.00000 1.33680 0.00000 FLUC PRESS> 0.00000 181.46245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.62623639E-05 -3.62623639E-05 E AT STEP 0 : -992.25050 -992.25050 CORR. COEFFICIENT : -0.22374199 -0.22374199 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.61793 251.73274 -1246.35067 304.88009 DYNA PROP> 20.30182 -995.04489 257.94544 -0.42696 38.50176 DYNA INTERN> 81.77094 110.67472 0.00000 34.79794 39.18211 DYNA EXTERN> -174.62846 -1186.70736 0.00000 -151.44056 0.00000 DYNA PRESS> 0.00000 -25.66784 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 -994.62032 261.75437 -1256.37469 317.01754 DYNA PROP> 20.86982 -992.27855 268.30627 2.34178 62.56394 DYNA INTERN> 80.51360 103.01141 0.00000 37.11333 32.73471 DYNA EXTERN> -173.39104 -1183.23039 0.00000 -153.12631 0.00000 DYNA PRESS> 0.00000 -41.70929 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 -994.62491 246.47010 -1241.09501 298.50637 DYNA PROP> 20.39309 -992.16116 252.83361 2.46376 344.25869 DYNA INTERN> 74.01794 113.33060 0.00000 45.07064 40.53517 DYNA EXTERN> -170.15701 -1190.83822 0.00000 -153.05413 0.00000 DYNA PRESS> 0.00000 -229.50579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98792 OLD TEMPERATURE - 298.5064 NEW TEMPERATURE - 291.3369 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9144221 VELOCITY : 1.15755743E-14 -2.99619217E-14 -5.56640017E-03 ANGULAR MOMENTUM : 122.28559 16.988864 7.85719006E-10 KINETIC ENERGY : 5.44893539E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64170 240.45331 -1241.09501 291.21928 DYNA PROP> 20.39309 -998.52381 246.81576 2.11789 343.65268 DYNA INTERN> 74.01794 113.33060 0.00000 45.07064 40.53517 DYNA EXTERN> -170.15701 -1190.83822 0.00000 -153.05413 0.00000 DYNA PRESS> 0.00000 -229.10179 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 -1000.57852 250.45884 -1251.03736 303.33723 DYNA PROP> 19.99488 -998.27870 256.76771 2.29982 475.44147 DYNA INTERN> 69.95003 109.35589 0.00000 43.67031 33.13189 DYNA EXTERN> -177.82650 -1175.27802 0.00000 -154.04097 0.00000 DYNA PRESS> 0.00000 -316.96098 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 -1000.69300 265.26945 -1265.96245 321.27476 DYNA PROP> 20.35741 -998.31999 271.64070 2.37301 230.67103 DYNA INTERN> 78.47778 93.19513 0.00000 39.75413 32.54205 DYNA EXTERN> -169.17422 -1187.90302 0.00000 -152.85432 0.00000 DYNA PRESS> 0.00000 -153.78069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.69300 265.26945 -1265.96245 321.27476 DYNA PROP> 20.35741 -996.44067 271.64070 4.25233 230.67103 DYNA INTERN> 78.47778 93.19513 0.00000 39.75413 32.54205 DYNA EXTERN> -169.17422 -1187.90302 0.00000 -152.85432 0.00000 DYNA PRESS> 0.00000 -153.78069 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 -999.78569 224.34263 -1224.12832 271.70721 DYNA PROP> 21.69440 -998.31375 231.65025 1.47194 211.60215 DYNA INTERN> 89.97767 136.28826 0.00000 44.06239 34.01512 DYNA EXTERN> -182.11262 -1195.67642 0.00000 -150.68272 0.00000 DYNA PRESS> 0.00000 -141.06810 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 -1000.63574 252.93297 -1253.56872 306.33372 DYNA PROP> 19.20515 -998.21488 259.28301 2.42086 167.86219 DYNA INTERN> 66.95119 117.03047 0.00000 29.10291 35.28119 DYNA EXTERN> -171.23855 -1181.89652 0.00000 -148.79941 0.00000 DYNA PRESS> 0.00000 -111.90813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.63574 252.93297 -1253.56872 306.33372 DYNA PROP> 19.20515 -995.71750 259.28301 4.91824 167.86219 DYNA INTERN> 66.95119 117.03047 0.00000 29.10291 35.28119 DYNA EXTERN> -171.23855 -1181.89652 0.00000 -148.79941 0.00000 DYNA PRESS> 0.00000 -111.90813 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 -1000.29372 233.53851 -1233.83223 282.84458 DYNA PROP> 20.34732 -998.22728 240.13265 2.06644 226.56164 DYNA INTERN> 81.81969 120.21622 0.00000 35.55881 38.93903 DYNA EXTERN> -170.87446 -1191.84949 0.00000 -147.64205 0.00000 DYNA PRESS> 0.00000 -151.04109 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 -1000.57467 241.95739 -1242.53205 293.04090 DYNA PROP> 20.31522 -998.22997 248.36965 2.34470 -356.41333 DYNA INTERN> 75.72938 106.25480 0.00000 43.23131 41.55320 DYNA EXTERN> -164.81914 -1199.65737 0.00000 -144.82425 0.00000 DYNA PRESS> 0.00000 237.60888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.57467 241.95739 -1242.53205 293.04090 DYNA PROP> 20.31522 -997.58261 248.36965 2.99206 -356.41333 DYNA INTERN> 75.72938 106.25480 0.00000 43.23131 41.55320 DYNA EXTERN> -164.81914 -1199.65737 0.00000 -144.82425 0.00000 DYNA PRESS> 0.00000 237.60888 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 -1000.54367 234.82196 -1235.36563 284.39901 DYNA PROP> 20.50820 -998.13834 241.19895 2.40533 -26.52531 DYNA INTERN> 69.05275 115.17127 0.00000 44.79078 44.65743 DYNA EXTERN> -169.00292 -1194.69244 0.00000 -145.34250 0.00000 DYNA PRESS> 0.00000 17.68354 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 -1001.16982 259.60103 -1260.77086 314.40958 DYNA PROP> 19.53212 -998.25006 265.41382 2.91976 -228.29502 DYNA INTERN> 61.27334 106.54847 0.00000 35.39735 31.98779 DYNA EXTERN> -157.69243 -1188.63022 0.00000 -149.65515 0.00000 DYNA PRESS> 0.00000 152.19668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.24190 246.72175 -1245.96365 298.81115 AVER PROP> 20.51178 -997.05501 253.27850 2.18689 251.73031 AVER INTERN> 77.93998 113.29227 0.00000 39.59572 34.29955 AVER EXTERN> -175.45256 -1185.36363 0.00000 -150.27499 0.00000 AVER PRESS> 0.00000 -167.82021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1130.00000 2.43118 8.83416 8.86360 10.69928 FLUC PROP> 0.67353 2.41261 8.60905 0.40581 269.38884 FLUC INTERN> 6.59050 7.38310 0.00000 4.68776 4.34112 FLUC EXTERN> 6.66090 8.00891 0.00000 3.47271 0.00000 FLUC PRESS> 0.00000 179.59256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.70480073E-03 -5.70480073E-03 E AT STEP 0 : -994.19976 -994.19976 CORR. COEFFICIENT : -0.68259303 -0.68259303 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.16982 259.60103 -1260.77086 314.40958 DYNA PROP> 19.53212 -998.74407 265.41382 2.42575 -228.29502 DYNA INTERN> 61.27334 106.54847 0.00000 35.39735 31.98779 DYNA EXTERN> -157.69243 -1188.63022 0.00000 -149.65515 0.00000 DYNA PRESS> 0.00000 152.19668 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 -1000.19769 239.40279 -1239.60048 289.94696 DYNA PROP> 20.56145 -998.26136 246.14211 1.93633 505.87238 DYNA INTERN> 75.21775 114.43075 0.00000 41.43008 35.74367 DYNA EXTERN> -180.30271 -1174.92872 0.00000 -151.19130 0.00000 DYNA PRESS> 0.00000 -337.24825 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 -999.98795 224.96359 -1224.95154 272.45927 DYNA PROP> 20.56282 -998.31648 231.78064 1.67147 310.39561 DYNA INTERN> 78.96405 121.65500 0.00000 37.36127 31.81145 DYNA EXTERN> -176.13216 -1163.91313 0.00000 -154.69802 0.00000 DYNA PRESS> 0.00000 -206.93041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98795 224.96359 -1224.95154 272.45927 DYNA PROP> 20.56282 -998.09505 231.78064 1.89289 310.39561 DYNA INTERN> 78.96405 121.65500 0.00000 37.36127 31.81145 DYNA EXTERN> -176.13216 -1163.91313 0.00000 -154.69802 0.00000 DYNA PRESS> 0.00000 -206.93041 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 -1000.31444 242.04177 -1242.35621 293.14310 DYNA PROP> 20.23277 -998.40831 248.69655 1.90613 241.98586 DYNA INTERN> 79.99433 109.50638 0.00000 47.65508 34.80716 DYNA EXTERN> -173.84296 -1185.31396 0.00000 -155.16224 0.00000 DYNA PRESS> 0.00000 -161.32390 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 -1000.20552 244.93761 -1245.14313 296.65033 DYNA PROP> 20.91142 -998.34287 251.77321 1.86265 71.23568 DYNA INTERN> 82.17450 110.11557 0.00000 43.84569 34.74433 DYNA EXTERN> -179.81785 -1181.60212 0.00000 -154.60324 0.00000 DYNA PRESS> 0.00000 -47.49045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.20552 244.93761 -1245.14313 296.65033 DYNA PROP> 20.91142 -999.42580 251.77321 0.77972 71.23568 DYNA INTERN> 82.17450 110.11557 0.00000 43.84569 34.74433 DYNA EXTERN> -179.81785 -1181.60212 0.00000 -154.60324 0.00000 DYNA PRESS> 0.00000 -47.49045 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 -1000.67762 239.09056 -1239.76818 289.56881 DYNA PROP> 19.93425 -998.36164 245.54574 2.31598 35.56160 DYNA INTERN> 70.14823 113.76964 0.00000 41.90598 42.65912 DYNA EXTERN> -175.07267 -1177.07416 0.00000 -156.10433 0.00000 DYNA PRESS> 0.00000 -23.70773 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 -1000.92158 240.09547 -1241.01705 290.78589 DYNA PROP> 19.93547 -998.36932 246.33360 2.55226 176.43881 DYNA INTERN> 67.40311 118.65614 0.00000 43.39783 35.85914 DYNA EXTERN> -171.78265 -1180.57034 0.00000 -153.98029 0.00000 DYNA PRESS> 0.00000 -117.62587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92158 240.09547 -1241.01705 290.78589 DYNA PROP> 19.93547 -999.61958 246.33360 1.30199 176.43881 DYNA INTERN> 67.40311 118.65614 0.00000 43.39783 35.85914 DYNA EXTERN> -171.78265 -1180.57034 0.00000 -153.98029 0.00000 DYNA PRESS> 0.00000 -117.62587 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 -1000.43877 242.95037 -1243.38914 294.24353 DYNA PROP> 20.39450 -998.31062 249.68710 2.12815 235.30034 DYNA INTERN> 68.50766 125.24540 0.00000 31.37468 37.59021 DYNA EXTERN> -164.16184 -1190.05037 0.00000 -151.89488 0.00000 DYNA PRESS> 0.00000 -156.86690 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 -1000.30528 239.52150 -1239.82678 290.09074 DYNA PROP> 19.78164 -998.20450 246.09223 2.10078 -0.83227 DYNA INTERN> 71.54793 123.30029 0.00000 35.72065 33.51446 DYNA EXTERN> -170.91099 -1183.25801 0.00000 -149.74110 0.00000 DYNA PRESS> 0.00000 0.55485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.30528 239.52150 -1239.82678 290.09074 DYNA PROP> 19.78164 -998.57752 246.09223 1.72776 -0.83227 DYNA INTERN> 71.54793 123.30029 0.00000 35.72065 33.51446 DYNA EXTERN> -170.91099 -1183.25801 0.00000 -149.74110 0.00000 DYNA PRESS> 0.00000 0.55485 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 -1000.13305 234.85064 -1234.98369 284.43374 DYNA PROP> 20.84607 -998.26521 241.68074 1.86784 -10.35809 DYNA INTERN> 82.17922 117.03334 0.00000 50.85323 34.82336 DYNA EXTERN> -174.79121 -1191.05575 0.00000 -154.02587 0.00000 DYNA PRESS> 0.00000 6.90539 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 -1000.40401 233.24029 -1233.64430 282.48340 DYNA PROP> 20.53457 -998.22858 239.76197 2.17544 63.27436 DYNA INTERN> 71.87784 106.86188 0.00000 41.55424 41.60154 DYNA EXTERN> -170.81119 -1171.46325 0.00000 -153.26537 0.00000 DYNA PRESS> 0.00000 -42.18291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.46170 244.24021 -1244.70191 295.80569 AVER PROP> 20.26831 -998.28654 250.76790 2.17516 247.11579 AVER INTERN> 74.48914 113.79653 0.00000 40.13342 35.20546 AVER EXTERN> -174.72409 -1180.09975 0.00000 -153.50262 0.00000 AVER PRESS> 0.00000 -164.74386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1132.00000 0.38789 9.28928 9.53576 11.25049 FLUC PROP> 0.61033 0.07281 9.06679 0.41635 243.62852 FLUC INTERN> 5.83128 7.20942 0.00000 4.54911 4.22596 FLUC EXTERN> 7.16273 6.94532 0.00000 1.77254 0.00000 FLUC PRESS> 0.00000 162.41901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.92287175E-05 6.92287175E-05 E AT STEP 0 : -998.32119 -998.32119 CORR. COEFFICIENT : 0.27446228 0.27446228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.40401 233.24029 -1233.64430 282.48340 DYNA PROP> 20.53457 -998.48761 239.76197 1.91640 63.27436 DYNA INTERN> 71.87784 106.86188 0.00000 41.55424 41.60154 DYNA EXTERN> -170.81119 -1171.46325 0.00000 -153.26537 0.00000 DYNA PRESS> 0.00000 -42.18291 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 -1000.51436 244.16078 -1244.67513 295.70949 DYNA PROP> 20.65612 -998.39216 250.79142 2.12219 -248.96579 DYNA INTERN> 73.73309 108.77992 0.00000 44.47013 31.80074 DYNA EXTERN> -172.14306 -1173.23457 0.00000 -158.08139 0.00000 DYNA PRESS> 0.00000 165.97719 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 -1000.77680 247.36586 -1248.14266 299.59125 DYNA PROP> 19.96928 -998.25768 253.67216 2.51912 -146.05601 DYNA INTERN> 63.61454 117.52920 0.00000 41.66085 35.22279 DYNA EXTERN> -172.22218 -1176.29689 0.00000 -157.65099 0.00000 DYNA PRESS> 0.00000 97.37067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77680 247.36586 -1248.14266 299.59125 DYNA PROP> 19.96928 -997.83302 253.67216 2.94378 -146.05601 DYNA INTERN> 63.61454 117.52920 0.00000 41.66085 35.22279 DYNA EXTERN> -172.22218 -1176.29689 0.00000 -157.65099 0.00000 DYNA PRESS> 0.00000 97.37067 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 -1000.68635 248.90017 -1249.58652 301.44949 DYNA PROP> 20.43971 -998.12382 255.12707 2.56253 763.53197 DYNA INTERN> 76.12572 114.17385 0.00000 36.01142 33.83664 DYNA EXTERN> -169.63599 -1184.30879 0.00000 -155.78937 0.00000 DYNA PRESS> 0.00000 -509.02131 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 -1000.84945 238.80466 -1239.65410 289.22255 DYNA PROP> 20.04512 -998.23848 244.92385 2.61097 -57.20694 DYNA INTERN> 76.43919 104.45035 0.00000 45.36122 39.57519 DYNA EXTERN> -163.22283 -1185.96149 0.00000 -156.29572 0.00000 DYNA PRESS> 0.00000 38.13796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.84945 238.80466 -1239.65410 289.22255 DYNA PROP> 20.04512 -1001.32035 244.92385 -0.47090 -57.20694 DYNA INTERN> 76.43919 104.45035 0.00000 45.36122 39.57519 DYNA EXTERN> -163.22283 -1185.96149 0.00000 -156.29572 0.00000 DYNA PRESS> 0.00000 38.13796 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 -1000.63276 233.64118 -1234.27393 282.96892 DYNA PROP> 20.45664 -998.23791 240.19798 2.39485 -13.81127 DYNA INTERN> 69.49521 118.79387 0.00000 40.78844 42.01552 DYNA EXTERN> -167.46817 -1182.83531 0.00000 -155.06350 0.00000 DYNA PRESS> 0.00000 9.20751 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 -1001.08238 253.00828 -1254.09066 306.42493 DYNA PROP> 20.05207 -998.30394 259.24001 2.77843 461.35196 DYNA INTERN> 71.10336 106.35465 0.00000 41.78365 35.98556 DYNA EXTERN> -173.20709 -1178.46405 0.00000 -157.64673 0.00000 DYNA PRESS> 0.00000 -307.56797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.08238 253.00828 -1254.09066 306.42493 DYNA PROP> 20.05207 -1001.89490 259.24001 -0.81252 461.35196 DYNA INTERN> 71.10336 106.35465 0.00000 41.78365 35.98556 DYNA EXTERN> -173.20709 -1178.46405 0.00000 -157.64673 0.00000 DYNA PRESS> 0.00000 -307.56797 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 -999.81872 239.61237 -1239.43109 290.20079 DYNA PROP> 21.70065 -998.30782 247.00759 1.51091 353.68712 DYNA INTERN> 75.37332 120.39747 0.00000 37.87977 33.49243 DYNA EXTERN> -174.33379 -1173.93459 0.00000 -158.30570 0.00000 DYNA PRESS> 0.00000 -235.79141 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 -1000.56129 244.21969 -1244.78098 295.78084 DYNA PROP> 20.10476 -998.20050 250.83293 2.36079 453.58449 DYNA INTERN> 71.37993 116.20668 0.00000 54.83802 28.78759 DYNA EXTERN> -184.38895 -1177.36800 0.00000 -154.23625 0.00000 DYNA PRESS> 0.00000 -302.38966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.56129 244.21969 -1244.78098 295.78084 DYNA PROP> 20.10476 -998.91481 250.83293 1.64647 453.58449 DYNA INTERN> 71.37993 116.20668 0.00000 54.83802 28.78759 DYNA EXTERN> -184.38895 -1177.36800 0.00000 -154.23625 0.00000 DYNA PRESS> 0.00000 -302.38966 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 -1000.34591 231.36994 -1231.71585 280.21817 DYNA PROP> 21.00820 -998.06619 238.15351 2.27972 -141.23031 DYNA INTERN> 84.34605 110.95312 0.00000 52.96605 26.49319 DYNA EXTERN> -178.27378 -1178.85949 0.00000 -149.34098 0.00000 DYNA PRESS> 0.00000 94.15354 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 -999.98883 250.59757 -1250.58640 303.50526 DYNA PROP> 21.11132 -998.02336 257.62363 1.96547 57.78449 DYNA INTERN> 84.94333 102.84626 0.00000 42.36339 32.73586 DYNA EXTERN> -171.60325 -1195.17438 0.00000 -146.69762 0.00000 DYNA PRESS> 0.00000 -38.52299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.45610 244.27055 -1244.72665 295.84244 AVER PROP> 20.56173 -998.23674 250.92920 2.21936 251.28750 AVER INTERN> 75.00456 111.96726 0.00000 42.80842 34.81957 AVER EXTERN> -175.35783 -1178.26751 0.00000 -155.70112 0.00000 AVER PRESS> 0.00000 -167.52500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1134.00000 0.36274 8.44455 8.65605 10.22742 FLUC PROP> 0.58996 0.09505 8.26371 0.38618 255.32029 FLUC INTERN> 5.83495 6.93189 0.00000 5.23672 4.31786 FLUC EXTERN> 6.27903 8.89066 0.00000 3.31723 0.00000 FLUC PRESS> 0.00000 170.21353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55557230E-04 1.55557230E-04 E AT STEP 0 : -998.31459 -998.31459 CORR. COEFFICIENT : 0.47246361 0.47246361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98883 250.59757 -1250.58640 303.50526 DYNA PROP> 21.11132 -997.55461 257.62363 2.43423 57.78449 DYNA INTERN> 84.94333 102.84626 0.00000 42.36339 32.73586 DYNA EXTERN> -171.60325 -1195.17438 0.00000 -146.69762 0.00000 DYNA PRESS> 0.00000 -38.52299 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 -1000.57749 250.79068 -1251.36817 303.73914 DYNA PROP> 20.77172 -998.08648 257.30180 2.49101 -3.62052 DYNA INTERN> 79.65010 100.57165 0.00000 40.68775 33.42347 DYNA EXTERN> -177.66630 -1177.61868 0.00000 -150.41615 0.00000 DYNA PRESS> 0.00000 2.41368 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 -1000.30074 242.80425 -1243.10499 294.06656 DYNA PROP> 20.92354 -998.26948 249.69345 2.03126 -448.54962 DYNA INTERN> 71.75832 104.83591 0.00000 44.66220 35.73774 DYNA EXTERN> -151.15433 -1196.24006 0.00000 -152.70476 0.00000 DYNA PRESS> 0.00000 299.03308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.30074 242.80425 -1243.10499 294.06656 DYNA PROP> 20.92354 -997.02972 249.69345 3.27102 -448.54962 DYNA INTERN> 71.75832 104.83591 0.00000 44.66220 35.73774 DYNA EXTERN> -151.15433 -1196.24006 0.00000 -152.70476 0.00000 DYNA PRESS> 0.00000 299.03308 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 -1000.67978 245.83741 -1246.51719 297.74010 DYNA PROP> 20.97658 -998.26591 252.42928 2.41387 374.61401 DYNA INTERN> 77.24933 110.37979 0.00000 44.39355 35.71684 DYNA EXTERN> -183.35048 -1176.76513 0.00000 -154.14108 0.00000 DYNA PRESS> 0.00000 -249.74267 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 -1000.29553 241.73437 -1242.02989 292.77080 DYNA PROP> 21.63569 -998.22891 248.75201 2.06662 378.26540 DYNA INTERN> 81.59372 105.70778 0.00000 40.44282 46.44041 DYNA EXTERN> -184.18449 -1180.90629 0.00000 -151.12384 0.00000 DYNA PRESS> 0.00000 -252.17694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567400 1134.80000 -1000.29553 241.73437 -1242.02989 292.77080 DYNA PROP> 21.63569 -997.86190 248.75201 2.43362 378.26540 DYNA INTERN> 81.59372 105.70778 0.00000 40.44282 46.44041 DYNA EXTERN> -184.18449 -1180.90629 0.00000 -151.12384 0.00000 DYNA PRESS> 0.00000 -252.17694 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 -1000.84287 246.77707 -1247.61994 298.87814 DYNA PROP> 21.27548 -998.21336 253.43347 2.62952 202.70384 DYNA INTERN> 79.89021 109.11647 0.00000 34.00431 40.15271 DYNA EXTERN> -172.38690 -1190.72142 0.00000 -147.67532 0.00000 DYNA PRESS> 0.00000 -135.13589 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 -1001.17138 240.16055 -1241.33193 290.86471 DYNA PROP> 20.43865 -998.18022 246.44139 2.99116 16.31392 DYNA INTERN> 74.78744 110.45746 0.00000 44.61719 38.24611 DYNA EXTERN> -179.50413 -1179.64225 0.00000 -150.29375 0.00000 DYNA PRESS> 0.00000 -10.87595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.17138 240.16055 -1241.33193 290.86471 DYNA PROP> 20.43865 -997.29187 246.44139 3.87950 16.31392 DYNA INTERN> 74.78744 110.45746 0.00000 44.61719 38.24611 DYNA EXTERN> -179.50413 -1179.64225 0.00000 -150.29375 0.00000 DYNA PRESS> 0.00000 -10.87595 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 -1000.59735 247.28613 -1247.88348 299.49468 DYNA PROP> 21.15461 -998.24453 254.17098 2.35282 326.22540 DYNA INTERN> 83.83658 104.12399 0.00000 41.06511 35.71834 DYNA EXTERN> -172.49532 -1190.36331 0.00000 -149.76885 0.00000 DYNA PRESS> 0.00000 -217.48360 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 -1001.20935 250.45799 -1251.66734 303.33620 DYNA PROP> 20.37472 -998.19326 256.97584 3.01609 308.73998 DYNA INTERN> 76.09008 105.22715 0.00000 40.88868 33.34102 DYNA EXTERN> -169.92006 -1186.21675 0.00000 -151.07746 0.00000 DYNA PRESS> 0.00000 -205.82666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.20935 250.45799 -1251.66734 303.33620 DYNA PROP> 20.37472 -998.54159 256.97584 2.66777 308.73998 DYNA INTERN> 76.09008 105.22715 0.00000 40.88868 33.34102 DYNA EXTERN> -169.92006 -1186.21675 0.00000 -151.07746 0.00000 DYNA PRESS> 0.00000 -205.82666 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 -1000.23305 234.84442 -1235.07747 284.42620 DYNA PROP> 21.73527 -998.28086 242.20702 1.95219 364.72502 DYNA INTERN> 83.64859 117.64561 0.00000 38.61830 32.67266 DYNA EXTERN> -172.81495 -1184.62529 0.00000 -150.22239 0.00000 DYNA PRESS> 0.00000 -243.15002 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 -1001.53066 254.44818 -1255.97884 308.16883 DYNA PROP> 19.03283 -998.09493 260.46613 3.43572 -135.20010 DYNA INTERN> 68.69867 112.89620 0.00000 32.63138 28.88426 DYNA EXTERN> -170.55517 -1178.69363 0.00000 -149.84054 0.00000 DYNA PRESS> 0.00000 90.13340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.50695 244.92027 -1245.42722 296.62933 AVER PROP> 20.98171 -998.21312 251.79852 2.29383 253.32554 AVER INTERN> 78.80526 112.17877 0.00000 39.12551 36.32931 AVER EXTERN> -173.35363 -1187.68822 0.00000 -150.82422 0.00000 AVER PRESS> 0.00000 -168.88369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1136.00000 0.40393 8.51284 8.75723 10.31012 FLUC PROP> 0.68565 0.08346 8.26805 0.43180 256.77262 FLUC INTERN> 6.14234 7.41567 0.00000 4.59053 4.50653 FLUC EXTERN> 7.26137 7.53788 0.00000 2.14238 0.00000 FLUC PRESS> 0.00000 171.18175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05012144E-04 -1.05012144E-04 E AT STEP 0 : -998.16056 -998.16056 CORR. COEFFICIENT : -0.36323566 -0.36323566 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.53066 254.44818 -1255.97884 308.16883 DYNA PROP> 19.03283 -998.75559 260.46613 2.77507 -135.20010 DYNA INTERN> 68.69867 112.89620 0.00000 32.63138 28.88426 DYNA EXTERN> -170.55517 -1178.69363 0.00000 -149.84054 0.00000 DYNA PRESS> 0.00000 90.13340 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 -999.83848 232.93269 -1232.77117 282.11086 DYNA PROP> 22.06021 -998.25912 240.56407 1.57935 548.05057 DYNA INTERN> 85.16125 105.40446 0.00000 43.95243 39.52396 DYNA EXTERN> -175.25970 -1179.74979 0.00000 -151.80379 0.00000 DYNA PRESS> 0.00000 -365.36704 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 -1000.72645 246.41182 -1247.13827 298.43578 DYNA PROP> 20.49954 -998.22813 253.05926 2.49832 334.59028 DYNA INTERN> 77.12750 116.82714 0.00000 34.35665 40.44258 DYNA EXTERN> -177.58415 -1186.22706 0.00000 -152.08093 0.00000 DYNA PRESS> 0.00000 -223.06019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.72645 246.41182 -1247.13827 298.43578 DYNA PROP> 20.49954 -999.57754 253.05926 1.14892 334.59028 DYNA INTERN> 77.12750 116.82714 0.00000 34.35665 40.44258 DYNA EXTERN> -177.58415 -1186.22706 0.00000 -152.08093 0.00000 DYNA PRESS> 0.00000 -223.06019 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 -1000.17432 239.38182 -1239.55614 289.92157 DYNA PROP> 21.72884 -998.17417 246.56930 2.00015 304.67029 DYNA INTERN> 82.80397 111.65988 0.00000 40.77640 36.87478 DYNA EXTERN> -182.42798 -1176.30249 0.00000 -152.94071 0.00000 DYNA PRESS> 0.00000 -203.11353 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 -1000.99950 251.69190 -1252.69140 304.83063 DYNA PROP> 20.46608 -998.19601 258.16528 2.80349 670.78421 DYNA INTERN> 80.15105 94.55227 0.00000 39.43312 37.05286 DYNA EXTERN> -165.45871 -1184.95610 0.00000 -153.46589 0.00000 DYNA PRESS> 0.00000 -447.18947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99950 251.69190 -1252.69140 304.83063 DYNA PROP> 20.46608 -1000.31937 258.16528 0.68013 670.78421 DYNA INTERN> 80.15105 94.55227 0.00000 39.43312 37.05286 DYNA EXTERN> -165.45871 -1184.95610 0.00000 -153.46589 0.00000 DYNA PRESS> 0.00000 -447.18947 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 -1000.77826 244.22198 -1245.00024 295.78361 DYNA PROP> 20.44225 -998.19643 251.02037 2.58184 306.97877 DYNA INTERN> 79.18875 117.13556 0.00000 34.54427 32.27138 DYNA EXTERN> -163.37942 -1194.75950 0.00000 -150.00128 0.00000 DYNA PRESS> 0.00000 -204.65252 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 -1000.48611 241.01182 -1241.49793 291.89571 DYNA PROP> 21.06741 -998.23419 248.20207 2.25192 39.17688 DYNA INTERN> 76.96927 116.69335 0.00000 44.86137 38.79428 DYNA EXTERN> -172.52116 -1197.15228 0.00000 -149.14276 0.00000 DYNA PRESS> 0.00000 -26.11792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.48611 241.01182 -1241.49793 291.89571 DYNA PROP> 21.06741 -1001.03517 248.20207 -0.54907 39.17688 DYNA INTERN> 76.96927 116.69335 0.00000 44.86137 38.79428 DYNA EXTERN> -172.52116 -1197.15228 0.00000 -149.14276 0.00000 DYNA PRESS> 0.00000 -26.11792 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 -1000.31929 232.15113 -1232.47041 281.16428 DYNA PROP> 21.42982 -998.27765 239.47955 2.04164 159.33227 DYNA INTERN> 77.61692 123.50450 0.00000 36.20244 39.54479 DYNA EXTERN> -178.55167 -1181.06066 0.00000 -149.72674 0.00000 DYNA PRESS> 0.00000 -106.22152 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 -1000.10258 227.69453 -1227.79711 275.76679 DYNA PROP> 21.67655 -998.31523 235.31981 1.78735 430.48722 DYNA INTERN> 84.03519 113.73046 0.00000 47.16193 43.15825 DYNA EXTERN> -167.01332 -1197.67083 0.00000 -151.19881 0.00000 DYNA PRESS> 0.00000 -286.99148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.10258 227.69453 -1227.79711 275.76679 DYNA PROP> 21.67655 -999.51118 235.31981 0.59140 430.48722 DYNA INTERN> 84.03519 113.73046 0.00000 47.16193 43.15825 DYNA EXTERN> -167.01332 -1197.67083 0.00000 -151.19881 0.00000 DYNA PRESS> 0.00000 -286.99148 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 -1000.22563 250.17352 -1250.39915 302.99168 DYNA PROP> 21.70817 -998.12660 257.48697 2.09903 576.34624 DYNA INTERN> 85.38650 114.18213 0.00000 35.01696 32.72280 DYNA EXTERN> -173.48179 -1190.67107 0.00000 -153.55467 0.00000 DYNA PRESS> 0.00000 -384.23083 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 -1000.89464 249.17110 -1250.06574 301.77762 DYNA PROP> 20.39175 -998.10053 255.56632 2.79411 347.65650 DYNA INTERN> 73.39689 104.55034 0.00000 41.52646 36.89990 DYNA EXTERN> -166.80463 -1183.66058 0.00000 -155.97413 0.00000 DYNA PRESS> 0.00000 -231.77100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.52899 243.42826 -1243.95725 294.82231 AVER PROP> 21.04977 -998.20099 250.41447 2.32800 252.95734 AVER INTERN> 79.73742 112.05272 0.00000 38.20655 35.45947 AVER EXTERN> -172.72217 -1185.17295 0.00000 -151.51829 0.00000 AVER PRESS> 0.00000 -168.63823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1138.00000 0.37981 8.55217 8.80952 10.35775 FLUC PROP> 0.61030 0.05722 8.31446 0.40867 270.90438 FLUC INTERN> 6.07494 7.14595 0.00000 4.34687 4.47661 FLUC EXTERN> 6.42181 7.26269 0.00000 2.02938 0.00000 FLUC PRESS> 0.00000 180.60292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.98256191E-05 3.98256191E-05 E AT STEP 0 : -998.22092 -998.22092 CORR. COEFFICIENT : 0.20092191 0.20092191 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.89464 249.17110 -1250.06574 301.77762 DYNA PROP> 20.39175 -999.18786 255.56632 1.70679 347.65650 DYNA INTERN> 73.39689 104.55034 0.00000 41.52646 36.89990 DYNA EXTERN> -166.80463 -1183.66058 0.00000 -155.97413 0.00000 DYNA PRESS> 0.00000 -231.77100 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 -1000.06100 227.61487 -1227.67587 275.67031 DYNA PROP> 21.32271 -998.14466 234.87109 1.91633 585.94895 DYNA INTERN> 81.26770 119.14750 0.00000 36.52578 46.94827 DYNA EXTERN> -171.73834 -1185.17215 0.00000 -154.65463 0.00000 DYNA PRESS> 0.00000 -390.63263 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 -1000.74232 248.71343 -1249.45575 301.22332 DYNA PROP> 20.84182 -998.13067 255.54916 2.61165 251.90712 DYNA INTERN> 80.08829 110.08705 0.00000 33.18782 26.91575 DYNA EXTERN> -160.35147 -1185.40528 0.00000 -153.97791 0.00000 DYNA PRESS> 0.00000 -167.93808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74232 248.71343 -1249.45575 301.22332 DYNA PROP> 20.84182 -997.66616 255.54916 3.07616 251.90712 DYNA INTERN> 80.08829 110.08705 0.00000 33.18782 26.91575 DYNA EXTERN> -160.35147 -1185.40528 0.00000 -153.97791 0.00000 DYNA PRESS> 0.00000 -167.93808 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 -1000.92900 242.97674 -1243.90574 294.27547 DYNA PROP> 20.83588 -998.17697 249.57789 2.75203 146.85706 DYNA INTERN> 81.95040 102.67463 0.00000 38.69113 37.21646 DYNA EXTERN> -171.58708 -1177.69642 0.00000 -155.15488 0.00000 DYNA PRESS> 0.00000 -97.90471 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 -1000.80308 230.58759 -1231.39066 279.27064 DYNA PROP> 20.74948 -998.24618 237.28489 2.55689 -130.87177 DYNA INTERN> 85.80256 112.67405 0.00000 41.78892 34.92529 DYNA EXTERN> -163.97752 -1187.91221 0.00000 -154.69176 0.00000 DYNA PRESS> 0.00000 87.24784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569400 1138.80000 -1000.80308 230.58759 -1231.39066 279.27064 DYNA PROP> 20.74948 -1002.00862 237.28489 -1.20554 -130.87177 DYNA INTERN> 85.80256 112.67405 0.00000 41.78892 34.92529 DYNA EXTERN> -163.97752 -1187.91221 0.00000 -154.69176 0.00000 DYNA PRESS> 0.00000 87.24784 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 -1000.28871 238.91910 -1239.20782 289.36116 DYNA PROP> 21.71009 -998.25092 246.02551 2.03780 187.74616 DYNA INTERN> 83.17954 111.82794 0.00000 38.55343 33.27875 DYNA EXTERN> -177.86314 -1173.26868 0.00000 -154.91566 0.00000 DYNA PRESS> 0.00000 -125.16411 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 -1000.68535 241.50394 -1242.18929 292.49172 DYNA PROP> 20.94493 -998.14345 248.33149 2.54190 73.23467 DYNA INTERN> 76.64413 110.36266 0.00000 45.83702 29.61361 DYNA EXTERN> -171.75709 -1178.61979 0.00000 -154.26983 0.00000 DYNA PRESS> 0.00000 -48.82311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68535 241.50394 -1242.18929 292.49172 DYNA PROP> 20.94493 -999.80835 248.33149 0.87700 73.23467 DYNA INTERN> 76.64413 110.36266 0.00000 45.83702 29.61361 DYNA EXTERN> -171.75709 -1178.61979 0.00000 -154.26983 0.00000 DYNA PRESS> 0.00000 -48.82311 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 -1000.23242 239.43004 -1239.66246 289.97997 DYNA PROP> 21.65927 -998.10286 246.83388 2.12956 661.30777 DYNA INTERN> 83.11372 108.87753 0.00000 40.45117 39.36060 DYNA EXTERN> -184.31686 -1174.37246 0.00000 -152.77615 0.00000 DYNA PRESS> 0.00000 -440.87185 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 -1000.57812 230.57156 -1231.14967 279.25123 DYNA PROP> 21.02942 -998.03465 237.54005 2.54346 346.96513 DYNA INTERN> 79.98475 112.82907 0.00000 44.14929 35.93351 DYNA EXTERN> -172.40849 -1179.29179 0.00000 -152.34601 0.00000 DYNA PRESS> 0.00000 -231.31009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.57812 230.57156 -1231.14967 279.25123 DYNA PROP> 21.02942 -997.22524 237.54005 3.35288 346.96513 DYNA INTERN> 79.98475 112.82907 0.00000 44.14929 35.93351 DYNA EXTERN> -172.40849 -1179.29179 0.00000 -152.34601 0.00000 DYNA PRESS> 0.00000 -231.31009 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 -1001.04878 248.02456 -1249.07334 300.38902 DYNA PROP> 20.04218 -998.03273 254.43653 3.01605 401.28027 DYNA INTERN> 71.77507 110.75847 0.00000 36.55596 33.00422 DYNA EXTERN> -176.98031 -1170.33887 0.00000 -153.84789 0.00000 DYNA PRESS> 0.00000 -267.52018 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 -1000.14143 251.36347 -1251.50490 304.43286 DYNA PROP> 21.84874 -998.10395 258.73142 2.03749 515.07231 DYNA INTERN> 86.87198 104.04145 0.00000 36.39126 34.56357 DYNA EXTERN> -170.09068 -1191.81605 0.00000 -151.46644 0.00000 DYNA PRESS> 0.00000 -343.38154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.48224 241.83362 -1242.31585 292.89101 AVER PROP> 21.16589 -998.14453 248.84790 2.33771 252.48824 AVER INTERN> 79.87713 111.51114 0.00000 39.40205 34.27422 AVER EXTERN> -172.91945 -1180.41468 0.00000 -154.04627 0.00000 AVER PRESS> 0.00000 -168.32550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1140.00000 0.42495 8.84396 9.10489 10.71115 FLUC PROP> 0.68726 0.07827 8.60433 0.46239 234.69254 FLUC INTERN> 5.81962 6.48530 0.00000 4.58199 4.09739 FLUC EXTERN> 6.73375 6.14599 0.00000 1.39587 0.00000 FLUC PRESS> 0.00000 156.46169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.11659261E-04 1.11659261E-04 E AT STEP 0 : -998.20041 -998.20041 CORR. COEFFICIENT : 0.41181792 0.41181792 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.14143 251.36347 -1251.50490 304.43286 DYNA PROP> 21.84874 -997.53279 258.73142 2.60864 515.07231 DYNA INTERN> 86.87198 104.04145 0.00000 36.39126 34.56357 DYNA EXTERN> -170.09068 -1191.81605 0.00000 -151.46644 0.00000 DYNA PRESS> 0.00000 -343.38154 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 -1000.34447 246.44990 -1246.79437 298.48190 DYNA PROP> 20.79534 -998.18296 253.46248 2.16151 30.07714 DYNA INTERN> 72.40055 119.61673 0.00000 40.85433 37.16842 DYNA EXTERN> -181.42694 -1180.49010 0.00000 -154.91735 0.00000 DYNA PRESS> 0.00000 -20.05143 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 -1000.44626 230.42777 -1230.87403 279.07709 DYNA PROP> 21.08235 -998.15360 237.29741 2.29266 -138.37130 DYNA INTERN> 79.24350 123.69345 0.00000 38.66587 40.65386 DYNA EXTERN> -182.50601 -1172.44752 0.00000 -158.17719 0.00000 DYNA PRESS> 0.00000 92.24753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570200 1140.40000 -1000.44626 230.42777 -1230.87403 279.07709 DYNA PROP> 21.08235 -996.52016 237.29741 3.92610 -138.37130 DYNA INTERN> 79.24350 123.69345 0.00000 38.66587 40.65386 DYNA EXTERN> -182.50601 -1172.44752 0.00000 -158.17719 0.00000 DYNA PRESS> 0.00000 92.24753 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 -1000.24411 235.87463 -1236.11874 285.67392 DYNA PROP> 21.08911 -998.20170 242.94595 2.04241 720.97224 DYNA INTERN> 86.59472 101.68917 0.00000 40.22838 31.25214 DYNA EXTERN> -166.28852 -1172.69755 0.00000 -156.89708 0.00000 DYNA PRESS> 0.00000 -480.64816 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 -1000.05895 242.63910 -1242.69805 293.86654 DYNA PROP> 21.14237 -998.17978 249.86894 1.87917 588.15465 DYNA INTERN> 76.90001 115.23241 0.00000 31.08806 29.69819 DYNA EXTERN> -171.42506 -1166.17219 0.00000 -158.01948 0.00000 DYNA PRESS> 0.00000 -392.10310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.05895 242.63910 -1242.69805 293.86654 DYNA PROP> 21.14237 -996.54808 249.86894 3.51087 588.15465 DYNA INTERN> 76.90001 115.23241 0.00000 31.08806 29.69819 DYNA EXTERN> -171.42506 -1166.17219 0.00000 -158.01948 0.00000 DYNA PRESS> 0.00000 -392.10310 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 -1000.48015 247.67919 -1248.15934 299.97073 DYNA PROP> 20.68668 -998.13125 254.43672 2.34890 710.14421 DYNA INTERN> 80.32859 107.31963 0.00000 36.19497 41.51038 DYNA EXTERN> -174.02131 -1181.97383 0.00000 -157.51778 0.00000 DYNA PRESS> 0.00000 -473.42947 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 -1000.68044 260.86131 -1261.54174 315.93593 DYNA PROP> 20.45434 -998.01560 267.34688 2.66484 349.55246 DYNA INTERN> 72.93040 107.91026 0.00000 41.38840 35.73160 DYNA EXTERN> -185.20809 -1181.40478 0.00000 -152.88953 0.00000 DYNA PRESS> 0.00000 -233.03497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68044 260.86131 -1261.54174 315.93593 DYNA PROP> 20.45434 -998.22543 267.34688 2.45501 349.55246 DYNA INTERN> 72.93040 107.91026 0.00000 41.38840 35.73160 DYNA EXTERN> -185.20809 -1181.40478 0.00000 -152.88953 0.00000 DYNA PRESS> 0.00000 -233.03497 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 -1000.22013 246.42404 -1246.64417 298.45058 DYNA PROP> 21.03140 -998.15463 253.52372 2.06550 401.88236 DYNA INTERN> 75.03875 120.67061 0.00000 42.22326 35.60156 DYNA EXTERN> -175.40459 -1190.67818 0.00000 -154.09557 0.00000 DYNA PRESS> 0.00000 -267.92157 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 -1000.44421 242.20514 -1242.64935 293.34096 DYNA PROP> 21.10789 -998.05139 249.01018 2.39282 -157.44655 DYNA INTERN> 77.72594 108.18434 0.00000 38.22178 36.26749 DYNA EXTERN> -180.82915 -1171.97373 0.00000 -150.24602 0.00000 DYNA PRESS> 0.00000 104.96437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.44421 242.20514 -1242.64935 293.34096 DYNA PROP> 21.10789 -996.42578 249.01018 4.01843 -157.44655 DYNA INTERN> 77.72594 108.18434 0.00000 38.22178 36.26749 DYNA EXTERN> -180.82915 -1171.97373 0.00000 -150.24602 0.00000 DYNA PRESS> 0.00000 104.96437 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 -1000.28958 232.29598 -1232.58556 281.33973 DYNA PROP> 20.98379 -998.06034 239.11207 2.22924 437.69964 DYNA INTERN> 84.22617 119.13751 0.00000 40.62255 30.70147 DYNA EXTERN> -169.58003 -1188.62886 0.00000 -149.06436 0.00000 DYNA PRESS> 0.00000 -291.79976 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 -1000.67608 250.39646 -1251.07254 303.26169 DYNA PROP> 20.32390 -998.08085 256.80029 2.59524 387.04396 DYNA INTERN> 73.43706 104.34800 0.00000 46.29563 30.35468 DYNA EXTERN> -160.45109 -1192.42172 0.00000 -152.63511 0.00000 DYNA PRESS> 0.00000 -258.02930 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 1142.00000 -1000.39546 243.03520 -1243.43066 294.34627 AVER PROP> 20.80027 -998.11678 249.86970 2.27869 255.21082 AVER INTERN> 76.69886 113.64688 0.00000 38.57711 34.50046 AVER EXTERN> -172.20563 -1180.86376 0.00000 -153.78459 0.00000 AVER PRESS> 0.00000 -170.14055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1142.00000 0.34888 8.41576 8.62918 10.19255 FLUC PROP> 0.59244 0.06736 8.23387 0.37651 252.72412 FLUC INTERN> 5.50151 7.29780 0.00000 3.77395 4.27499 FLUC EXTERN> 6.17075 8.06651 0.00000 3.03778 0.00000 FLUC PRESS> 0.00000 168.48275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.82757269E-05 9.82757269E-05 E AT STEP 0 : -998.16596 -998.16596 CORR. COEFFICIENT : 0.42114983 0.42114983 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.67608 250.39646 -1251.07254 303.26169 DYNA PROP> 20.32390 -998.32843 256.80029 2.34765 387.04396 DYNA INTERN> 73.43706 104.34800 0.00000 46.29563 30.35468 DYNA EXTERN> -160.45109 -1192.42172 0.00000 -152.63511 0.00000 DYNA PRESS> 0.00000 -258.02930 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 -1000.55887 246.16442 -1246.72329 298.13615 DYNA PROP> 20.70611 -998.11412 252.84569 2.44476 516.98491 DYNA INTERN> 80.53159 107.88390 0.00000 44.79713 37.55171 DYNA EXTERN> -174.33274 -1189.73117 0.00000 -153.42371 0.00000 DYNA PRESS> 0.00000 -344.65661 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 -1000.31758 243.41352 -1243.73110 294.80446 DYNA PROP> 20.26998 -998.06694 250.12392 2.25065 -73.39887 DYNA INTERN> 73.62527 120.68066 0.00000 41.91413 28.66926 DYNA EXTERN> -171.40189 -1185.02177 0.00000 -152.19677 0.00000 DYNA PRESS> 0.00000 48.93258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.31758 243.41352 -1243.73110 294.80446 DYNA PROP> 20.26998 -999.32993 250.12392 0.98765 -73.39887 DYNA INTERN> 73.62527 120.68066 0.00000 41.91413 28.66926 DYNA EXTERN> -171.40189 -1185.02177 0.00000 -152.19677 0.00000 DYNA PRESS> 0.00000 48.93258 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 -1000.21894 252.08948 -1252.30842 305.31214 DYNA PROP> 20.05211 -998.05575 258.76861 2.16319 268.57364 DYNA INTERN> 68.93070 113.47977 0.00000 45.49489 31.33622 DYNA EXTERN> -173.58923 -1183.88314 0.00000 -154.07763 0.00000 DYNA PRESS> 0.00000 -179.04910 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 -999.50174 230.53288 -1230.03461 279.20438 DYNA PROP> 21.24432 -998.08584 238.08875 1.41590 614.95509 DYNA INTERN> 82.17823 118.08808 0.00000 39.62320 32.27025 DYNA EXTERN> -162.85630 -1184.95307 0.00000 -154.38500 0.00000 DYNA PRESS> 0.00000 -409.97006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.50174 230.53288 -1230.03461 279.20438 DYNA PROP> 21.24432 -996.66260 238.08875 2.83914 614.95509 DYNA INTERN> 82.17823 118.08808 0.00000 39.62320 32.27025 DYNA EXTERN> -162.85630 -1184.95307 0.00000 -154.38500 0.00000 DYNA PRESS> 0.00000 -409.97006 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 -1000.19567 239.48314 -1239.67881 290.04428 DYNA PROP> 20.73327 -998.06330 246.29211 2.13237 659.54060 DYNA INTERN> 82.92063 110.43828 0.00000 44.67322 38.99550 DYNA EXTERN> -189.31350 -1178.08740 0.00000 -149.30554 0.00000 DYNA PRESS> 0.00000 -439.69373 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 -999.71480 222.38059 -1222.09539 269.33093 DYNA PROP> 21.37188 -998.12763 229.75271 1.58717 212.32948 DYNA INTERN> 80.31453 105.92389 0.00000 48.21145 37.17942 DYNA EXTERN> -169.92515 -1175.58607 0.00000 -148.21345 0.00000 DYNA PRESS> 0.00000 -141.55298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.71480 222.38059 -1222.09539 269.33093 DYNA PROP> 21.37188 -998.20979 229.75271 1.50502 212.32948 DYNA INTERN> 80.31453 105.92389 0.00000 48.21145 37.17942 DYNA EXTERN> -169.92515 -1175.58607 0.00000 -148.21345 0.00000 DYNA PRESS> 0.00000 -141.55298 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 -1000.82458 241.11280 -1241.93738 292.01800 DYNA PROP> 19.88103 -998.04574 247.32074 2.77884 -68.41491 DYNA INTERN> 70.30357 114.07990 0.00000 41.64786 36.32300 DYNA EXTERN> -166.71130 -1190.59268 0.00000 -146.98773 0.00000 DYNA PRESS> 0.00000 45.60994 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 -1000.09817 251.44006 -1251.53823 304.52562 DYNA PROP> 21.00058 -998.13788 258.38365 1.96029 234.73895 DYNA INTERN> 76.94429 115.58757 0.00000 37.24719 34.79401 DYNA EXTERN> -173.61381 -1192.82595 0.00000 -149.67153 0.00000 DYNA PRESS> 0.00000 -156.49263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.09817 251.44006 -1251.53823 304.52562 DYNA PROP> 21.00058 -999.53468 258.38365 0.56350 234.73895 DYNA INTERN> 76.94429 115.58757 0.00000 37.24719 34.79401 DYNA EXTERN> -173.61381 -1192.82595 0.00000 -149.67153 0.00000 DYNA PRESS> 0.00000 -156.49263 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 -1000.56437 247.56881 -1248.13317 299.83704 DYNA PROP> 21.29101 -998.01083 254.26796 2.55354 343.68469 DYNA INTERN> 87.77047 95.72312 0.00000 44.49197 30.96317 DYNA EXTERN> -164.58309 -1194.25664 0.00000 -148.24218 0.00000 DYNA PRESS> 0.00000 -229.12313 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 -999.85914 243.09178 -1242.95092 294.41480 DYNA PROP> 21.42536 -998.07256 250.31743 1.78657 574.10875 DYNA INTERN> 80.50424 111.14224 0.00000 40.48932 34.16586 DYNA EXTERN> -171.63439 -1190.20348 0.00000 -147.41468 0.00000 DYNA PRESS> 0.00000 -382.73917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.30538 243.50084 -1243.80622 294.91022 AVER PROP> 20.67623 -998.05429 250.25663 2.25109 240.78593 AVER INTERN> 76.22787 112.19048 0.00000 42.40098 33.46951 AVER EXTERN> -172.70314 -1184.87976 0.00000 -150.51217 0.00000 AVER PRESS> 0.00000 -160.52395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1144.00000 0.32446 8.61437 8.80948 10.43309 FLUC PROP> 0.55105 0.05331 8.42220 0.35095 234.01761 FLUC INTERN> 5.58220 7.31980 0.00000 3.83364 4.49805 FLUC EXTERN> 6.26962 6.66383 0.00000 2.62691 0.00000 FLUC PRESS> 0.00000 156.01174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.14591484E-05 5.14591484E-05 E AT STEP 0 : -998.08005 -998.08005 CORR. COEFFICIENT : 0.27867281 0.27867281 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.85914 243.09178 -1242.95092 294.41480 DYNA PROP> 21.42536 -998.11637 250.31743 1.74277 574.10875 DYNA INTERN> 80.50424 111.14224 0.00000 40.48932 34.16586 DYNA EXTERN> -171.63439 -1190.20348 0.00000 -147.41468 0.00000 DYNA PRESS> 0.00000 -382.73917 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 -1000.59388 254.63180 -1255.22568 308.39122 DYNA PROP> 21.01299 -998.07108 261.33270 2.52280 132.88358 DYNA INTERN> 72.87975 106.43199 0.00000 34.60130 34.41163 DYNA EXTERN> -165.26408 -1190.45385 0.00000 -147.83243 0.00000 DYNA PRESS> 0.00000 -88.58906 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 -1000.50274 237.05075 -1237.55350 287.09835 DYNA PROP> 20.42693 -998.13301 244.01290 2.36973 723.62186 DYNA INTERN> 74.30392 115.84557 0.00000 46.47661 38.36823 DYNA EXTERN> -186.18861 -1168.53861 0.00000 -157.82060 0.00000 DYNA PRESS> 0.00000 -482.41457 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> 572200 1144.40000 -1000.50274 237.05075 -1237.55350 287.09835 DYNA PROP> 20.42693 -996.90764 244.01290 3.59511 723.62186 DYNA INTERN> 74.30392 115.84557 0.00000 46.47661 38.36823 DYNA EXTERN> -186.18861 -1168.53861 0.00000 -157.82060 0.00000 DYNA PRESS> 0.00000 -482.41457 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 -1000.53747 244.66560 -1245.20307 296.32090 DYNA PROP> 20.32161 -998.14863 251.32032 2.38884 281.45954 DYNA INTERN> 65.90117 115.73496 0.00000 41.22757 37.73303 DYNA EXTERN> -168.23607 -1182.72450 0.00000 -154.83923 0.00000 DYNA PRESS> 0.00000 -187.63969 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 -999.61573 223.73307 -1223.34880 270.96896 DYNA PROP> 22.00872 -998.10297 231.47110 1.51276 442.96370 DYNA INTERN> 86.72367 117.38470 0.00000 40.84227 38.27593 DYNA EXTERN> -175.64774 -1175.04446 0.00000 -155.88318 0.00000 DYNA PRESS> 0.00000 -295.30913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.61573 223.73307 -1223.34880 270.96896 DYNA PROP> 22.00872 -997.51344 231.47110 2.10229 442.96370 DYNA INTERN> 86.72367 117.38470 0.00000 40.84227 38.27593 DYNA EXTERN> -175.64774 -1175.04446 0.00000 -155.88318 0.00000 DYNA PRESS> 0.00000 -295.30913 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 -1000.29462 245.17041 -1245.46503 296.93228 DYNA PROP> 20.99315 -997.96824 252.04131 2.32638 40.69637 DYNA INTERN> 77.88947 106.49606 0.00000 36.12079 37.74108 DYNA EXTERN> -166.37307 -1183.75036 0.00000 -153.58900 0.00000 DYNA PRESS> 0.00000 -27.13091 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 -1000.75456 249.97579 -1250.73034 302.75220 DYNA PROP> 20.24260 -998.02106 256.38165 2.73350 263.30308 DYNA INTERN> 77.28737 104.06719 0.00000 45.30932 37.47456 DYNA EXTERN> -176.38294 -1183.36779 0.00000 -155.11805 0.00000 DYNA PRESS> 0.00000 -175.53539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.75456 249.97579 -1250.73034 302.75220 DYNA PROP> 20.24260 -999.96473 256.38165 0.78982 263.30308 DYNA INTERN> 77.28737 104.06719 0.00000 45.30932 37.47456 DYNA EXTERN> -176.38294 -1183.36779 0.00000 -155.11805 0.00000 DYNA PRESS> 0.00000 -175.53539 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 -1000.24344 243.01230 -1243.25574 294.31854 DYNA PROP> 20.82094 -998.14308 250.01444 2.10037 -53.47391 DYNA INTERN> 72.82080 125.86134 0.00000 38.07567 28.08234 DYNA EXTERN> -169.97353 -1181.82049 0.00000 -156.30189 0.00000 DYNA PRESS> 0.00000 35.64928 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 -1000.93531 247.64142 -1248.57673 299.92499 DYNA PROP> 19.67988 -998.07869 253.72697 2.85662 120.72766 DYNA INTERN> 69.37321 109.87139 0.00000 49.16647 27.83587 DYNA EXTERN> -160.77398 -1184.40133 0.00000 -159.64834 0.00000 DYNA PRESS> 0.00000 -80.48511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.93531 247.64142 -1248.57673 299.92499 DYNA PROP> 19.67988 -1000.74679 253.72697 0.18852 120.72766 DYNA INTERN> 69.37321 109.87139 0.00000 49.16647 27.83587 DYNA EXTERN> -160.77398 -1184.40133 0.00000 -159.64834 0.00000 DYNA PRESS> 0.00000 -80.48511 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 -1000.38173 243.47587 -1243.85760 294.87998 DYNA PROP> 20.93299 -997.89604 250.12173 2.48569 178.92169 DYNA INTERN> 79.57136 112.90584 0.00000 32.08291 40.23955 DYNA EXTERN> -170.58170 -1181.24608 0.00000 -156.82947 0.00000 DYNA PRESS> 0.00000 -119.28112 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 -1001.05828 257.55776 -1258.61604 311.93492 DYNA PROP> 19.90376 -997.92563 263.66340 3.13265 232.85718 DYNA INTERN> 65.98880 108.43079 0.00000 38.57425 33.14168 DYNA EXTERN> -171.82827 -1179.32425 0.00000 -153.59905 0.00000 DYNA PRESS> 0.00000 -155.23812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.34945 243.17768 -1243.52713 294.51883 AVER PROP> 20.73995 -998.06521 250.02830 2.28424 253.51645 AVER INTERN> 76.51533 112.06797 0.00000 40.75589 33.66759 AVER EXTERN> -171.45927 -1180.28990 0.00000 -154.78475 0.00000 AVER PRESS> 0.00000 -169.01097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1146.00000 0.33075 7.74742 7.93820 9.38311 FLUC PROP> 0.56124 0.07674 7.55809 0.35406 257.98572 FLUC INTERN> 5.72227 6.91350 0.00000 4.62930 4.02998 FLUC EXTERN> 6.17340 7.80654 0.00000 3.61077 0.00000 FLUC PRESS> 0.00000 171.99048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.32302389E-05 8.32302389E-05 E AT STEP 0 : -998.10687 -998.10687 CORR. COEFFICIENT : 0.31308160 0.31308160 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.05828 257.55776 -1258.61604 311.93492 DYNA PROP> 19.90376 -999.91468 263.66340 1.14360 232.85718 DYNA INTERN> 65.98880 108.43079 0.00000 38.57425 33.14168 DYNA EXTERN> -171.82827 -1179.32425 0.00000 -153.59905 0.00000 DYNA PRESS> 0.00000 -155.23812 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 -1000.88427 262.53470 -1263.41897 317.96263 DYNA PROP> 20.95056 -997.91640 269.10603 2.96787 -356.48788 DYNA INTERN> 70.31210 102.39651 0.00000 30.90734 35.37986 DYNA EXTERN> -153.32724 -1196.64291 0.00000 -152.44463 0.00000 DYNA PRESS> 0.00000 237.65859 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 -1000.27967 239.79181 -1240.07148 290.41812 DYNA PROP> 21.43501 -998.15632 247.01579 2.12335 619.87437 DYNA INTERN> 80.29198 110.52886 0.00000 40.04679 37.92960 DYNA EXTERN> -174.46577 -1176.99862 0.00000 -157.40432 0.00000 DYNA PRESS> 0.00000 -413.24958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.27967 239.79181 -1240.07148 290.41812 DYNA PROP> 21.43501 -999.32732 247.01579 0.95235 619.87437 DYNA INTERN> 80.29198 110.52886 0.00000 40.04679 37.92960 DYNA EXTERN> -174.46577 -1176.99862 0.00000 -157.40432 0.00000 DYNA PRESS> 0.00000 -413.24958 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 -1000.15402 244.35151 -1244.50553 295.94048 DYNA PROP> 21.93381 -998.13523 251.74478 2.01879 303.61950 DYNA INTERN> 79.17964 110.84921 0.00000 42.17801 40.55986 DYNA EXTERN> -181.75386 -1182.71362 0.00000 -152.80477 0.00000 DYNA PRESS> 0.00000 -202.41300 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 -1000.33210 248.66968 -1249.00178 301.17033 DYNA PROP> 21.98618 -998.11972 256.12356 2.21238 225.62144 DYNA INTERN> 83.90506 121.57446 0.00000 36.67445 29.63751 DYNA EXTERN> -181.36166 -1184.25148 0.00000 -155.18012 0.00000 DYNA PRESS> 0.00000 -150.41429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.33210 248.66968 -1249.00178 301.17033 DYNA PROP> 21.98618 -997.71556 256.12356 2.61655 225.62144 DYNA INTERN> 83.90506 121.57446 0.00000 36.67445 29.63751 DYNA EXTERN> -181.36166 -1184.25148 0.00000 -155.18012 0.00000 DYNA PRESS> 0.00000 -150.41429 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 -1000.54205 232.45570 -1232.99775 281.53316 DYNA PROP> 21.29857 -997.98079 239.58513 2.56126 -0.11673 DYNA INTERN> 71.19661 132.54825 0.00000 42.45781 41.90648 DYNA EXTERN> -179.24038 -1189.81460 0.00000 -152.05191 0.00000 DYNA PRESS> 0.00000 0.07782 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 -1000.31599 241.29226 -1241.60826 292.23536 DYNA PROP> 21.90354 -997.94707 248.60822 2.36892 238.15028 DYNA INTERN> 75.84233 104.53285 0.00000 45.72587 49.77263 DYNA EXTERN> -179.01478 -1187.28688 0.00000 -151.18028 0.00000 DYNA PRESS> 0.00000 -158.76685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.31599 241.29226 -1241.60826 292.23536 DYNA PROP> 21.90354 -996.89276 248.60822 3.42324 238.15028 DYNA INTERN> 75.84233 104.53285 0.00000 45.72587 49.77263 DYNA EXTERN> -179.01478 -1187.28688 0.00000 -151.18028 0.00000 DYNA PRESS> 0.00000 -158.76685 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 -1000.06300 230.64925 -1230.71225 279.34532 DYNA PROP> 21.52430 -997.87748 238.00431 2.18553 101.49706 DYNA INTERN> 73.05604 112.64931 0.00000 41.19871 51.57778 DYNA EXTERN> -172.37406 -1188.67851 0.00000 -148.14152 0.00000 DYNA PRESS> 0.00000 -67.66471 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 -1000.31265 252.52177 -1252.83442 305.83571 DYNA PROP> 21.84241 -998.01884 260.01806 2.29380 186.84786 DYNA INTERN> 80.18876 101.36877 0.00000 38.04275 39.22020 DYNA EXTERN> -170.48999 -1194.40180 0.00000 -146.76312 0.00000 DYNA PRESS> 0.00000 -124.56524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.31265 252.52177 -1252.83442 305.83571 DYNA PROP> 21.84241 -998.20327 260.01806 2.10937 186.84786 DYNA INTERN> 80.18876 101.36877 0.00000 38.04275 39.22020 DYNA EXTERN> -170.48999 -1194.40180 0.00000 -146.76312 0.00000 DYNA PRESS> 0.00000 -124.56524 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 -1000.69343 248.22207 -1248.91550 300.62823 DYNA PROP> 20.62535 -997.95085 255.41200 2.74258 649.04736 DYNA INTERN> 78.96497 113.88632 0.00000 37.83447 35.73320 DYNA EXTERN> -181.52752 -1191.50363 0.00000 -142.30332 0.00000 DYNA PRESS> 0.00000 -432.69824 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 -1000.71356 248.02492 -1248.73848 300.38945 DYNA PROP> 21.15045 -997.93151 255.18925 2.78205 -286.41811 DYNA INTERN> 78.14060 124.64450 0.00000 31.26031 26.20131 DYNA EXTERN> -173.80950 -1193.54399 0.00000 -141.63172 0.00000 DYNA PRESS> 0.00000 190.94540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.40841 243.81518 -1244.22359 295.29093 AVER PROP> 21.32559 -998.00543 251.02336 2.40298 253.56557 AVER INTERN> 78.83509 112.31431 0.00000 39.29009 35.98942 AVER EXTERN> -175.60658 -1183.99011 0.00000 -151.05582 0.00000 AVER PRESS> 0.00000 -169.04371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1148.00000 0.34186 8.53142 8.72316 10.33262 FLUC PROP> 0.58785 0.07604 8.37048 0.36960 246.26632 FLUC INTERN> 5.47680 7.24911 0.00000 4.02929 4.92483 FLUC EXTERN> 6.78525 7.99385 0.00000 4.49206 0.00000 FLUC PRESS> 0.00000 164.17754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02428969E-04 1.02428969E-04 E AT STEP 0 : -998.05670 -998.05670 CORR. COEFFICIENT : 0.38886418 0.38886418 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.71356 248.02492 -1248.73848 300.38945 DYNA PROP> 21.15045 -997.04899 255.18925 3.66457 -286.41811 DYNA INTERN> 78.14060 124.64450 0.00000 31.26031 26.20131 DYNA EXTERN> -173.80950 -1193.54399 0.00000 -141.63172 0.00000 DYNA PRESS> 0.00000 190.94540 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 -1000.41960 233.99924 -1234.41884 283.40259 DYNA PROP> 22.56518 -998.00885 241.53494 2.41075 480.66777 DYNA INTERN> 89.81576 113.57725 0.00000 35.54611 35.99914 DYNA EXTERN> -177.97122 -1186.61018 0.00000 -144.77570 0.00000 DYNA PRESS> 0.00000 -320.44518 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 -1000.47130 244.09011 -1244.56141 295.62390 DYNA PROP> 21.26913 -997.93390 251.29821 2.53740 21.16105 DYNA INTERN> 67.53303 110.08872 0.00000 41.09459 39.52473 DYNA EXTERN> -170.11768 -1190.74634 0.00000 -141.93846 0.00000 DYNA PRESS> 0.00000 -14.10737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.47130 244.09011 -1244.56141 295.62390 DYNA PROP> 21.26913 -999.32666 251.29821 1.14464 21.16105 DYNA INTERN> 67.53303 110.08872 0.00000 41.09459 39.52473 DYNA EXTERN> -170.11768 -1190.74634 0.00000 -141.93846 0.00000 DYNA PRESS> 0.00000 -14.10737 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 -1000.34854 260.69720 -1261.04574 315.73718 DYNA PROP> 21.27974 -997.83826 267.56540 2.51028 28.12391 DYNA INTERN> 82.42577 95.48476 0.00000 41.04013 28.44568 DYNA EXTERN> -179.46328 -1187.77780 0.00000 -141.20099 0.00000 DYNA PRESS> 0.00000 -18.74927 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 -1001.14748 259.48867 -1260.63615 314.27350 DYNA PROP> 20.08452 -997.96574 265.68979 3.18174 539.25226 DYNA INTERN> 81.93735 96.71560 0.00000 43.27661 26.44600 DYNA EXTERN> -180.16020 -1180.55236 0.00000 -148.29915 0.00000 DYNA PRESS> 0.00000 -359.50150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574400 1148.80000 -1001.14748 259.48867 -1260.63615 314.27350 DYNA PROP> 20.08452 -998.46886 265.68979 2.67862 539.25226 DYNA INTERN> 81.93735 96.71560 0.00000 43.27661 26.44600 DYNA EXTERN> -180.16020 -1180.55236 0.00000 -148.29915 0.00000 DYNA PRESS> 0.00000 -359.50150 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 -999.64917 234.74707 -1234.39624 284.30831 DYNA PROP> 22.07881 -998.11131 242.40952 1.53786 365.91716 DYNA INTERN> 78.81010 118.01536 0.00000 44.65536 31.12493 DYNA EXTERN> -176.61724 -1178.42101 0.00000 -151.96375 0.00000 DYNA PRESS> 0.00000 -243.94477 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 -1000.79281 244.99306 -1245.78587 296.71749 DYNA PROP> 20.15607 -998.09365 251.58885 2.69917 302.06597 DYNA INTERN> 69.79465 117.06900 0.00000 45.72745 32.99285 DYNA EXTERN> -172.25428 -1190.28908 0.00000 -148.82646 0.00000 DYNA PRESS> 0.00000 -201.37732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574600 1149.20000 -1000.79281 244.99306 -1245.78587 296.71749 DYNA PROP> 20.15607 -1001.88138 251.58885 -1.08857 302.06597 DYNA INTERN> 69.79465 117.06900 0.00000 45.72745 32.99285 DYNA EXTERN> -172.25428 -1190.28908 0.00000 -148.82646 0.00000 DYNA PRESS> 0.00000 -201.37732 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 -999.35876 223.33884 -1222.69760 270.49150 DYNA PROP> 22.38500 -998.03685 231.43859 1.32191 341.09111 DYNA INTERN> 81.33519 139.10044 0.00000 37.32731 34.37759 DYNA EXTERN> -185.69691 -1181.36310 0.00000 -147.77812 0.00000 DYNA PRESS> 0.00000 -227.39407 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 -999.87017 228.26873 -1228.13890 276.46221 DYNA PROP> 22.10269 -997.97916 235.90466 1.89101 692.46423 DYNA INTERN> 88.33089 111.63324 0.00000 40.40228 38.86518 DYNA EXTERN> -180.65500 -1181.13869 0.00000 -145.57678 0.00000 DYNA PRESS> 0.00000 -461.64282 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> 574800 1149.60000 -999.87017 228.26873 -1228.13890 276.46221 DYNA PROP> 22.10269 -996.54312 235.90466 3.32705 692.46423 DYNA INTERN> 88.33089 111.63324 0.00000 40.40228 38.86518 DYNA EXTERN> -180.65500 -1181.13869 0.00000 -145.57678 0.00000 DYNA PRESS> 0.00000 -461.64282 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 -1000.54685 251.14998 -1251.69683 304.17429 DYNA PROP> 21.22885 -997.90485 258.16661 2.64201 -61.24955 DYNA INTERN> 72.07712 122.18211 0.00000 34.49324 29.94736 DYNA EXTERN> -181.50739 -1188.25289 0.00000 -140.63638 0.00000 DYNA PRESS> 0.00000 40.83303 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 -999.76542 234.64028 -1234.40570 284.17896 DYNA PROP> 22.37174 -997.93377 242.32912 1.83165 -123.05193 DYNA INTERN> 79.38942 119.04052 0.00000 42.07402 42.79138 DYNA EXTERN> -183.24866 -1191.40191 0.00000 -143.05047 0.00000 DYNA PRESS> 0.00000 82.03462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.34808 242.85781 -1243.20589 294.13143 AVER PROP> 21.37075 -997.96233 250.01902 2.38576 256.44331 AVER INTERN> 78.97213 112.08532 0.00000 40.06915 34.96042 AVER EXTERN> -178.32502 -1185.73737 0.00000 -145.23052 0.00000 AVER PRESS> 0.00000 -170.96221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1150.00000 0.44766 8.99908 9.27440 10.89902 FLUC PROP> 0.75160 0.08770 8.72423 0.48739 281.78328 FLUC INTERN> 6.55749 7.38965 0.00000 3.70581 3.92621 FLUC EXTERN> 7.52821 6.61375 0.00000 3.32192 0.00000 FLUC PRESS> 0.00000 187.85552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43221064E-05 -1.43221064E-05 E AT STEP 0 : -997.95516 -997.95516 CORR. COEFFICIENT : -4.71425088E-02 -4.71425088E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.76542 234.64028 -1234.40570 284.17896 DYNA PROP> 22.37174 -998.39587 242.32912 1.36955 -123.05193 DYNA INTERN> 79.38942 119.04052 0.00000 42.07402 42.79138 DYNA EXTERN> -183.24866 -1191.40191 0.00000 -143.05047 0.00000 DYNA PRESS> 0.00000 82.03462 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 -1000.17713 242.69274 -1242.86987 293.93151 DYNA PROP> 21.33103 -997.82435 249.90006 2.35278 -110.98989 DYNA INTERN> 73.95892 115.21159 0.00000 43.49773 36.85994 DYNA EXTERN> -188.29575 -1177.01318 0.00000 -147.08913 0.00000 DYNA PRESS> 0.00000 73.99326 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 -1000.68597 251.44400 -1252.12997 304.53039 DYNA PROP> 20.47047 -997.97138 258.23012 2.71459 237.78341 DYNA INTERN> 78.32438 123.77155 0.00000 35.76647 30.98326 DYNA EXTERN> -174.71697 -1198.16348 0.00000 -148.09518 0.00000 DYNA PRESS> 0.00000 -158.52227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68597 251.44400 -1252.12997 304.53039 DYNA PROP> 20.47047 -999.36863 258.23012 1.31734 237.78341 DYNA INTERN> 78.32438 123.77155 0.00000 35.76647 30.98326 DYNA EXTERN> -174.71697 -1198.16348 0.00000 -148.09518 0.00000 DYNA PRESS> 0.00000 -158.52227 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 -1000.58764 255.31047 -1255.89811 309.21318 DYNA PROP> 21.22889 -998.05603 262.32643 2.53160 340.23850 DYNA INTERN> 77.37729 97.85268 0.00000 41.76933 32.54120 DYNA EXTERN> -167.63248 -1182.17353 0.00000 -155.63260 0.00000 DYNA PRESS> 0.00000 -226.82566 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 -999.89393 229.43028 -1229.32420 277.86900 DYNA PROP> 22.35563 -998.12024 236.98378 1.77368 305.50139 DYNA INTERN> 86.50368 119.62098 0.00000 38.99746 35.06609 DYNA EXTERN> -175.15201 -1176.20226 0.00000 -158.15814 0.00000 DYNA PRESS> 0.00000 -203.66759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.89393 229.43028 -1229.32420 277.86900 DYNA PROP> 22.35563 -996.97147 236.98378 2.92246 305.50139 DYNA INTERN> 86.50368 119.62098 0.00000 38.99746 35.06609 DYNA EXTERN> -175.15201 -1176.20226 0.00000 -158.15814 0.00000 DYNA PRESS> 0.00000 -203.66759 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 -1000.75680 249.92302 -1250.67982 302.68829 DYNA PROP> 20.65037 -997.93047 256.56451 2.82634 912.93438 DYNA INTERN> 77.79555 109.76716 0.00000 41.51354 35.48122 DYNA EXTERN> -180.67156 -1174.87950 0.00000 -159.68624 0.00000 DYNA PRESS> 0.00000 -608.62292 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 -999.96900 235.19935 -1235.16835 284.85607 DYNA PROP> 22.06123 -998.08861 242.69288 1.88039 163.14770 DYNA INTERN> 84.54905 117.81010 0.00000 45.61600 26.55727 DYNA EXTERN> -175.69962 -1177.56599 0.00000 -156.43516 0.00000 DYNA PRESS> 0.00000 -108.76513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.96900 235.19935 -1235.16835 284.85607 DYNA PROP> 22.06123 -997.31370 242.69288 2.65530 163.14770 DYNA INTERN> 84.54905 117.81010 0.00000 45.61600 26.55727 DYNA EXTERN> -175.69962 -1177.56599 0.00000 -156.43516 0.00000 DYNA PRESS> 0.00000 -108.76513 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 -1000.41527 249.87988 -1250.29515 302.63604 DYNA PROP> 20.92288 -997.90765 256.78206 2.50762 260.35564 DYNA INTERN> 78.14810 111.19818 0.00000 40.12774 34.33620 DYNA EXTERN> -175.91346 -1184.40814 0.00000 -153.78376 0.00000 DYNA PRESS> 0.00000 -173.57043 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 -1000.21991 235.19796 -1235.41787 284.85438 DYNA PROP> 21.88047 -997.90375 242.43317 2.31616 11.65263 DYNA INTERN> 84.22620 111.27591 0.00000 41.09693 33.34162 DYNA EXTERN> -171.98559 -1180.16101 0.00000 -153.21194 0.00000 DYNA PRESS> 0.00000 -7.76842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.21991 235.19796 -1235.41787 284.85438 DYNA PROP> 21.88047 -995.79656 242.43317 4.42335 11.65263 DYNA INTERN> 84.22620 111.27591 0.00000 41.09693 33.34162 DYNA EXTERN> -171.98559 -1180.16101 0.00000 -153.21194 0.00000 DYNA PRESS> 0.00000 -7.76842 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 -1001.09686 246.46803 -1247.56489 298.50387 DYNA PROP> 19.77204 -997.90661 252.65086 3.19025 336.52080 DYNA INTERN> 73.92211 105.44717 0.00000 53.43622 29.52811 DYNA EXTERN> -180.76271 -1176.88859 0.00000 -152.24719 0.00000 DYNA PRESS> 0.00000 -224.34720 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 -1000.48434 243.84811 -1244.33245 295.33081 DYNA PROP> 20.69120 -997.92316 250.63174 2.56117 278.56445 DYNA INTERN> 75.01051 117.77554 0.00000 33.27251 39.74610 DYNA EXTERN> -172.12152 -1187.81110 0.00000 -150.20448 0.00000 DYNA PRESS> 0.00000 -185.70963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.35758 243.40028 -1243.75786 294.78843 AVER PROP> 21.24461 -997.99183 250.49471 2.36575 245.69312 AVER INTERN> 79.34561 111.76404 0.00000 41.38678 35.16322 AVER EXTERN> -176.60146 -1181.81802 0.00000 -152.99803 0.00000 AVER PRESS> 0.00000 -163.79541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1152.00000 0.45686 8.92846 9.22154 10.81349 FLUC PROP> 0.75488 0.08706 8.66654 0.49757 257.69981 FLUC INTERN> 6.40403 6.58132 0.00000 4.35262 4.89841 FLUC EXTERN> 6.45853 7.95611 0.00000 4.60309 0.00000 FLUC PRESS> 0.00000 171.79987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.63795487E-05 -4.63795487E-05 E AT STEP 0 : -997.96862 -997.96862 CORR. COEFFICIENT : -0.15378095 -0.15378095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.48434 243.84811 -1244.33245 295.33081 DYNA PROP> 20.69120 -998.22636 250.63174 2.25797 278.56445 DYNA INTERN> 75.01051 117.77554 0.00000 33.27251 39.74610 DYNA EXTERN> -172.12152 -1187.81110 0.00000 -150.20448 0.00000 DYNA PRESS> 0.00000 -185.70963 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 -1000.58999 239.02172 -1239.61171 289.48545 DYNA PROP> 20.75837 -997.91204 245.55547 2.67795 72.71181 DYNA INTERN> 81.98507 100.21628 0.00000 42.94789 35.12727 DYNA EXTERN> -168.92264 -1182.73734 0.00000 -148.22825 0.00000 DYNA PRESS> 0.00000 -48.47454 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 -1000.52179 242.42939 -1242.95117 293.61256 DYNA PROP> 20.70904 -997.87814 248.98438 2.64364 -383.60148 DYNA INTERN> 74.13310 116.73957 0.00000 32.30988 31.25821 DYNA EXTERN> -166.64421 -1183.45944 0.00000 -147.28829 0.00000 DYNA PRESS> 0.00000 255.73432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.52179 242.42939 -1242.95117 293.61256 DYNA PROP> 20.70904 -999.01607 248.98438 1.50571 -383.60148 DYNA INTERN> 74.13310 116.73957 0.00000 32.30988 31.25821 DYNA EXTERN> -166.64421 -1183.45944 0.00000 -147.28829 0.00000 DYNA PRESS> 0.00000 255.73432 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 -999.85498 235.98253 -1235.83751 285.80460 DYNA PROP> 21.30637 -997.95689 242.99819 1.89809 282.26235 DYNA INTERN> 80.52218 112.22359 0.00000 36.73524 41.68497 DYNA EXTERN> -177.86222 -1179.39860 0.00000 -149.74268 0.00000 DYNA PRESS> 0.00000 -188.17490 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 -1000.24591 240.95821 -1241.20412 291.83077 DYNA PROP> 21.04541 -997.95770 247.92802 2.28820 553.26952 DYNA INTERN> 83.37567 110.01262 0.00000 38.31708 33.81298 DYNA EXTERN> -169.28449 -1185.08838 0.00000 -152.34959 0.00000 DYNA PRESS> 0.00000 -368.84634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.24591 240.95821 -1241.20412 291.83077 DYNA PROP> 21.04541 -996.89652 247.92802 3.34938 553.26952 DYNA INTERN> 83.37567 110.01262 0.00000 38.31708 33.81298 DYNA EXTERN> -169.28449 -1185.08838 0.00000 -152.34959 0.00000 DYNA PRESS> 0.00000 -368.84634 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 -1000.47237 254.99898 -1255.47135 308.83592 DYNA PROP> 20.58493 -998.00153 261.59390 2.47084 304.49850 DYNA INTERN> 76.79869 104.53249 0.00000 45.64972 27.50487 DYNA EXTERN> -168.52273 -1191.03452 0.00000 -150.39987 0.00000 DYNA PRESS> 0.00000 -202.99900 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 -1000.49399 237.62783 -1238.12182 287.79727 DYNA PROP> 20.96282 -997.90295 244.33198 2.59104 92.24769 DYNA INTERN> 73.24016 115.91442 0.00000 40.13107 35.99953 DYNA EXTERN> -161.75335 -1189.34255 0.00000 -152.31111 0.00000 DYNA PRESS> 0.00000 -61.49846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.49399 237.62783 -1238.12182 287.79727 DYNA PROP> 20.96282 -998.15412 244.33198 2.33987 92.24769 DYNA INTERN> 73.24016 115.91442 0.00000 40.13107 35.99953 DYNA EXTERN> -161.75335 -1189.34255 0.00000 -152.31111 0.00000 DYNA PRESS> 0.00000 -61.49846 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 -1000.10365 245.34478 -1245.44843 297.14346 DYNA PROP> 21.03263 -998.10438 252.29796 1.99927 445.95541 DYNA INTERN> 74.48185 109.47012 0.00000 44.57966 35.24036 DYNA EXTERN> -172.65788 -1181.14668 0.00000 -155.41586 0.00000 DYNA PRESS> 0.00000 -297.30361 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 -1000.47879 247.26610 -1247.74489 299.47042 DYNA PROP> 20.36108 -997.89690 253.87403 2.58189 286.12379 DYNA INTERN> 75.15553 111.31870 0.00000 36.99338 35.43132 DYNA EXTERN> -173.52681 -1179.23078 0.00000 -153.88623 0.00000 DYNA PRESS> 0.00000 -190.74920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.47879 247.26610 -1247.74489 299.47042 DYNA PROP> 20.36108 -997.18592 253.87403 3.29287 286.12379 DYNA INTERN> 75.15553 111.31870 0.00000 36.99338 35.43132 DYNA EXTERN> -173.52681 -1179.23078 0.00000 -153.88623 0.00000 DYNA PRESS> 0.00000 -190.74920 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 -1000.25770 238.52667 -1238.78437 288.88587 DYNA PROP> 21.25227 -998.03179 245.46125 2.22591 -145.36185 DYNA INTERN> 82.44905 118.86534 0.00000 41.41347 28.80242 DYNA EXTERN> -161.15980 -1197.01404 0.00000 -152.14081 0.00000 DYNA PRESS> 0.00000 96.90790 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 -999.98506 236.35950 -1236.34455 286.26115 DYNA PROP> 21.38304 -998.07189 243.40606 1.91317 850.14288 DYNA INTERN> 83.76740 110.20897 0.00000 40.33645 39.08605 DYNA EXTERN> -174.76921 -1180.79502 0.00000 -154.17919 0.00000 DYNA PRESS> 0.00000 -566.76192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.24302 242.17868 -1242.42171 293.30892 AVER PROP> 20.90492 -997.96253 249.02096 2.28049 242.03578 AVER INTERN> 77.94200 111.74293 0.00000 39.44844 36.12160 AVER EXTERN> -173.60091 -1182.66248 0.00000 -151.41329 0.00000 AVER PRESS> 0.00000 -161.35719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1154.00000 0.40829 8.24954 8.51266 9.99123 FLUC PROP> 0.66511 0.06577 8.00355 0.44480 263.31671 FLUC INTERN> 6.34739 7.00019 0.00000 4.06061 4.06670 FLUC EXTERN> 6.81893 5.64393 0.00000 2.32826 0.00000 FLUC PRESS> 0.00000 175.54447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18113086E-04 -1.18113086E-04 E AT STEP 0 : -997.90341 -997.90341 CORR. COEFFICIENT : -0.51842786 -0.51842786 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98506 236.35950 -1236.34455 286.26115 DYNA PROP> 21.38304 -997.66597 243.40606 2.31909 850.14288 DYNA INTERN> 83.76740 110.20897 0.00000 40.33645 39.08605 DYNA EXTERN> -174.76921 -1180.79502 0.00000 -154.17919 0.00000 DYNA PRESS> 0.00000 -566.76192 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 -999.94413 232.43100 -1232.37513 281.50324 DYNA PROP> 21.49965 -998.10320 239.58703 1.84093 734.00805 DYNA INTERN> 78.13857 115.83653 0.00000 47.39177 39.92328 DYNA EXTERN> -182.06744 -1176.57765 0.00000 -155.02018 0.00000 DYNA PRESS> 0.00000 -489.33870 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 -1000.61675 250.17818 -1250.79492 302.99732 DYNA PROP> 20.09952 -998.01699 256.39787 2.59976 133.73226 DYNA INTERN> 72.37148 109.32163 0.00000 41.56792 37.80628 DYNA EXTERN> -173.92456 -1183.15176 0.00000 -154.78590 0.00000 DYNA PRESS> 0.00000 -89.15484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.61675 250.17818 -1250.79492 302.99732 DYNA PROP> 20.09952 -997.83611 256.39787 2.78064 133.73226 DYNA INTERN> 72.37148 109.32163 0.00000 41.56792 37.80628 DYNA EXTERN> -173.92456 -1183.15176 0.00000 -154.78590 0.00000 DYNA PRESS> 0.00000 -89.15484 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 -1000.39802 253.40849 -1253.80652 306.90964 DYNA PROP> 20.42331 -998.07954 259.91981 2.31848 330.39939 DYNA INTERN> 74.05871 106.42790 0.00000 44.52511 37.92345 DYNA EXTERN> -188.94823 -1172.86879 0.00000 -154.92468 0.00000 DYNA PRESS> 0.00000 -220.26626 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 -999.44335 226.23328 -1225.67663 273.99702 DYNA PROP> 21.92942 -997.91244 233.68138 1.53091 153.79087 DYNA INTERN> 84.89001 116.69858 0.00000 43.19840 37.62461 DYNA EXTERN> -174.94899 -1184.68363 0.00000 -148.45561 0.00000 DYNA PRESS> 0.00000 -102.52725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44335 226.23328 -1225.67663 273.99702 DYNA PROP> 21.92942 -993.27328 233.68138 6.17008 153.79087 DYNA INTERN> 84.89001 116.69858 0.00000 43.19840 37.62461 DYNA EXTERN> -174.94899 -1184.68363 0.00000 -148.45561 0.00000 DYNA PRESS> 0.00000 -102.52725 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 -1000.42121 258.60119 -1259.02240 313.19865 DYNA PROP> 20.28173 -997.86490 265.25641 2.55631 186.61062 DYNA INTERN> 77.11704 107.89341 0.00000 33.52961 37.94561 DYNA EXTERN> -187.30416 -1182.02032 0.00000 -146.18359 0.00000 DYNA PRESS> 0.00000 -124.40708 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 -1000.19380 243.98163 -1244.17543 295.49252 DYNA PROP> 20.93514 -997.84934 250.80243 2.34446 148.52740 DYNA INTERN> 73.49214 104.38052 0.00000 43.35019 35.70391 DYNA EXTERN> -175.76222 -1177.39700 0.00000 -147.94298 0.00000 DYNA PRESS> 0.00000 -99.01826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.19380 243.98163 -1244.17543 295.49252 DYNA PROP> 20.93514 -997.72044 250.80243 2.47335 148.52740 DYNA INTERN> 73.49214 104.38052 0.00000 43.35019 35.70391 DYNA EXTERN> -175.76222 -1177.39700 0.00000 -147.94298 0.00000 DYNA PRESS> 0.00000 -99.01826 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 -999.71431 224.20664 -1223.92095 271.54251 DYNA PROP> 21.04509 -997.91791 231.45016 1.79640 292.39634 DYNA INTERN> 89.80193 118.61118 0.00000 39.13982 37.65721 DYNA EXTERN> -191.68919 -1172.51191 0.00000 -144.93000 0.00000 DYNA PRESS> 0.00000 -194.93090 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 -1000.00318 224.58153 -1224.58471 271.99655 DYNA PROP> 20.67329 -997.89454 231.48346 2.10864 536.28147 DYNA INTERN> 75.94047 118.26762 0.00000 41.34251 41.25167 DYNA EXTERN> -181.23316 -1175.94368 0.00000 -144.21016 0.00000 DYNA PRESS> 0.00000 -357.52098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.00318 224.58153 -1224.58471 271.99655 DYNA PROP> 20.67329 -997.28226 231.48346 2.72092 536.28147 DYNA INTERN> 75.94047 118.26762 0.00000 41.34251 41.25167 DYNA EXTERN> -181.23316 -1175.94368 0.00000 -144.21016 0.00000 DYNA PRESS> 0.00000 -357.52098 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 -1000.14643 248.95900 -1249.10543 301.52074 DYNA PROP> 20.72603 -998.00376 255.64258 2.14267 577.94735 DYNA INTERN> 77.95129 106.76823 0.00000 48.01315 25.89335 DYNA EXTERN> -182.52403 -1176.71952 0.00000 -148.48789 0.00000 DYNA PRESS> 0.00000 -385.29823 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 -999.59713 241.38615 -1240.98328 292.34907 DYNA PROP> 21.55530 -998.01346 248.66419 1.58367 27.59844 DYNA INTERN> 83.61007 111.87144 0.00000 35.92597 38.51427 DYNA EXTERN> -177.12586 -1185.79229 0.00000 -147.98688 0.00000 DYNA PRESS> 0.00000 -18.39896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.21075 242.44983 -1242.66059 293.63732 AVER PROP> 20.72195 -997.96246 249.19323 2.24830 247.96015 AVER INTERN> 77.24807 109.31715 0.00000 40.93861 36.70393 AVER EXTERN> -177.51887 -1179.99111 0.00000 -149.35836 0.00000 AVER PRESS> 0.00000 -165.30677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1156.00000 0.34557 8.38144 8.59659 10.15098 FLUC PROP> 0.61966 0.08806 8.18292 0.37200 229.64598 FLUC INTERN> 5.93614 7.09576 0.00000 4.58715 4.38355 FLUC EXTERN> 5.90345 6.37568 0.00000 4.02470 0.00000 FLUC PRESS> 0.00000 153.09732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62843245E-04 1.62843245E-04 E AT STEP 0 : -998.04396 -998.04396 CORR. COEFFICIENT : 0.53385339 0.53385339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.59713 241.38615 -1240.98328 292.34907 DYNA PROP> 21.55530 -995.09245 248.66419 4.50468 27.59844 DYNA INTERN> 83.61007 111.87144 0.00000 35.92597 38.51427 DYNA EXTERN> -177.12586 -1185.79229 0.00000 -147.98688 0.00000 DYNA PRESS> 0.00000 -18.39896 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 -1000.04766 244.31417 -1244.36183 295.89526 DYNA PROP> 20.62294 -997.98349 251.01516 2.06417 33.76993 DYNA INTERN> 69.95701 115.78772 0.00000 45.31855 38.30531 DYNA EXTERN> -171.79311 -1193.11246 0.00000 -148.82485 0.00000 DYNA PRESS> 0.00000 -22.51329 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 -1000.14195 247.35478 -1247.49673 299.57783 DYNA PROP> 20.71848 -998.03128 254.07011 2.11067 81.54821 DYNA INTERN> 71.71387 114.48383 0.00000 44.67277 35.93573 DYNA EXTERN> -184.63833 -1176.99207 0.00000 -152.67253 0.00000 DYNA PRESS> 0.00000 -54.36548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.14195 247.35478 -1247.49673 299.57783 DYNA PROP> 20.71848 -998.64104 254.07011 1.50091 81.54821 DYNA INTERN> 71.71387 114.48383 0.00000 44.67277 35.93573 DYNA EXTERN> -184.63833 -1176.99207 0.00000 -152.67253 0.00000 DYNA PRESS> 0.00000 -54.36548 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 -999.48894 225.60088 -1225.08982 273.23111 DYNA PROP> 22.19188 -998.08661 233.22251 1.40234 396.36691 DYNA INTERN> 86.24318 124.71015 0.00000 39.89937 35.78486 DYNA EXTERN> -170.68056 -1188.69104 0.00000 -152.35578 0.00000 DYNA PRESS> 0.00000 -264.24461 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 -1000.15073 248.94834 -1249.09907 301.50783 DYNA PROP> 21.02214 -997.95080 255.83431 2.19993 223.82500 DYNA INTERN> 77.01675 122.70266 0.00000 43.65854 30.91249 DYNA EXTERN> -174.37154 -1196.53886 0.00000 -152.47911 0.00000 DYNA PRESS> 0.00000 -149.21667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.15073 248.94834 -1249.09907 301.50783 DYNA PROP> 21.02214 -997.70610 255.83431 2.44463 223.82500 DYNA INTERN> 77.01675 122.70266 0.00000 43.65854 30.91249 DYNA EXTERN> -174.37154 -1196.53886 0.00000 -152.47911 0.00000 DYNA PRESS> 0.00000 -149.21667 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 -1000.61296 244.65144 -1245.26440 296.30374 DYNA PROP> 20.57254 -997.84040 251.09427 2.77256 716.83063 DYNA INTERN> 86.28601 111.17472 0.00000 33.62997 33.73800 DYNA EXTERN> -168.69390 -1189.14699 0.00000 -152.25222 0.00000 DYNA PRESS> 0.00000 -477.88709 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 -1000.39839 237.76155 -1238.15994 287.95921 DYNA PROP> 20.17068 -997.95946 244.05547 2.43893 318.64900 DYNA INTERN> 78.38658 105.57379 0.00000 44.89991 35.94970 DYNA EXTERN> -169.64670 -1184.51857 0.00000 -148.80464 0.00000 DYNA PRESS> 0.00000 -212.43267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.39839 237.76155 -1238.15994 287.95921 DYNA PROP> 20.17068 -999.42084 244.05547 0.97755 318.64900 DYNA INTERN> 78.38658 105.57379 0.00000 44.89991 35.94970 DYNA EXTERN> -169.64670 -1184.51857 0.00000 -148.80464 0.00000 DYNA PRESS> 0.00000 -212.43267 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 -999.62269 235.21016 -1234.83286 284.86917 DYNA PROP> 21.40396 -997.96788 242.26840 1.65481 425.98810 DYNA INTERN> 72.58449 118.27567 0.00000 43.54964 35.33714 DYNA EXTERN> -171.66367 -1182.36902 0.00000 -150.54710 0.00000 DYNA PRESS> 0.00000 -283.99207 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 -1000.45706 260.65708 -1261.11414 315.68859 DYNA PROP> 20.31266 -997.97305 267.08785 2.48400 254.12277 DYNA INTERN> 76.48867 105.29117 0.00000 36.70531 31.59218 DYNA EXTERN> -169.08807 -1189.10563 0.00000 -152.99778 0.00000 DYNA PRESS> 0.00000 -169.41518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.45706 260.65708 -1261.11414 315.68859 DYNA PROP> 20.31266 -996.82869 267.08785 3.62837 254.12277 DYNA INTERN> 76.48867 105.29117 0.00000 36.70531 31.59218 DYNA EXTERN> -169.08807 -1189.10563 0.00000 -152.99778 0.00000 DYNA PRESS> 0.00000 -169.41518 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 -1000.68908 242.55502 -1243.24410 293.76471 DYNA PROP> 20.05875 -997.90404 248.90541 2.78505 620.81371 DYNA INTERN> 74.95816 113.98655 0.00000 39.35739 36.64923 DYNA EXTERN> -179.54853 -1174.07838 0.00000 -154.56852 0.00000 DYNA PRESS> 0.00000 -413.87580 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 -999.48117 242.32694 -1241.80812 293.48848 DYNA PROP> 21.42515 -997.96565 249.71477 1.51553 352.16144 DYNA INTERN> 85.54487 110.72966 0.00000 33.33843 35.37253 DYNA EXTERN> -174.78983 -1180.84555 0.00000 -151.15823 0.00000 DYNA PRESS> 0.00000 -234.77429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.18859 244.08959 -1244.27818 295.62327 AVER PROP> 20.70841 -997.95233 250.80199 2.23625 256.14363 AVER INTERN> 76.24218 110.06160 0.00000 40.36359 35.17415 AVER EXTERN> -170.39764 -1184.24485 0.00000 -151.47721 0.00000 AVER PRESS> 0.00000 -170.76242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1158.00000 0.40264 8.26514 8.53161 10.01012 FLUC PROP> 0.66867 0.06029 8.03007 0.43790 263.77500 FLUC INTERN> 6.12996 6.51577 0.00000 4.31307 3.87463 FLUC EXTERN> 6.24468 6.56711 0.00000 1.99535 0.00000 FLUC PRESS> 0.00000 175.85000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.68573930E-05 3.68573930E-05 E AT STEP 0 : -997.97078 -997.97078 CORR. COEFFICIENT : 0.17646639 0.17646639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.48117 242.32694 -1241.80812 293.48848 DYNA PROP> 21.42515 -998.36115 249.71477 1.12002 352.16144 DYNA INTERN> 85.54487 110.72966 0.00000 33.33843 35.37253 DYNA EXTERN> -174.78983 -1180.84555 0.00000 -151.15823 0.00000 DYNA PRESS> 0.00000 -234.77429 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 -1000.13989 247.28340 -1247.42329 299.49138 DYNA PROP> 20.09819 -997.91334 254.14256 2.22655 144.59649 DYNA INTERN> 73.49930 121.51773 0.00000 44.33245 34.17725 DYNA EXTERN> -183.09642 -1187.97378 0.00000 -149.87983 0.00000 DYNA PRESS> 0.00000 -96.39766 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 -999.74826 221.79116 -1221.53942 268.61706 DYNA PROP> 21.76165 -997.92677 229.20365 1.82149 206.69412 DYNA INTERN> 84.20120 111.28073 0.00000 50.07747 40.51468 DYNA EXTERN> -174.38944 -1181.89832 0.00000 -151.32575 0.00000 DYNA PRESS> 0.00000 -137.79608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.74826 221.79116 -1221.53942 268.61706 DYNA PROP> 21.76165 -999.02947 229.20365 0.71879 206.69412 DYNA INTERN> 84.20120 111.28073 0.00000 50.07747 40.51468 DYNA EXTERN> -174.38944 -1181.89832 0.00000 -151.32575 0.00000 DYNA PRESS> 0.00000 -137.79608 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 -1000.88584 251.64099 -1252.52683 304.76897 DYNA PROP> 19.87301 -997.85492 258.03121 3.03092 291.14194 DYNA INTERN> 74.46656 97.11373 0.00000 37.31897 34.68573 DYNA EXTERN> -168.20658 -1176.68131 0.00000 -151.22393 0.00000 DYNA PRESS> 0.00000 -194.09462 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 -1000.36293 236.00914 -1236.37207 285.83682 DYNA PROP> 21.29238 -997.81449 242.95763 2.54844 471.95935 DYNA INTERN> 83.66984 114.21558 0.00000 36.83818 27.44503 DYNA EXTERN> -174.10380 -1172.16281 0.00000 -152.27409 0.00000 DYNA PRESS> 0.00000 -314.63957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.36293 236.00914 -1236.37207 285.83682 DYNA PROP> 21.29238 -998.01339 242.95763 2.34954 471.95935 DYNA INTERN> 83.66984 114.21558 0.00000 36.83818 27.44503 DYNA EXTERN> -174.10380 -1172.16281 0.00000 -152.27409 0.00000 DYNA PRESS> 0.00000 -314.63957 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 -999.57264 238.59382 -1238.16646 288.96720 DYNA PROP> 21.96454 -997.90544 246.05732 1.66720 211.86270 DYNA INTERN> 81.38009 111.88726 0.00000 40.49748 35.12793 DYNA EXTERN> -187.89665 -1166.03327 0.00000 -153.12930 0.00000 DYNA PRESS> 0.00000 -141.24180 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 -999.13624 228.30506 -1227.44130 276.50621 DYNA PROP> 22.55191 -997.86607 236.26031 1.27017 411.43671 DYNA INTERN> 86.30071 113.69240 0.00000 34.41870 38.22284 DYNA EXTERN> -168.41981 -1180.54519 0.00000 -151.11096 0.00000 DYNA PRESS> 0.00000 -274.29114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03715 OLD TEMPERATURE - 276.5062 NEW TEMPERATURE - 297.4317 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.2538109 VELOCITY : 2.43675069E-14 -7.90203039E-14 1.45681446E-02 ANGULAR MOMENTUM : 329.03811 142.27356 -5.01572787E-11 KINETIC ENERGY : 0.37322549 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.53535 244.90595 -1227.44130 296.61198 DYNA PROP> 22.55191 -979.87737 252.86493 2.65799 413.44500 DYNA INTERN> 86.30071 113.69240 0.00000 34.41870 38.22284 DYNA EXTERN> -168.41981 -1180.54519 0.00000 -151.11096 0.00000 DYNA PRESS> 0.00000 -275.63000 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 -982.85742 239.27015 -1222.12756 289.78632 DYNA PROP> 22.32297 -980.86554 246.91477 1.99187 450.98382 DYNA INTERN> 91.46230 108.81607 0.00000 46.05154 34.86005 DYNA EXTERN> -166.66470 -1187.27306 0.00000 -149.37977 0.00000 DYNA PRESS> 0.00000 -300.65588 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 -983.48574 250.92775 -1234.41349 303.90514 DYNA PROP> 20.96387 -980.92701 258.11489 2.55873 527.37038 DYNA INTERN> 76.51027 111.46537 0.00000 39.65614 35.10882 DYNA EXTERN> -172.20952 -1171.16365 0.00000 -153.78093 0.00000 DYNA PRESS> 0.00000 -351.58026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.48574 250.92775 -1234.41349 303.90514 DYNA PROP> 20.96387 -977.96347 258.11489 5.52227 527.37038 DYNA INTERN> 76.51027 111.46537 0.00000 39.65614 35.10882 DYNA EXTERN> -172.20952 -1171.16365 0.00000 -153.78093 0.00000 DYNA PRESS> 0.00000 -351.58026 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 -983.32826 246.38680 -1229.71506 298.40548 DYNA PROP> 21.32975 -981.01617 253.47968 2.31208 496.48018 DYNA INTERN> 80.67587 111.46730 0.00000 44.70429 35.46969 DYNA EXTERN> -178.43001 -1172.62005 0.00000 -150.98214 0.00000 DYNA PRESS> 0.00000 -330.98678 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 -983.44734 246.42368 -1229.87102 298.45015 DYNA PROP> 21.17115 -980.94952 253.36355 2.49783 419.31605 DYNA INTERN> 79.10915 97.94112 0.00000 55.24964 37.71841 DYNA EXTERN> -167.80184 -1184.26331 0.00000 -147.82419 0.00000 DYNA PRESS> 0.00000 -279.54403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.43485 244.17715 -1237.61200 295.72931 AVER PROP> 21.12409 -991.09364 251.19591 2.34121 251.14726 AVER INTERN> 78.37883 112.08898 0.00000 41.63879 33.20924 AVER EXTERN> -173.75806 -1178.15402 0.00000 -151.01574 0.00000 AVER PRESS> 0.00000 -167.43151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1160.00000 8.26748 8.66085 9.72352 10.48938 FLUC PROP> 0.67109 8.28910 8.45916 0.45044 258.90132 FLUC INTERN> 5.95773 7.37077 0.00000 4.71223 3.89922 FLUC EXTERN> 7.61442 7.87133 0.00000 1.71851 0.00000 FLUC PRESS> 0.00000 172.60088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.43281101E-02 2.43281101E-02 E AT STEP 0 : -1003.2699 -1003.2699 CORR. COEFFICIENT : 0.84724756 0.84724756 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.44734 246.42368 -1229.87102 298.45015 DYNA PROP> 21.17115 -978.51421 253.36355 4.93313 419.31605 DYNA INTERN> 79.10915 97.94112 0.00000 55.24964 37.71841 DYNA EXTERN> -167.80184 -1184.26331 0.00000 -147.82419 0.00000 DYNA PRESS> 0.00000 -279.54403 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 -983.43580 253.02761 -1236.46340 306.44834 DYNA PROP> 20.57189 -980.93377 259.92962 2.50203 276.93696 DYNA INTERN> 76.06732 112.36047 0.00000 44.59371 42.19463 DYNA EXTERN> -172.49990 -1187.91231 0.00000 -151.26733 0.00000 DYNA PRESS> 0.00000 -184.62464 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 -983.03887 250.06104 -1233.09991 302.85545 DYNA PROP> 20.95299 -981.00585 257.28618 2.03303 52.37906 DYNA INTERN> 78.26315 115.99426 0.00000 41.03389 33.07164 DYNA EXTERN> -176.64836 -1168.45473 0.00000 -156.35976 0.00000 DYNA PRESS> 0.00000 -34.91937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.03887 250.06104 -1233.09991 302.85545 DYNA PROP> 20.95299 -980.17794 257.28618 2.86093 52.37906 DYNA INTERN> 78.26315 115.99426 0.00000 41.03389 33.07164 DYNA EXTERN> -176.64836 -1168.45473 0.00000 -156.35976 0.00000 DYNA PRESS> 0.00000 -34.91937 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 -982.85726 243.49062 -1226.34788 294.89784 DYNA PROP> 21.69988 -980.98116 251.05449 1.87610 794.85147 DYNA INTERN> 85.23994 120.90776 0.00000 39.32010 30.40548 DYNA EXTERN> -173.29504 -1176.27559 0.00000 -152.65054 0.00000 DYNA PRESS> 0.00000 -529.90098 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 -983.21070 253.32416 -1236.53485 306.80750 DYNA PROP> 20.89876 -980.78449 260.20975 2.42621 212.03102 DYNA INTERN> 83.68088 105.67238 0.00000 37.18722 35.31086 DYNA EXTERN> -157.95729 -1190.61187 0.00000 -149.81703 0.00000 DYNA PRESS> 0.00000 -141.35402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98604 OLD TEMPERATURE - 306.8075 NEW TEMPERATURE - 298.3009 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0012051 VELOCITY : -9.09020590E-15 -2.94313629E-15 1.09243124E-02 ANGULAR MOMENTUM : -43.111305 -27.448422 2.07270246E-10 KINETIC ENERGY : 0.20987032 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.44977 246.08508 -1236.53485 298.04006 DYNA PROP> 20.89876 -988.15949 252.96861 2.29028 211.12030 DYNA INTERN> 83.68088 105.67238 0.00000 37.18722 35.31086 DYNA EXTERN> -157.95729 -1190.61187 0.00000 -149.81703 0.00000 DYNA PRESS> 0.00000 -140.74687 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 -991.01662 267.96493 -1258.98155 324.53932 DYNA PROP> 19.87115 -988.19177 274.32953 2.82485 275.56770 DYNA INTERN> 73.21425 109.09556 0.00000 41.02427 30.29440 DYNA EXTERN> -186.32361 -1174.26021 0.00000 -152.02621 0.00000 DYNA PRESS> 0.00000 -183.71180 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 -990.66731 257.08878 -1247.75609 311.36693 DYNA PROP> 20.73348 -988.11339 263.66306 2.55391 -170.62764 DYNA INTERN> 77.74653 108.93896 0.00000 37.52270 28.18701 DYNA EXTERN> -179.57207 -1170.30020 0.00000 -150.27901 0.00000 DYNA PRESS> 0.00000 113.75176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98906 OLD TEMPERATURE - 311.3669 NEW TEMPERATURE - 304.5940 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0007508 VELOCITY : 4.28585266E-15 -7.88577950E-15 -1.98315798E-04 ANGULAR MOMENTUM : -20.712323 -14.920276 5.90136260E-11 KINETIC ENERGY : 6.91635747E-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> 580600 1161.20000 -996.26097 251.49513 -1247.75609 304.59231 DYNA PROP> 20.73348 -994.06674 258.06642 2.19423 -171.52965 DYNA INTERN> 77.74653 108.93896 0.00000 37.52270 28.18701 DYNA EXTERN> -179.57207 -1170.30020 0.00000 -150.27901 0.00000 DYNA PRESS> 0.00000 114.35310 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 -995.91526 244.27550 -1240.19076 295.84844 DYNA PROP> 21.22212 -993.99756 251.15365 1.91770 147.87281 DYNA INTERN> 80.72258 104.78930 0.00000 39.59599 35.42630 DYNA EXTERN> -166.16673 -1180.79751 0.00000 -153.76070 0.00000 DYNA PRESS> 0.00000 -98.58188 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 -996.24078 236.79373 -1233.03452 286.78707 DYNA PROP> 20.24589 -994.07994 243.29367 2.16085 -159.11578 DYNA INTERN> 70.11720 113.43000 0.00000 44.63538 42.79989 DYNA EXTERN> -159.70631 -1188.91543 0.00000 -155.39524 0.00000 DYNA PRESS> 0.00000 106.07719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.24078 236.79373 -1233.03452 286.78707 DYNA PROP> 20.24589 -995.86480 243.29367 0.37599 -159.11578 DYNA INTERN> 70.11720 113.43000 0.00000 44.63538 42.79989 DYNA EXTERN> -159.70631 -1188.91543 0.00000 -155.39524 0.00000 DYNA PRESS> 0.00000 106.07719 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 -996.42474 256.15575 -1252.58050 310.23692 DYNA PROP> 20.87923 -994.10446 262.73652 2.32028 586.49927 DYNA INTERN> 79.95363 99.02883 0.00000 36.11768 30.40500 DYNA EXTERN> -171.89717 -1169.42456 0.00000 -156.76389 0.00000 DYNA PRESS> 0.00000 -390.99951 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 -996.58847 238.22196 -1234.81043 288.51683 DYNA PROP> 20.55962 -994.09814 244.74512 2.49033 -80.79708 DYNA INTERN> 68.96189 109.18617 0.00000 50.25676 38.58405 DYNA EXTERN> -169.06933 -1184.01622 0.00000 -148.71374 0.00000 DYNA PRESS> 0.00000 53.86472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.90621 247.89477 -1237.80098 300.23182 AVER PROP> 20.93517 -987.63055 254.72625 2.27566 257.83390 AVER INTERN> 78.71320 110.57773 0.00000 42.11231 34.96455 AVER EXTERN> -171.48092 -1180.03293 0.00000 -152.65492 0.00000 AVER PRESS> 0.00000 -171.88927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1162.00000 5.82525 8.89715 9.81542 10.77557 FLUC PROP> 0.70482 5.86521 8.69391 0.44399 266.68570 FLUC INTERN> 6.27481 6.71160 0.00000 4.50883 3.83345 FLUC EXTERN> 7.79920 7.72079 0.00000 2.75296 0.00000 FLUC PRESS> 0.00000 177.79047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88818193E-02 -1.88818193E-02 E AT STEP 0 : -978.18020 -978.18020 CORR. COEFFICIENT : -0.92932958 -0.92932958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.58847 238.22196 -1234.81043 288.51683 DYNA PROP> 20.55962 -997.03749 244.74512 -0.44902 -80.79708 DYNA INTERN> 68.96189 109.18617 0.00000 50.25676 38.58405 DYNA EXTERN> -169.06933 -1184.01622 0.00000 -148.71374 0.00000 DYNA PRESS> 0.00000 53.86472 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 -995.91110 239.57337 -1235.48447 290.15356 DYNA PROP> 21.36930 -994.08807 246.77623 1.82303 450.13411 DYNA INTERN> 84.70425 114.97672 0.00000 33.38938 32.17291 DYNA EXTERN> -171.62547 -1179.29985 0.00000 -149.80241 0.00000 DYNA PRESS> 0.00000 -300.08941 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 -996.15287 240.29237 -1236.44524 291.02436 DYNA PROP> 21.07610 -993.98312 247.06014 2.16975 383.28846 DYNA INTERN> 81.68125 108.56442 0.00000 41.35459 33.30753 DYNA EXTERN> -167.40652 -1181.43244 0.00000 -152.51408 0.00000 DYNA PRESS> 0.00000 -255.52564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.15287 240.29237 -1236.44524 291.02436 DYNA PROP> 21.07610 -991.56514 247.06014 4.58773 383.28846 DYNA INTERN> 81.68125 108.56442 0.00000 41.35459 33.30753 DYNA EXTERN> -167.40652 -1181.43244 0.00000 -152.51408 0.00000 DYNA PRESS> 0.00000 -255.52564 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 -996.19713 248.06264 -1244.25977 300.43514 DYNA PROP> 21.14744 -994.07267 254.77228 2.12446 486.74628 DYNA INTERN> 83.13190 95.90414 0.00000 46.96506 37.68706 DYNA EXTERN> -168.98260 -1185.91410 0.00000 -153.05123 0.00000 DYNA PRESS> 0.00000 -324.49752 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 -997.00727 253.31338 -1250.32065 306.79444 DYNA PROP> 19.67172 -994.01436 259.30018 2.99291 204.04119 DYNA INTERN> 65.70082 115.27783 0.00000 35.74545 33.55078 DYNA EXTERN> -163.74798 -1181.36094 0.00000 -155.48661 0.00000 DYNA PRESS> 0.00000 -136.02746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00727 253.31338 -1250.32065 306.79444 DYNA PROP> 19.67172 -991.71188 259.30018 5.29539 204.04119 DYNA INTERN> 65.70082 115.27783 0.00000 35.74545 33.55078 DYNA EXTERN> -163.74798 -1181.36094 0.00000 -155.48661 0.00000 DYNA PRESS> 0.00000 -136.02746 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 -996.77006 247.04476 -1243.81482 299.20235 DYNA PROP> 20.08705 -994.02924 253.19433 2.74082 876.14021 DYNA INTERN> 72.07714 125.73825 0.00000 35.56837 33.83751 DYNA EXTERN> -174.24898 -1184.72427 0.00000 -152.06284 0.00000 DYNA PRESS> 0.00000 -584.09347 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 -996.45578 246.58346 -1243.03924 298.64366 DYNA PROP> 20.09280 -994.07263 252.84539 2.38314 448.73672 DYNA INTERN> 78.59652 112.45203 0.00000 40.68968 32.95939 DYNA EXTERN> -164.10326 -1192.53864 0.00000 -151.09495 0.00000 DYNA PRESS> 0.00000 -299.15782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.45578 246.58346 -1243.03924 298.64366 DYNA PROP> 20.09280 -996.22718 252.84539 0.22860 448.73672 DYNA INTERN> 78.59652 112.45203 0.00000 40.68968 32.95939 DYNA EXTERN> -164.10326 -1192.53864 0.00000 -151.09495 0.00000 DYNA PRESS> 0.00000 -299.15782 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 -996.09143 237.08373 -1233.17517 287.13829 DYNA PROP> 20.77779 -994.03625 243.70204 2.05519 77.76442 DYNA INTERN> 76.06973 100.91393 0.00000 48.93038 45.23207 DYNA EXTERN> -170.48320 -1183.44441 0.00000 -150.39367 0.00000 DYNA PRESS> 0.00000 -51.84295 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 -996.50608 247.40762 -1243.91371 299.64183 DYNA PROP> 20.57052 -993.96637 253.62115 2.53971 353.41816 DYNA INTERN> 73.33137 101.00722 0.00000 45.87439 34.90549 DYNA EXTERN> -170.32013 -1175.31756 0.00000 -153.39450 0.00000 DYNA PRESS> 0.00000 -235.61211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.50608 247.40762 -1243.91371 299.64183 DYNA PROP> 20.57052 -992.77433 253.62115 3.73175 353.41816 DYNA INTERN> 73.33137 101.00722 0.00000 45.87439 34.90549 DYNA EXTERN> -170.32013 -1175.31756 0.00000 -153.39450 0.00000 DYNA PRESS> 0.00000 -235.61211 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 -997.04198 251.01346 -1248.05545 304.00896 DYNA PROP> 19.33716 -993.91430 256.68341 3.12769 -155.55798 DYNA INTERN> 64.34061 101.18369 0.00000 31.88716 48.47126 DYNA EXTERN> -157.22783 -1184.12745 0.00000 -152.58289 0.00000 DYNA PRESS> 0.00000 103.70532 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 -996.61656 256.48446 -1253.10102 310.63502 DYNA PROP> 19.86334 -993.93859 262.44720 2.67797 595.42203 DYNA INTERN> 76.76542 102.29219 0.00000 38.30330 37.34643 DYNA EXTERN> -167.75791 -1186.75731 0.00000 -153.29312 0.00000 DYNA PRESS> 0.00000 -396.94802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.23398 244.06728 -1240.30126 295.59625 AVER PROP> 20.71690 -994.03091 250.67378 2.20307 244.87170 AVER INTERN> 77.13194 107.75355 0.00000 41.64266 36.39814 AVER EXTERN> -168.62901 -1182.84969 0.00000 -151.74886 0.00000 AVER PRESS> 0.00000 -163.24780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1164.00000 0.34641 8.46997 8.66618 10.25820 FLUC PROP> 0.59312 0.05435 8.26599 0.37303 249.23018 FLUC INTERN> 5.81528 7.49181 0.00000 4.44752 4.09424 FLUC EXTERN> 6.14558 7.12829 0.00000 2.13005 0.00000 FLUC PRESS> 0.00000 166.15345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.66330804E-05 5.66330804E-05 E AT STEP 0 : -994.05926 -994.05926 CORR. COEFFICIENT : 0.30082204 0.30082204 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61656 256.48446 -1253.10102 310.63502 DYNA PROP> 19.86334 -995.13607 262.44720 1.48049 595.42203 DYNA INTERN> 76.76542 102.29219 0.00000 38.30330 37.34643 DYNA EXTERN> -167.75791 -1186.75731 0.00000 -153.29312 0.00000 DYNA PRESS> 0.00000 -396.94802 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 -996.04817 249.85617 -1245.90433 302.60733 DYNA PROP> 20.55175 -993.89890 256.17850 2.14926 402.71179 DYNA INTERN> 78.63636 102.78174 0.00000 36.63473 33.56960 DYNA EXTERN> -165.72823 -1176.36821 0.00000 -155.43032 0.00000 DYNA PRESS> 0.00000 -268.47452 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 -996.05230 239.34484 -1235.39714 289.87678 DYNA PROP> 20.83084 -993.97627 245.83889 2.07603 292.07461 DYNA INTERN> 77.76905 117.65637 0.00000 34.74275 29.00691 DYNA EXTERN> -167.66370 -1168.75654 0.00000 -158.15198 0.00000 DYNA PRESS> 0.00000 -194.71640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.05230 239.34484 -1235.39714 289.87678 DYNA PROP> 20.83084 -993.89987 245.83889 2.15243 292.07461 DYNA INTERN> 77.76905 117.65637 0.00000 34.74275 29.00691 DYNA EXTERN> -167.66370 -1168.75654 0.00000 -158.15198 0.00000 DYNA PRESS> 0.00000 -194.71640 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 -995.61642 225.51250 -1221.12892 273.12407 DYNA PROP> 21.19078 -994.05650 232.35151 1.55991 788.28921 DYNA INTERN> 83.01456 107.04135 0.00000 35.78960 39.63304 DYNA EXTERN> -175.78069 -1152.43461 0.00000 -158.39217 0.00000 DYNA PRESS> 0.00000 -525.52614 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 -996.01504 246.70369 -1242.71873 298.78927 DYNA PROP> 20.68800 -993.92447 253.09398 2.09057 287.39466 DYNA INTERN> 76.43499 111.08054 0.00000 36.73407 39.66187 DYNA EXTERN> -182.91263 -1169.83628 0.00000 -153.88129 0.00000 DYNA PRESS> 0.00000 -191.59644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.01504 246.70369 -1242.71873 298.78927 DYNA PROP> 20.68800 -991.74759 253.09398 4.26745 287.39466 DYNA INTERN> 76.43499 111.08054 0.00000 36.73407 39.66187 DYNA EXTERN> -182.91263 -1169.83628 0.00000 -153.88129 0.00000 DYNA PRESS> 0.00000 -191.59644 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 -996.27328 250.35376 -1246.62704 303.20997 DYNA PROP> 19.93949 -993.82949 256.52035 2.44379 215.87314 DYNA INTERN> 73.28409 119.20800 0.00000 36.73598 34.21615 DYNA EXTERN> -167.24948 -1191.32093 0.00000 -151.50086 0.00000 DYNA PRESS> 0.00000 -143.91543 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 -995.70802 229.00738 -1224.71540 277.35681 DYNA PROP> 20.86444 -993.95665 235.81127 1.75138 233.53145 DYNA INTERN> 75.02199 114.74000 0.00000 43.59484 41.16710 DYNA EXTERN> -177.83099 -1166.28480 0.00000 -155.12354 0.00000 DYNA PRESS> 0.00000 -155.68764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.70802 229.00738 -1224.71540 277.35681 DYNA PROP> 20.86444 -991.69813 235.81127 4.00990 233.53145 DYNA INTERN> 75.02199 114.74000 0.00000 43.59484 41.16710 DYNA EXTERN> -177.83099 -1166.28480 0.00000 -155.12354 0.00000 DYNA PRESS> 0.00000 -155.68764 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 -996.06794 245.81033 -1241.87827 297.70731 DYNA PROP> 21.37594 -993.98786 252.77580 2.08008 507.57650 DYNA INTERN> 83.34589 115.20959 0.00000 40.03956 36.11113 DYNA EXTERN> -181.03959 -1182.66857 0.00000 -152.87629 0.00000 DYNA PRESS> 0.00000 -338.38433 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 -996.30734 250.02485 -1246.33219 302.81162 DYNA PROP> 20.52690 -993.83164 256.61935 2.47569 -367.73615 DYNA INTERN> 67.94378 127.42435 0.00000 41.57683 35.40935 DYNA EXTERN> -173.22994 -1196.86597 0.00000 -148.59059 0.00000 DYNA PRESS> 0.00000 245.15744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.30734 250.02485 -1246.33219 302.81162 DYNA PROP> 20.52690 -994.37594 256.61935 1.93140 -367.73615 DYNA INTERN> 67.94378 127.42435 0.00000 41.57683 35.40935 DYNA EXTERN> -173.22994 -1196.86597 0.00000 -148.59059 0.00000 DYNA PRESS> 0.00000 245.15744 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 -996.07863 247.95314 -1244.03177 300.30251 DYNA PROP> 20.37364 -993.77155 254.46962 2.30708 -8.21674 DYNA INTERN> 72.21505 108.57211 0.00000 48.73785 33.25438 DYNA EXTERN> -177.64304 -1181.93571 0.00000 -147.23241 0.00000 DYNA PRESS> 0.00000 5.47783 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 -996.16105 244.36043 -1240.52148 295.95129 DYNA PROP> 20.09366 -993.74801 250.59345 2.41304 -219.17850 DYNA INTERN> 71.51082 115.57971 0.00000 34.97688 45.09848 DYNA EXTERN> -162.57806 -1198.90801 0.00000 -146.20130 0.00000 DYNA PRESS> 0.00000 146.11900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.08574 243.89234 -1239.97808 295.38438 AVER PROP> 20.37390 -993.91967 250.39245 2.16606 259.97486 AVER INTERN> 75.14258 113.73618 0.00000 40.27863 35.56011 AVER EXTERN> -172.43820 -1179.07490 0.00000 -153.18248 0.00000 AVER PRESS> 0.00000 -173.31657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1166.00000 0.36579 8.44678 8.67111 10.23011 FLUC PROP> 0.63825 0.10576 8.26762 0.39269 296.36962 FLUC INTERN> 5.97823 7.43296 0.00000 4.60618 4.12807 FLUC EXTERN> 7.74200 11.20947 0.00000 3.59307 0.00000 FLUC PRESS> 0.00000 197.57975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64198055E-04 2.64198055E-04 E AT STEP 0 : -994.05191 -994.05191 CORR. COEFFICIENT : 0.72113998 0.72113998 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.16105 244.36043 -1240.52148 295.95129 DYNA PROP> 20.09366 -995.78337 250.59345 0.37767 -219.17850 DYNA INTERN> 71.51082 115.57971 0.00000 34.97688 45.09848 DYNA EXTERN> -162.57806 -1198.90801 0.00000 -146.20130 0.00000 DYNA PRESS> 0.00000 146.11900 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 -995.93989 244.67537 -1240.61526 296.33273 DYNA PROP> 20.84468 -993.75505 251.28867 2.18484 691.77094 DYNA INTERN> 82.32960 111.90362 0.00000 38.04117 41.02588 DYNA EXTERN> -186.73220 -1180.25125 0.00000 -146.93208 0.00000 DYNA PRESS> 0.00000 -461.18062 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 -996.02512 246.90629 -1242.93141 299.03465 DYNA PROP> 21.05919 -993.95672 253.70960 2.06840 427.33747 DYNA INTERN> 77.60663 108.11751 0.00000 37.58513 39.56194 DYNA EXTERN> -174.98110 -1181.74856 0.00000 -149.07296 0.00000 DYNA PRESS> 0.00000 -284.89165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.02512 246.90629 -1242.93141 299.03465 DYNA PROP> 21.05919 -995.38751 253.70960 0.63761 427.33747 DYNA INTERN> 77.60663 108.11751 0.00000 37.58513 39.56194 DYNA EXTERN> -174.98110 -1181.74856 0.00000 -149.07296 0.00000 DYNA PRESS> 0.00000 -284.89165 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 -996.22040 248.38357 -1244.60397 300.82383 DYNA PROP> 20.52903 -993.97055 254.92903 2.24985 -30.80095 DYNA INTERN> 73.45174 105.14469 0.00000 45.25963 42.50117 DYNA EXTERN> -180.89580 -1178.76363 0.00000 -151.30179 0.00000 DYNA PRESS> 0.00000 20.53397 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 -996.47724 258.25176 -1254.72900 312.77545 DYNA PROP> 20.53633 -993.94390 264.52437 2.53334 -93.20465 DYNA INTERN> 75.74611 102.16796 0.00000 35.49450 37.06570 DYNA EXTERN> -162.64517 -1194.59031 0.00000 -147.96779 0.00000 DYNA PRESS> 0.00000 62.13643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47724 258.25176 -1254.72900 312.77545 DYNA PROP> 20.53633 -995.39714 264.52437 1.08009 -93.20465 DYNA INTERN> 75.74611 102.16796 0.00000 35.49450 37.06570 DYNA EXTERN> -162.64517 -1194.59031 0.00000 -147.96779 0.00000 DYNA PRESS> 0.00000 62.13643 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 -995.90107 244.13185 -1240.03293 295.67446 DYNA PROP> 21.33328 -993.93977 250.98833 1.96130 761.39218 DYNA INTERN> 89.49569 109.40354 0.00000 43.10580 37.09003 DYNA EXTERN> -191.88607 -1174.45756 0.00000 -152.78436 0.00000 DYNA PRESS> 0.00000 -507.59479 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 -996.47244 251.52472 -1247.99716 304.62815 DYNA PROP> 20.42706 -993.73957 258.00111 2.73287 -660.93679 DYNA INTERN> 71.28597 101.60923 0.00000 34.62335 35.74068 DYNA EXTERN> -159.12576 -1182.08286 0.00000 -150.04778 0.00000 DYNA PRESS> 0.00000 440.62453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47244 251.52472 -1247.99716 304.62815 DYNA PROP> 20.42706 -994.17758 258.00111 2.29486 -660.93679 DYNA INTERN> 71.28597 101.60923 0.00000 34.62335 35.74068 DYNA EXTERN> -159.12576 -1182.08286 0.00000 -150.04778 0.00000 DYNA PRESS> 0.00000 440.62453 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 -995.98799 246.61191 -1242.59990 298.67812 DYNA PROP> 21.35220 -993.84151 253.45489 2.14648 441.31390 DYNA INTERN> 79.72770 111.34925 0.00000 31.69410 29.30029 DYNA EXTERN> -174.60228 -1170.78179 0.00000 -149.28717 0.00000 DYNA PRESS> 0.00000 -294.20927 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 -996.04557 242.40254 -1238.44812 293.58005 DYNA PROP> 21.03837 -993.79829 249.17476 2.24728 678.26611 DYNA INTERN> 80.20001 107.94667 0.00000 43.83430 38.87392 DYNA EXTERN> -183.24283 -1176.47495 0.00000 -149.58523 0.00000 DYNA PRESS> 0.00000 -452.17741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.04557 242.40254 -1238.44812 293.58005 DYNA PROP> 21.03837 -992.84912 249.17476 3.19646 678.26611 DYNA INTERN> 80.20001 107.94667 0.00000 43.83430 38.87392 DYNA EXTERN> -183.24283 -1176.47495 0.00000 -149.58523 0.00000 DYNA PRESS> 0.00000 -452.17741 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 -996.42095 252.37421 -1248.79516 305.65699 DYNA PROP> 20.27112 -993.76700 258.95582 2.65395 210.63785 DYNA INTERN> 70.90382 107.22656 0.00000 36.69909 42.27510 DYNA EXTERN> -169.65348 -1185.07533 0.00000 -151.17092 0.00000 DYNA PRESS> 0.00000 -140.42523 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 -995.94467 242.38081 -1238.32548 293.55373 DYNA PROP> 21.04601 -994.00208 249.42964 1.94258 133.19035 DYNA INTERN> 81.01901 118.44282 0.00000 33.03340 35.06284 DYNA EXTERN> -160.88285 -1189.22868 0.00000 -155.77202 0.00000 DYNA PRESS> 0.00000 -88.79357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.07410 243.90776 -1239.98186 295.40306 AVER PROP> 20.83440 -993.84376 250.59858 2.23033 241.58538 AVER INTERN> 78.53385 111.12395 0.00000 40.22960 36.86976 AVER EXTERN> -176.75930 -1180.09538 0.00000 -149.88433 0.00000 AVER PRESS> 0.00000 -161.05692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1168.00000 0.38290 9.54042 9.77583 11.55465 FLUC PROP> 0.65970 0.09492 9.32645 0.41042 274.81627 FLUC INTERN> 5.85492 7.27598 0.00000 5.22400 4.39002 FLUC EXTERN> 9.13711 7.02220 0.00000 2.02358 0.00000 FLUC PRESS> 0.00000 183.21085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.54797497E-05 6.54797497E-05 E AT STEP 0 : -993.87654 -993.87654 CORR. COEFFICIENT : 0.19913921 0.19913921 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.94467 242.38081 -1238.32548 293.55373 DYNA PROP> 21.04601 -994.07186 249.42964 1.87281 133.19035 DYNA INTERN> 81.01901 118.44282 0.00000 33.03340 35.06284 DYNA EXTERN> -160.88285 -1189.22868 0.00000 -155.77202 0.00000 DYNA PRESS> 0.00000 -88.79357 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 -995.45017 231.32759 -1226.77776 280.16688 DYNA PROP> 21.74711 -993.99216 238.70767 1.45801 629.69274 DYNA INTERN> 85.39287 110.31021 0.00000 47.14619 33.25358 DYNA EXTERN> -170.82484 -1176.53947 0.00000 -155.51632 0.00000 DYNA PRESS> 0.00000 -419.79516 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 -996.53350 239.46370 -1235.99720 290.02074 DYNA PROP> 19.99078 -993.88702 245.58573 2.64649 445.70232 DYNA INTERN> 77.36766 108.74135 0.00000 43.67360 39.97292 DYNA EXTERN> -184.26376 -1168.54413 0.00000 -152.94485 0.00000 DYNA PRESS> 0.00000 -297.13488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.53350 239.46370 -1235.99720 290.02074 DYNA PROP> 19.99078 -994.34095 245.58573 2.19255 445.70232 DYNA INTERN> 77.36766 108.74135 0.00000 43.67360 39.97292 DYNA EXTERN> -184.26376 -1168.54413 0.00000 -152.94485 0.00000 DYNA PRESS> 0.00000 -297.13488 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 -995.98867 247.20228 -1243.19095 299.39313 DYNA PROP> 20.52646 -993.91922 253.87350 2.06946 411.30681 DYNA INTERN> 82.10830 102.14651 0.00000 42.16037 41.26405 DYNA EXTERN> -183.08451 -1177.12476 0.00000 -150.66092 0.00000 DYNA PRESS> 0.00000 -274.20454 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 -996.11395 258.38580 -1254.49975 312.93778 DYNA PROP> 20.30336 -993.77803 264.86809 2.33592 318.16044 DYNA INTERN> 69.34639 118.25909 0.00000 37.08101 30.69230 DYNA EXTERN> -167.99694 -1194.96250 0.00000 -146.91910 0.00000 DYNA PRESS> 0.00000 -212.10696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.11395 258.38580 -1254.49975 312.93778 DYNA PROP> 20.30336 -996.78221 264.86809 -0.66826 318.16044 DYNA INTERN> 69.34639 118.25909 0.00000 37.08101 30.69230 DYNA EXTERN> -167.99694 -1194.96250 0.00000 -146.91910 0.00000 DYNA PRESS> 0.00000 -212.10696 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 -996.08821 245.39093 -1241.47915 297.19936 DYNA PROP> 20.03731 -993.67396 251.84456 2.41426 93.96391 DYNA INTERN> 70.46411 107.11736 0.00000 44.53145 40.53545 DYNA EXTERN> -185.09705 -1170.34389 0.00000 -148.68658 0.00000 DYNA PRESS> 0.00000 -62.64260 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 -995.63843 236.69219 -1232.33062 286.66409 DYNA PROP> 20.91555 -993.88878 243.56095 1.74965 -86.51361 DYNA INTERN> 73.07902 108.33302 0.00000 48.92695 39.55485 DYNA EXTERN> -176.00373 -1173.03116 0.00000 -153.18958 0.00000 DYNA PRESS> 0.00000 57.67574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.63843 236.69219 -1232.33062 286.66409 DYNA PROP> 20.91555 -994.63425 243.56095 1.00418 -86.51361 DYNA INTERN> 73.07902 108.33302 0.00000 48.92695 39.55485 DYNA EXTERN> -176.00373 -1173.03116 0.00000 -153.18958 0.00000 DYNA PRESS> 0.00000 57.67574 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 -996.00385 251.54514 -1247.54899 304.65288 DYNA PROP> 20.50457 -994.00322 258.16060 2.00063 684.08901 DYNA INTERN> 77.80709 109.66128 0.00000 32.88392 41.26530 DYNA EXTERN> -185.59181 -1164.32965 0.00000 -159.24513 0.00000 DYNA PRESS> 0.00000 -456.05934 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 -996.39155 252.32985 -1248.72140 305.60326 DYNA PROP> 20.79263 -994.02656 258.67465 2.36499 238.06718 DYNA INTERN> 76.24173 106.00568 0.00000 39.37165 40.26554 DYNA EXTERN> -171.37004 -1183.70389 0.00000 -155.53207 0.00000 DYNA PRESS> 0.00000 -158.71146 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> 584800 1169.60000 -996.39155 252.32985 -1248.72140 305.60326 DYNA PROP> 20.79263 -993.95667 258.67465 2.43488 238.06718 DYNA INTERN> 76.24173 106.00568 0.00000 39.37165 40.26554 DYNA EXTERN> -171.37004 -1183.70389 0.00000 -155.53207 0.00000 DYNA PRESS> 0.00000 -158.71146 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 -995.70292 237.85240 -1233.55532 288.06925 DYNA PROP> 21.97711 -993.95210 244.83893 1.75082 47.21374 DYNA INTERN> 76.58439 112.05827 0.00000 39.10360 40.42383 DYNA EXTERN> -170.49946 -1177.36594 0.00000 -153.86002 0.00000 DYNA PRESS> 0.00000 -31.47583 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 -996.77905 252.01771 -1248.79676 305.22522 DYNA PROP> 19.97470 -993.95058 258.18007 2.82847 500.38122 DYNA INTERN> 80.12561 99.62836 0.00000 44.52336 30.86444 DYNA EXTERN> -181.83613 -1166.55360 0.00000 -155.54880 0.00000 DYNA PRESS> 0.00000 -333.58748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.09402 243.01910 -1239.11312 294.32677 AVER PROP> 20.63304 -993.90350 249.58869 2.19052 257.51040 AVER INTERN> 76.35154 110.53454 0.00000 42.95021 37.15568 AVER EXTERN> -176.97032 -1175.97904 0.00000 -153.15574 0.00000 AVER PRESS> 0.00000 -171.67360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1170.00000 0.34366 8.11661 8.32375 9.83023 FLUC PROP> 0.60960 0.10352 7.91991 0.36002 260.13803 FLUC INTERN> 5.83315 6.62496 0.00000 4.53628 4.25480 FLUC EXTERN> 6.66392 7.63345 0.00000 3.10126 0.00000 FLUC PRESS> 0.00000 173.42536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.47228994E-05 -8.47228994E-05 E AT STEP 0 : -993.86110 -993.86110 CORR. COEFFICIENT : -0.23626377 -0.23626377 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.77905 252.01771 -1248.79676 305.22522 DYNA PROP> 19.97470 -994.94156 258.18007 1.83749 500.38122 DYNA INTERN> 80.12561 99.62836 0.00000 44.52336 30.86444 DYNA EXTERN> -181.83613 -1166.55360 0.00000 -155.54880 0.00000 DYNA PRESS> 0.00000 -333.58748 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 -996.31406 254.46071 -1250.77477 308.18401 DYNA PROP> 20.59823 -993.89609 260.99786 2.41797 -28.12984 DYNA INTERN> 71.13302 105.71463 0.00000 49.02129 30.30278 DYNA EXTERN> -186.50907 -1169.80371 0.00000 -150.63372 0.00000 DYNA PRESS> 0.00000 18.75323 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 -996.35754 260.51332 -1256.87086 315.51448 DYNA PROP> 20.03227 -993.71684 266.78255 2.64069 197.65315 DYNA INTERN> 73.28434 97.93697 0.00000 41.06946 37.34240 DYNA EXTERN> -173.46495 -1187.40802 0.00000 -145.63105 0.00000 DYNA PRESS> 0.00000 -131.76877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.35754 260.51332 -1256.87086 315.51448 DYNA PROP> 20.03227 -992.93009 266.78255 3.42745 197.65315 DYNA INTERN> 73.28434 97.93697 0.00000 41.06946 37.34240 DYNA EXTERN> -173.46495 -1187.40802 0.00000 -145.63105 0.00000 DYNA PRESS> 0.00000 -131.76877 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 -996.48701 244.64369 -1241.13070 296.29436 DYNA PROP> 20.45784 -993.84363 250.90275 2.64338 424.30852 DYNA INTERN> 75.50012 109.42482 0.00000 38.95681 33.99017 DYNA EXTERN> -182.17095 -1171.24119 0.00000 -145.59048 0.00000 DYNA PRESS> 0.00000 -282.87235 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 -996.04500 246.27996 -1242.32495 298.27608 DYNA PROP> 20.86717 -993.87616 253.03927 2.16884 633.17603 DYNA INTERN> 73.20347 105.80020 0.00000 47.31778 37.78984 DYNA EXTERN> -170.60795 -1186.72977 0.00000 -149.09852 0.00000 DYNA PRESS> 0.00000 -422.11735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.04500 246.27996 -1242.32495 298.27608 DYNA PROP> 20.86717 -993.45143 253.03927 2.59356 633.17603 DYNA INTERN> 73.20347 105.80020 0.00000 47.31778 37.78984 DYNA EXTERN> -170.60795 -1186.72977 0.00000 -149.09852 0.00000 DYNA PRESS> 0.00000 -422.11735 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 -995.95136 242.86330 -1238.81466 294.13808 DYNA PROP> 21.21139 -993.81387 249.64391 2.13748 555.57752 DYNA INTERN> 79.81438 100.24295 0.00000 42.36223 42.10500 DYNA EXTERN> -171.70408 -1183.49136 0.00000 -148.14377 0.00000 DYNA PRESS> 0.00000 -370.38501 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 -996.20341 253.58049 -1249.78389 307.11795 DYNA PROP> 20.59926 -993.81705 260.07826 2.38636 130.70692 DYNA INTERN> 75.02247 100.48013 0.00000 48.11419 36.19947 DYNA EXTERN> -171.88714 -1192.26348 0.00000 -145.44952 0.00000 DYNA PRESS> 0.00000 -87.13795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.20341 253.58049 -1249.78389 307.11795 DYNA PROP> 20.59926 -994.17617 260.07826 2.02723 130.70692 DYNA INTERN> 75.02247 100.48013 0.00000 48.11419 36.19947 DYNA EXTERN> -171.88714 -1192.26348 0.00000 -145.44952 0.00000 DYNA PRESS> 0.00000 -87.13795 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 -996.41724 245.94664 -1242.36388 297.87239 DYNA PROP> 20.55480 -993.84102 252.29832 2.57622 273.17578 DYNA INTERN> 76.49772 126.02435 0.00000 33.69605 33.03274 DYNA EXTERN> -186.88881 -1175.87427 0.00000 -148.85165 0.00000 DYNA PRESS> 0.00000 -182.11719 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 -995.98770 243.75758 -1239.74527 295.22116 DYNA PROP> 21.75536 -994.01838 250.84757 1.96931 637.45102 DYNA INTERN> 84.16019 105.77757 0.00000 34.78941 40.21657 DYNA EXTERN> -185.00642 -1168.79980 0.00000 -150.88280 0.00000 DYNA PRESS> 0.00000 -424.96735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.98770 243.75758 -1239.74527 295.22116 DYNA PROP> 21.75536 -993.06503 250.84757 2.92267 637.45102 DYNA INTERN> 84.16019 105.77757 0.00000 34.78941 40.21657 DYNA EXTERN> -185.00642 -1168.79980 0.00000 -150.88280 0.00000 DYNA PRESS> 0.00000 -424.96735 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 -997.31183 252.66304 -1249.97487 306.00680 DYNA PROP> 19.43845 -993.88100 258.37600 3.43083 -9.11305 DYNA INTERN> 73.97096 106.35145 0.00000 39.66552 28.39364 DYNA EXTERN> -170.45172 -1177.57193 0.00000 -150.33279 0.00000 DYNA PRESS> 0.00000 6.07536 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 -996.22633 237.35640 -1233.58273 287.46853 DYNA PROP> 20.89775 -993.85374 244.05238 2.37259 228.28551 DYNA INTERN> 77.32613 115.49815 0.00000 47.24346 38.27588 DYNA EXTERN> -176.78828 -1183.50485 0.00000 -151.63322 0.00000 DYNA PRESS> 0.00000 -152.19034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.12105 243.49192 -1239.61297 294.89942 AVER PROP> 20.91781 -993.88272 250.20748 2.23833 250.85951 AVER INTERN> 77.85921 109.97515 0.00000 41.27047 36.46479 AVER EXTERN> -175.47169 -1181.19044 0.00000 -148.52047 0.00000 AVER PRESS> 0.00000 -167.23967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1172.00000 0.38184 8.25583 8.49255 9.99885 FLUC PROP> 0.63634 0.08539 8.02201 0.40394 246.53425 FLUC INTERN> 6.09944 7.81365 0.00000 4.71945 4.33690 FLUC EXTERN> 6.72776 7.50233 0.00000 2.66795 0.00000 FLUC PRESS> 0.00000 164.35617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.01588729E-05 -8.01588729E-05 E AT STEP 0 : -993.84260 -993.84260 CORR. COEFFICIENT : -0.27098528 -0.27098528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.22633 237.35640 -1233.58273 287.46853 DYNA PROP> 20.89775 -993.68704 244.05238 2.53929 228.28551 DYNA INTERN> 77.32613 115.49815 0.00000 47.24346 38.27588 DYNA EXTERN> -176.78828 -1183.50485 0.00000 -151.63322 0.00000 DYNA PRESS> 0.00000 -152.19034 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 -995.99750 244.16663 -1240.16413 295.71658 DYNA PROP> 21.45229 -993.89732 251.19476 2.10018 1068.72153 DYNA INTERN> 81.32722 109.88227 0.00000 45.92339 39.03508 DYNA EXTERN> -176.59789 -1188.00271 0.00000 -151.73148 0.00000 DYNA PRESS> 0.00000 -712.48102 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 -996.32319 255.64772 -1251.97091 309.62162 DYNA PROP> 20.81952 -993.88443 262.31533 2.43876 529.66051 DYNA INTERN> 72.22371 101.52430 0.00000 44.68269 38.50255 DYNA EXTERN> -171.03236 -1187.08389 0.00000 -150.78790 0.00000 DYNA PRESS> 0.00000 -353.10701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.32319 255.64772 -1251.97091 309.62162 DYNA PROP> 20.81952 -995.34620 262.31533 0.97699 529.66051 DYNA INTERN> 72.22371 101.52430 0.00000 44.68269 38.50255 DYNA EXTERN> -171.03236 -1187.08389 0.00000 -150.78790 0.00000 DYNA PRESS> 0.00000 -353.10701 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 -995.59270 229.56022 -1225.15291 278.02637 DYNA PROP> 21.21282 -993.91574 236.99500 1.67696 315.27939 DYNA INTERN> 80.85694 123.49206 0.00000 46.87259 37.20874 DYNA EXTERN> -173.96815 -1187.11057 0.00000 -152.50452 0.00000 DYNA PRESS> 0.00000 -210.18626 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 -996.33842 242.04082 -1238.37924 293.14195 DYNA PROP> 20.21845 -993.84682 248.71801 2.49160 615.09293 DYNA INTERN> 78.23021 119.03241 0.00000 50.79639 28.46322 DYNA EXTERN> -173.53263 -1186.91624 0.00000 -154.45260 0.00000 DYNA PRESS> 0.00000 -410.06195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.33842 242.04082 -1238.37924 293.14195 DYNA PROP> 20.21845 -994.35260 248.71801 1.98582 615.09293 DYNA INTERN> 78.23021 119.03241 0.00000 50.79639 28.46322 DYNA EXTERN> -173.53263 -1186.91624 0.00000 -154.45260 0.00000 DYNA PRESS> 0.00000 -410.06195 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 -996.08166 233.31837 -1229.40003 282.57797 DYNA PROP> 21.37767 -993.92486 240.25381 2.15681 252.27558 DYNA INTERN> 83.32537 106.83438 0.00000 41.77437 37.99477 DYNA EXTERN> -173.33902 -1172.87456 0.00000 -153.11534 0.00000 DYNA PRESS> 0.00000 -168.18372 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 -995.75076 237.02010 -1232.77086 287.06122 DYNA PROP> 22.04166 -993.83353 244.14485 1.91723 478.64203 DYNA INTERN> 86.25131 103.53249 0.00000 45.13406 45.11570 DYNA EXTERN> -170.68258 -1190.29106 0.00000 -151.83077 0.00000 DYNA PRESS> 0.00000 -319.09469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.75076 237.02010 -1232.77086 287.06122 DYNA PROP> 22.04166 -993.31533 244.14485 2.43543 478.64203 DYNA INTERN> 86.25131 103.53249 0.00000 45.13406 45.11570 DYNA EXTERN> -170.68258 -1190.29106 0.00000 -151.83077 0.00000 DYNA PRESS> 0.00000 -319.09469 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 -996.67448 247.85799 -1244.53246 300.18728 DYNA PROP> 20.62703 -993.90634 254.14000 2.76813 366.27033 DYNA INTERN> 74.42227 118.39681 0.00000 36.81414 40.58894 DYNA EXTERN> -174.87243 -1186.07538 0.00000 -153.80681 0.00000 DYNA PRESS> 0.00000 -244.18022 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 -995.70676 236.97351 -1232.68026 287.00480 DYNA PROP> 21.52007 -993.96433 244.16536 1.74242 47.77493 DYNA INTERN> 78.34924 109.63706 0.00000 47.79009 39.50852 DYNA EXTERN> -171.16713 -1184.79280 0.00000 -152.00525 0.00000 DYNA PRESS> 0.00000 -31.84995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04110 OLD TEMPERATURE - 287.0048 NEW TEMPERATURE - 311.0804 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.5001019 VELOCITY : 5.15571266E-15 2.55392942E-14 -1.06215618E-02 ANGULAR MOMENTUM : -34.062551 273.75338 2.88711884E-10 KINETIC ENERGY : 0.19839904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -976.23369 256.44657 -1232.68026 310.58914 DYNA PROP> 21.52007 -973.83279 263.64173 2.40090 49.82382 DYNA INTERN> 78.34924 109.63706 0.00000 47.79009 39.50852 DYNA EXTERN> -171.16713 -1184.79280 0.00000 -152.00525 0.00000 DYNA PRESS> 0.00000 -33.21588 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 -976.32110 249.67143 -1225.99253 302.38359 DYNA PROP> 21.37913 -974.02439 256.69820 2.29671 584.89093 DYNA INTERN> 84.32870 118.07846 0.00000 33.71666 33.41032 DYNA EXTERN> -172.31421 -1172.37822 0.00000 -150.83424 0.00000 DYNA PRESS> 0.00000 -389.92729 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 -975.54668 250.81422 -1226.36090 303.76765 DYNA PROP> 21.91614 -974.00852 258.73149 1.53816 469.05428 DYNA INTERN> 89.12038 121.14089 0.00000 41.57896 27.98975 DYNA EXTERN> -170.24678 -1185.02488 0.00000 -150.91920 0.00000 DYNA PRESS> 0.00000 -312.70285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.18098 245.04626 -1237.22725 296.78192 AVER PROP> 21.07739 -989.89819 251.89451 2.28279 246.02941 AVER INTERN> 78.22140 109.85624 0.00000 43.69129 37.23757 AVER EXTERN> -173.37806 -1180.90639 0.00000 -151.94930 0.00000 AVER PRESS> 0.00000 -164.01961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1174.00000 7.91933 10.20073 9.23367 12.35438 FLUC PROP> 0.68360 7.93859 10.05212 0.44246 248.76028 FLUC INTERN> 6.11627 7.21097 0.00000 4.68669 4.65593 FLUC EXTERN> 6.04504 7.76432 0.00000 1.29609 0.00000 FLUC PRESS> 0.00000 165.84018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90381488E-02 1.90381488E-02 E AT STEP 0 : -999.42678 -999.42678 CORR. COEFFICIENT : 0.69229374 0.69229374 VELOCITIES HAVE BEEN SCALED - 0.96746 OLD TEMPERATURE - 303.7676 NEW TEMPERATURE - 284.3213 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.5144613 VELOCITY : 5.73942828E-15 -7.21923511E-15 -3.73007615E-03 ANGULAR MOMENTUM : 40.555432 42.212781 7.95809078E-13 KINETIC ENERGY : 2.44679849E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.63446 234.72644 -1226.36090 284.28331 DYNA PROP> 21.91614 -988.99384 242.64026 2.64062 467.65676 DYNA INTERN> 89.12038 121.14089 0.00000 41.57896 27.98975 DYNA EXTERN> -170.24678 -1185.02488 0.00000 -150.91920 0.00000 DYNA PRESS> 0.00000 -311.77117 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 -992.65286 248.00314 -1240.65600 300.36308 DYNA PROP> 20.76310 -990.23290 254.67677 2.41996 282.34200 DYNA INTERN> 77.02024 117.02323 0.00000 42.77071 40.94405 DYNA EXTERN> -180.47410 -1189.42165 0.00000 -148.51848 0.00000 DYNA PRESS> 0.00000 -188.22800 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 -992.22574 248.85028 -1241.07602 301.38907 DYNA PROP> 21.20639 -990.30006 255.79070 1.92568 464.37293 DYNA INTERN> 76.15114 116.58787 0.00000 46.40033 30.46236 DYNA EXTERN> -186.07892 -1176.20814 0.00000 -148.39065 0.00000 DYNA PRESS> 0.00000 -309.58195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.22574 248.85028 -1241.07602 301.38907 DYNA PROP> 21.20639 -989.76707 255.79070 2.45867 464.37293 DYNA INTERN> 76.15114 116.58787 0.00000 46.40033 30.46236 DYNA EXTERN> -186.07892 -1176.20814 0.00000 -148.39065 0.00000 DYNA PRESS> 0.00000 -309.58195 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 -992.27506 251.16778 -1243.44284 304.19586 DYNA PROP> 21.80483 -990.37569 258.38064 1.89936 685.71001 DYNA INTERN> 91.59304 107.47998 0.00000 41.04647 34.11207 DYNA EXTERN> -184.41378 -1182.71757 0.00000 -150.54305 0.00000 DYNA PRESS> 0.00000 -457.14001 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 -992.49732 246.94197 -1239.43929 299.07787 DYNA PROP> 21.13974 -990.29780 253.95933 2.19951 115.31298 DYNA INTERN> 78.70527 119.11546 0.00000 33.23289 38.64816 DYNA EXTERN> -165.19251 -1196.94679 0.00000 -147.00178 0.00000 DYNA PRESS> 0.00000 -76.87532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587400 1174.80000 -992.49732 246.94197 -1239.43929 299.07787 DYNA PROP> 21.13974 -989.31527 253.95933 3.18205 115.31298 DYNA INTERN> 78.70527 119.11546 0.00000 33.23289 38.64816 DYNA EXTERN> -165.19251 -1196.94679 0.00000 -147.00178 0.00000 DYNA PRESS> 0.00000 -76.87532 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 -992.93397 257.84331 -1250.77727 312.28076 DYNA PROP> 20.91294 -990.28960 264.39257 2.64437 469.31380 DYNA INTERN> 76.89623 108.17275 0.00000 43.82991 36.81196 DYNA EXTERN> -184.99081 -1185.72388 0.00000 -145.77343 0.00000 DYNA PRESS> 0.00000 -312.87587 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 -992.69073 233.89518 -1226.58591 283.27656 DYNA PROP> 20.62672 -990.27596 240.54387 2.41477 432.74464 DYNA INTERN> 74.03150 123.34534 0.00000 47.66879 34.59187 DYNA EXTERN> -173.66484 -1186.95107 0.00000 -145.60751 0.00000 DYNA PRESS> 0.00000 -288.49642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69073 233.89518 -1226.58591 283.27656 DYNA PROP> 20.62672 -990.90659 240.54387 1.78414 432.74464 DYNA INTERN> 74.03150 123.34534 0.00000 47.66879 34.59187 DYNA EXTERN> -173.66484 -1186.95107 0.00000 -145.60751 0.00000 DYNA PRESS> 0.00000 -288.49642 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 -992.05398 234.08012 -1226.13409 283.50054 DYNA PROP> 21.46913 -990.44017 241.21089 1.61381 894.74518 DYNA INTERN> 88.71832 102.08310 0.00000 48.69633 43.78996 DYNA EXTERN> -183.91619 -1174.00716 0.00000 -151.49846 0.00000 DYNA PRESS> 0.00000 -596.49679 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 -992.69645 260.55264 -1253.24910 315.56210 DYNA PROP> 20.52661 -990.22136 266.86705 2.47510 145.19623 DYNA INTERN> 73.51217 119.04125 0.00000 41.42391 28.67901 DYNA EXTERN> -177.56937 -1192.16047 0.00000 -146.17560 0.00000 DYNA PRESS> 0.00000 -96.79749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.69645 260.55264 -1253.24910 315.56210 DYNA PROP> 20.52661 -989.59395 266.86705 3.10250 145.19623 DYNA INTERN> 73.51217 119.04125 0.00000 41.42391 28.67901 DYNA EXTERN> -177.56937 -1192.16047 0.00000 -146.17560 0.00000 DYNA PRESS> 0.00000 -96.79749 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 -992.69306 253.59334 -1246.28640 307.13351 DYNA PROP> 20.96408 -990.28402 260.22952 2.40904 517.82861 DYNA INTERN> 78.53390 102.26800 0.00000 42.80446 37.95497 DYNA EXTERN> -183.59717 -1177.33260 0.00000 -146.91798 0.00000 DYNA PRESS> 0.00000 -345.21907 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 -992.57884 232.77596 -1225.35479 281.92103 DYNA PROP> 20.99616 -990.22533 239.37477 2.35351 86.35029 DYNA INTERN> 76.94924 115.52246 0.00000 42.86668 40.75718 DYNA EXTERN> -170.52692 -1186.86432 0.00000 -144.05912 0.00000 DYNA PRESS> 0.00000 -57.56686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.54847 245.57452 -1238.12299 297.42170 AVER PROP> 20.94259 -990.29609 252.33464 2.25238 255.69615 AVER INTERN> 78.97649 113.60664 0.00000 41.89358 36.47589 AVER EXTERN> -175.33358 -1186.31842 0.00000 -147.42358 0.00000 AVER PRESS> 0.00000 -170.46410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1176.00000 0.38222 8.92292 9.15506 10.80679 FLUC PROP> 0.63042 0.06741 8.70739 0.41122 248.33080 FLUC INTERN> 6.21237 7.38315 0.00000 4.10346 4.14539 FLUC EXTERN> 7.71319 6.79537 0.00000 2.07549 0.00000 FLUC PRESS> 0.00000 165.55386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.18788377E-05 3.18788377E-05 E AT STEP 0 : -990.31204 -990.31204 CORR. COEFFICIENT : 0.13652291 0.13652291 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.57884 232.77596 -1225.35479 281.92103 DYNA PROP> 20.99616 -992.77949 239.37477 -0.20065 86.35029 DYNA INTERN> 76.94924 115.52246 0.00000 42.86668 40.75718 DYNA EXTERN> -170.52692 -1186.86432 0.00000 -144.05912 0.00000 DYNA PRESS> 0.00000 -57.56686 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 -992.99479 273.82350 -1266.81829 331.63478 DYNA PROP> 19.89086 -990.13194 280.04045 2.86285 -125.16833 DYNA INTERN> 63.09992 106.67443 0.00000 45.73330 35.23748 DYNA EXTERN> -186.24202 -1186.28701 0.00000 -145.03439 0.00000 DYNA PRESS> 0.00000 83.44555 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 -992.88461 255.99721 -1248.88182 310.04490 DYNA PROP> 20.72494 -990.24155 262.50998 2.64306 232.00290 DYNA INTERN> 73.09702 130.90179 0.00000 33.44294 32.69943 DYNA EXTERN> -185.08735 -1187.75720 0.00000 -146.17846 0.00000 DYNA PRESS> 0.00000 -154.66860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99021 OLD TEMPERATURE - 310.0449 NEW TEMPERATURE - 304.0020 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.2917867 VELOCITY : -1.40154169E-14 7.99703332E-15 -1.76006988E-02 ANGULAR MOMENTUM : 115.32850 119.30534 1.53815601E-10 KINETIC ENERGY : 0.54478185 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47573 250.40610 -1248.88182 303.27336 DYNA PROP> 20.72494 -996.30607 256.91817 2.16966 231.53806 DYNA INTERN> 73.09702 130.90179 0.00000 33.44294 32.69943 DYNA EXTERN> -185.08735 -1187.75720 0.00000 -146.17846 0.00000 DYNA PRESS> 0.00000 -154.35870 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 -998.17932 244.59317 -1242.77249 296.23317 DYNA PROP> 20.99546 -995.93109 251.21883 2.24823 385.52031 DYNA INTERN> 84.64541 108.01997 0.00000 41.50533 33.17520 DYNA EXTERN> -181.20891 -1180.40564 0.00000 -148.50385 0.00000 DYNA PRESS> 0.00000 -257.01354 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 -998.13506 247.87988 -1246.01494 300.21379 DYNA PROP> 20.88536 -995.79782 254.47139 2.33724 65.90716 DYNA INTERN> 73.98511 107.71190 0.00000 40.06734 39.45692 DYNA EXTERN> -158.57051 -1202.00565 0.00000 -146.66006 0.00000 DYNA PRESS> 0.00000 -43.93811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13506 247.87988 -1246.01494 300.21379 DYNA PROP> 20.88536 -994.45036 254.47139 3.68469 65.90716 DYNA INTERN> 73.98511 107.71190 0.00000 40.06734 39.45692 DYNA EXTERN> -158.57051 -1202.00565 0.00000 -146.66006 0.00000 DYNA PRESS> 0.00000 -43.93811 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 -997.59490 233.40700 -1231.00190 282.68531 DYNA PROP> 21.54971 -995.88930 240.59091 1.70560 188.69190 DYNA INTERN> 78.67037 110.53850 0.00000 42.96422 43.92406 DYNA EXTERN> -185.94489 -1169.95621 0.00000 -151.19796 0.00000 DYNA PRESS> 0.00000 -125.79460 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 -998.19730 227.95906 -1226.15636 276.08717 DYNA PROP> 20.90577 -995.94130 234.68219 2.25600 403.45324 DYNA INTERN> 81.18600 124.94296 0.00000 38.90290 34.56822 DYNA EXTERN> -165.32902 -1183.77165 0.00000 -156.65577 0.00000 DYNA PRESS> 0.00000 -268.96882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19730 227.95906 -1226.15636 276.08717 DYNA PROP> 20.90577 -995.76503 234.68219 2.43228 403.45324 DYNA INTERN> 81.18600 124.94296 0.00000 38.90290 34.56822 DYNA EXTERN> -165.32902 -1183.77165 0.00000 -156.65577 0.00000 DYNA PRESS> 0.00000 -268.96882 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 -998.28215 265.25151 -1263.53365 321.25302 DYNA PROP> 20.85058 -996.16267 271.99150 2.11948 215.12400 DYNA INTERN> 77.22595 92.66190 0.00000 34.24963 29.58642 DYNA EXTERN> -169.40333 -1168.19683 0.00000 -159.65740 0.00000 DYNA PRESS> 0.00000 -143.41600 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 -998.49929 252.37521 -1250.87450 305.65820 DYNA PROP> 20.03390 -996.02239 258.80139 2.47691 219.21312 DYNA INTERN> 79.10777 112.83156 0.00000 40.84726 26.56844 DYNA EXTERN> -173.78410 -1180.60709 0.00000 -155.83834 0.00000 DYNA PRESS> 0.00000 -146.14208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49929 252.37521 -1250.87450 305.65820 DYNA PROP> 20.03390 -996.31239 258.80139 2.18690 219.21312 DYNA INTERN> 79.10777 112.83156 0.00000 40.84726 26.56844 DYNA EXTERN> -173.78410 -1180.60709 0.00000 -155.83834 0.00000 DYNA PRESS> 0.00000 -146.14208 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 -998.55049 254.37460 -1252.92510 308.07972 DYNA PROP> 20.52128 -996.06328 260.82018 2.48722 542.40226 DYNA INTERN> 75.98496 106.11412 0.00000 40.70919 29.72771 DYNA EXTERN> -178.85823 -1173.48071 0.00000 -153.12213 0.00000 DYNA PRESS> 0.00000 -361.60151 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 -998.04617 250.02457 -1248.07074 302.81128 DYNA PROP> 21.44639 -996.01329 257.03079 2.03288 331.64796 DYNA INTERN> 76.39528 97.43358 0.00000 33.63491 45.73971 DYNA EXTERN> -172.83274 -1174.25713 0.00000 -154.18435 0.00000 DYNA PRESS> 0.00000 -221.09864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.06591 245.14211 -1242.20802 296.89801 AVER PROP> 20.85910 -994.82501 251.86319 2.24090 242.68628 AVER INTERN> 78.87168 112.91145 0.00000 38.79589 35.75000 AVER EXTERN> -175.00822 -1182.40035 0.00000 -151.12847 0.00000 AVER PRESS> 0.00000 -161.79085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1178.00000 2.32869 8.91227 8.79404 10.79388 FLUC PROP> 0.60129 2.32154 8.71836 0.39727 274.01394 FLUC INTERN> 5.93618 7.91586 0.00000 4.13269 4.06239 FLUC EXTERN> 7.39265 10.12624 0.00000 5.05677 0.00000 FLUC PRESS> 0.00000 182.67596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.74666882E-03 -5.74666882E-03 E AT STEP 0 : -991.94880 -991.94880 CORR. COEFFICIENT : -0.71457658 -0.71457658 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04617 250.02457 -1248.07074 302.81128 DYNA PROP> 21.44639 -995.95529 257.03079 2.09088 331.64796 DYNA INTERN> 76.39528 97.43358 0.00000 33.63491 45.73971 DYNA EXTERN> -172.83274 -1174.25713 0.00000 -154.18435 0.00000 DYNA PRESS> 0.00000 -221.09864 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 -998.33369 243.48992 -1241.82361 294.89700 DYNA PROP> 20.53606 -995.94994 250.16143 2.38375 -92.70310 DYNA INTERN> 71.88491 112.27014 0.00000 42.06473 37.77269 DYNA EXTERN> -162.02854 -1188.60224 0.00000 -155.18530 0.00000 DYNA PRESS> 0.00000 61.80207 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 -998.07461 250.89063 -1248.96524 303.86018 DYNA PROP> 21.42247 -996.02472 257.90928 2.04990 261.13699 DYNA INTERN> 82.83732 106.72945 0.00000 31.41511 35.75621 DYNA EXTERN> -168.49921 -1180.41491 0.00000 -156.78921 0.00000 DYNA PRESS> 0.00000 -174.09133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.07461 250.89063 -1248.96524 303.86018 DYNA PROP> 21.42247 -996.94740 257.90928 1.12721 261.13699 DYNA INTERN> 82.83732 106.72945 0.00000 31.41511 35.75621 DYNA EXTERN> -168.49921 -1180.41491 0.00000 -156.78921 0.00000 DYNA PRESS> 0.00000 -174.09133 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 -998.64368 243.83092 -1242.47460 295.30999 DYNA PROP> 20.46953 -996.00307 250.26061 2.64060 567.51192 DYNA INTERN> 71.64498 120.47071 0.00000 42.17853 35.88800 DYNA EXTERN> -176.83188 -1179.97201 0.00000 -155.85292 0.00000 DYNA PRESS> 0.00000 -378.34128 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 -998.11079 249.58561 -1247.69640 302.27964 DYNA PROP> 21.03148 -995.93200 256.32040 2.17879 133.28030 DYNA INTERN> 74.42444 110.11492 0.00000 32.41751 38.79572 DYNA EXTERN> -171.02593 -1184.14894 0.00000 -148.27410 0.00000 DYNA PRESS> 0.00000 -88.85353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.11079 249.58561 -1247.69640 302.27964 DYNA PROP> 21.03148 -994.41539 256.32040 3.69539 133.28030 DYNA INTERN> 74.42444 110.11492 0.00000 32.41751 38.79572 DYNA EXTERN> -171.02593 -1184.14894 0.00000 -148.27410 0.00000 DYNA PRESS> 0.00000 -88.85353 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 -998.15903 244.38899 -1242.54803 295.98589 DYNA PROP> 21.33639 -995.93235 251.20216 2.22668 153.06243 DYNA INTERN> 85.39762 108.57144 0.00000 37.45816 30.77571 DYNA EXTERN> -164.04913 -1195.83051 0.00000 -144.87132 0.00000 DYNA PRESS> 0.00000 -102.04162 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 -998.21621 228.54614 -1226.76234 276.79819 DYNA PROP> 20.97772 -995.96107 235.42439 2.25514 391.15241 DYNA INTERN> 81.29588 120.33473 0.00000 39.12034 37.95932 DYNA EXTERN> -163.07459 -1191.85941 0.00000 -150.53861 0.00000 DYNA PRESS> 0.00000 -260.76827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21621 228.54614 -1226.76234 276.79819 DYNA PROP> 20.97772 -995.73844 235.42439 2.47776 391.15241 DYNA INTERN> 81.29588 120.33473 0.00000 39.12034 37.95932 DYNA EXTERN> -163.07459 -1191.85941 0.00000 -150.53861 0.00000 DYNA PRESS> 0.00000 -260.76827 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 -998.38073 246.66079 -1245.04152 298.73732 DYNA PROP> 20.35764 -995.88036 253.26104 2.50037 -36.49763 DYNA INTERN> 69.80197 119.11811 0.00000 38.92823 33.95909 DYNA EXTERN> -164.93158 -1194.12207 0.00000 -147.79527 0.00000 DYNA PRESS> 0.00000 24.33175 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 -998.45986 253.31233 -1251.77219 306.79317 DYNA PROP> 20.67913 -995.98210 259.72509 2.47776 295.57914 DYNA INTERN> 71.96116 103.17198 0.00000 40.43981 30.92773 DYNA EXTERN> -171.19661 -1173.36439 0.00000 -153.71186 0.00000 DYNA PRESS> 0.00000 -197.05276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45986 253.31233 -1251.77219 306.79317 DYNA PROP> 20.67913 -995.32571 259.72509 3.13415 295.57914 DYNA INTERN> 71.96116 103.17198 0.00000 40.43981 30.92773 DYNA EXTERN> -171.19661 -1173.36439 0.00000 -153.71186 0.00000 DYNA PRESS> 0.00000 -197.05276 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 -998.51898 241.11815 -1239.63713 292.02448 DYNA PROP> 20.28297 -995.99926 247.47422 2.51972 552.95476 DYNA INTERN> 74.45720 117.28987 0.00000 29.78628 36.78083 DYNA EXTERN> -171.26695 -1177.01804 0.00000 -149.66633 0.00000 DYNA PRESS> 0.00000 -368.63650 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 -997.99707 246.36598 -1244.36305 298.38027 DYNA PROP> 21.36721 -995.87134 253.15978 2.12573 645.57377 DYNA INTERN> 79.02283 113.45362 0.00000 38.56638 34.97292 DYNA EXTERN> -167.38042 -1195.01790 0.00000 -147.98049 0.00000 DYNA PRESS> 0.00000 -430.38251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.23058 244.08635 -1242.31693 295.61935 AVER PROP> 20.93880 -995.97878 250.84151 2.25180 261.07227 AVER INTERN> 79.22372 110.06321 0.00000 37.69699 36.49988 AVER EXTERN> -171.52261 -1183.01024 0.00000 -151.26789 0.00000 AVER PRESS> 0.00000 -174.04818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1180.00000 0.30733 7.70659 7.89616 9.33365 FLUC PROP> 0.52452 0.06387 7.51648 0.32895 291.38439 FLUC INTERN> 6.06233 6.72682 0.00000 4.25834 3.98204 FLUC EXTERN> 6.49675 7.61258 0.00000 3.94925 0.00000 FLUC PRESS> 0.00000 194.25626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.26297010E-05 5.26297010E-05 E AT STEP 0 : -996.00512 -996.00512 CORR. COEFFICIENT : 0.23787441 0.23787441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.99707 246.36598 -1244.36305 298.38027 DYNA PROP> 21.36721 -995.90545 253.15978 2.09161 645.57377 DYNA INTERN> 79.02283 113.45362 0.00000 38.56638 34.97292 DYNA EXTERN> -167.38042 -1195.01790 0.00000 -147.98049 0.00000 DYNA PRESS> 0.00000 -430.38251 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 -998.33568 238.12425 -1236.45993 288.39850 DYNA PROP> 20.90673 -995.86574 244.63642 2.46994 324.48604 DYNA INTERN> 76.87153 115.76950 0.00000 44.45415 44.65309 DYNA EXTERN> -172.85472 -1199.45397 0.00000 -145.89951 0.00000 DYNA PRESS> 0.00000 -216.32403 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 -997.68657 244.83336 -1242.51993 296.52406 DYNA PROP> 21.48690 -995.84390 251.98994 1.84267 -465.82768 DYNA INTERN> 77.70201 109.56746 0.00000 38.22306 36.62362 DYNA EXTERN> -167.10121 -1193.44060 0.00000 -144.09427 0.00000 DYNA PRESS> 0.00000 310.55179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68657 244.83336 -1242.51993 296.52406 DYNA PROP> 21.48690 -992.62425 251.98994 5.06232 -465.82768 DYNA INTERN> 77.70201 109.56746 0.00000 38.22306 36.62362 DYNA EXTERN> -167.10121 -1193.44060 0.00000 -144.09427 0.00000 DYNA PRESS> 0.00000 310.55179 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 -998.36421 255.42844 -1253.79265 309.35605 DYNA PROP> 21.02557 -995.90623 262.20581 2.45798 423.64151 DYNA INTERN> 83.95561 104.85827 0.00000 34.05864 29.45126 DYNA EXTERN> -176.23894 -1182.80110 0.00000 -147.07639 0.00000 DYNA PRESS> 0.00000 -282.42767 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 -998.27447 254.61744 -1252.89192 308.37383 DYNA PROP> 21.35420 -995.96223 261.41259 2.31225 282.04857 DYNA INTERN> 84.19555 110.59131 0.00000 27.23321 40.25653 DYNA EXTERN> -172.86189 -1195.65644 0.00000 -146.65019 0.00000 DYNA PRESS> 0.00000 -188.03238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590400 1180.80000 -998.27447 254.61744 -1252.89192 308.37383 DYNA PROP> 21.35420 -998.16872 261.41259 0.10575 282.04857 DYNA INTERN> 84.19555 110.59131 0.00000 27.23321 40.25653 DYNA EXTERN> -172.86189 -1195.65644 0.00000 -146.65019 0.00000 DYNA PRESS> 0.00000 -188.03238 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 -998.72047 249.37736 -1248.09783 302.02743 DYNA PROP> 20.65446 -995.92846 255.76717 2.79201 42.54291 DYNA INTERN> 83.66463 102.98561 0.00000 41.79425 35.13361 DYNA EXTERN> -177.22404 -1185.17491 0.00000 -149.27699 0.00000 DYNA PRESS> 0.00000 -28.36194 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 -998.39575 255.29461 -1253.69036 309.19396 DYNA PROP> 20.76932 -995.95986 262.04584 2.43589 507.95333 DYNA INTERN> 76.87498 109.58671 0.00000 37.93339 36.71614 DYNA EXTERN> -179.95278 -1185.36385 0.00000 -149.48495 0.00000 DYNA PRESS> 0.00000 -338.63555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39575 255.29461 -1253.69036 309.19396 DYNA PROP> 20.76932 -994.42009 262.04584 3.97565 507.95333 DYNA INTERN> 76.87498 109.58671 0.00000 37.93339 36.71614 DYNA EXTERN> -179.95278 -1185.36385 0.00000 -149.48495 0.00000 DYNA PRESS> 0.00000 -338.63555 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 -998.35417 253.16204 -1251.51620 306.61115 DYNA PROP> 20.97081 -995.99063 260.02912 2.36353 611.47663 DYNA INTERN> 84.33626 113.90455 0.00000 30.67654 38.52040 DYNA EXTERN> -186.05125 -1182.13360 0.00000 -150.76910 0.00000 DYNA PRESS> 0.00000 -407.65109 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 -998.01929 250.37716 -1248.39645 303.23831 DYNA PROP> 21.14153 -995.83647 257.31538 2.18282 313.26615 DYNA INTERN> 78.95745 112.53091 0.00000 28.78573 34.63272 DYNA EXTERN> -174.92048 -1183.06079 0.00000 -145.32199 0.00000 DYNA PRESS> 0.00000 -208.84410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01929 250.37716 -1248.39645 303.23831 DYNA PROP> 21.14153 -997.16390 257.31538 0.85539 313.26615 DYNA INTERN> 78.95745 112.53091 0.00000 28.78573 34.63272 DYNA EXTERN> -174.92048 -1183.06079 0.00000 -145.32199 0.00000 DYNA PRESS> 0.00000 -208.84410 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 -998.38252 262.21635 -1260.59887 317.57706 DYNA PROP> 20.76799 -995.79543 268.75101 2.58709 536.44032 DYNA INTERN> 78.90939 107.52490 0.00000 32.38044 34.31079 DYNA EXTERN> -177.41245 -1191.60011 0.00000 -144.71183 0.00000 DYNA PRESS> 0.00000 -357.62688 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 -997.85889 238.59491 -1236.45381 288.96853 DYNA PROP> 21.72192 -995.96362 245.66704 1.89527 -184.68306 DYNA INTERN> 75.75353 114.07481 0.00000 37.77751 44.50923 DYNA EXTERN> -171.09677 -1188.99870 0.00000 -148.47341 0.00000 DYNA PRESS> 0.00000 123.12204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.18110 245.37038 -1243.55148 297.17447 AVER PROP> 21.10051 -995.90575 252.19733 2.27535 232.30005 AVER INTERN> 80.30202 112.19046 0.00000 36.92963 36.37897 AVER EXTERN> -174.50736 -1187.99631 0.00000 -146.84888 0.00000 AVER PRESS> 0.00000 -154.86670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1182.00000 0.36361 8.43502 8.65164 10.21588 FLUC PROP> 0.60384 0.07545 8.22578 0.38805 289.27086 FLUC INTERN> 5.94601 7.15794 0.00000 4.68049 4.24130 FLUC EXTERN> 7.85559 6.28184 0.00000 1.77179 0.00000 FLUC PRESS> 0.00000 192.84724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.27027450E-06 7.27027450E-06 E AT STEP 0 : -995.90939 -995.90939 CORR. COEFFICIENT : 2.78149170E-02 2.78149170E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85889 238.59491 -1236.45381 288.96853 DYNA PROP> 21.72192 -996.16357 245.66704 1.69533 -184.68306 DYNA INTERN> 75.75353 114.07481 0.00000 37.77751 44.50923 DYNA EXTERN> -171.09677 -1188.99870 0.00000 -148.47341 0.00000 DYNA PRESS> 0.00000 123.12204 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 -997.96210 237.61863 -1235.58073 287.78612 DYNA PROP> 21.27824 -995.98658 244.44609 1.97551 -109.89642 DYNA INTERN> 85.69900 108.32255 0.00000 40.38298 31.74347 DYNA EXTERN> -173.78207 -1176.50097 0.00000 -151.44569 0.00000 DYNA PRESS> 0.00000 73.26428 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 -997.76821 239.02991 -1236.79813 289.49537 DYNA PROP> 21.47501 -996.06719 246.10446 1.70102 566.24465 DYNA INTERN> 87.03100 110.29714 0.00000 41.94765 38.97690 DYNA EXTERN> -176.18682 -1183.49987 0.00000 -155.36413 0.00000 DYNA PRESS> 0.00000 -377.49644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76821 239.02991 -1236.79813 289.49537 DYNA PROP> 21.47501 -994.41658 246.10446 3.35163 566.24465 DYNA INTERN> 87.03100 110.29714 0.00000 41.94765 38.97690 DYNA EXTERN> -176.18682 -1183.49987 0.00000 -155.36413 0.00000 DYNA PRESS> 0.00000 -377.49644 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 -998.51572 247.82819 -1246.34391 300.15119 DYNA PROP> 20.05533 -996.04330 254.14299 2.47242 588.46724 DYNA INTERN> 66.40787 118.14691 0.00000 41.00047 29.46444 DYNA EXTERN> -167.12991 -1180.10395 0.00000 -154.12974 0.00000 DYNA PRESS> 0.00000 -392.31149 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 -998.00488 238.78536 -1236.79024 289.19918 DYNA PROP> 21.04695 -996.01768 245.56967 1.98720 482.48685 DYNA INTERN> 77.69528 120.74898 0.00000 38.79933 38.11171 DYNA EXTERN> -173.67882 -1185.20696 0.00000 -153.25976 0.00000 DYNA PRESS> 0.00000 -321.65790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00488 238.78536 -1236.79024 289.19918 DYNA PROP> 21.04695 -992.96003 245.56967 5.04484 482.48685 DYNA INTERN> 77.69528 120.74898 0.00000 38.79933 38.11171 DYNA EXTERN> -173.67882 -1185.20696 0.00000 -153.25976 0.00000 DYNA PRESS> 0.00000 -321.65790 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 -998.20216 242.95657 -1241.15873 294.25104 DYNA PROP> 21.00798 -995.92929 249.51921 2.27288 -208.02684 DYNA INTERN> 71.17589 113.52639 0.00000 41.26195 38.61421 DYNA EXTERN> -162.22125 -1193.41071 0.00000 -150.10522 0.00000 DYNA PRESS> 0.00000 138.68456 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 -997.77030 239.33372 -1237.10403 289.86332 DYNA PROP> 21.38109 -995.90818 246.26872 1.86212 -50.39821 DYNA INTERN> 85.17421 107.51541 0.00000 33.20727 41.50877 DYNA EXTERN> -157.08159 -1200.53180 0.00000 -146.89629 0.00000 DYNA PRESS> 0.00000 33.59881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77030 239.33372 -1237.10403 289.86332 DYNA PROP> 21.38109 -994.12499 246.26872 3.64531 -50.39821 DYNA INTERN> 85.17421 107.51541 0.00000 33.20727 41.50877 DYNA EXTERN> -157.08159 -1200.53180 0.00000 -146.89629 0.00000 DYNA PRESS> 0.00000 33.59881 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 -997.65694 232.39591 -1230.05285 281.46075 DYNA PROP> 21.18749 -995.92435 239.38084 1.73259 92.95475 DYNA INTERN> 82.53535 121.13318 0.00000 42.34134 30.88338 DYNA EXTERN> -167.42510 -1194.28204 0.00000 -145.23896 0.00000 DYNA PRESS> 0.00000 -61.96983 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 -998.33987 245.85931 -1244.19918 297.76662 DYNA PROP> 20.40096 -995.85483 252.28968 2.48504 633.34366 DYNA INTERN> 81.29648 114.43512 0.00000 37.15188 33.46734 DYNA EXTERN> -186.43958 -1179.76295 0.00000 -144.34745 0.00000 DYNA PRESS> 0.00000 -422.22911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33987 245.85931 -1244.19918 297.76662 DYNA PROP> 20.40096 -997.71760 252.28968 0.62227 633.34366 DYNA INTERN> 81.29648 114.43512 0.00000 37.15188 33.46734 DYNA EXTERN> -186.43958 -1179.76295 0.00000 -144.34745 0.00000 DYNA PRESS> 0.00000 -422.22911 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 -998.31802 251.04467 -1249.36269 304.04675 DYNA PROP> 20.45656 -995.92587 257.32687 2.39215 -497.46528 DYNA INTERN> 70.27846 118.45799 0.00000 42.58376 35.98395 DYNA EXTERN> -173.68613 -1196.61189 0.00000 -146.36884 0.00000 DYNA PRESS> 0.00000 331.64352 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 -998.58882 248.36171 -1246.95053 300.79735 DYNA PROP> 19.90609 -995.88752 254.31419 2.70130 305.87966 DYNA INTERN> 70.88249 115.35859 0.00000 40.19795 39.87624 DYNA EXTERN> -162.83405 -1201.92140 0.00000 -148.51035 0.00000 DYNA PRESS> 0.00000 -203.91977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.15781 244.17191 -1242.32973 295.72297 AVER PROP> 20.75481 -995.95299 250.78190 2.20482 264.07140 AVER INTERN> 78.46562 113.49791 0.00000 38.39478 34.83009 AVER EXTERN> -171.78096 -1185.91650 0.00000 -149.82065 0.00000 AVER PRESS> 0.00000 -176.04760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1184.00000 0.33660 7.99765 8.20890 9.68616 FLUC PROP> 0.61831 0.07305 7.82013 0.36212 305.35637 FLUC INTERN> 6.08721 6.31641 0.00000 3.75087 3.96697 FLUC EXTERN> 7.20275 7.04718 0.00000 3.56410 0.00000 FLUC PRESS> 0.00000 203.57091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22067301E-04 1.22067301E-04 E AT STEP 0 : -996.01409 -996.01409 CORR. COEFFICIENT : 0.48237142 0.48237142 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58882 248.36171 -1246.95053 300.79735 DYNA PROP> 19.90609 -994.63531 254.31419 3.95350 305.87966 DYNA INTERN> 70.88249 115.35859 0.00000 40.19795 39.87624 DYNA EXTERN> -162.83405 -1201.92140 0.00000 -148.51035 0.00000 DYNA PRESS> 0.00000 -203.91977 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 -997.89470 239.48864 -1237.38334 290.05094 DYNA PROP> 21.56828 -995.97937 246.39604 1.91533 796.69818 DYNA INTERN> 81.01222 102.99855 0.00000 37.77417 40.09056 DYNA EXTERN> -171.03345 -1178.83736 0.00000 -149.38802 0.00000 DYNA PRESS> 0.00000 -531.13212 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 -997.68914 237.64900 -1235.33814 287.82291 DYNA PROP> 21.57561 -995.89580 244.60279 1.79334 162.79951 DYNA INTERN> 77.23112 108.69825 0.00000 33.96772 40.62943 DYNA EXTERN> -164.17751 -1181.13336 0.00000 -150.55379 0.00000 DYNA PRESS> 0.00000 -108.53301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68914 237.64900 -1235.33814 287.82291 DYNA PROP> 21.57561 -996.31113 244.60279 1.37801 162.79951 DYNA INTERN> 77.23112 108.69825 0.00000 33.96772 40.62943 DYNA EXTERN> -164.17751 -1181.13336 0.00000 -150.55379 0.00000 DYNA PRESS> 0.00000 -108.53301 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 -997.57255 221.94842 -1219.52098 268.80753 DYNA PROP> 21.45762 -996.02974 229.26924 1.54281 690.92403 DYNA INTERN> 85.67300 118.76321 0.00000 42.69911 37.55840 DYNA EXTERN> -170.84543 -1177.93608 0.00000 -155.43318 0.00000 DYNA PRESS> 0.00000 -460.61602 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 -998.43217 234.44793 -1232.88010 283.94600 DYNA PROP> 20.68437 -995.97179 240.99272 2.46038 265.13251 DYNA INTERN> 73.16716 110.76982 0.00000 40.38586 39.07100 DYNA EXTERN> -167.57102 -1170.70346 0.00000 -157.99945 0.00000 DYNA PRESS> 0.00000 -176.75500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43217 234.44793 -1232.88010 283.94600 DYNA PROP> 20.68437 -998.19929 240.99272 0.23289 265.13251 DYNA INTERN> 73.16716 110.76982 0.00000 40.38586 39.07100 DYNA EXTERN> -167.57102 -1170.70346 0.00000 -157.99945 0.00000 DYNA PRESS> 0.00000 -176.75500 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 -998.59544 262.72524 -1261.32068 318.19339 DYNA PROP> 20.31184 -995.87422 268.93383 2.72123 5.68758 DYNA INTERN> 73.58521 104.65196 0.00000 30.30946 31.85134 DYNA EXTERN> -167.78666 -1180.69572 0.00000 -153.23628 0.00000 DYNA PRESS> 0.00000 -3.79172 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 -997.63527 252.30395 -1249.93923 305.57190 DYNA PROP> 22.29356 -996.03068 259.66064 1.60459 644.88605 DYNA INTERN> 94.06613 99.28456 0.00000 35.14632 34.83042 DYNA EXTERN> -172.85236 -1184.35291 0.00000 -156.06138 0.00000 DYNA PRESS> 0.00000 -429.92403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63527 252.30395 -1249.93923 305.57190 DYNA PROP> 22.29356 -997.67751 259.66064 -0.04223 644.88605 DYNA INTERN> 94.06613 99.28456 0.00000 35.14632 34.83042 DYNA EXTERN> -172.85236 -1184.35291 0.00000 -156.06138 0.00000 DYNA PRESS> 0.00000 -429.92403 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 -998.19255 246.90369 -1245.09624 299.03151 DYNA PROP> 21.51598 -995.90872 253.61054 2.28383 -40.92417 DYNA INTERN> 87.93896 120.49025 0.00000 35.59049 26.85377 DYNA EXTERN> -177.95201 -1183.75629 0.00000 -154.26140 0.00000 DYNA PRESS> 0.00000 27.28278 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 -997.88279 235.89781 -1233.78060 285.70200 DYNA PROP> 21.72784 -995.88560 242.87654 1.99718 475.95042 DYNA INTERN> 86.65105 110.35777 0.00000 34.74714 38.30602 DYNA EXTERN> -170.97474 -1180.73011 0.00000 -152.13773 0.00000 DYNA PRESS> 0.00000 -317.30028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592800 1185.60000 -997.88279 235.89781 -1233.78060 285.70200 DYNA PROP> 21.72784 -997.82971 242.87654 0.05308 475.95042 DYNA INTERN> 86.65105 110.35777 0.00000 34.74714 38.30602 DYNA EXTERN> -170.97474 -1180.73011 0.00000 -152.13773 0.00000 DYNA PRESS> 0.00000 -317.30028 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 -998.23314 254.60372 -1252.83685 308.35720 DYNA PROP> 20.34287 -995.82244 261.15674 2.41070 648.39452 DYNA INTERN> 85.67954 104.85753 0.00000 32.44126 34.07265 DYNA EXTERN> -175.43178 -1182.96656 0.00000 -151.48950 0.00000 DYNA PRESS> 0.00000 -432.26301 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 -998.25368 255.13376 -1253.38745 308.99916 DYNA PROP> 21.13736 -995.81693 261.78185 2.43675 86.76645 DYNA INTERN> 75.33944 107.11013 0.00000 40.10135 33.01467 DYNA EXTERN> -170.64469 -1186.56037 0.00000 -151.74798 0.00000 DYNA PRESS> 0.00000 -57.84430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.12670 243.69399 -1241.82069 295.14415 AVER PROP> 20.96561 -995.89787 250.38367 2.22882 245.00317 AVER INTERN> 78.60945 111.47114 0.00000 36.79039 35.89487 AVER EXTERN> -169.16197 -1182.54100 0.00000 -152.88357 0.00000 AVER PRESS> 0.00000 -163.33545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1186.00000 0.32551 7.93639 8.13433 9.61197 FLUC PROP> 0.58022 0.06549 7.75288 0.34851 284.52549 FLUC INTERN> 5.99733 6.93132 0.00000 4.13994 4.34407 FLUC EXTERN> 6.23849 5.99802 0.00000 2.70004 0.00000 FLUC PRESS> 0.00000 189.68366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13842279E-04 1.13842279E-04 E AT STEP 0 : -995.95485 -995.95485 CORR. COEFFICIENT : 0.50178755 0.50178755 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25368 255.13376 -1253.38745 308.99916 DYNA PROP> 21.13736 -996.24849 261.78185 2.00520 86.76645 DYNA INTERN> 75.33944 107.11013 0.00000 40.10135 33.01467 DYNA EXTERN> -170.64469 -1186.56037 0.00000 -151.74798 0.00000 DYNA PRESS> 0.00000 -57.84430 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 -997.52682 243.32008 -1240.84691 294.69130 DYNA PROP> 21.71148 -995.90957 250.61890 1.61725 790.45216 DYNA INTERN> 85.64372 118.67598 0.00000 33.43275 34.45283 DYNA EXTERN> -173.68596 -1186.66845 0.00000 -152.69778 0.00000 DYNA PRESS> 0.00000 -526.96811 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 -998.47143 249.80800 -1248.27943 302.54899 DYNA PROP> 20.70969 -995.86892 256.39885 2.60251 727.76449 DYNA INTERN> 84.48647 102.46544 0.00000 44.29383 33.94898 DYNA EXTERN> -172.04218 -1186.39767 0.00000 -155.03430 0.00000 DYNA PRESS> 0.00000 -485.17633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47143 249.80800 -1248.27943 302.54899 DYNA PROP> 20.70969 -993.98070 256.39885 4.49073 727.76449 DYNA INTERN> 84.48647 102.46544 0.00000 44.29383 33.94898 DYNA EXTERN> -172.04218 -1186.39767 0.00000 -155.03430 0.00000 DYNA PRESS> 0.00000 -485.17633 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 -997.79610 232.23410 -1230.03019 281.26478 DYNA PROP> 21.79978 -995.88339 239.41174 1.91271 -71.54872 DYNA INTERN> 84.55384 122.17981 0.00000 36.68490 29.90752 DYNA EXTERN> -179.71027 -1168.19315 0.00000 -155.45284 0.00000 DYNA PRESS> 0.00000 47.69915 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 -998.61815 254.21647 -1252.83463 307.88820 DYNA PROP> 20.43048 -995.95578 260.52931 2.66237 393.19483 DYNA INTERN> 77.49665 119.31810 0.00000 40.22833 36.25827 DYNA EXTERN> -180.25077 -1192.65721 0.00000 -153.22801 0.00000 DYNA PRESS> 0.00000 -262.12989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61815 254.21647 -1252.83463 307.88820 DYNA PROP> 20.43048 -996.37024 260.52931 2.24792 393.19483 DYNA INTERN> 77.49665 119.31810 0.00000 40.22833 36.25827 DYNA EXTERN> -180.25077 -1192.65721 0.00000 -153.22801 0.00000 DYNA PRESS> 0.00000 -262.12989 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 -998.00623 221.76989 -1219.77613 268.59131 DYNA PROP> 20.86309 -995.85713 228.55437 2.14910 95.43735 DYNA INTERN> 86.84817 120.23530 0.00000 36.65609 36.58566 DYNA EXTERN> -164.38828 -1182.09694 0.00000 -153.61613 0.00000 DYNA PRESS> 0.00000 -63.62490 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 -998.25767 249.10976 -1247.36742 301.70332 DYNA PROP> 20.59408 -995.86168 255.57884 2.39599 21.47475 DYNA INTERN> 76.56285 101.05034 0.00000 39.41718 34.92335 DYNA EXTERN> -164.29621 -1186.45416 0.00000 -148.57078 0.00000 DYNA PRESS> 0.00000 -14.31650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25767 249.10976 -1247.36742 301.70332 DYNA PROP> 20.59408 -999.05506 255.57884 -0.79739 21.47475 DYNA INTERN> 76.56285 101.05034 0.00000 39.41718 34.92335 DYNA EXTERN> -164.29621 -1186.45416 0.00000 -148.57078 0.00000 DYNA PRESS> 0.00000 -14.31650 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 -997.45714 234.05651 -1231.51366 283.47195 DYNA PROP> 21.82369 -995.85255 241.28694 1.60459 25.69921 DYNA INTERN> 79.94328 110.06274 0.00000 39.54005 40.01595 DYNA EXTERN> -161.78842 -1191.96257 0.00000 -147.32468 0.00000 DYNA PRESS> 0.00000 -17.13281 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 -997.93563 251.04343 -1248.97907 304.04525 DYNA PROP> 20.98507 -995.89179 257.92967 2.04384 171.45987 DYNA INTERN> 73.65289 116.07926 0.00000 35.31412 42.81441 DYNA EXTERN> -177.07843 -1192.60300 0.00000 -147.15832 0.00000 DYNA PRESS> 0.00000 -114.30658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93563 251.04343 -1248.97907 304.04525 DYNA PROP> 20.98507 -995.08508 257.92967 2.85056 171.45987 DYNA INTERN> 73.65289 116.07926 0.00000 35.31412 42.81441 DYNA EXTERN> -177.07843 -1192.60300 0.00000 -147.15832 0.00000 DYNA PRESS> 0.00000 -114.30658 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 -998.17824 249.75580 -1247.93404 302.48577 DYNA PROP> 20.89930 -995.85134 256.24611 2.32690 573.49662 DYNA INTERN> 76.83267 112.39231 0.00000 48.92334 33.80395 DYNA EXTERN> -176.33910 -1196.22536 0.00000 -147.32186 0.00000 DYNA PRESS> 0.00000 -382.33108 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 -998.32105 246.17438 -1244.49543 298.14821 DYNA PROP> 20.83159 -995.74350 252.63454 2.57755 324.90352 DYNA INTERN> 88.99344 97.25210 0.00000 39.08694 28.80018 DYNA EXTERN> -164.62652 -1187.28310 0.00000 -146.71847 0.00000 DYNA PRESS> 0.00000 -216.60235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.11446 243.22774 -1241.34220 294.57947 AVER PROP> 20.89080 -995.87342 249.95089 2.24104 261.79208 AVER INTERN> 77.46305 114.09237 0.00000 40.43322 35.02455 AVER EXTERN> -171.91167 -1185.38515 0.00000 -151.05858 0.00000 AVER PRESS> 0.00000 -174.52805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1188.00000 0.34185 8.49480 8.69176 10.28827 FLUC PROP> 0.56727 0.05541 8.30396 0.36881 263.30170 FLUC INTERN> 5.74194 7.12358 0.00000 4.67932 4.33015 FLUC EXTERN> 8.05106 8.20711 0.00000 2.96284 0.00000 FLUC PRESS> 0.00000 175.53447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.66554889E-05 2.66554889E-05 E AT STEP 0 : -995.88676 -995.88676 CORR. COEFFICIENT : 0.13885994 0.13885994 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.32105 246.17438 -1244.49543 298.14821 DYNA PROP> 20.83159 -996.66750 252.63454 1.65355 324.90352 DYNA INTERN> 88.99344 97.25210 0.00000 39.08694 28.80018 DYNA EXTERN> -164.62652 -1187.28310 0.00000 -146.71847 0.00000 DYNA PRESS> 0.00000 -216.60235 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 -997.66512 235.40497 -1233.07009 285.10510 DYNA PROP> 20.99246 -995.69437 242.30116 1.97075 53.35697 DYNA INTERN> 74.75236 118.35967 0.00000 35.87597 39.49854 DYNA EXTERN> -172.82406 -1183.54861 0.00000 -145.18396 0.00000 DYNA PRESS> 0.00000 -35.57131 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 -998.57855 254.48802 -1253.06656 308.21708 DYNA PROP> 20.60785 -995.64816 260.77875 2.93039 335.26771 DYNA INTERN> 80.25573 99.67198 0.00000 49.69302 29.88463 DYNA EXTERN> -181.81316 -1184.64711 0.00000 -146.11165 0.00000 DYNA PRESS> 0.00000 -223.51181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.57855 254.48802 -1253.06656 308.21708 DYNA PROP> 20.60785 -994.13711 260.77875 4.44144 335.26771 DYNA INTERN> 80.25573 99.67198 0.00000 49.69302 29.88463 DYNA EXTERN> -181.81316 -1184.64711 0.00000 -146.11165 0.00000 DYNA PRESS> 0.00000 -223.51181 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 -998.33965 247.70205 -1246.04169 299.99841 DYNA PROP> 20.88114 -995.84223 254.40718 2.49742 373.96299 DYNA INTERN> 73.37905 104.16411 0.00000 53.34545 31.81569 DYNA EXTERN> -171.43325 -1190.26162 0.00000 -147.05111 0.00000 DYNA PRESS> 0.00000 -249.30866 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 -998.25257 246.47672 -1244.72929 298.51438 DYNA PROP> 20.98863 -995.90810 253.12987 2.34447 417.15774 DYNA INTERN> 79.67100 98.05299 0.00000 47.39696 35.38554 DYNA EXTERN> -171.89028 -1184.31644 0.00000 -149.02907 0.00000 DYNA PRESS> 0.00000 -278.10516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25257 246.47672 -1244.72929 298.51438 DYNA PROP> 20.98863 -998.23961 253.12987 0.01296 417.15774 DYNA INTERN> 79.67100 98.05299 0.00000 47.39696 35.38554 DYNA EXTERN> -171.89028 -1184.31644 0.00000 -149.02907 0.00000 DYNA PRESS> 0.00000 -278.10516 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 -997.62821 248.24437 -1245.87257 300.65523 DYNA PROP> 22.18348 -995.93624 255.50748 1.69197 171.94425 DYNA INTERN> 84.58217 109.47989 0.00000 34.74520 28.09442 DYNA EXTERN> -168.99096 -1182.17427 0.00000 -151.60903 0.00000 DYNA PRESS> 0.00000 -114.62950 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 -998.01228 243.01087 -1241.02316 294.31681 DYNA PROP> 21.47664 -995.84287 249.96785 2.16941 105.84769 DYNA INTERN> 81.03668 111.86544 0.00000 40.03737 38.63713 DYNA EXTERN> -171.36178 -1194.23121 0.00000 -147.00678 0.00000 DYNA PRESS> 0.00000 -70.56513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01228 243.01087 -1241.02316 294.31681 DYNA PROP> 21.47664 -996.86854 249.96785 1.14374 105.84769 DYNA INTERN> 81.03668 111.86544 0.00000 40.03737 38.63713 DYNA EXTERN> -171.36178 -1194.23121 0.00000 -147.00678 0.00000 DYNA PRESS> 0.00000 -70.56513 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 -997.90350 230.26032 -1228.16382 278.87428 DYNA PROP> 21.13366 -995.80047 237.22926 2.10303 504.95800 DYNA INTERN> 79.60422 118.99788 0.00000 49.72246 36.96098 DYNA EXTERN> -197.28556 -1166.62259 0.00000 -149.54122 0.00000 DYNA PRESS> 0.00000 -336.63866 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 -997.49364 234.22983 -1231.72347 283.68186 DYNA PROP> 22.05015 -995.94464 241.65583 1.54901 304.69434 DYNA INTERN> 87.76026 101.63283 0.00000 44.22689 36.79427 DYNA EXTERN> -161.97641 -1191.42954 0.00000 -148.73176 0.00000 DYNA PRESS> 0.00000 -203.12956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.49364 234.22983 -1231.72347 283.68186 DYNA PROP> 22.05015 -995.95673 241.65583 1.53691 304.69434 DYNA INTERN> 87.76026 101.63283 0.00000 44.22689 36.79427 DYNA EXTERN> -161.97641 -1191.42954 0.00000 -148.73176 0.00000 DYNA PRESS> 0.00000 -203.12956 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 -998.19001 246.79004 -1244.98005 298.89386 DYNA PROP> 21.36900 -995.86864 253.83612 2.32137 218.22283 DYNA INTERN> 83.47156 109.07711 0.00000 34.62444 35.18864 DYNA EXTERN> -172.84533 -1184.23631 0.00000 -150.26016 0.00000 DYNA PRESS> 0.00000 -145.48189 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 -998.78514 239.09034 -1237.87548 289.56855 DYNA PROP> 20.23922 -995.74715 245.51935 3.03799 439.95679 DYNA INTERN> 76.48630 123.42433 0.00000 40.41119 28.18954 DYNA EXTERN> -181.37499 -1174.61849 0.00000 -150.39335 0.00000 DYNA PRESS> 0.00000 -293.30452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.10036 243.92478 -1242.02514 295.42366 AVER PROP> 21.21343 -995.82043 250.76493 2.27993 243.41926 AVER INTERN> 80.33421 109.10493 0.00000 41.23229 35.61809 AVER EXTERN> -174.10518 -1185.63426 0.00000 -148.57523 0.00000 AVER PRESS> 0.00000 -162.27951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1190.00000 0.41615 8.38213 8.66002 10.15182 FLUC PROP> 0.69842 0.07752 8.13785 0.44874 211.93084 FLUC INTERN> 6.24534 6.27974 0.00000 4.68490 4.57393 FLUC EXTERN> 7.35953 7.22044 0.00000 2.15443 0.00000 FLUC PRESS> 0.00000 141.28723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.45996492E-04 -1.45996492E-04 E AT STEP 0 : -995.74736 -995.74736 CORR. COEFFICIENT : -0.54365539 -0.54365539 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78514 239.09034 -1237.87548 289.56855 DYNA PROP> 20.23922 -998.00829 245.51935 0.77685 439.95679 DYNA INTERN> 76.48630 123.42433 0.00000 40.41119 28.18954 DYNA EXTERN> -181.37499 -1174.61849 0.00000 -150.39335 0.00000 DYNA PRESS> 0.00000 -293.30452 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 -997.39960 234.63259 -1232.03219 284.16965 DYNA PROP> 22.97898 -995.93093 242.57068 1.46867 307.82577 DYNA INTERN> 95.32740 124.63915 0.00000 31.75192 36.68145 DYNA EXTERN> -179.86371 -1190.79835 0.00000 -149.77004 0.00000 DYNA PRESS> 0.00000 -205.21718 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 -997.95265 247.36338 -1245.31604 299.58825 DYNA PROP> 21.40824 -995.58956 254.50924 2.36309 -501.97976 DYNA INTERN> 78.93340 108.60894 0.00000 39.69243 37.95484 DYNA EXTERN> -158.18990 -1209.20986 0.00000 -143.10588 0.00000 DYNA PRESS> 0.00000 334.65317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95265 247.36338 -1245.31604 299.58825 DYNA PROP> 21.40824 -995.69956 254.50924 2.25309 -501.97976 DYNA INTERN> 78.93340 108.60894 0.00000 39.69243 37.95484 DYNA EXTERN> -158.18990 -1209.20986 0.00000 -143.10588 0.00000 DYNA PRESS> 0.00000 334.65317 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 -997.38927 246.15719 -1243.54646 298.12739 DYNA PROP> 22.26562 -995.76206 253.74452 1.62721 -60.83782 DYNA INTERN> 82.48594 110.48881 0.00000 42.70731 33.83131 DYNA EXTERN> -184.02843 -1183.38988 0.00000 -145.64151 0.00000 DYNA PRESS> 0.00000 40.55855 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 -997.93707 234.40797 -1232.34504 283.89761 DYNA PROP> 21.74321 -995.78610 241.55430 2.15097 323.55921 DYNA INTERN> 86.88878 118.09888 0.00000 36.86848 35.68779 DYNA EXTERN> -171.69573 -1189.72350 0.00000 -148.46973 0.00000 DYNA PRESS> 0.00000 -215.70614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93707 234.40797 -1232.34504 283.89761 DYNA PROP> 21.74321 -994.50652 241.55430 3.43055 323.55921 DYNA INTERN> 86.88878 118.09888 0.00000 36.86848 35.68779 DYNA EXTERN> -171.69573 -1189.72350 0.00000 -148.46973 0.00000 DYNA PRESS> 0.00000 -215.70614 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 -997.62520 231.91962 -1229.54482 280.88391 DYNA PROP> 22.16610 -995.87631 239.43830 1.74889 281.52515 DYNA INTERN> 85.59775 103.70329 0.00000 44.25959 39.60597 DYNA EXTERN> -161.69316 -1187.66318 0.00000 -153.35508 0.00000 DYNA PRESS> 0.00000 -187.68343 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 -998.53021 237.74427 -1236.27449 287.93829 DYNA PROP> 20.91071 -995.87412 244.54361 2.65610 -121.94238 DYNA INTERN> 75.67719 101.38858 0.00000 50.24088 33.28026 DYNA EXTERN> -153.53085 -1187.87749 0.00000 -155.45306 0.00000 DYNA PRESS> 0.00000 81.29492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.53021 237.74427 -1236.27449 287.93829 DYNA PROP> 20.91071 -995.51409 244.54361 3.01612 -121.94238 DYNA INTERN> 75.67719 101.38858 0.00000 50.24088 33.28026 DYNA EXTERN> -153.53085 -1187.87749 0.00000 -155.45306 0.00000 DYNA PRESS> 0.00000 81.29492 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 -997.92259 243.15968 -1241.08227 294.49703 DYNA PROP> 21.87819 -995.94800 250.52221 1.97459 213.91918 DYNA INTERN> 79.74185 106.43370 0.00000 36.61173 35.95687 DYNA EXTERN> -172.73366 -1172.37441 0.00000 -154.71835 0.00000 DYNA PRESS> 0.00000 -142.61279 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 -998.00826 243.85943 -1241.86769 295.34452 DYNA PROP> 21.34284 -995.82081 250.96636 2.18745 389.44644 DYNA INTERN> 82.99577 109.13317 0.00000 36.14677 35.57149 DYNA EXTERN> -181.28646 -1172.20445 0.00000 -152.22398 0.00000 DYNA PRESS> 0.00000 -259.63096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00826 243.85943 -1241.86769 295.34452 DYNA PROP> 21.34284 -993.38815 250.96636 4.62011 389.44644 DYNA INTERN> 82.99577 109.13317 0.00000 36.14677 35.57149 DYNA EXTERN> -181.28646 -1172.20445 0.00000 -152.22398 0.00000 DYNA PRESS> 0.00000 -259.63096 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 -997.95607 246.57004 -1244.52611 298.62741 DYNA PROP> 21.67110 -995.80225 253.75088 2.15382 135.86132 DYNA INTERN> 80.96180 118.33454 0.00000 35.48393 35.36039 DYNA EXTERN> -166.22632 -1200.73039 0.00000 -147.71005 0.00000 DYNA PRESS> 0.00000 -90.57421 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 -997.89169 259.77335 -1257.66503 314.61828 DYNA PROP> 21.31869 -995.78333 267.03610 2.10836 -12.20296 DYNA INTERN> 76.92645 118.55173 0.00000 28.99087 36.19419 DYNA EXTERN> -175.79771 -1198.68568 0.00000 -143.84488 0.00000 DYNA PRESS> 0.00000 8.13531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.14074 245.68771 -1243.82845 297.55880 AVER PROP> 21.46821 -995.80091 252.70937 2.33983 258.89762 AVER INTERN> 81.49112 110.36256 0.00000 39.24016 36.75178 AVER EXTERN> -176.98279 -1184.45658 0.00000 -150.23470 0.00000 AVER PRESS> 0.00000 -172.59841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1192.00000 0.37922 8.44303 8.66365 10.22557 FLUC PROP> 0.63298 0.09771 8.21438 0.40232 275.29670 FLUC INTERN> 6.20385 6.90351 0.00000 4.87946 3.93876 FLUC EXTERN> 8.35018 8.66412 0.00000 4.22710 0.00000 FLUC PRESS> 0.00000 183.53113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02536004E-04 -1.02536004E-04 E AT STEP 0 : -995.74959 -995.74959 CORR. COEFFICIENT : -0.30293591 -0.30293591 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89169 259.77335 -1257.66503 314.61828 DYNA PROP> 21.31869 -997.29027 267.03610 0.60141 -12.20296 DYNA INTERN> 76.92645 118.55173 0.00000 28.99087 36.19419 DYNA EXTERN> -175.79771 -1198.68568 0.00000 -143.84488 0.00000 DYNA PRESS> 0.00000 8.13531 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 -997.92926 256.48505 -1254.41431 310.63574 DYNA PROP> 21.46069 -995.81060 263.72917 2.11866 129.72378 DYNA INTERN> 79.52570 112.76426 0.00000 35.77385 37.73487 DYNA EXTERN> -183.76732 -1190.55062 0.00000 -145.89505 0.00000 DYNA PRESS> 0.00000 -86.48252 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 -997.47487 238.16733 -1235.64220 288.45067 DYNA PROP> 22.50227 -995.81840 245.84460 1.65648 -323.99314 DYNA INTERN> 83.85645 120.14947 0.00000 39.31294 32.36865 DYNA EXTERN> -184.02896 -1180.94195 0.00000 -146.35879 0.00000 DYNA PRESS> 0.00000 215.99542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99040 OLD TEMPERATURE - 288.4507 NEW TEMPERATURE - 282.9389 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8362841 VELOCITY : 3.35704029E-14 -5.81038830E-15 4.71193388E-04 ANGULAR MOMENTUM : 14.044049 95.692120 1.21019820E-10 KINETIC ENERGY : 3.90446185E-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> 596200 1192.40000 -1002.04819 233.59401 -1235.64220 282.91181 DYNA PROP> 22.50227 -999.48934 241.27005 2.55885 -324.47267 DYNA INTERN> 83.85645 120.14947 0.00000 39.31294 32.36865 DYNA EXTERN> -184.02896 -1180.94195 0.00000 -146.35879 0.00000 DYNA PRESS> 0.00000 216.31511 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 -1002.69086 245.27985 -1247.97071 297.06483 DYNA PROP> 21.44765 -1000.38113 252.33323 2.30972 -60.69304 DYNA INTERN> 72.46168 125.07374 0.00000 30.09007 38.98142 DYNA EXTERN> -175.67067 -1188.15433 0.00000 -150.75263 0.00000 DYNA PRESS> 0.00000 40.46202 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 -1002.88300 255.26894 -1258.15193 309.16287 DYNA PROP> 20.62140 -1000.48197 262.12411 2.40103 -0.94431 DYNA INTERN> 70.40702 103.98197 0.00000 35.91212 28.66954 DYNA EXTERN> -164.86266 -1176.59553 0.00000 -155.66440 0.00000 DYNA PRESS> 0.00000 0.62954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.88300 255.26894 -1258.15193 309.16287 DYNA PROP> 20.62140 -998.13061 262.12411 4.75239 -0.94431 DYNA INTERN> 70.40702 103.98197 0.00000 35.91212 28.66954 DYNA EXTERN> -164.86266 -1176.59553 0.00000 -155.66440 0.00000 DYNA PRESS> 0.00000 0.62954 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 -1003.34843 242.28692 -1245.63535 293.44001 DYNA PROP> 20.65662 -1000.44089 248.69920 2.90754 498.85059 DYNA INTERN> 88.10441 114.01209 0.00000 35.37594 35.71665 DYNA EXTERN> -181.64363 -1179.50414 0.00000 -157.69667 0.00000 DYNA PRESS> 0.00000 -332.56706 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 -1002.60522 239.07841 -1241.68363 289.55411 DYNA PROP> 21.33870 -1000.58174 246.40469 2.02347 207.17274 DYNA INTERN> 72.29973 109.26436 0.00000 40.36525 46.06387 DYNA EXTERN> -178.58206 -1176.84088 0.00000 -154.25390 0.00000 DYNA PRESS> 0.00000 -138.11516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.60522 239.07841 -1241.68363 289.55411 DYNA PROP> 21.33870 -1001.65322 246.40469 0.95199 207.17274 DYNA INTERN> 72.29973 109.26436 0.00000 40.36525 46.06387 DYNA EXTERN> -178.58206 -1176.84088 0.00000 -154.25390 0.00000 DYNA PRESS> 0.00000 -138.11516 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 -1003.45714 252.16084 -1255.61797 305.39857 DYNA PROP> 20.42911 -1000.49829 258.67354 2.95885 427.91547 DYNA INTERN> 80.78374 103.72885 0.00000 48.04494 25.76322 DYNA EXTERN> -175.07268 -1184.96554 0.00000 -153.90049 0.00000 DYNA PRESS> 0.00000 -285.27698 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 -1002.72019 259.37845 -1262.09864 314.14001 DYNA PROP> 21.41822 -1000.41364 266.47152 2.30655 107.59610 DYNA INTERN> 73.35634 120.10904 0.00000 33.18806 35.76232 DYNA EXTERN> -180.37023 -1193.21375 0.00000 -150.93042 0.00000 DYNA PRESS> 0.00000 -71.73074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.72019 259.37845 -1262.09864 314.14001 DYNA PROP> 21.41822 -999.21786 266.47152 3.50232 107.59610 DYNA INTERN> 73.35634 120.10904 0.00000 33.18806 35.76232 DYNA EXTERN> -180.37023 -1193.21375 0.00000 -150.93042 0.00000 DYNA PRESS> 0.00000 -71.73074 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 -1002.44717 240.24212 -1242.68930 290.96350 DYNA PROP> 21.72146 -1000.30657 247.57196 2.14061 627.29767 DYNA INTERN> 82.98272 119.16421 0.00000 39.75570 38.73389 DYNA EXTERN> -188.85818 -1183.06765 0.00000 -151.39999 0.00000 DYNA PRESS> 0.00000 -418.19845 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 -1002.19108 227.29116 -1229.48224 275.27825 DYNA PROP> 21.78385 -1000.34005 234.76830 1.85103 167.09020 DYNA INTERN> 83.11040 131.48425 0.00000 34.24939 30.30589 DYNA EXTERN> -177.44729 -1182.71718 0.00000 -148.46770 0.00000 DYNA PRESS> 0.00000 -111.39347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.86494 245.35903 -1247.22397 297.16072 AVER PROP> 21.42029 -999.51536 252.40495 2.34958 255.98789 AVER INTERN> 82.10501 110.90275 0.00000 38.15876 35.27497 AVER EXTERN> -179.01778 -1183.20104 0.00000 -151.44665 0.00000 AVER PRESS> 0.00000 -170.65859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1194.00000 1.89209 9.21445 9.13948 11.15986 FLUC PROP> 0.63517 1.85633 9.01561 0.39055 253.77516 FLUC INTERN> 6.29183 6.72522 0.00000 4.05519 4.20416 FLUC EXTERN> 6.87800 8.48265 0.00000 3.93033 0.00000 FLUC PRESS> 0.00000 169.18344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.36567380E-03 -4.36567380E-03 E AT STEP 0 : -997.33034 -997.33034 CORR. COEFFICIENT : -0.67890052 -0.67890052 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.19108 227.29116 -1229.48224 275.27825 DYNA PROP> 21.78385 -998.20879 234.76830 3.98230 167.09020 DYNA INTERN> 83.11040 131.48425 0.00000 34.24939 30.30589 DYNA EXTERN> -177.44729 -1182.71718 0.00000 -148.46770 0.00000 DYNA PRESS> 0.00000 -111.39347 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 -1002.13313 239.58184 -1241.71498 290.16382 DYNA PROP> 22.04345 -1000.39455 247.13150 1.73859 78.31063 DYNA INTERN> 78.31549 118.32448 0.00000 35.21843 38.89340 DYNA EXTERN> -176.83196 -1187.93808 0.00000 -147.69674 0.00000 DYNA PRESS> 0.00000 -52.20709 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 -1003.16207 262.05288 -1265.21495 317.37908 DYNA PROP> 20.65730 -1000.33475 268.62012 2.82732 233.36872 DYNA INTERN> 77.58257 111.60823 0.00000 34.51850 36.39070 DYNA EXTERN> -180.65341 -1198.70198 0.00000 -145.95956 0.00000 DYNA PRESS> 0.00000 -155.57915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.16207 262.05288 -1265.21495 317.37908 DYNA PROP> 20.65730 -999.98688 268.62012 3.17518 233.36872 DYNA INTERN> 77.58257 111.60823 0.00000 34.51850 36.39070 DYNA EXTERN> -180.65341 -1198.70198 0.00000 -145.95956 0.00000 DYNA PRESS> 0.00000 -155.57915 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 -1002.36232 239.35402 -1241.71635 289.88790 DYNA PROP> 22.32136 -1000.40582 246.81020 1.95650 960.86799 DYNA INTERN> 94.48051 112.32424 0.00000 40.74997 30.39392 DYNA EXTERN> -192.17597 -1178.29224 0.00000 -149.19678 0.00000 DYNA PRESS> 0.00000 -640.57866 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 -1003.29220 259.36958 -1262.66178 314.12926 DYNA PROP> 21.15474 -1000.41374 266.08366 2.87846 249.45176 DYNA INTERN> 79.71977 109.39173 0.00000 40.70768 30.44205 DYNA EXTERN> -187.87090 -1183.72568 0.00000 -151.32642 0.00000 DYNA PRESS> 0.00000 -166.30117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.29220 259.36958 -1262.66178 314.12926 DYNA PROP> 21.15474 -1003.91537 266.08366 -0.62317 249.45176 DYNA INTERN> 79.71977 109.39173 0.00000 40.70768 30.44205 DYNA EXTERN> -187.87090 -1183.72568 0.00000 -151.32642 0.00000 DYNA PRESS> 0.00000 -166.30117 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 -1002.82369 252.54746 -1255.37115 305.86681 DYNA PROP> 22.22386 -1000.47060 259.97572 2.35309 76.29055 DYNA INTERN> 79.43959 108.08857 0.00000 37.95201 32.18212 DYNA EXTERN> -174.36031 -1185.01812 0.00000 -153.65501 0.00000 DYNA PRESS> 0.00000 -50.86037 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 -1002.88554 234.60753 -1237.49307 284.13930 DYNA PROP> 21.75994 -1000.42937 241.86930 2.45618 315.42092 DYNA INTERN> 77.13674 123.53887 0.00000 35.23269 34.45885 DYNA EXTERN> -187.20922 -1166.93748 0.00000 -153.71352 0.00000 DYNA PRESS> 0.00000 -210.28061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.88554 234.60753 -1237.49307 284.13930 DYNA PROP> 21.75994 -1002.07550 241.86930 0.81004 315.42092 DYNA INTERN> 77.13674 123.53887 0.00000 35.23269 34.45885 DYNA EXTERN> -187.20922 -1166.93748 0.00000 -153.71352 0.00000 DYNA PRESS> 0.00000 -210.28061 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 -1003.06465 239.21525 -1242.27991 289.71984 DYNA PROP> 21.04377 -1000.35476 246.27036 2.70989 184.19429 DYNA INTERN> 76.14005 110.58880 0.00000 39.74979 41.13359 DYNA EXTERN> -175.86908 -1180.69826 0.00000 -153.32480 0.00000 DYNA PRESS> 0.00000 -122.79619 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 -1002.83522 237.12511 -1239.96033 287.18841 DYNA PROP> 21.88373 -1000.30460 244.24162 2.53062 565.56305 DYNA INTERN> 87.87853 117.52963 0.00000 36.15446 41.16820 DYNA EXTERN> -189.76127 -1180.81120 0.00000 -152.11868 0.00000 DYNA PRESS> 0.00000 -377.04204 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> 597800 1195.60000 -1002.83522 237.12511 -1239.96033 287.18841 DYNA PROP> 21.88373 -998.47567 244.24162 4.35956 565.56305 DYNA INTERN> 87.87853 117.52963 0.00000 36.15446 41.16820 DYNA EXTERN> -189.76127 -1180.81120 0.00000 -152.11868 0.00000 DYNA PRESS> 0.00000 -377.04204 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 -1002.90103 245.34248 -1248.24351 297.14068 DYNA PROP> 21.58427 -1000.30930 252.49566 2.59173 461.77271 DYNA INTERN> 83.00232 112.66312 0.00000 43.72718 29.81225 DYNA EXTERN> -174.77684 -1194.42714 0.00000 -148.24439 0.00000 DYNA PRESS> 0.00000 -307.84848 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 -1002.33847 241.82496 -1244.16343 292.88052 DYNA PROP> 22.20235 -1000.43685 249.49979 1.90162 860.48149 DYNA INTERN> 89.81025 102.38437 0.00000 39.14240 32.41264 DYNA EXTERN> -184.54467 -1171.61684 0.00000 -151.75158 0.00000 DYNA PRESS> 0.00000 -573.65433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.76847 244.63088 -1247.39935 296.27884 AVER PROP> 21.71966 -1000.37335 251.81676 2.39512 250.12053 AVER INTERN> 83.68445 110.29005 0.00000 38.10978 35.17715 AVER EXTERN> -180.85847 -1183.77364 0.00000 -150.02867 0.00000 AVER PRESS> 0.00000 -166.74702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1196.00000 0.37337 8.25298 8.49956 9.99540 FLUC PROP> 0.64749 0.06845 8.03715 0.39885 261.03298 FLUC INTERN> 6.25625 6.84484 0.00000 3.79182 4.31064 FLUC EXTERN> 6.77925 7.76252 0.00000 2.93973 0.00000 FLUC PRESS> 0.00000 174.02199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.12968579E-05 -2.12968579E-05 E AT STEP 0 : -1000.3627 -1000.3627 CORR. COEFFICIENT : -8.98199440E-02 -8.98199440E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.33847 241.82496 -1244.16343 292.88052 DYNA PROP> 22.20235 -998.75883 249.49979 3.57965 860.48149 DYNA INTERN> 89.81025 102.38437 0.00000 39.14240 32.41264 DYNA EXTERN> -184.54467 -1171.61684 0.00000 -151.75158 0.00000 DYNA PRESS> 0.00000 -573.65433 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 -1002.31345 225.72867 -1228.04212 273.38589 DYNA PROP> 22.50520 -1000.36915 233.44592 1.94430 -86.70264 DYNA INTERN> 88.88927 110.17585 0.00000 48.06466 32.52741 DYNA EXTERN> -180.92518 -1178.78691 0.00000 -147.98722 0.00000 DYNA PRESS> 0.00000 57.80176 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 -1003.20953 249.55530 -1252.76483 302.24294 DYNA PROP> 20.90696 -1000.33678 256.13986 2.87275 429.84062 DYNA INTERN> 86.84123 105.87087 0.00000 35.90716 33.07720 DYNA EXTERN> -176.94212 -1191.05460 0.00000 -146.46458 0.00000 DYNA PRESS> 0.00000 -286.56041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.20953 249.55530 -1252.76483 302.24294 DYNA PROP> 20.90696 -1003.06761 256.13986 0.14192 429.84062 DYNA INTERN> 86.84123 105.87087 0.00000 35.90716 33.07720 DYNA EXTERN> -176.94212 -1191.05460 0.00000 -146.46458 0.00000 DYNA PRESS> 0.00000 -286.56041 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 -1002.76395 250.75420 -1253.51815 303.69495 DYNA PROP> 21.15568 -1000.21768 257.63944 2.54627 278.68329 DYNA INTERN> 83.07992 112.53123 0.00000 26.69035 38.63781 DYNA EXTERN> -185.20065 -1181.20046 0.00000 -148.05635 0.00000 DYNA PRESS> 0.00000 -185.78886 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 -1002.59777 246.46274 -1249.06050 298.49745 DYNA PROP> 20.89764 -1000.23700 253.59451 2.36077 413.42989 DYNA INTERN> 70.29627 114.96507 0.00000 49.09872 35.59522 DYNA EXTERN> -191.90004 -1178.56652 0.00000 -148.54922 0.00000 DYNA PRESS> 0.00000 -275.61993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.59777 246.46274 -1249.06050 298.49745 DYNA PROP> 20.89764 -1000.77807 253.59451 1.81969 413.42989 DYNA INTERN> 70.29627 114.96507 0.00000 49.09872 35.59522 DYNA EXTERN> -191.90004 -1178.56652 0.00000 -148.54922 0.00000 DYNA PRESS> 0.00000 -275.61993 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 -1002.15089 247.22696 -1249.37785 299.42303 DYNA PROP> 22.26435 -1000.18772 254.78012 1.96316 227.94606 DYNA INTERN> 81.02391 116.03585 0.00000 42.45148 36.03268 DYNA EXTERN> -187.46514 -1188.67184 0.00000 -148.78479 0.00000 DYNA PRESS> 0.00000 -151.96404 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 -1002.74771 237.89106 -1240.63876 288.11607 DYNA PROP> 21.13408 -1000.24601 244.98944 2.50170 529.48325 DYNA INTERN> 77.52307 114.01762 0.00000 41.67357 35.52788 DYNA EXTERN> -178.56070 -1180.35047 0.00000 -150.46973 0.00000 DYNA PRESS> 0.00000 -352.98883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74771 237.89106 -1240.63876 288.11607 DYNA PROP> 21.13408 -1001.82498 244.98944 0.92273 529.48325 DYNA INTERN> 77.52307 114.01762 0.00000 41.67357 35.52788 DYNA EXTERN> -178.56070 -1180.35047 0.00000 -150.46973 0.00000 DYNA PRESS> 0.00000 -352.98883 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 -1002.84781 252.91192 -1255.75973 306.30822 DYNA PROP> 20.86835 -1000.26101 259.85354 2.58681 506.62983 DYNA INTERN> 82.26823 120.05148 0.00000 36.63858 27.06426 DYNA EXTERN> -189.76803 -1179.65688 0.00000 -152.35737 0.00000 DYNA PRESS> 0.00000 -337.75322 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 -1002.83984 263.32303 -1266.16287 318.91739 DYNA PROP> 21.37082 -1000.33600 270.38555 2.50384 -104.60266 DYNA INTERN> 80.73306 105.63491 0.00000 33.80136 29.03560 DYNA EXTERN> -178.55233 -1185.01223 0.00000 -151.80325 0.00000 DYNA PRESS> 0.00000 69.73511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.83984 263.32303 -1266.16287 318.91739 DYNA PROP> 21.37082 -1001.95723 270.38555 0.88261 -104.60266 DYNA INTERN> 80.73306 105.63491 0.00000 33.80136 29.03560 DYNA EXTERN> -178.55233 -1185.01223 0.00000 -151.80325 0.00000 DYNA PRESS> 0.00000 69.73511 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 -1002.66161 238.86048 -1241.52208 289.29016 DYNA PROP> 21.13114 -1000.28229 246.15878 2.37932 -40.92460 DYNA INTERN> 76.64601 118.36162 0.00000 35.73897 36.92824 DYNA EXTERN> -177.82620 -1179.62311 0.00000 -151.74762 0.00000 DYNA PRESS> 0.00000 27.28307 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 -1001.31606 222.39355 -1223.70961 269.34663 DYNA PROP> 23.31694 -1000.36869 231.03857 0.94737 310.36268 DYNA INTERN> 89.27644 120.14732 0.00000 43.46349 39.91793 DYNA EXTERN> -187.21921 -1178.30887 0.00000 -150.98670 0.00000 DYNA PRESS> 0.00000 -206.90845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.66376 243.89326 -1246.55702 295.38549 AVER PROP> 21.45136 -1000.28041 251.04955 2.38335 251.60930 AVER INTERN> 81.42251 112.24399 0.00000 40.57739 34.78283 AVER EXTERN> -182.78692 -1183.05475 0.00000 -149.74207 0.00000 AVER PRESS> 0.00000 -167.73954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1198.00000 0.41649 8.90514 9.16883 10.78524 FLUC PROP> 0.68507 0.07468 8.62902 0.44919 234.72393 FLUC INTERN> 6.42515 7.59244 0.00000 4.84403 3.53829 FLUC EXTERN> 7.67811 6.63655 0.00000 2.35908 0.00000 FLUC PRESS> 0.00000 156.48262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.97718685E-05 5.97718685E-05 E AT STEP 0 : -1000.3103 -1000.3103 CORR. COEFFICIENT : 0.23105460 0.23105460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.31606 222.39355 -1223.70961 269.34663 DYNA PROP> 23.31694 -1001.65155 231.03857 -0.33549 310.36268 DYNA INTERN> 89.27644 120.14732 0.00000 43.46349 39.91793 DYNA EXTERN> -187.21921 -1178.30887 0.00000 -150.98670 0.00000 DYNA PRESS> 0.00000 -206.90845 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 -1002.82547 233.34560 -1236.17107 282.61094 DYNA PROP> 21.01550 -1000.08261 240.47704 2.74286 489.57791 DYNA INTERN> 87.95649 126.33068 0.00000 37.35628 33.20061 DYNA EXTERN> -188.77198 -1183.15376 0.00000 -149.08940 0.00000 DYNA PRESS> 0.00000 -326.38527 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 -1001.98783 238.66832 -1240.65615 289.05743 DYNA PROP> 22.68451 -1000.16989 247.06614 1.81794 266.00329 DYNA INTERN> 84.61182 116.02579 0.00000 48.81631 34.98910 DYNA EXTERN> -187.43377 -1191.21799 0.00000 -146.44742 0.00000 DYNA PRESS> 0.00000 -177.33553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.98783 238.66832 -1240.65615 289.05743 DYNA PROP> 22.68451 -999.53935 247.06614 2.44848 266.00329 DYNA INTERN> 84.61182 116.02579 0.00000 48.81631 34.98910 DYNA EXTERN> -187.43377 -1191.21799 0.00000 -146.44742 0.00000 DYNA PRESS> 0.00000 -177.33553 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 -1002.93502 242.36510 -1245.30012 293.53470 DYNA PROP> 20.89152 -1000.05838 249.61560 2.87663 339.56690 DYNA INTERN> 75.46360 110.69118 0.00000 51.46001 37.15691 DYNA EXTERN> -178.02856 -1193.47212 0.00000 -148.57115 0.00000 DYNA PRESS> 0.00000 -226.37794 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 -1002.52802 240.21508 -1242.74311 290.93076 DYNA PROP> 21.32784 -1000.21704 247.76925 2.31098 249.82046 DYNA INTERN> 74.45337 110.88021 0.00000 41.05425 32.96621 DYNA EXTERN> -176.66150 -1174.47955 0.00000 -150.95609 0.00000 DYNA PRESS> 0.00000 -166.54697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.52802 240.21508 -1242.74311 290.93076 DYNA PROP> 21.32784 -1000.37351 247.76925 2.15451 249.82046 DYNA INTERN> 74.45337 110.88021 0.00000 41.05425 32.96621 DYNA EXTERN> -176.66150 -1174.47955 0.00000 -150.95609 0.00000 DYNA PRESS> 0.00000 -166.54697 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 -1002.51753 247.55602 -1250.07355 299.82156 DYNA PROP> 22.04529 -1000.38201 255.13672 2.13552 187.42296 DYNA INTERN> 79.77024 115.88383 0.00000 46.72380 44.57221 DYNA EXTERN> -197.42124 -1184.40590 0.00000 -155.19649 0.00000 DYNA PRESS> 0.00000 -124.94864 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 -1002.66834 235.90896 -1238.57730 285.71550 DYNA PROP> 21.77558 -1000.43525 243.41897 2.23309 308.88029 DYNA INTERN> 77.62715 119.88336 0.00000 42.50787 35.15065 DYNA EXTERN> -175.88889 -1182.53265 0.00000 -155.32480 0.00000 DYNA PRESS> 0.00000 -205.92020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66834 235.90896 -1238.57730 285.71550 DYNA PROP> 21.77558 -1000.36252 243.41897 2.30582 308.88029 DYNA INTERN> 77.62715 119.88336 0.00000 42.50787 35.15065 DYNA EXTERN> -175.88889 -1182.53265 0.00000 -155.32480 0.00000 DYNA PRESS> 0.00000 -205.92020 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 -1002.98142 239.14154 -1242.12296 289.63056 DYNA PROP> 21.63226 -1000.45603 246.44302 2.52539 190.27606 DYNA INTERN> 76.16013 120.28906 0.00000 47.69156 34.86125 DYNA EXTERN> -183.48367 -1184.95249 0.00000 -152.68882 0.00000 DYNA PRESS> 0.00000 -126.85070 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 -1002.76704 230.37086 -1233.13789 279.00816 DYNA PROP> 20.98451 -1000.41880 237.52169 2.34824 -188.75690 DYNA INTERN> 75.55851 118.07439 0.00000 48.63337 35.28108 DYNA EXTERN> -185.02389 -1177.18615 0.00000 -148.47521 0.00000 DYNA PRESS> 0.00000 125.83793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.76704 230.37086 -1233.13789 279.00816 DYNA PROP> 20.98451 -1001.59416 237.52169 1.17287 -188.75690 DYNA INTERN> 75.55851 118.07439 0.00000 48.63337 35.28108 DYNA EXTERN> -185.02389 -1177.18615 0.00000 -148.47521 0.00000 DYNA PRESS> 0.00000 125.83793 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 -1003.27618 241.94726 -1245.22344 293.02864 DYNA PROP> 19.62605 -1000.38611 248.71981 2.89007 87.62533 DYNA INTERN> 65.98992 111.70963 0.00000 46.27061 30.23115 DYNA EXTERN> -180.88376 -1170.22219 0.00000 -148.31882 0.00000 DYNA PRESS> 0.00000 -58.41688 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 -1002.20565 230.11736 -1232.32300 278.70113 DYNA PROP> 21.45691 -1000.33712 237.87927 1.86853 500.88366 DYNA INTERN> 79.97054 130.59518 0.00000 43.54973 32.75240 DYNA EXTERN> -184.48004 -1186.95863 0.00000 -147.75218 0.00000 DYNA PRESS> 0.00000 -333.92244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.73954 244.58697 -1247.32652 296.22566 AVER PROP> 21.47155 -1000.28564 251.94341 2.45391 247.77857 AVER INTERN> 80.50355 113.52401 0.00000 42.53306 33.91803 AVER EXTERN> -181.96506 -1185.30084 0.00000 -150.53926 0.00000 AVER PRESS> 0.00000 -165.18571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1200.00000 0.42088 8.85197 9.07051 10.72085 FLUC PROP> 0.71164 0.15315 8.67156 0.44513 274.29665 FLUC INTERN> 6.33460 7.53251 0.00000 4.34574 3.80811 FLUC EXTERN> 6.61544 6.41912 0.00000 2.99545 0.00000 FLUC PRESS> 0.00000 182.86443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.27090386E-04 -4.27090386E-04 E AT STEP 0 : -1000.0719 -1000.0719 CORR. COEFFICIENT : -0.80505313 -0.80505313 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.20565 230.11736 -1232.32300 278.70113 DYNA PROP> 21.45691 -999.32425 237.87927 2.88139 500.88366 DYNA INTERN> 79.97054 130.59518 0.00000 43.54973 32.75240 DYNA EXTERN> -184.48004 -1186.95863 0.00000 -147.75218 0.00000 DYNA PRESS> 0.00000 -333.92244 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 -1002.59194 239.61752 -1242.20946 290.20703 DYNA PROP> 20.90367 -1000.27269 246.72061 2.31926 155.38708 DYNA INTERN> 78.11888 114.08513 0.00000 41.02728 35.33748 DYNA EXTERN> -181.94801 -1181.95372 0.00000 -146.87650 0.00000 DYNA PRESS> 0.00000 -103.59138 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 -1003.26304 256.59679 -1259.85982 310.77106 DYNA PROP> 19.61093 -1000.23867 262.79231 3.02436 487.72748 DYNA INTERN> 75.81062 114.33949 0.00000 38.67097 36.51485 DYNA EXTERN> -197.67317 -1179.43538 0.00000 -148.08720 0.00000 DYNA PRESS> 0.00000 -325.15166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.26304 256.59679 -1259.85982 310.77106 DYNA PROP> 19.61093 -1001.85619 262.79231 1.40685 487.72748 DYNA INTERN> 75.81062 114.33949 0.00000 38.67097 36.51485 DYNA EXTERN> -197.67317 -1179.43538 0.00000 -148.08720 0.00000 DYNA PRESS> 0.00000 -325.15166 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 -1002.01210 239.06799 -1241.08009 289.54148 DYNA PROP> 21.33689 -1000.26559 246.37850 1.74652 267.87629 DYNA INTERN> 83.39975 105.95112 0.00000 42.74157 47.62237 DYNA EXTERN> -192.89424 -1179.69721 0.00000 -148.20346 0.00000 DYNA PRESS> 0.00000 -178.58420 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 -1002.41588 240.78470 -1243.20058 291.62063 DYNA PROP> 20.62193 -1000.18899 247.63595 2.22690 465.50350 DYNA INTERN> 82.25992 111.85137 0.00000 33.96416 40.56169 DYNA EXTERN> -175.37887 -1188.88856 0.00000 -147.57029 0.00000 DYNA PRESS> 0.00000 -310.33566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41588 240.78470 -1243.20058 291.62063 DYNA PROP> 20.62193 -999.01938 247.63595 3.39651 465.50350 DYNA INTERN> 82.25992 111.85137 0.00000 33.96416 40.56169 DYNA EXTERN> -175.37887 -1188.88856 0.00000 -147.57029 0.00000 DYNA PRESS> 0.00000 -310.33566 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 -1003.54401 266.40445 -1269.94846 322.64938 DYNA PROP> 19.78640 -1000.08435 272.34806 3.45966 148.72966 DYNA INTERN> 70.34955 98.94707 0.00000 37.38255 30.90192 DYNA EXTERN> -173.54966 -1188.26298 0.00000 -145.71692 0.00000 DYNA PRESS> 0.00000 -99.15310 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 -1003.03539 238.40954 -1241.44493 288.74401 DYNA PROP> 20.10576 -1000.15240 244.96092 2.88299 -3.89131 DYNA INTERN> 68.37495 114.67257 0.00000 54.13401 33.33904 DYNA EXTERN> -174.70673 -1190.60865 0.00000 -146.65012 0.00000 DYNA PRESS> 0.00000 2.59421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.03539 238.40954 -1241.44493 288.74401 DYNA PROP> 20.10576 -1000.18192 244.96092 2.85347 -3.89131 DYNA INTERN> 68.37495 114.67257 0.00000 54.13401 33.33904 DYNA EXTERN> -174.70673 -1190.60865 0.00000 -146.65012 0.00000 DYNA PRESS> 0.00000 2.59421 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 -1002.55626 243.15280 -1245.70906 294.48870 DYNA PROP> 21.16386 -1000.15662 249.92227 2.39964 22.06456 DYNA INTERN> 80.96099 113.97425 0.00000 43.22988 31.49525 DYNA EXTERN> -178.56866 -1190.11451 0.00000 -146.68626 0.00000 DYNA PRESS> 0.00000 -14.70971 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 -1002.61963 258.13576 -1260.75539 312.63496 DYNA PROP> 21.20726 -1000.12448 265.11244 2.49515 270.53890 DYNA INTERN> 78.05040 106.39884 0.00000 29.60582 30.66455 DYNA EXTERN> -179.82900 -1175.25384 0.00000 -150.39217 0.00000 DYNA PRESS> 0.00000 -180.35927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.61963 258.13576 -1260.75539 312.63496 DYNA PROP> 21.20726 -999.13101 265.11244 3.48862 270.53890 DYNA INTERN> 78.05040 106.39884 0.00000 29.60582 30.66455 DYNA EXTERN> -179.82900 -1175.25384 0.00000 -150.39217 0.00000 DYNA PRESS> 0.00000 -180.35927 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 -1003.37531 244.98202 -1248.35733 296.70412 DYNA PROP> 20.27770 -1000.22894 251.44003 3.14637 85.97375 DYNA INTERN> 77.99021 111.08887 0.00000 41.02371 31.71426 DYNA EXTERN> -186.10602 -1172.41153 0.00000 -151.65684 0.00000 DYNA PRESS> 0.00000 -57.31583 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 -1002.67754 236.67856 -1239.35610 286.64758 DYNA PROP> 21.11129 -1000.26156 243.77821 2.41598 373.58910 DYNA INTERN> 73.97789 113.70437 0.00000 37.69941 41.13565 DYNA EXTERN> -184.52831 -1171.58018 0.00000 -149.76493 0.00000 DYNA PRESS> 0.00000 -249.05940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.54871 244.04855 -1246.59726 295.57356 AVER PROP> 21.06640 -1000.21631 251.04564 2.33240 257.06949 AVER INTERN> 79.30487 111.49608 0.00000 39.82204 35.29261 AVER EXTERN> -182.46126 -1182.01603 0.00000 -148.03557 0.00000 AVER PRESS> 0.00000 -171.37966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1202.00000 0.41089 8.61360 8.87881 10.43216 FLUC PROP> 0.69328 0.07354 8.34624 0.44128 237.59812 FLUC INTERN> 6.19104 7.34216 0.00000 4.90074 4.52133 FLUC EXTERN> 7.00855 6.30718 0.00000 1.51487 0.00000 FLUC PRESS> 0.00000 158.39875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36067452E-04 1.36067452E-04 E AT STEP 0 : -1000.2844 -1000.2844 CORR. COEFFICIENT : 0.53413199 0.53413199 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.67754 236.67856 -1239.35610 286.64758 DYNA PROP> 21.11129 -1001.04094 243.77821 1.63660 373.58910 DYNA INTERN> 73.97789 113.70437 0.00000 37.69941 41.13565 DYNA EXTERN> -184.52831 -1171.58018 0.00000 -149.76493 0.00000 DYNA PRESS> 0.00000 -249.05940 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 -1001.81560 231.22956 -1233.04516 280.04816 DYNA PROP> 21.89939 -1000.15839 239.11354 1.65721 -82.66940 DYNA INTERN> 84.46790 116.03419 0.00000 35.22275 28.65331 DYNA EXTERN> -168.35650 -1186.17119 0.00000 -142.89563 0.00000 DYNA PRESS> 0.00000 55.11294 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 -1003.15879 252.32965 -1255.48844 305.60302 DYNA PROP> 19.67972 -1000.06924 258.79072 3.08955 122.49576 DYNA INTERN> 69.32393 110.26031 0.00000 39.35466 32.39146 DYNA EXTERN> -182.62414 -1178.30824 0.00000 -145.88642 0.00000 DYNA PRESS> 0.00000 -81.66384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.15879 252.32965 -1255.48844 305.60302 DYNA PROP> 19.67972 -998.45074 258.79072 4.70805 122.49576 DYNA INTERN> 69.32393 110.26031 0.00000 39.35466 32.39146 DYNA EXTERN> -182.62414 -1178.30824 0.00000 -145.88642 0.00000 DYNA PRESS> 0.00000 -81.66384 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 -1001.74572 229.17523 -1230.92095 277.56010 DYNA PROP> 22.53522 -1000.18979 237.09175 1.55592 107.71297 DYNA INTERN> 89.17108 126.26208 0.00000 35.32919 25.03952 DYNA EXTERN> -178.61787 -1182.51924 0.00000 -145.58570 0.00000 DYNA PRESS> 0.00000 -71.80865 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 -1002.13847 245.93137 -1248.06984 297.85390 DYNA PROP> 21.34531 -1000.09864 253.26321 2.03983 195.26545 DYNA INTERN> 78.64852 118.35968 0.00000 38.41480 34.57906 DYNA EXTERN> -185.90369 -1185.81652 0.00000 -146.35168 0.00000 DYNA PRESS> 0.00000 -130.17697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.13847 245.93137 -1248.06984 297.85390 DYNA PROP> 21.34531 -998.14171 253.26321 3.99676 195.26545 DYNA INTERN> 78.64852 118.35968 0.00000 38.41480 34.57906 DYNA EXTERN> -185.90369 -1185.81652 0.00000 -146.35168 0.00000 DYNA PRESS> 0.00000 -130.17697 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 -1002.43731 244.81289 -1247.25020 296.49927 DYNA PROP> 20.72408 -1000.08716 251.69046 2.35015 296.03383 DYNA INTERN> 74.63653 113.22993 0.00000 44.31093 29.26524 DYNA EXTERN> -185.76955 -1175.72090 0.00000 -147.20237 0.00000 DYNA PRESS> 0.00000 -197.35589 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 -1002.41196 236.34923 -1238.76120 286.24872 DYNA PROP> 21.54352 -1000.20051 243.54393 2.21145 256.75339 DYNA INTERN> 86.55478 116.28638 0.00000 32.36091 37.48705 DYNA EXTERN> -181.29896 -1184.70966 0.00000 -145.44170 0.00000 DYNA PRESS> 0.00000 -171.16893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03484 OLD TEMPERATURE - 286.2487 NEW TEMPERATURE - 306.5400 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7303635 VELOCITY : 1.35361290E-14 1.42166255E-15 -1.25116398E-02 ANGULAR MOMENTUM : 445.14820 -149.05199 2.89341738E-10 KINETIC ENERGY : 0.27529053 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.70586 252.05533 -1238.76120 305.27079 DYNA PROP> 21.54352 -984.30497 259.25509 2.40089 259.05436 DYNA INTERN> 86.55478 116.28638 0.00000 32.36091 37.48705 DYNA EXTERN> -181.29896 -1184.70966 0.00000 -145.44170 0.00000 DYNA PRESS> 0.00000 -172.70291 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 -986.90782 256.42580 -1243.33362 310.56397 DYNA PROP> 21.17050 -984.15756 263.28442 2.75026 457.38734 DYNA INTERN> 84.57121 110.61606 0.00000 38.35466 34.81233 DYNA EXTERN> -190.37694 -1172.08893 0.00000 -149.22201 0.00000 DYNA PRESS> 0.00000 -304.92489 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 -985.99896 232.73550 -1218.73446 281.87204 DYNA PROP> 22.59577 -984.29228 240.79681 1.70667 124.82873 DYNA INTERN> 90.11466 114.82663 0.00000 41.87934 36.24406 DYNA EXTERN> -172.16998 -1181.76578 0.00000 -147.86339 0.00000 DYNA PRESS> 0.00000 -83.21916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99072 OLD TEMPERATURE - 281.8720 NEW TEMPERATURE - 276.6638 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7302925 VELOCITY : -9.99860780E-15 2.73448606E-15 1.01472494E-03 ANGULAR MOMENTUM : 136.38660 78.962726 -3.75597709E-10 KINETIC ENERGY : 1.81075412E-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> 601800 1203.60000 -990.35333 228.38113 -1218.73446 276.59835 DYNA PROP> 22.59577 -987.66967 236.44006 2.68366 124.13924 DYNA INTERN> 90.11466 114.82663 0.00000 41.87934 36.24406 DYNA EXTERN> -172.16998 -1181.76578 0.00000 -147.86339 0.00000 DYNA PRESS> 0.00000 -82.75949 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 -990.66301 248.78786 -1239.45087 301.31347 DYNA PROP> 21.59393 -988.64721 256.22578 2.01579 805.07751 DYNA INTERN> 83.22727 126.28304 0.00000 38.93334 33.69218 DYNA EXTERN> -186.57910 -1187.16353 0.00000 -147.84406 0.00000 DYNA PRESS> 0.00000 -536.71834 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 -990.59805 242.92610 -1233.52415 294.21413 DYNA PROP> 21.54129 -988.57345 250.43689 2.02460 179.58153 DYNA INTERN> 87.21115 121.92623 0.00000 36.31057 33.68885 DYNA EXTERN> -181.01315 -1185.76986 0.00000 -145.87794 0.00000 DYNA PRESS> 0.00000 -119.72102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.01891 244.44367 -1241.46257 296.05210 AVER PROP> 21.19868 -994.63895 251.58062 2.37996 241.33326 AVER INTERN> 80.57297 113.41811 0.00000 39.96584 34.96985 AVER EXTERN> -182.10821 -1181.67322 0.00000 -146.60791 0.00000 AVER PRESS> 0.00000 -160.88884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1204.00000 6.86554 9.32393 9.56889 11.29245 FLUC PROP> 0.68096 6.87750 9.13366 0.42026 239.62001 FLUC INTERN> 6.18950 7.25618 0.00000 4.54986 4.23056 FLUC EXTERN> 7.57520 7.39394 0.00000 1.48760 0.00000 FLUC PRESS> 0.00000 159.74668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.87610205E-02 1.87610205E-02 E AT STEP 0 : -1004.0288 -1004.0288 CORR. COEFFICIENT : 0.78747221 0.78747221 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.59805 242.92610 -1233.52415 294.21413 DYNA PROP> 21.54129 -984.81483 250.43689 5.78322 179.58153 DYNA INTERN> 87.21115 121.92623 0.00000 36.31057 33.68885 DYNA EXTERN> -181.01315 -1185.76986 0.00000 -145.87794 0.00000 DYNA PRESS> 0.00000 -119.72102 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 -991.69765 256.53858 -1248.23623 310.70057 DYNA PROP> 19.57215 -988.56022 262.93467 3.13743 401.00369 DYNA INTERN> 65.21569 111.02402 0.00000 43.04419 38.67370 DYNA EXTERN> -184.78682 -1176.31635 0.00000 -145.09066 0.00000 DYNA PRESS> 0.00000 -267.33579 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 -991.24557 250.97918 -1242.22475 303.96743 DYNA PROP> 21.20755 -988.61483 257.88668 2.63074 253.18468 DYNA INTERN> 75.57085 106.38487 0.00000 38.65493 34.31409 DYNA EXTERN> -180.85656 -1168.11716 0.00000 -148.17578 0.00000 DYNA PRESS> 0.00000 -168.78979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99088 OLD TEMPERATURE - 303.9674 NEW TEMPERATURE - 298.4469 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6649945 VELOCITY : -3.67505355E-15 -1.25505801E-15 5.96684103E-03 ANGULAR MOMENTUM : 191.45572 63.360498 3.51463566E-10 KINETIC ENERGY : 6.26111592E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.96178 246.26297 -1242.22475 298.25551 DYNA PROP> 21.20755 -993.65937 253.16878 2.30241 252.54788 DYNA INTERN> 75.57085 106.38487 0.00000 38.65493 34.31409 DYNA EXTERN> -180.85656 -1168.11716 0.00000 -148.17578 0.00000 DYNA PRESS> 0.00000 -168.36525 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 -995.74019 241.75569 -1237.49587 292.79662 DYNA PROP> 21.95064 -993.44701 248.89418 2.29318 304.65698 DYNA INTERN> 92.43727 111.12592 0.00000 38.93390 31.42155 DYNA EXTERN> -187.89533 -1175.70187 0.00000 -147.81731 0.00000 DYNA PRESS> 0.00000 -203.10465 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 -996.61211 251.29291 -1247.90503 304.34740 DYNA PROP> 20.23016 -993.34233 257.51666 3.26978 -328.85990 DYNA INTERN> 64.99431 113.63580 0.00000 39.04684 36.21058 DYNA EXTERN> -175.05771 -1179.87015 0.00000 -146.86471 0.00000 DYNA PRESS> 0.00000 219.23993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61211 251.29291 -1247.90503 304.34740 DYNA PROP> 20.23016 -993.64197 257.51666 2.97014 -328.85990 DYNA INTERN> 64.99431 113.63580 0.00000 39.04684 36.21058 DYNA EXTERN> -175.05771 -1179.87015 0.00000 -146.86471 0.00000 DYNA PRESS> 0.00000 219.23993 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 -995.17008 233.03035 -1228.20043 282.22914 DYNA PROP> 22.03982 -993.49260 240.55875 1.67749 -1.37523 DYNA INTERN> 84.49048 114.57459 0.00000 40.03477 34.92262 DYNA EXTERN> -168.53383 -1186.23314 0.00000 -147.45593 0.00000 DYNA PRESS> 0.00000 0.91682 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 -996.46714 264.92020 -1261.38735 320.85177 DYNA PROP> 19.51733 -993.35787 271.13653 3.10927 333.28594 DYNA INTERN> 75.35962 109.50360 0.00000 38.09410 34.35976 DYNA EXTERN> -187.24511 -1181.66498 0.00000 -149.79433 0.00000 DYNA PRESS> 0.00000 -222.19062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46714 264.92020 -1261.38735 320.85177 DYNA PROP> 19.51733 -993.26971 271.13653 3.19744 333.28594 DYNA INTERN> 75.35962 109.50360 0.00000 38.09410 34.35976 DYNA EXTERN> -187.24511 -1181.66498 0.00000 -149.79433 0.00000 DYNA PRESS> 0.00000 -222.19062 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 -995.63480 245.27558 -1240.91038 297.05965 DYNA PROP> 21.52397 -993.40663 252.33869 2.22817 27.05938 DYNA INTERN> 91.59552 113.89819 0.00000 40.05630 34.28103 DYNA EXTERN> -191.40153 -1180.26914 0.00000 -149.07076 0.00000 DYNA PRESS> 0.00000 -18.03959 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 -995.57725 242.85659 -1238.43384 294.12995 DYNA PROP> 21.11845 -993.38773 249.87323 2.18952 296.06106 DYNA INTERN> 74.03292 124.58232 0.00000 41.39135 39.82958 DYNA EXTERN> -182.05413 -1187.90701 0.00000 -148.30888 0.00000 DYNA PRESS> 0.00000 -197.37404 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> 602800 1205.60000 -995.57725 242.85659 -1238.43384 294.12995 DYNA PROP> 21.11845 -993.95497 249.87323 1.62228 296.06106 DYNA INTERN> 74.03292 124.58232 0.00000 41.39135 39.82958 DYNA EXTERN> -182.05413 -1187.90701 0.00000 -148.30888 0.00000 DYNA PRESS> 0.00000 -197.37404 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 -995.72406 246.44575 -1242.16981 298.47688 DYNA PROP> 21.29116 -993.36517 253.43742 2.35889 454.25401 DYNA INTERN> 85.56661 117.36883 0.00000 42.24533 31.71819 DYNA EXTERN> -180.64218 -1192.61713 0.00000 -145.80946 0.00000 DYNA PRESS> 0.00000 -302.83601 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 -995.79040 247.30795 -1243.09834 299.52111 DYNA PROP> 21.39115 -993.43499 254.22459 2.35541 -117.85157 DYNA INTERN> 82.66113 112.53975 0.00000 34.43953 40.71490 DYNA EXTERN> -186.73385 -1178.55102 0.00000 -148.16877 0.00000 DYNA PRESS> 0.00000 78.56771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.78922 246.82342 -1241.61264 298.93428 AVER PROP> 21.13509 -992.44979 253.84421 2.33943 249.38285 AVER INTERN> 80.99511 114.04701 0.00000 39.89472 35.94207 AVER EXTERN> -181.41537 -1183.32503 0.00000 -147.75114 0.00000 AVER PRESS> 0.00000 -166.25523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1206.00000 1.94431 8.78232 8.89169 10.63650 FLUC PROP> 0.64760 1.92692 8.56655 0.42623 249.83204 FLUC INTERN> 5.88207 6.95456 0.00000 3.29487 3.95204 FLUC EXTERN> 6.89364 7.37331 0.00000 1.45212 0.00000 FLUC PRESS> 0.00000 166.55469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.59038528E-03 -4.59038528E-03 E AT STEP 0 : -990.15230 -990.15230 CORR. COEFFICIENT : -0.68769471 -0.68769471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.79040 247.30795 -1243.09834 299.52111 DYNA PROP> 21.39115 -993.76369 254.22459 2.02670 -117.85157 DYNA INTERN> 82.66113 112.53975 0.00000 34.43953 40.71490 DYNA EXTERN> -186.73385 -1178.55102 0.00000 -148.16877 0.00000 DYNA PRESS> 0.00000 78.56771 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 -995.98771 256.32713 -1252.31484 310.44447 DYNA PROP> 21.44705 -993.50051 263.25780 2.48720 51.63132 DYNA INTERN> 79.12780 110.49336 0.00000 39.76311 25.74737 DYNA EXTERN> -176.62556 -1178.64256 0.00000 -152.17834 0.00000 DYNA PRESS> 0.00000 -34.42088 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 -995.22677 236.30870 -1231.53546 286.19963 DYNA PROP> 21.80644 -993.46420 243.79985 1.76256 354.84203 DYNA INTERN> 86.32388 114.61421 0.00000 46.01557 38.62985 DYNA EXTERN> -186.46269 -1177.96409 0.00000 -152.69219 0.00000 DYNA PRESS> 0.00000 -236.56135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.22677 236.30870 -1231.53546 286.19963 DYNA PROP> 21.80644 -994.33797 243.79985 0.88880 354.84203 DYNA INTERN> 86.32388 114.61421 0.00000 46.01557 38.62985 DYNA EXTERN> -186.46269 -1177.96409 0.00000 -152.69219 0.00000 DYNA PRESS> 0.00000 -236.56135 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 -995.94001 239.42365 -1235.36366 289.97222 DYNA PROP> 21.67799 -993.45206 246.41652 2.48795 6.01845 DYNA INTERN> 78.45817 118.04389 0.00000 32.03425 38.82145 DYNA EXTERN> -176.88748 -1173.59412 0.00000 -152.23983 0.00000 DYNA PRESS> 0.00000 -4.01230 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 -995.85304 259.14576 -1254.99880 313.85819 DYNA PROP> 21.58942 -993.43713 265.99853 2.41591 372.70635 DYNA INTERN> 79.98878 108.89716 0.00000 37.90017 36.49338 DYNA EXTERN> -176.77599 -1189.52786 0.00000 -151.97444 0.00000 DYNA PRESS> 0.00000 -248.47090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.85304 259.14576 -1254.99880 313.85819 DYNA PROP> 21.58942 -993.85146 265.99853 2.00158 372.70635 DYNA INTERN> 79.98878 108.89716 0.00000 37.90017 36.49338 DYNA EXTERN> -176.77599 -1189.52786 0.00000 -151.97444 0.00000 DYNA PRESS> 0.00000 -248.47090 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 -996.37809 246.00383 -1242.38191 297.94165 DYNA PROP> 20.42722 -993.34723 252.32940 3.03086 42.91345 DYNA INTERN> 76.19971 110.41116 0.00000 34.76849 41.09321 DYNA EXTERN> -164.02240 -1189.30623 0.00000 -151.52586 0.00000 DYNA PRESS> 0.00000 -28.60897 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 -995.91678 249.95630 -1245.87308 302.72860 DYNA PROP> 20.66882 -993.28482 256.63864 2.63196 146.06195 DYNA INTERN> 72.42259 115.68460 0.00000 40.92627 45.29206 DYNA EXTERN> -188.87123 -1183.55046 0.00000 -147.77690 0.00000 DYNA PRESS> 0.00000 -97.37463 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> 603600 1207.20000 -995.91678 249.95630 -1245.87308 302.72860 DYNA PROP> 20.66882 -996.49209 256.63864 -0.57531 146.06195 DYNA INTERN> 72.42259 115.68460 0.00000 40.92627 45.29206 DYNA EXTERN> -188.87123 -1183.55046 0.00000 -147.77690 0.00000 DYNA PRESS> 0.00000 -97.37463 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 -994.90601 242.35357 -1237.25958 293.52073 DYNA PROP> 21.79225 -993.25059 249.95724 1.65543 410.18008 DYNA INTERN> 77.78584 114.21327 0.00000 39.95549 39.36662 DYNA EXTERN> -185.33974 -1176.21431 0.00000 -147.02675 0.00000 DYNA PRESS> 0.00000 -273.45339 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 -995.86066 248.72954 -1244.59020 301.24283 DYNA PROP> 20.96553 -993.15635 255.55098 2.70431 366.52276 DYNA INTERN> 83.14914 104.94407 0.00000 39.58463 42.48652 DYNA EXTERN> -179.11981 -1191.36308 0.00000 -144.27167 0.00000 DYNA PRESS> 0.00000 -244.34851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.86066 248.72954 -1244.59020 301.24283 DYNA PROP> 20.96553 -993.63642 255.55098 2.22424 366.52276 DYNA INTERN> 83.14914 104.94407 0.00000 39.58463 42.48652 DYNA EXTERN> -179.11981 -1191.36308 0.00000 -144.27167 0.00000 DYNA PRESS> 0.00000 -244.34851 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 -995.48416 251.69424 -1247.17841 304.83346 DYNA PROP> 21.34160 -993.16722 259.02074 2.31694 263.48567 DYNA INTERN> 78.18592 108.22371 0.00000 39.44305 33.02480 DYNA EXTERN> -182.89181 -1173.99687 0.00000 -149.16720 0.00000 DYNA PRESS> 0.00000 -175.65712 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 -995.71348 240.17917 -1235.89265 290.88726 DYNA PROP> 21.71343 -993.18834 247.39527 2.52514 169.93812 DYNA INTERN> 84.22517 112.82870 0.00000 47.86838 38.25475 DYNA EXTERN> -182.70994 -1187.60440 0.00000 -148.75532 0.00000 DYNA PRESS> 0.00000 -113.29208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.68066 246.48211 -1242.16277 298.52091 AVER PROP> 21.24593 -993.33767 253.50902 2.34299 250.14286 AVER INTERN> 80.37922 110.96887 0.00000 40.88979 37.56478 AVER EXTERN> -182.05927 -1180.23975 0.00000 -149.66640 0.00000 AVER PRESS> 0.00000 -166.76191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1208.00000 0.39046 8.15245 8.39925 9.87364 FLUC PROP> 0.63843 0.12857 7.91944 0.40859 284.93770 FLUC INTERN> 6.14056 7.45040 0.00000 4.58198 4.62671 FLUC EXTERN> 7.94305 6.41895 0.00000 2.76372 0.00000 FLUC PRESS> 0.00000 189.95847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.91143599E-04 3.91143599E-04 E AT STEP 0 : -993.53344 -993.53344 CORR. COEFFICIENT : 0.87824959 0.87824959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.71348 240.17917 -1235.89265 290.88726 DYNA PROP> 21.71343 -991.16057 247.39527 4.55292 169.93812 DYNA INTERN> 84.22517 112.82870 0.00000 47.86838 38.25475 DYNA EXTERN> -182.70994 -1187.60440 0.00000 -148.75532 0.00000 DYNA PRESS> 0.00000 -113.29208 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 -995.63126 252.04654 -1247.67780 305.26014 DYNA PROP> 21.25305 -993.29900 259.30623 2.33226 299.47937 DYNA INTERN> 78.04505 109.88622 0.00000 42.41977 41.30777 DYNA EXTERN> -182.86710 -1185.80212 0.00000 -150.66740 0.00000 DYNA PRESS> 0.00000 -199.65291 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 -996.60858 251.05261 -1247.66119 304.05637 DYNA PROP> 20.18411 -993.35442 257.35020 3.25416 401.49763 DYNA INTERN> 74.64607 104.94961 0.00000 51.00887 44.00161 DYNA EXTERN> -192.06518 -1178.72442 0.00000 -151.47775 0.00000 DYNA PRESS> 0.00000 -267.66509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.60858 251.05261 -1247.66119 304.05637 DYNA PROP> 20.18411 -996.70077 257.35020 -0.09218 401.49763 DYNA INTERN> 74.64607 104.94961 0.00000 51.00887 44.00161 DYNA EXTERN> -192.06518 -1178.72442 0.00000 -151.47775 0.00000 DYNA PRESS> 0.00000 -267.66509 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 -995.35303 242.65178 -1238.00481 293.88190 DYNA PROP> 21.89591 -993.32939 250.02396 2.02364 955.38277 DYNA INTERN> 90.49485 110.16731 0.00000 42.38372 37.99705 DYNA EXTERN> -179.62747 -1191.10852 0.00000 -148.31175 0.00000 DYNA PRESS> 0.00000 -636.92185 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 -995.48077 241.30547 -1236.78624 292.25135 DYNA PROP> 21.11092 -993.22920 248.46235 2.25157 281.40417 DYNA INTERN> 77.47510 112.40302 0.00000 46.54235 37.83818 DYNA EXTERN> -181.26682 -1185.13368 0.00000 -144.64439 0.00000 DYNA PRESS> 0.00000 -187.60278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.48077 241.30547 -1236.78624 292.25135 DYNA PROP> 21.11092 -994.23545 248.46235 1.24532 281.40417 DYNA INTERN> 77.47510 112.40302 0.00000 46.54235 37.83818 DYNA EXTERN> -181.26682 -1185.13368 0.00000 -144.64439 0.00000 DYNA PRESS> 0.00000 -187.60278 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 -995.59567 243.26031 -1238.85598 294.61891 DYNA PROP> 21.02388 -993.33352 250.37239 2.26215 23.95837 DYNA INTERN> 81.14178 116.88757 0.00000 36.13864 39.39878 DYNA EXTERN> -180.17359 -1186.91863 0.00000 -145.33052 0.00000 DYNA PRESS> 0.00000 -15.97224 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 -995.67815 242.59875 -1238.27690 293.81767 DYNA PROP> 21.02861 -993.32019 249.48071 2.35796 -132.29062 DYNA INTERN> 78.38350 111.21154 0.00000 51.77969 34.18205 DYNA EXTERN> -193.47557 -1177.00303 0.00000 -143.35507 0.00000 DYNA PRESS> 0.00000 88.19374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.67815 242.59875 -1238.27690 293.81767 DYNA PROP> 21.02861 -992.99209 249.48071 2.68606 -132.29062 DYNA INTERN> 78.38350 111.21154 0.00000 51.77969 34.18205 DYNA EXTERN> -193.47557 -1177.00303 0.00000 -143.35507 0.00000 DYNA PRESS> 0.00000 88.19374 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 -996.16430 261.66106 -1257.82536 316.90454 DYNA PROP> 20.25061 -993.31215 268.00376 2.85215 -34.63284 DYNA INTERN> 70.33425 117.51161 0.00000 39.00644 34.95601 DYNA EXTERN> -187.78955 -1188.06203 0.00000 -143.78208 0.00000 DYNA PRESS> 0.00000 23.08856 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 -996.45473 261.18775 -1257.64248 316.33129 DYNA PROP> 20.01298 -993.25059 267.31298 3.20414 269.69227 DYNA INTERN> 77.05133 107.52578 0.00000 38.68473 37.44787 DYNA EXTERN> -176.56382 -1192.14056 0.00000 -149.64781 0.00000 DYNA PRESS> 0.00000 -179.79485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99151 OLD TEMPERATURE - 316.3313 NEW TEMPERATURE - 310.9842 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8363626 VELOCITY : -2.33742560E-14 4.75501582E-15 8.32312202E-03 ANGULAR MOMENTUM : 29.352586 202.34927 6.78389292E-10 KINETIC ENERGY : 0.12182469 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.09199 256.55049 -1257.64248 310.71499 DYNA PROP> 20.01298 -999.05110 262.67422 2.04089 269.05772 DYNA INTERN> 77.05133 107.52578 0.00000 38.68473 37.44787 DYNA EXTERN> -176.56382 -1192.14056 0.00000 -149.64781 0.00000 DYNA PRESS> 0.00000 -179.37181 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 -1000.35778 248.26735 -1248.62513 300.68306 DYNA PROP> 20.99195 -998.00184 254.89274 2.35594 474.05070 DYNA INTERN> 83.52508 105.57217 0.00000 40.65203 35.62493 DYNA EXTERN> -187.72958 -1177.40906 0.00000 -148.86070 0.00000 DYNA PRESS> 0.00000 -316.03380 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 -1001.01603 251.99104 -1253.00706 305.19292 DYNA PROP> 20.55655 -998.07557 258.22165 2.94046 282.30358 DYNA INTERN> 81.60606 103.13698 0.00000 47.09096 31.83363 DYNA EXTERN> -174.87283 -1189.65051 0.00000 -152.15134 0.00000 DYNA PRESS> 0.00000 -188.20239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.60142 246.00391 -1242.60533 297.94175 AVER PROP> 21.19978 -994.26580 253.01227 2.33562 259.97862 AVER INTERN> 79.74201 111.30116 0.00000 43.34926 37.39018 AVER EXTERN> -183.91757 -1182.80506 0.00000 -147.66530 0.00000 AVER PRESS> 0.00000 -173.31908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1210.00000 1.89570 8.73737 8.72832 10.58206 FLUC PROP> 0.71377 1.89411 8.51781 0.44923 259.44770 FLUC INTERN> 6.38942 7.06200 0.00000 5.32973 4.35571 FLUC EXTERN> 6.96080 6.09825 0.00000 2.92328 0.00000 FLUC PRESS> 0.00000 172.96513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.56307905E-03 -4.56307905E-03 E AT STEP 0 : -991.98197 -991.98197 CORR. COEFFICIENT : -0.69544218 -0.69544218 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.01603 251.99104 -1253.00706 305.19292 DYNA PROP> 20.55655 -999.95464 258.22165 1.06138 282.30358 DYNA INTERN> 81.60606 103.13698 0.00000 47.09096 31.83363 DYNA EXTERN> -174.87283 -1189.65051 0.00000 -152.15134 0.00000 DYNA PRESS> 0.00000 -188.20239 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 -999.96697 238.07389 -1238.04086 288.33750 DYNA PROP> 21.47157 -998.16038 245.29269 1.80659 64.87441 DYNA INTERN> 77.93958 100.12501 0.00000 45.66206 35.84005 DYNA EXTERN> -165.59658 -1180.60094 0.00000 -151.41004 0.00000 DYNA PRESS> 0.00000 -43.24961 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 -1001.11537 265.73136 -1266.84672 321.83418 DYNA PROP> 20.03273 -998.06026 272.14217 3.05510 388.09384 DYNA INTERN> 72.45391 95.94689 0.00000 42.32730 27.92314 DYNA EXTERN> -169.95833 -1182.71831 0.00000 -152.82132 0.00000 DYNA PRESS> 0.00000 -258.72923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03818 OLD TEMPERATURE - 321.8342 NEW TEMPERATURE - 346.8800 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8420556 VELOCITY : 9.34614177E-15 8.21816785E-16 -5.36781628E-04 ANGULAR MOMENTUM : -145.02583 -172.64360 1.37741136E-10 KINETIC ENERGY : 5.06708389E-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> 605200 1210.40000 -980.52952 286.31721 -1266.84672 346.76624 DYNA PROP> 20.03273 -978.39350 292.73335 2.13602 390.44277 DYNA INTERN> 72.45391 95.94689 0.00000 42.32730 27.92314 DYNA EXTERN> -169.95833 -1182.71831 0.00000 -152.82132 0.00000 DYNA PRESS> 0.00000 -260.29518 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 -979.20170 237.53480 -1216.73650 287.68460 DYNA PROP> 21.65005 -977.16595 245.03584 2.03575 21.70718 DYNA INTERN> 84.92301 120.36845 0.00000 40.70456 39.71085 DYNA EXTERN> -176.73975 -1170.89353 0.00000 -154.81009 0.00000 DYNA PRESS> 0.00000 -14.47145 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 -978.99652 233.78728 -1212.78380 283.14588 DYNA PROP> 21.99249 -977.09191 241.23760 1.90462 291.39977 DYNA INTERN> 86.66839 123.90633 0.00000 43.65810 43.47556 DYNA EXTERN> -183.22092 -1177.10914 0.00000 -150.16212 0.00000 DYNA PRESS> 0.00000 -194.26652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98221 OLD TEMPERATURE - 283.1459 NEW TEMPERATURE - 273.1624 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8411264 VELOCITY : 1.49080437E-14 -2.91744170E-15 -1.16849156E-04 ANGULAR MOMENTUM : 8.7946988 -70.518051 2.27354010E-11 KINETIC ENERGY : 2.40112057E-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> 605400 1210.80000 -987.25397 225.52983 -1212.78380 273.14506 DYNA PROP> 21.99249 -984.76914 232.97909 2.48483 290.65009 DYNA INTERN> 86.66839 123.90633 0.00000 43.65810 43.47556 DYNA EXTERN> -183.22092 -1177.10914 0.00000 -150.16212 0.00000 DYNA PRESS> 0.00000 -193.76673 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 -987.62247 244.38219 -1232.00466 295.97765 DYNA PROP> 21.17965 -985.49426 251.38078 2.12821 233.72693 DYNA INTERN> 84.03363 104.00662 0.00000 46.53731 36.15987 DYNA EXTERN> -165.93938 -1186.53335 0.00000 -150.26936 0.00000 DYNA PRESS> 0.00000 -155.81795 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 -988.32403 255.35807 -1243.68210 309.27082 DYNA PROP> 19.74423 -985.42219 261.64013 2.90184 72.45565 DYNA INTERN> 64.52943 107.12352 0.00000 54.17982 38.78047 DYNA EXTERN> -180.15734 -1178.29817 0.00000 -149.83982 0.00000 DYNA PRESS> 0.00000 -48.30377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.32403 255.35807 -1243.68210 309.27082 DYNA PROP> 19.74423 -985.58082 261.64013 2.74321 72.45565 DYNA INTERN> 64.52943 107.12352 0.00000 54.17982 38.78047 DYNA EXTERN> -180.15734 -1178.29817 0.00000 -149.83982 0.00000 DYNA PRESS> 0.00000 -48.30377 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 -987.56261 255.85450 -1243.41711 309.87206 DYNA PROP> 21.16938 -985.41745 262.80199 2.14516 62.30622 DYNA INTERN> 80.18104 108.17359 0.00000 43.96401 37.95881 DYNA EXTERN> -189.15205 -1179.94283 0.00000 -144.59968 0.00000 DYNA PRESS> 0.00000 -41.53748 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 -987.66924 241.93649 -1229.60573 293.01560 DYNA PROP> 21.24461 -985.43321 248.90391 2.23603 126.78521 DYNA INTERN> 78.98007 108.03371 0.00000 43.52006 39.51406 DYNA EXTERN> -178.04649 -1171.15867 0.00000 -150.44847 0.00000 DYNA PRESS> 0.00000 -84.52347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.66924 241.93649 -1229.60573 293.01560 DYNA PROP> 21.24461 -984.27842 248.90391 3.39082 126.78521 DYNA INTERN> 78.98007 108.03371 0.00000 43.52006 39.51406 DYNA EXTERN> -178.04649 -1171.15867 0.00000 -150.44847 0.00000 DYNA PRESS> 0.00000 -84.52347 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 -987.15970 246.68311 -1233.84281 298.76435 DYNA PROP> 22.17416 -985.45834 254.02716 1.70136 137.31085 DYNA INTERN> 91.64963 108.92812 0.00000 37.53370 32.56832 DYNA EXTERN> -167.77750 -1187.49614 0.00000 -149.24895 0.00000 DYNA PRESS> 0.00000 -91.54057 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 -987.33602 237.30986 -1224.64587 287.41216 DYNA PROP> 21.31642 -985.54243 244.61796 1.79359 418.84796 DYNA INTERN> 83.61613 116.15019 0.00000 64.51873 36.53115 DYNA EXTERN> -198.88740 -1174.55827 0.00000 -152.01641 0.00000 DYNA PRESS> 0.00000 -279.23197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.61975 246.72283 -1235.34258 298.81246 AVER PROP> 21.11539 -986.30774 253.66224 2.31202 248.57963 AVER INTERN> 79.51624 113.87083 0.00000 45.27376 36.24145 AVER EXTERN> -178.43973 -1181.18368 0.00000 -150.62146 0.00000 AVER PRESS> 0.00000 -165.71975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1212.00000 6.70117 9.32589 8.69390 11.29483 FLUC PROP> 0.59840 6.72400 9.19810 0.38211 279.88948 FLUC INTERN> 5.93352 7.86767 0.00000 6.13057 4.18707 FLUC EXTERN> 8.48955 8.59972 0.00000 2.81381 0.00000 FLUC PRESS> 0.00000 186.59299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.17802599E-03 8.17802599E-03 E AT STEP 0 : -990.40084 -990.40084 CORR. COEFFICIENT : 0.35109912 0.35109912 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.33602 237.30986 -1224.64587 287.41216 DYNA PROP> 21.31642 -986.78116 244.61796 0.55486 418.84796 DYNA INTERN> 83.61613 116.15019 0.00000 64.51873 36.53115 DYNA EXTERN> -198.88740 -1174.55827 0.00000 -152.01641 0.00000 DYNA PRESS> 0.00000 -279.23197 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 -987.83078 250.62645 -1238.45723 303.54024 DYNA PROP> 21.17171 -985.45367 257.53453 2.37711 544.33972 DYNA INTERN> 83.79363 109.97392 0.00000 45.67574 37.67836 DYNA EXTERN> -188.32931 -1170.70059 0.00000 -156.54899 0.00000 DYNA PRESS> 0.00000 -362.89315 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 -988.13226 261.99931 -1250.13156 317.31420 DYNA PROP> 20.65881 -985.41520 268.65413 2.71705 280.00007 DYNA INTERN> 71.37031 114.21893 0.00000 53.66130 25.11238 DYNA EXTERN> -178.52943 -1180.99961 0.00000 -154.96546 0.00000 DYNA PRESS> 0.00000 -186.66671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.13226 261.99931 -1250.13156 317.31420 DYNA PROP> 20.65881 -987.32783 268.65413 0.80442 280.00007 DYNA INTERN> 71.37031 114.21893 0.00000 53.66130 25.11238 DYNA EXTERN> -178.52943 -1180.99961 0.00000 -154.96546 0.00000 DYNA PRESS> 0.00000 -186.66671 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 -987.68243 247.80866 -1235.49109 300.12754 DYNA PROP> 21.18628 -985.41047 254.69394 2.27196 198.73068 DYNA INTERN> 70.47884 109.69514 0.00000 48.36157 37.81841 DYNA EXTERN> -185.51604 -1161.63000 0.00000 -154.69900 0.00000 DYNA PRESS> 0.00000 -132.48712 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 -988.14080 240.26215 -1228.40295 290.98776 DYNA PROP> 20.50079 -985.36858 246.73854 2.77222 254.00376 DYNA INTERN> 77.65228 117.76940 0.00000 42.47965 39.93059 DYNA EXTERN> -181.90984 -1172.12929 0.00000 -152.19574 0.00000 DYNA PRESS> 0.00000 -169.33584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.14080 240.26215 -1228.40295 290.98776 DYNA PROP> 20.50079 -986.44106 246.73854 1.69974 254.00376 DYNA INTERN> 77.65228 117.76940 0.00000 42.47965 39.93059 DYNA EXTERN> -181.90984 -1172.12929 0.00000 -152.19574 0.00000 DYNA PRESS> 0.00000 -169.33584 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 -987.01970 239.24805 -1226.26775 289.75955 DYNA PROP> 21.73318 -985.45894 246.74522 1.56076 634.12347 DYNA INTERN> 92.17375 110.51127 0.00000 44.39997 42.39292 DYNA EXTERN> -188.14146 -1177.78902 0.00000 -149.81518 0.00000 DYNA PRESS> 0.00000 -422.74898 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 -987.72532 254.44111 -1242.16643 308.16027 DYNA PROP> 20.56151 -985.22913 261.06036 2.49619 112.73544 DYNA INTERN> 75.36727 110.49861 0.00000 40.31762 34.82987 DYNA EXTERN> -181.79731 -1176.62163 0.00000 -144.76087 0.00000 DYNA PRESS> 0.00000 -75.15696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98876 OLD TEMPERATURE - 308.1603 NEW TEMPERATURE - 301.2713 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8615543 VELOCITY : -1.41490745E-15 -1.84645991E-15 3.37428010E-03 ANGULAR MOMENTUM : -79.685624 -27.998775 -5.80299091E-11 KINETIC ENERGY : 2.00228121E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.45077 248.71567 -1242.16643 301.22603 DYNA PROP> 20.56151 -991.24571 255.33297 2.20505 111.90801 DYNA INTERN> 75.36727 110.49861 0.00000 40.31762 34.82987 DYNA EXTERN> -181.79731 -1176.62163 0.00000 -144.76087 0.00000 DYNA PRESS> 0.00000 -74.60534 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 -992.72216 234.51158 -1227.23374 284.02310 DYNA PROP> 21.58196 -991.09646 241.68154 1.62570 129.74172 DYNA INTERN> 82.17204 115.60661 0.00000 35.39760 34.43935 DYNA EXTERN> -178.97282 -1168.93350 0.00000 -146.94302 0.00000 DYNA PRESS> 0.00000 -86.49448 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 -993.04469 246.71674 -1239.76143 298.80508 DYNA PROP> 21.24599 -991.09380 253.79630 1.95089 583.12827 DYNA INTERN> 82.14806 120.88879 0.00000 40.16817 31.76176 DYNA EXTERN> -190.72064 -1177.30012 0.00000 -146.70744 0.00000 DYNA PRESS> 0.00000 -388.75218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04469 246.71674 -1239.76143 298.80508 DYNA PROP> 21.24599 -992.92735 253.79630 0.11734 583.12827 DYNA INTERN> 82.14806 120.88879 0.00000 40.16817 31.76176 DYNA EXTERN> -190.72064 -1177.30012 0.00000 -146.70744 0.00000 DYNA PRESS> 0.00000 -388.75218 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 -993.23086 254.79499 -1248.02586 308.58886 DYNA PROP> 21.67246 -991.19168 261.85156 2.03919 275.72338 DYNA INTERN> 83.51676 95.33061 0.00000 47.47116 33.33496 DYNA EXTERN> -177.71571 -1180.88677 0.00000 -149.07684 0.00000 DYNA PRESS> 0.00000 -183.81559 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 -993.63491 239.95796 -1233.59287 290.61935 DYNA PROP> 21.30913 -991.29622 246.95864 2.33869 308.75204 DYNA INTERN> 85.26714 117.10848 0.00000 37.65515 34.23429 DYNA EXTERN> -175.16762 -1180.29869 0.00000 -152.39162 0.00000 DYNA PRESS> 0.00000 -205.83469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.97040 248.06916 -1238.03955 300.44303 AVER PROP> 20.96646 -987.68391 254.92521 2.28648 261.32807 AVER INTERN> 78.54738 113.09394 0.00000 44.29519 36.03385 AVER EXTERN> -181.94998 -1177.44541 0.00000 -150.61452 0.00000 AVER PRESS> 0.00000 -174.21871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1214.00000 2.80109 9.12436 9.82116 11.05075 FLUC PROP> 0.58737 2.80186 8.93594 0.38541 228.00168 FLUC INTERN> 5.98886 7.41625 0.00000 5.92068 4.15161 FLUC EXTERN> 7.04036 7.62726 0.00000 3.86953 0.00000 FLUC PRESS> 0.00000 152.00112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.24152691E-03 -8.24152691E-03 E AT STEP 0 : -983.55903 -983.55903 CORR. COEFFICIENT : -0.84912203 -0.84912203 VELOCITIES HAVE BEEN SCALED - 0.98522 OLD TEMPERATURE - 290.6193 NEW TEMPERATURE - 282.0911 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8450028 VELOCITY : -1.28548749E-14 2.11775257E-15 1.02619158E-03 ANGULAR MOMENTUM : 81.377082 79.305963 -2.57084130E-10 KINETIC ENERGY : 1.85190925E-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> 607000 1214.00000 -1000.70334 232.88953 -1233.59287 282.05858 DYNA PROP> 21.30913 -998.36930 239.88903 2.33404 307.97997 DYNA INTERN> 85.26714 117.10848 0.00000 37.65515 34.23429 DYNA EXTERN> -175.16762 -1180.29869 0.00000 -152.39162 0.00000 DYNA PRESS> 0.00000 -205.31998 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 -1000.53092 240.33516 -1240.86608 291.07618 DYNA PROP> 21.79248 -998.54109 247.55241 1.98983 71.20242 DYNA INTERN> 75.42982 117.80599 0.00000 45.70997 30.77076 DYNA EXTERN> -183.94182 -1175.77969 0.00000 -150.86111 0.00000 DYNA PRESS> 0.00000 -47.46828 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 -1000.64035 243.02881 -1243.66915 294.33853 DYNA PROP> 21.64225 -998.44780 250.25747 2.19255 535.48168 DYNA INTERN> 79.44839 116.34155 0.00000 43.01843 42.48755 DYNA EXTERN> -195.84139 -1179.17608 0.00000 -149.94760 0.00000 DYNA PRESS> 0.00000 -356.98779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64035 243.02881 -1243.66915 294.33853 DYNA PROP> 21.64225 -998.25433 250.25747 2.38602 535.48168 DYNA INTERN> 79.44839 116.34155 0.00000 43.01843 42.48755 DYNA EXTERN> -195.84139 -1179.17608 0.00000 -149.94760 0.00000 DYNA PRESS> 0.00000 -356.98779 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 -1000.78674 248.43517 -1249.22191 300.88631 DYNA PROP> 21.24615 -998.37201 255.54583 2.41474 294.30766 DYNA INTERN> 80.40896 112.13989 0.00000 43.62213 29.49018 DYNA EXTERN> -182.02786 -1183.96061 0.00000 -148.89460 0.00000 DYNA PRESS> 0.00000 -196.20511 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 -1000.98902 255.99437 -1256.98339 310.04146 DYNA PROP> 20.47845 -998.20924 262.62802 2.77977 -146.75265 DYNA INTERN> 76.55512 112.29953 0.00000 32.43718 33.34598 DYNA EXTERN> -181.91135 -1181.50093 0.00000 -148.20892 0.00000 DYNA PRESS> 0.00000 97.83510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607400 1214.80000 -1000.98902 255.99437 -1256.98339 310.04146 DYNA PROP> 20.47845 -997.04006 262.62802 3.94896 -146.75265 DYNA INTERN> 76.55512 112.29953 0.00000 32.43718 33.34598 DYNA EXTERN> -181.91135 -1181.50093 0.00000 -148.20892 0.00000 DYNA PRESS> 0.00000 97.83510 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 -999.97581 228.51368 -1228.48949 276.75888 DYNA PROP> 22.49929 -998.46228 236.22553 1.51353 519.03076 DYNA INTERN> 85.12633 124.76563 0.00000 41.41392 35.63102 DYNA EXTERN> -192.28989 -1174.18028 0.00000 -148.95622 0.00000 DYNA PRESS> 0.00000 -346.02051 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 -1000.74313 243.50221 -1244.24534 294.91188 DYNA PROP> 21.39034 -998.34543 250.53280 2.39770 512.80316 DYNA INTERN> 77.68266 117.25989 0.00000 40.12329 31.72692 DYNA EXTERN> -185.00994 -1179.22578 0.00000 -146.80237 0.00000 DYNA PRESS> 0.00000 -341.86877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74313 243.50221 -1244.24534 294.91188 DYNA PROP> 21.39034 -1000.12286 250.53280 0.62027 512.80316 DYNA INTERN> 77.68266 117.25989 0.00000 40.12329 31.72692 DYNA EXTERN> -185.00994 -1179.22578 0.00000 -146.80237 0.00000 DYNA PRESS> 0.00000 -341.86877 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 -1000.96158 259.68372 -1260.64529 314.50973 DYNA PROP> 20.87879 -998.30144 266.37589 2.66014 299.55177 DYNA INTERN> 77.45879 106.34891 0.00000 46.98103 31.22443 DYNA EXTERN> -188.42612 -1188.34882 0.00000 -145.88351 0.00000 DYNA PRESS> 0.00000 -199.70118 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 -1000.31437 244.76850 -1245.08287 296.44552 DYNA PROP> 21.54293 -998.24244 252.09314 2.07193 -447.36785 DYNA INTERN> 73.35543 106.11603 0.00000 48.87310 36.10978 DYNA EXTERN> -187.23657 -1176.74622 0.00000 -145.55442 0.00000 DYNA PRESS> 0.00000 298.24524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.31437 244.76850 -1245.08287 296.44552 DYNA PROP> 21.54293 -995.00066 252.09314 5.31371 -447.36785 DYNA INTERN> 73.35543 106.11603 0.00000 48.87310 36.10978 DYNA EXTERN> -187.23657 -1176.74622 0.00000 -145.55442 0.00000 DYNA PRESS> 0.00000 298.24524 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 -1000.56237 246.84347 -1247.40583 298.95856 DYNA PROP> 21.20952 -998.31360 253.81787 2.24877 521.28833 DYNA INTERN> 86.23952 109.24970 0.00000 45.65023 29.80285 DYNA EXTERN> -189.17963 -1183.60422 0.00000 -145.56428 0.00000 DYNA PRESS> 0.00000 -347.52555 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 -1001.29950 263.00481 -1264.30431 318.53199 DYNA PROP> 20.48324 -998.29234 269.45562 3.00717 337.09273 DYNA INTERN> 72.57269 101.04233 0.00000 41.14122 38.02047 DYNA EXTERN> -183.99428 -1183.92051 0.00000 -149.16623 0.00000 DYNA PRESS> 0.00000 -224.72849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.67994 243.07710 -1243.75704 294.39701 AVER PROP> 21.17763 -998.34556 250.07907 2.33439 252.03440 AVER INTERN> 78.73484 114.76755 0.00000 41.59249 34.25333 AVER EXTERN> -183.05985 -1181.93935 0.00000 -148.10606 0.00000 AVER PRESS> 0.00000 -168.02293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1216.00000 0.37254 7.86594 8.08306 9.52665 FLUC PROP> 0.61619 0.09291 7.63839 0.39721 237.77753 FLUC INTERN> 6.05782 7.49033 0.00000 5.62376 3.83616 FLUC EXTERN> 8.19634 7.04222 0.00000 2.10672 0.00000 FLUC PRESS> 0.00000 158.51836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.23309043E-04 2.23309043E-04 E AT STEP 0 : -998.45732 -998.45732 CORR. COEFFICIENT : 0.69380257 0.69380257 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.29950 263.00481 -1264.30431 318.53199 DYNA PROP> 20.48324 -998.44806 269.45562 2.85145 337.09273 DYNA INTERN> 72.57269 101.04233 0.00000 41.14122 38.02047 DYNA EXTERN> -183.99428 -1183.92051 0.00000 -149.16623 0.00000 DYNA PRESS> 0.00000 -224.72849 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 -1000.96349 249.23256 -1250.19605 301.85206 DYNA PROP> 21.37036 -998.35820 256.06214 2.60529 548.93454 DYNA INTERN> 84.13813 108.12154 0.00000 34.85081 28.83390 DYNA EXTERN> -180.62503 -1175.40048 0.00000 -150.11492 0.00000 DYNA PRESS> 0.00000 -365.95636 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 -999.82612 224.91826 -1224.74438 272.40438 DYNA PROP> 22.35701 -998.44581 232.70245 1.38031 103.98433 DYNA INTERN> 80.84136 120.43466 0.00000 40.59218 40.65418 DYNA EXTERN> -173.17393 -1184.85071 0.00000 -149.24212 0.00000 DYNA PRESS> 0.00000 -69.32289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.82612 224.91826 -1224.74438 272.40438 DYNA PROP> 22.35701 -998.73511 232.70245 1.09101 103.98433 DYNA INTERN> 80.84136 120.43466 0.00000 40.59218 40.65418 DYNA EXTERN> -173.17393 -1184.85071 0.00000 -149.24212 0.00000 DYNA PRESS> 0.00000 -69.32289 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 -1000.68099 248.79649 -1249.47748 301.32392 DYNA PROP> 21.72239 -998.35327 255.75504 2.32772 119.31318 DYNA INTERN> 81.14437 105.74691 0.00000 44.64970 37.89122 DYNA EXTERN> -182.31369 -1187.38275 0.00000 -149.21323 0.00000 DYNA PRESS> 0.00000 -79.54212 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 -1000.31049 232.29869 -1232.60918 281.34300 DYNA PROP> 21.98072 -998.33943 239.65164 1.97106 -28.87204 DYNA INTERN> 90.89149 114.16947 0.00000 32.93915 35.13365 DYNA EXTERN> -173.24689 -1183.15294 0.00000 -149.34311 0.00000 DYNA PRESS> 0.00000 19.24803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.31049 232.29869 -1232.60918 281.34300 DYNA PROP> 21.98072 -996.05241 239.65164 4.25808 -28.87204 DYNA INTERN> 90.89149 114.16947 0.00000 32.93915 35.13365 DYNA EXTERN> -173.24689 -1183.15294 0.00000 -149.34311 0.00000 DYNA PRESS> 0.00000 19.24803 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 -1001.23021 257.35744 -1258.58765 311.69232 DYNA PROP> 20.33506 -998.12785 263.66605 3.10236 -22.73807 DYNA INTERN> 73.27410 110.53262 0.00000 36.46958 35.56580 DYNA EXTERN> -183.27357 -1183.59865 0.00000 -147.55755 0.00000 DYNA PRESS> 0.00000 15.15871 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 -1000.88060 245.42129 -1246.30188 297.23612 DYNA PROP> 20.90373 -998.12820 252.18015 2.75239 140.33231 DYNA INTERN> 73.49843 108.66062 0.00000 48.33645 35.90921 DYNA EXTERN> -187.55458 -1179.68049 0.00000 -145.47152 0.00000 DYNA PRESS> 0.00000 -93.55487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.88060 245.42129 -1246.30188 297.23612 DYNA PROP> 20.90373 -997.01484 252.18015 3.86575 140.33231 DYNA INTERN> 73.49843 108.66062 0.00000 48.33645 35.90921 DYNA EXTERN> -187.55458 -1179.68049 0.00000 -145.47152 0.00000 DYNA PRESS> 0.00000 -93.55487 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 -1000.84882 253.15411 -1254.00294 306.60155 DYNA PROP> 20.61528 -998.20160 259.85344 2.64722 342.29766 DYNA INTERN> 67.78474 104.95543 0.00000 47.27081 37.55069 DYNA EXTERN> -182.06519 -1183.09474 0.00000 -146.40469 0.00000 DYNA PRESS> 0.00000 -228.19844 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 -1000.60509 234.39044 -1234.99552 283.87637 DYNA PROP> 21.53962 -998.29596 241.51310 2.30912 83.77586 DYNA INTERN> 79.22948 116.74668 0.00000 38.71668 44.19034 DYNA EXTERN> -168.31501 -1199.37458 0.00000 -146.18911 0.00000 DYNA PRESS> 0.00000 -55.85057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.60509 234.39044 -1234.99552 283.87637 DYNA PROP> 21.53962 -997.28367 241.51310 3.32142 83.77586 DYNA INTERN> 79.22948 116.74668 0.00000 38.71668 44.19034 DYNA EXTERN> -168.31501 -1199.37458 0.00000 -146.18911 0.00000 DYNA PRESS> 0.00000 -55.85057 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 -1001.32629 252.64400 -1253.97028 305.98374 DYNA PROP> 20.95148 -998.29143 259.14663 3.03485 -62.51281 DYNA INTERN> 76.31132 119.43739 0.00000 37.81823 31.30013 DYNA EXTERN> -193.58792 -1180.46601 0.00000 -144.78343 0.00000 DYNA PRESS> 0.00000 41.67521 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 -1001.02166 239.82890 -1240.85056 290.46304 DYNA PROP> 21.31733 -998.47056 246.56186 2.55110 561.17170 DYNA INTERN> 86.03531 107.45131 0.00000 43.00610 38.90589 DYNA EXTERN> -190.13090 -1178.52759 0.00000 -147.59067 0.00000 DYNA PRESS> 0.00000 -374.11446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.65726 243.53703 -1244.19429 294.95405 AVER PROP> 21.31257 -998.31342 250.57152 2.34384 248.50586 AVER INTERN> 79.16274 111.81625 0.00000 40.92616 36.34858 AVER EXTERN> -181.57641 -1182.97298 0.00000 -147.89862 0.00000 AVER PRESS> 0.00000 -165.67057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1218.00000 0.43771 8.63645 8.92183 10.45983 FLUC PROP> 0.71797 0.08505 8.36658 0.47372 227.34238 FLUC INTERN> 6.00324 7.06485 0.00000 5.85067 4.33542 FLUC EXTERN> 7.86839 8.29971 0.00000 2.06224 0.00000 FLUC PRESS> 0.00000 151.56159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.05568360E-05 5.05568360E-05 E AT STEP 0 : -998.33873 -998.33873 CORR. COEFFICIENT : 0.17160704 0.17160704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.02166 239.82890 -1240.85056 290.46304 DYNA PROP> 21.31733 -1000.49489 246.56186 0.52677 561.17170 DYNA INTERN> 86.03531 107.45131 0.00000 43.00610 38.90589 DYNA EXTERN> -190.13090 -1178.52759 0.00000 -147.59067 0.00000 DYNA PRESS> 0.00000 -374.11446 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 -1000.83838 250.70874 -1251.54712 303.63989 DYNA PROP> 21.03546 -998.38123 257.50729 2.45715 747.01998 DYNA INTERN> 80.35908 107.47058 0.00000 34.10163 28.77779 DYNA EXTERN> -177.24268 -1179.95426 0.00000 -145.05927 0.00000 DYNA PRESS> 0.00000 -498.01332 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 -1000.38307 238.04832 -1238.43138 288.30653 DYNA PROP> 21.25753 -998.35726 245.14986 2.02581 56.23210 DYNA INTERN> 78.93517 111.98455 0.00000 35.45766 36.25766 DYNA EXTERN> -168.70331 -1187.07994 0.00000 -145.28317 0.00000 DYNA PRESS> 0.00000 -37.48807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.38307 238.04832 -1238.43138 288.30653 DYNA PROP> 21.25753 -997.39134 245.14986 2.99172 56.23210 DYNA INTERN> 78.93517 111.98455 0.00000 35.45766 36.25766 DYNA EXTERN> -168.70331 -1187.07994 0.00000 -145.28317 0.00000 DYNA PRESS> 0.00000 -37.48807 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 -1000.86600 253.17966 -1254.04566 306.63249 DYNA PROP> 20.74949 -998.33195 259.79622 2.53405 530.48981 DYNA INTERN> 78.43064 106.81592 0.00000 36.95056 35.91259 DYNA EXTERN> -177.98933 -1188.77744 0.00000 -145.38860 0.00000 DYNA PRESS> 0.00000 -353.65987 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 -1000.36875 249.30335 -1249.67210 301.93779 DYNA PROP> 21.59332 -998.35639 256.49845 2.01236 -88.03236 DYNA INTERN> 76.92505 115.08865 0.00000 34.01115 38.20063 DYNA EXTERN> -171.11200 -1199.47139 0.00000 -143.31420 0.00000 DYNA PRESS> 0.00000 58.68824 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> 609400 1218.80000 -1000.36875 249.30335 -1249.67210 301.93779 DYNA PROP> 21.59332 -997.77984 256.49845 2.58892 -88.03236 DYNA INTERN> 76.92505 115.08865 0.00000 34.01115 38.20063 DYNA EXTERN> -171.11200 -1199.47139 0.00000 -143.31420 0.00000 DYNA PRESS> 0.00000 58.68824 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 -1000.52230 220.70985 -1221.23215 267.30746 DYNA PROP> 21.39697 -998.46833 227.82118 2.05396 181.92375 DYNA INTERN> 83.86791 114.65611 0.00000 38.63591 35.93745 DYNA EXTERN> -167.24746 -1177.00217 0.00000 -150.07988 0.00000 DYNA PRESS> 0.00000 -121.28250 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 -1000.81313 236.90395 -1237.71707 286.92055 DYNA PROP> 20.96250 -998.38619 243.71871 2.42693 756.85318 DYNA INTERN> 82.32316 106.17539 0.00000 34.05577 43.88229 DYNA EXTERN> -170.84260 -1182.32389 0.00000 -150.98718 0.00000 DYNA PRESS> 0.00000 -504.56879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.81313 236.90395 -1237.71707 286.92055 DYNA PROP> 20.96250 -997.85005 243.71871 2.96307 756.85318 DYNA INTERN> 82.32316 106.17539 0.00000 34.05577 43.88229 DYNA EXTERN> -170.84260 -1182.32389 0.00000 -150.98718 0.00000 DYNA PRESS> 0.00000 -504.56879 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 -1000.83748 265.94324 -1266.78071 322.09079 DYNA PROP> 21.28364 -998.41539 272.96710 2.42209 277.87958 DYNA INTERN> 72.29519 101.27944 0.00000 35.09612 38.28338 DYNA EXTERN> -175.51654 -1187.45442 0.00000 -150.76388 0.00000 DYNA PRESS> 0.00000 -185.25305 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 -1000.11580 245.72113 -1245.83694 297.59928 DYNA PROP> 22.00513 -998.31715 253.13967 1.79865 35.36260 DYNA INTERN> 76.97700 107.22683 0.00000 40.86035 37.16131 DYNA EXTERN> -178.73197 -1179.26396 0.00000 -150.06648 0.00000 DYNA PRESS> 0.00000 -23.57507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.11580 245.72113 -1245.83694 297.59928 DYNA PROP> 22.00513 -998.40856 253.13967 1.70725 35.36260 DYNA INTERN> 76.97700 107.22683 0.00000 40.86035 37.16131 DYNA EXTERN> -178.73197 -1179.26396 0.00000 -150.06648 0.00000 DYNA PRESS> 0.00000 -23.57507 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 -1000.26936 241.08489 -1241.35425 291.98420 DYNA PROP> 22.11420 -998.26210 248.46403 2.00726 104.54976 DYNA INTERN> 80.14192 106.40883 0.00000 40.56012 38.28607 DYNA EXTERN> -174.48244 -1181.95632 0.00000 -150.31243 0.00000 DYNA PRESS> 0.00000 -69.69984 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 -1001.16982 247.26964 -1248.43946 299.47471 DYNA PROP> 20.57770 -998.32187 253.89676 2.84795 52.07127 DYNA INTERN> 74.96179 118.77056 0.00000 33.08872 36.78241 DYNA EXTERN> -171.22175 -1186.11124 0.00000 -154.70995 0.00000 DYNA PRESS> 0.00000 -34.71418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.66994 243.41142 -1244.08136 294.80192 AVER PROP> 21.15487 -998.35912 250.33988 2.31082 256.32290 AVER INTERN> 78.48624 110.69528 0.00000 37.99173 36.40332 AVER EXTERN> -176.21033 -1183.07130 0.00000 -148.37630 0.00000 AVER PRESS> 0.00000 -170.88193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1220.00000 0.38615 9.77561 9.98197 11.83950 FLUC PROP> 0.62701 0.09132 9.57570 0.41070 256.10580 FLUC INTERN> 6.01426 7.91638 0.00000 4.77413 4.38988 FLUC EXTERN> 7.15665 6.66569 0.00000 3.48516 0.00000 FLUC PRESS> 0.00000 170.73720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.66337414E-05 6.66337414E-05 E AT STEP 0 : -998.39247 -998.39247 CORR. COEFFICIENT : 0.21062926 0.21062926 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.16982 247.26964 -1248.43946 299.47471 DYNA PROP> 20.57770 -996.92207 253.89676 4.24775 52.07127 DYNA INTERN> 74.96179 118.77056 0.00000 33.08872 36.78241 DYNA EXTERN> -171.22175 -1186.11124 0.00000 -154.70995 0.00000 DYNA PRESS> 0.00000 -34.71418 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 -1001.42942 242.90849 -1244.33791 294.19281 DYNA PROP> 20.06078 -998.23052 249.13642 3.19890 45.14803 DYNA INTERN> 73.03475 114.56743 0.00000 48.39851 32.88336 DYNA EXTERN> -184.64577 -1176.77446 0.00000 -151.80172 0.00000 DYNA PRESS> 0.00000 -30.09869 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 -1000.80377 245.95262 -1246.75639 297.87964 DYNA PROP> 20.85390 -998.22789 252.60460 2.57587 539.71538 DYNA INTERN> 86.21788 114.08651 0.00000 37.67651 33.53691 DYNA EXTERN> -186.28808 -1183.94831 0.00000 -148.03781 0.00000 DYNA PRESS> 0.00000 -359.81025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.80377 245.95262 -1246.75639 297.87964 DYNA PROP> 20.85390 -998.98041 252.60460 1.82336 539.71538 DYNA INTERN> 86.21788 114.08651 0.00000 37.67651 33.53691 DYNA EXTERN> -186.28808 -1183.94831 0.00000 -148.03781 0.00000 DYNA PRESS> 0.00000 -359.81025 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 -1000.50300 250.89286 -1251.39585 303.86288 DYNA PROP> 20.70922 -998.23197 257.83336 2.27103 290.14380 DYNA INTERN> 66.83736 121.18070 0.00000 43.79634 34.27898 DYNA EXTERN> -185.74029 -1185.19755 0.00000 -146.55139 0.00000 DYNA PRESS> 0.00000 -193.42920 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 -999.97194 245.27757 -1245.24952 297.06207 DYNA PROP> 21.58308 -998.21611 252.64967 1.75583 160.57176 DYNA INTERN> 82.91161 104.91618 0.00000 32.21171 44.85246 DYNA EXTERN> -176.13575 -1187.82729 0.00000 -146.17843 0.00000 DYNA PRESS> 0.00000 -107.04784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.97194 245.27757 -1245.24952 297.06207 DYNA PROP> 21.58308 -995.95995 252.64967 4.01199 160.57176 DYNA INTERN> 82.91161 104.91618 0.00000 32.21171 44.85246 DYNA EXTERN> -176.13575 -1187.82729 0.00000 -146.17843 0.00000 DYNA PRESS> 0.00000 -107.04784 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 -1000.97096 258.19458 -1259.16554 312.70619 DYNA PROP> 20.78487 -998.21937 264.70575 2.75159 184.85270 DYNA INTERN> 81.23473 104.76276 0.00000 40.78692 30.99710 DYNA EXTERN> -175.08292 -1195.37904 0.00000 -146.48509 0.00000 DYNA PRESS> 0.00000 -123.23514 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 -1000.67025 241.48640 -1242.15665 292.47048 DYNA PROP> 21.19825 -998.18237 248.47443 2.48788 119.80803 DYNA INTERN> 86.91679 111.11522 0.00000 31.91985 35.84026 DYNA EXTERN> -174.02471 -1186.61372 0.00000 -147.31032 0.00000 DYNA PRESS> 0.00000 -79.87202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.67025 241.48640 -1242.15665 292.47048 DYNA PROP> 21.19825 -998.77007 248.47443 1.90018 119.80803 DYNA INTERN> 86.91679 111.11522 0.00000 31.91985 35.84026 DYNA EXTERN> -174.02471 -1186.61372 0.00000 -147.31032 0.00000 DYNA PRESS> 0.00000 -79.87202 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 -1000.28043 240.76930 -1241.04973 291.60198 DYNA PROP> 21.92818 -998.35981 248.38327 1.92062 512.31271 DYNA INTERN> 83.63001 113.83849 0.00000 41.50199 34.79906 DYNA EXTERN> -175.85824 -1186.52566 0.00000 -152.43538 0.00000 DYNA PRESS> 0.00000 -341.54181 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 -1001.33063 254.19650 -1255.52713 307.86401 DYNA PROP> 19.80162 -998.18195 260.72268 3.14868 143.02566 DYNA INTERN> 68.52048 115.71568 0.00000 41.58494 27.24690 DYNA EXTERN> -171.39987 -1186.13721 0.00000 -151.05806 0.00000 DYNA PRESS> 0.00000 -95.35044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.33063 254.19650 -1255.52713 307.86401 DYNA PROP> 19.80162 -995.46479 260.72268 5.86584 143.02566 DYNA INTERN> 68.52048 115.71568 0.00000 41.58494 27.24690 DYNA EXTERN> -171.39987 -1186.13721 0.00000 -151.05806 0.00000 DYNA PRESS> 0.00000 -95.35044 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 -1001.44136 240.68075 -1242.12211 291.49473 DYNA PROP> 20.38547 -998.18502 247.19856 3.25634 250.08495 DYNA INTERN> 73.67374 118.56076 0.00000 39.61582 38.38882 DYNA EXTERN> -183.17684 -1180.62061 0.00000 -148.56379 0.00000 DYNA PRESS> 0.00000 -166.72330 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 -1001.00419 247.29404 -1248.29823 299.50427 DYNA PROP> 21.47087 -998.35376 254.37548 2.65043 242.05972 DYNA INTERN> 77.77609 105.86831 0.00000 42.15743 34.85566 DYNA EXTERN> -176.49908 -1181.13086 0.00000 -151.32579 0.00000 DYNA PRESS> 0.00000 -161.37315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.60876 243.78232 -1244.39108 295.25113 AVER PROP> 21.29792 -998.25369 250.85178 2.35507 248.69204 AVER INTERN> 79.86014 111.45229 0.00000 41.41703 36.88809 AVER EXTERN> -180.00617 -1185.16248 0.00000 -148.83997 0.00000 AVER PRESS> 0.00000 -165.79470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1222.00000 0.40922 8.85214 9.08974 10.72105 FLUC PROP> 0.69926 0.08185 8.59239 0.43647 257.03442 FLUC INTERN> 6.09375 7.16656 0.00000 4.91529 4.32997 FLUC EXTERN> 5.91747 5.37928 0.00000 2.55626 0.00000 FLUC PRESS> 0.00000 171.35628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.87545091E-06 -5.87545091E-06 E AT STEP 0 : -998.25074 -998.25074 CORR. COEFFICIENT : -2.07208702E-02 -2.07208702E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00419 247.29404 -1248.29823 299.50427 DYNA PROP> 21.47087 -1000.22896 254.37548 0.77523 242.05972 DYNA INTERN> 77.77609 105.86831 0.00000 42.15743 34.85566 DYNA EXTERN> -176.49908 -1181.13086 0.00000 -151.32579 0.00000 DYNA PRESS> 0.00000 -161.37315 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 -1000.84535 241.33239 -1242.17774 292.28396 DYNA PROP> 22.18207 -998.38559 248.75492 2.45976 359.88578 DYNA INTERN> 78.89585 110.70433 0.00000 38.74596 37.42631 DYNA EXTERN> -174.28103 -1179.99529 0.00000 -153.67387 0.00000 DYNA PRESS> 0.00000 -239.92385 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 -1000.64005 233.52002 -1234.16007 282.82219 DYNA PROP> 22.18608 -998.31042 240.99207 2.32963 322.59883 DYNA INTERN> 83.68606 110.20820 0.00000 39.29164 38.94057 DYNA EXTERN> -172.35873 -1187.33465 0.00000 -146.59316 0.00000 DYNA PRESS> 0.00000 -215.06588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64005 233.52002 -1234.16007 282.82219 DYNA PROP> 22.18608 -995.36752 240.99207 5.27253 322.59883 DYNA INTERN> 83.68606 110.20820 0.00000 39.29164 38.94057 DYNA EXTERN> -172.35873 -1187.33465 0.00000 -146.59316 0.00000 DYNA PRESS> 0.00000 -215.06588 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 -1001.19435 248.15863 -1249.35299 300.55139 DYNA PROP> 20.68917 -998.23310 254.71274 2.96125 443.59570 DYNA INTERN> 75.01078 110.94833 0.00000 40.54903 34.19606 DYNA EXTERN> -181.08757 -1183.45672 0.00000 -145.51290 0.00000 DYNA PRESS> 0.00000 -295.73047 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 -1000.86786 251.93286 -1252.80072 305.12247 DYNA PROP> 21.10695 -998.21985 258.84414 2.64801 515.42570 DYNA INTERN> 80.22772 104.74835 0.00000 42.99265 37.63152 DYNA EXTERN> -180.70896 -1192.01658 0.00000 -145.67543 0.00000 DYNA PRESS> 0.00000 -343.61713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.86786 251.93286 -1252.80072 305.12247 DYNA PROP> 21.10695 -1000.89935 258.84414 -0.03149 515.42570 DYNA INTERN> 80.22772 104.74835 0.00000 42.99265 37.63152 DYNA EXTERN> -180.70896 -1192.01658 0.00000 -145.67543 0.00000 DYNA PRESS> 0.00000 -343.61713 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 -1000.79308 262.12745 -1262.92053 317.46939 DYNA PROP> 21.63793 -998.07029 269.03609 2.72279 -18.19110 DYNA INTERN> 80.12717 100.20522 0.00000 34.72865 29.46639 DYNA EXTERN> -172.34725 -1189.02852 0.00000 -146.07219 0.00000 DYNA PRESS> 0.00000 12.12740 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 -1000.53664 244.48411 -1245.02075 296.10108 DYNA PROP> 21.76645 -998.05005 251.66334 2.48660 -166.91614 DYNA INTERN> 79.43539 114.05431 0.00000 33.91087 36.46343 DYNA EXTERN> -174.41541 -1184.52337 0.00000 -149.94597 0.00000 DYNA PRESS> 0.00000 111.27742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611600 1223.20000 -1000.53664 244.48411 -1245.02075 296.10108 DYNA PROP> 21.76645 -998.42614 251.66334 2.11051 -166.91614 DYNA INTERN> 79.43539 114.05431 0.00000 33.91087 36.46343 DYNA EXTERN> -174.41541 -1184.52337 0.00000 -149.94597 0.00000 DYNA PRESS> 0.00000 111.27742 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 -1000.44859 246.68525 -1247.13383 298.76694 DYNA PROP> 21.81425 -998.21570 254.00801 2.23288 146.25101 DYNA INTERN> 86.87748 96.93428 0.00000 39.87298 35.19029 DYNA EXTERN> -175.64346 -1177.26108 0.00000 -153.10433 0.00000 DYNA PRESS> 0.00000 -97.50067 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 -1000.49201 256.67592 -1257.16793 310.86691 DYNA PROP> 22.12285 -998.27650 264.25390 2.21551 363.20328 DYNA INTERN> 80.54174 110.91766 0.00000 32.84296 28.63972 DYNA EXTERN> -179.42172 -1174.83632 0.00000 -155.85198 0.00000 DYNA PRESS> 0.00000 -242.13552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.49201 256.67592 -1257.16793 310.86691 DYNA PROP> 22.12285 -1000.17418 264.25390 0.31783 363.20328 DYNA INTERN> 80.54174 110.91766 0.00000 32.84296 28.63972 DYNA EXTERN> -179.42172 -1174.83632 0.00000 -155.85198 0.00000 DYNA PRESS> 0.00000 -242.13552 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 -1000.86502 243.69038 -1244.55540 295.13978 DYNA PROP> 21.53812 -998.24664 250.75640 2.61838 470.74918 DYNA INTERN> 88.62991 112.67830 0.00000 33.76431 31.86497 DYNA EXTERN> -176.46637 -1179.42196 0.00000 -155.60455 0.00000 DYNA PRESS> 0.00000 -313.83279 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 -1000.74331 243.97299 -1244.71630 295.48206 DYNA PROP> 21.75019 -998.22209 251.12249 2.52122 692.91783 DYNA INTERN> 84.88668 105.91169 0.00000 38.09588 38.48257 DYNA EXTERN> -179.29595 -1179.87605 0.00000 -152.92112 0.00000 DYNA PRESS> 0.00000 -461.94522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.63597 244.93627 -1245.57223 296.64870 AVER PROP> 21.75299 -998.21291 252.20446 2.42306 258.47975 AVER INTERN> 83.76823 108.23690 0.00000 38.33346 36.43018 AVER EXTERN> -176.46953 -1185.49079 0.00000 -150.38069 0.00000 AVER PRESS> 0.00000 -172.31983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1224.00000 0.40739 8.66029 8.89284 10.48870 FLUC PROP> 0.65968 0.10855 8.40806 0.42905 245.75793 FLUC INTERN> 6.51155 7.41032 0.00000 3.89390 4.80355 FLUC EXTERN> 6.53698 6.12129 0.00000 3.92658 0.00000 FLUC PRESS> 0.00000 163.83862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20546638E-04 2.20546638E-04 E AT STEP 0 : -998.32329 -998.32329 CORR. COEFFICIENT : 0.58652460 0.58652460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74331 243.97299 -1244.71630 295.48206 DYNA PROP> 21.75019 -998.62545 251.12249 2.11786 692.91783 DYNA INTERN> 84.88668 105.91169 0.00000 38.09588 38.48257 DYNA EXTERN> -179.29595 -1179.87605 0.00000 -152.92112 0.00000 DYNA PRESS> 0.00000 -461.94522 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 -1000.95116 256.53562 -1257.48678 310.69698 DYNA PROP> 21.00632 -998.14013 263.33784 2.81104 13.66915 DYNA INTERN> 76.29534 112.05028 0.00000 34.78229 39.33173 DYNA EXTERN> -177.53230 -1193.52475 0.00000 -148.88939 0.00000 DYNA PRESS> 0.00000 -9.11276 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 -1000.30972 238.73318 -1239.04290 289.13599 DYNA PROP> 22.35760 -998.10352 246.29114 2.20620 223.69416 DYNA INTERN> 95.38048 95.80313 0.00000 42.18917 44.77152 DYNA EXTERN> -184.09489 -1191.04035 0.00000 -142.05196 0.00000 DYNA PRESS> 0.00000 -149.12944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.30972 238.73318 -1239.04290 289.13599 DYNA PROP> 22.35760 -999.69352 246.29114 0.61620 223.69416 DYNA INTERN> 95.38048 95.80313 0.00000 42.18917 44.77152 DYNA EXTERN> -184.09489 -1191.04035 0.00000 -142.05196 0.00000 DYNA PRESS> 0.00000 -149.12944 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 -999.58150 236.54364 -1236.12514 286.48418 DYNA PROP> 23.35128 -998.19208 244.91835 1.38942 334.89741 DYNA INTERN> 89.62196 109.54482 0.00000 40.04852 40.77483 DYNA EXTERN> -181.88201 -1189.12391 0.00000 -145.10936 0.00000 DYNA PRESS> 0.00000 -223.26494 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 -1000.52648 240.69749 -1241.22397 291.51501 DYNA PROP> 21.58895 -998.12563 248.05685 2.40085 32.68474 DYNA INTERN> 77.35500 101.16933 0.00000 37.99953 43.57387 DYNA EXTERN> -187.02622 -1169.74315 0.00000 -144.55232 0.00000 DYNA PRESS> 0.00000 -21.78983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.52648 240.69749 -1241.22397 291.51501 DYNA PROP> 21.58895 -999.15639 248.05685 1.37008 32.68474 DYNA INTERN> 77.35500 101.16933 0.00000 37.99953 43.57387 DYNA EXTERN> -187.02622 -1169.74315 0.00000 -144.55232 0.00000 DYNA PRESS> 0.00000 -21.78983 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 -1000.95181 241.38326 -1242.33507 292.34556 DYNA PROP> 20.55848 -998.01082 248.41704 2.94100 413.01329 DYNA INTERN> 73.91427 116.06575 0.00000 32.45724 38.58585 DYNA EXTERN> -186.65306 -1171.93160 0.00000 -144.77352 0.00000 DYNA PRESS> 0.00000 -275.34219 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 -1000.94454 247.12266 -1248.06720 299.29670 DYNA PROP> 21.49961 -998.14697 254.38116 2.79757 -152.09575 DYNA INTERN> 83.15009 103.15236 0.00000 42.77255 33.22827 DYNA EXTERN> -177.67592 -1188.69542 0.00000 -143.99913 0.00000 DYNA PRESS> 0.00000 101.39717 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> 612600 1225.20000 -1000.94454 247.12266 -1248.06720 299.29670 DYNA PROP> 21.49961 -995.60815 254.38116 5.33639 -152.09575 DYNA INTERN> 83.15009 103.15236 0.00000 42.77255 33.22827 DYNA EXTERN> -177.67592 -1188.69542 0.00000 -143.99913 0.00000 DYNA PRESS> 0.00000 101.39717 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 -1000.78640 246.61872 -1247.40513 298.68637 DYNA PROP> 21.42640 -998.28219 254.12187 2.50421 -1.33652 DYNA INTERN> 78.89151 106.66174 0.00000 39.05158 36.12600 DYNA EXTERN> -178.66172 -1184.29157 0.00000 -145.18266 0.00000 DYNA PRESS> 0.00000 0.89101 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 -1000.29898 229.09300 -1229.39198 277.46051 DYNA PROP> 22.26200 -998.30683 237.08900 1.99214 556.81492 DYNA INTERN> 82.26216 110.02257 0.00000 39.04128 40.72097 DYNA EXTERN> -173.46494 -1181.57184 0.00000 -146.40216 0.00000 DYNA PRESS> 0.00000 -371.20995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.29898 229.09300 -1229.39198 277.46051 DYNA PROP> 22.26200 -997.02576 237.08900 3.27322 556.81492 DYNA INTERN> 82.26216 110.02257 0.00000 39.04128 40.72097 DYNA EXTERN> -173.46494 -1181.57184 0.00000 -146.40216 0.00000 DYNA PRESS> 0.00000 -371.20995 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 -1000.10494 240.19448 -1240.29942 290.90580 DYNA PROP> 22.42574 -998.26937 248.10547 1.83558 638.50527 DYNA INTERN> 84.52274 102.84836 0.00000 48.32762 31.87839 DYNA EXTERN> -168.95372 -1192.99260 0.00000 -145.93020 0.00000 DYNA PRESS> 0.00000 -425.67018 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 -1000.92139 251.12396 -1252.04535 304.14278 DYNA PROP> 20.60131 -998.08495 258.05851 2.83644 403.05143 DYNA INTERN> 70.82541 111.59805 0.00000 42.16822 34.01747 DYNA EXTERN> -176.20675 -1186.87842 0.00000 -147.56933 0.00000 DYNA PRESS> 0.00000 -268.70096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.60680 243.19359 -1243.80039 294.53810 AVER PROP> 21.74721 -998.15914 250.53397 2.44766 246.61829 AVER INTERN> 82.07322 106.91796 0.00000 38.81179 37.16695 AVER EXTERN> -178.06443 -1185.02706 0.00000 -145.67882 0.00000 AVER PRESS> 0.00000 -164.41219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1226.00000 0.38665 8.13471 8.35784 9.85216 FLUC PROP> 0.62558 0.08582 7.90806 0.41358 277.68128 FLUC INTERN> 5.92696 6.66134 0.00000 4.33409 4.31921 FLUC EXTERN> 6.30142 7.60567 0.00000 2.23081 0.00000 FLUC PRESS> 0.00000 185.12085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41766440E-04 -1.41766440E-04 E AT STEP 0 : -998.08819 -998.08819 CORR. COEFFICIENT : -0.47686758 -0.47686758 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92139 251.12396 -1252.04535 304.14278 DYNA PROP> 20.60131 -996.66246 258.05851 4.25893 403.05143 DYNA INTERN> 70.82541 111.59805 0.00000 42.16822 34.01747 DYNA EXTERN> -176.20675 -1186.87842 0.00000 -147.56933 0.00000 DYNA PRESS> 0.00000 -268.70096 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 -1000.93399 248.11131 -1249.04530 300.49408 DYNA PROP> 20.56450 -998.05165 254.58904 2.88234 350.22089 DYNA INTERN> 72.82925 116.25583 0.00000 45.15957 32.78570 DYNA EXTERN> -186.69545 -1184.01230 0.00000 -145.36790 0.00000 DYNA PRESS> 0.00000 -233.48059 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 -999.49559 230.83050 -1230.32609 279.56484 DYNA PROP> 22.97336 -998.27298 238.84918 1.22261 44.70047 DYNA INTERN> 82.02962 130.90351 0.00000 44.49817 36.58618 DYNA EXTERN> -176.83790 -1201.02130 0.00000 -146.48437 0.00000 DYNA PRESS> 0.00000 -29.80031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.49559 230.83050 -1230.32609 279.56484 DYNA PROP> 22.97336 -996.61142 238.84918 2.88417 44.70047 DYNA INTERN> 82.02962 130.90351 0.00000 44.49817 36.58618 DYNA EXTERN> -176.83790 -1201.02130 0.00000 -146.48437 0.00000 DYNA PRESS> 0.00000 -29.80031 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 -1000.98589 246.51853 -1247.50442 298.56502 DYNA PROP> 20.35778 -998.08315 253.02333 2.90274 54.83623 DYNA INTERN> 81.98563 104.14990 0.00000 38.19286 37.64643 DYNA EXTERN> -191.64151 -1171.54448 0.00000 -146.29324 0.00000 DYNA PRESS> 0.00000 -36.55748 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 -1000.74419 256.08482 -1256.82901 310.15101 DYNA PROP> 20.49237 -998.24215 262.76119 2.50204 154.05559 DYNA INTERN> 77.15741 98.53722 0.00000 38.78813 37.37045 DYNA EXTERN> -170.22023 -1192.41626 0.00000 -146.04574 0.00000 DYNA PRESS> 0.00000 -102.70373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74419 256.08482 -1256.82901 310.15101 DYNA PROP> 20.49237 -1000.58718 262.76119 0.15701 154.05559 DYNA INTERN> 77.15741 98.53722 0.00000 38.78813 37.37045 DYNA EXTERN> -170.22023 -1192.41626 0.00000 -146.04574 0.00000 DYNA PRESS> 0.00000 -102.70373 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 -1000.45158 236.60300 -1237.05458 286.55607 DYNA PROP> 21.72219 -998.28488 243.51796 2.16670 138.55857 DYNA INTERN> 84.82918 109.02056 0.00000 45.21533 36.22590 DYNA EXTERN> -173.83743 -1192.30934 0.00000 -146.19880 0.00000 DYNA PRESS> 0.00000 -92.37238 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 -1000.07209 235.38008 -1235.45217 285.07496 DYNA PROP> 21.56532 -998.24012 242.51304 1.83197 291.17478 DYNA INTERN> 80.05528 111.32018 0.00000 35.85220 38.16931 DYNA EXTERN> -172.89091 -1179.72477 0.00000 -148.23346 0.00000 DYNA PRESS> 0.00000 -194.11652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.07209 235.38008 -1235.45217 285.07496 DYNA PROP> 21.56532 -997.11279 242.51304 2.95931 291.17478 DYNA INTERN> 80.05528 111.32018 0.00000 35.85220 38.16931 DYNA EXTERN> -172.89091 -1179.72477 0.00000 -148.23346 0.00000 DYNA PRESS> 0.00000 -194.11652 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 -1000.67750 243.61132 -1244.28882 295.04403 DYNA PROP> 20.68019 -998.16268 250.33386 2.51483 368.65099 DYNA INTERN> 77.13211 114.32140 0.00000 33.71229 39.13537 DYNA EXTERN> -179.19279 -1182.74897 0.00000 -146.64823 0.00000 DYNA PRESS> 0.00000 -245.76732 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 -1000.84007 241.40756 -1242.24763 292.37499 DYNA PROP> 20.52820 -998.07526 247.93330 2.76480 70.67724 DYNA INTERN> 79.16797 106.83706 0.00000 42.10778 32.61657 DYNA EXTERN> -176.73623 -1178.86024 0.00000 -147.38053 0.00000 DYNA PRESS> 0.00000 -47.11816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613800 1227.60000 -1000.84007 241.40756 -1242.24763 292.37499 DYNA PROP> 20.52820 -997.06135 247.93330 3.77872 70.67724 DYNA INTERN> 79.16797 106.83706 0.00000 42.10778 32.61657 DYNA EXTERN> -176.73623 -1178.86024 0.00000 -147.38053 0.00000 DYNA PRESS> 0.00000 -47.11816 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 -1001.15215 239.76962 -1240.92177 290.39124 DYNA PROP> 20.40423 -998.21413 246.09822 2.93801 55.07508 DYNA INTERN> 74.80892 117.13680 0.00000 45.16612 34.66852 DYNA EXTERN> -178.05647 -1185.29853 0.00000 -149.34713 0.00000 DYNA PRESS> 0.00000 -36.71672 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 -999.69641 230.96014 -1230.65655 279.72185 DYNA PROP> 22.01552 -998.24935 238.68330 1.44706 444.41546 DYNA INTERN> 79.74041 121.98105 0.00000 41.84634 38.29496 DYNA EXTERN> -179.63413 -1183.16199 0.00000 -149.72320 0.00000 DYNA PRESS> 0.00000 -296.27697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.50136 243.17917 -1243.68053 294.52064 AVER PROP> 21.08333 -998.19200 250.11144 2.30936 240.14173 AVER INTERN> 78.69522 111.39045 0.00000 40.18814 35.74232 AVER EXTERN> -176.95040 -1185.94751 0.00000 -146.79874 0.00000 AVER PRESS> 0.00000 -160.09449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1228.00000 0.40510 8.62168 8.88127 10.44194 FLUC PROP> 0.69391 0.07552 8.38436 0.44037 232.39430 FLUC INTERN> 6.01628 7.53485 0.00000 3.84094 4.17441 FLUC EXTERN> 6.14652 6.70398 0.00000 1.33657 0.00000 FLUC PRESS> 0.00000 154.92953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.27727310E-05 -7.27727310E-05 E AT STEP 0 : -998.15558 -998.15558 CORR. COEFFICIENT : -0.27816579 -0.27816579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.69641 230.96014 -1230.65655 279.72185 DYNA PROP> 22.01552 -997.35456 238.68330 2.34186 444.41546 DYNA INTERN> 79.74041 121.98105 0.00000 41.84634 38.29496 DYNA EXTERN> -179.63413 -1183.16199 0.00000 -149.72320 0.00000 DYNA PRESS> 0.00000 -296.27697 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 -1000.85087 239.24242 -1240.09329 289.75274 DYNA PROP> 20.59723 -998.05285 245.92227 2.79802 -22.85698 DYNA INTERN> 79.76416 111.13799 0.00000 37.36385 40.01418 DYNA EXTERN> -176.08024 -1182.57161 0.00000 -149.72162 0.00000 DYNA PRESS> 0.00000 15.23799 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 -1000.86500 235.89318 -1236.75817 285.69638 DYNA PROP> 21.03421 -998.29349 242.72894 2.57151 679.60625 DYNA INTERN> 79.12396 127.52697 0.00000 38.15467 30.72678 DYNA EXTERN> -178.41051 -1180.44484 0.00000 -153.43521 0.00000 DYNA PRESS> 0.00000 -453.07084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.86500 235.89318 -1236.75817 285.69638 DYNA PROP> 21.03421 -999.71115 242.72894 1.15385 679.60625 DYNA INTERN> 79.12396 127.52697 0.00000 38.15467 30.72678 DYNA EXTERN> -178.41051 -1180.44484 0.00000 -153.43521 0.00000 DYNA PRESS> 0.00000 -453.07084 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 -1000.58586 245.36302 -1245.94888 297.16556 DYNA PROP> 21.99011 -998.22344 252.68720 2.36242 620.41042 DYNA INTERN> 89.03590 101.50726 0.00000 37.54401 34.68385 DYNA EXTERN> -176.57188 -1179.60701 0.00000 -152.54101 0.00000 DYNA PRESS> 0.00000 -413.60694 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 -1000.40543 238.64453 -1239.04996 289.02862 DYNA PROP> 22.34941 -998.22740 246.35467 2.17803 -224.92759 DYNA INTERN> 80.49665 114.53970 0.00000 41.34639 29.56177 DYNA EXTERN> -165.70305 -1190.99581 0.00000 -148.29561 0.00000 DYNA PRESS> 0.00000 149.95173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.40543 238.64453 -1239.04996 289.02862 DYNA PROP> 22.34941 -1000.97312 246.35467 -0.56769 -224.92759 DYNA INTERN> 80.49665 114.53970 0.00000 41.34639 29.56177 DYNA EXTERN> -165.70305 -1190.99581 0.00000 -148.29561 0.00000 DYNA PRESS> 0.00000 149.95173 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 -999.83154 239.71905 -1239.55059 290.32999 DYNA PROP> 23.38997 -998.07923 247.93685 1.75231 -200.31836 DYNA INTERN> 91.85284 101.58685 0.00000 44.14934 26.11017 DYNA EXTERN> -167.07851 -1191.14621 0.00000 -145.02506 0.00000 DYNA PRESS> 0.00000 133.54557 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 -1000.58885 255.38743 -1255.97628 309.30639 DYNA PROP> 22.00155 -997.98559 262.58322 2.60326 281.37079 DYNA INTERN> 76.78447 108.00842 0.00000 37.77685 37.85030 DYNA EXTERN> -180.78901 -1190.42981 0.00000 -145.17752 0.00000 DYNA PRESS> 0.00000 -187.58053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.58885 255.38743 -1255.97628 309.30639 DYNA PROP> 22.00155 -997.86077 262.58322 2.72807 281.37079 DYNA INTERN> 76.78447 108.00842 0.00000 37.77685 37.85030 DYNA EXTERN> -180.78901 -1190.42981 0.00000 -145.17752 0.00000 DYNA PRESS> 0.00000 -187.58053 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 -1000.34762 250.98534 -1251.33296 303.97490 DYNA PROP> 22.59385 -998.06273 258.54184 2.28488 452.53415 DYNA INTERN> 102.83536 100.41400 0.00000 29.99129 33.14313 DYNA EXTERN> -185.22064 -1183.00357 0.00000 -149.49252 0.00000 DYNA PRESS> 0.00000 -301.68944 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 -1000.70756 247.00247 -1247.71003 299.15114 DYNA PROP> 21.59596 -998.11964 254.11313 2.58792 -26.02951 DYNA INTERN> 78.19453 117.65286 0.00000 40.74879 29.19644 DYNA EXTERN> -181.50027 -1180.14059 0.00000 -151.86179 0.00000 DYNA PRESS> 0.00000 17.35301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614800 1229.60000 -1000.70756 247.00247 -1247.71003 299.15114 DYNA PROP> 21.59596 -999.06275 254.11313 1.64481 -26.02951 DYNA INTERN> 78.19453 117.65286 0.00000 40.74879 29.19644 DYNA EXTERN> -181.50027 -1180.14059 0.00000 -151.86179 0.00000 DYNA PRESS> 0.00000 17.35301 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 -1000.49231 246.88225 -1247.37456 299.00553 DYNA PROP> 21.79597 -998.16453 254.11010 2.32779 459.31535 DYNA INTERN> 80.17005 110.77888 0.00000 34.13881 37.91015 DYNA EXTERN> -178.77802 -1179.47869 0.00000 -152.11573 0.00000 DYNA PRESS> 0.00000 -306.21023 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 -1000.46050 239.14037 -1239.60088 289.62914 DYNA PROP> 21.22010 -998.13098 246.12664 2.32952 -74.99660 DYNA INTERN> 84.87787 122.48652 0.00000 38.67355 34.94022 DYNA EXTERN> -185.76698 -1181.14905 0.00000 -153.66301 0.00000 DYNA PRESS> 0.00000 49.99773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.54923 245.21959 -1245.76883 296.99185 AVER PROP> 21.67323 -998.13203 252.47000 2.41721 262.09113 AVER INTERN> 82.59355 112.46368 0.00000 37.46861 34.30077 AVER EXTERN> -177.94514 -1184.51350 0.00000 -150.13678 0.00000 AVER PRESS> 0.00000 -174.72742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1230.00000 0.39514 8.00397 8.25309 9.69382 FLUC PROP> 0.71679 0.09486 7.77571 0.42791 270.95110 FLUC INTERN> 6.55357 7.22686 0.00000 4.43146 3.73566 FLUC EXTERN> 7.65383 6.42843 0.00000 2.59673 0.00000 FLUC PRESS> 0.00000 180.63407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00810617E-05 9.00810617E-05 E AT STEP 0 : -998.17711 -998.17711 CORR. COEFFICIENT : 0.27412944 0.27412944 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.46050 239.14037 -1239.60088 289.62914 DYNA PROP> 21.22010 -998.64271 246.12664 1.81780 -74.99660 DYNA INTERN> 84.87787 122.48652 0.00000 38.67355 34.94022 DYNA EXTERN> -185.76698 -1181.14905 0.00000 -153.66301 0.00000 DYNA PRESS> 0.00000 49.99773 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 -1000.12090 230.58288 -1230.70378 279.26494 DYNA PROP> 21.49016 -998.08893 237.88955 2.03196 187.14543 DYNA INTERN> 81.28044 122.96051 0.00000 34.83109 36.98849 DYNA EXTERN> -172.62178 -1181.35409 0.00000 -152.78845 0.00000 DYNA PRESS> 0.00000 -124.76362 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 -1000.12714 228.65211 -1228.77925 276.92653 DYNA PROP> 21.72624 -998.16358 236.02774 1.96356 455.93919 DYNA INTERN> 77.79449 113.78043 0.00000 39.84084 44.95570 DYNA EXTERN> -180.87439 -1169.29835 0.00000 -154.97798 0.00000 DYNA PRESS> 0.00000 -303.95946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.12714 228.65211 -1228.77925 276.92653 DYNA PROP> 21.72624 -996.98577 236.02774 3.14137 455.93919 DYNA INTERN> 77.79449 113.78043 0.00000 39.84084 44.95570 DYNA EXTERN> -180.87439 -1169.29835 0.00000 -154.97798 0.00000 DYNA PRESS> 0.00000 -303.95946 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 -999.88214 232.17119 -1232.05332 281.18858 DYNA PROP> 22.29154 -998.06650 239.73772 1.81564 -181.98883 DYNA INTERN> 83.56669 114.81920 0.00000 41.54017 36.72384 DYNA EXTERN> -177.18398 -1179.02497 0.00000 -152.49427 0.00000 DYNA PRESS> 0.00000 121.32589 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 -1000.89520 265.43144 -1266.32664 321.47094 DYNA PROP> 20.31013 -997.99091 271.84157 2.90429 493.15608 DYNA INTERN> 72.32098 103.70975 0.00000 39.69940 40.33973 DYNA EXTERN> -180.80739 -1192.59310 0.00000 -148.99600 0.00000 DYNA PRESS> 0.00000 -328.77072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.89520 265.43144 -1266.32664 321.47094 DYNA PROP> 20.31013 -997.95967 271.84157 2.93553 493.15608 DYNA INTERN> 72.32098 103.70975 0.00000 39.69940 40.33973 DYNA EXTERN> -180.80739 -1192.59310 0.00000 -148.99600 0.00000 DYNA PRESS> 0.00000 -328.77072 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 -1000.93094 247.41833 -1248.34927 299.65480 DYNA PROP> 20.94814 -998.05520 254.10951 2.87574 207.85606 DYNA INTERN> 79.04383 118.88097 0.00000 32.05186 31.69937 DYNA EXTERN> -175.62890 -1187.57875 0.00000 -146.81766 0.00000 DYNA PRESS> 0.00000 -138.57071 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 -1001.28881 261.89041 -1263.17921 317.18230 DYNA PROP> 20.50502 -998.06073 268.36295 3.22808 102.53372 DYNA INTERN> 76.88786 112.83084 0.00000 34.40828 30.11768 DYNA EXTERN> -168.49540 -1201.98057 0.00000 -146.94791 0.00000 DYNA PRESS> 0.00000 -68.35581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.28881 261.89041 -1263.17921 317.18230 DYNA PROP> 20.50502 -1000.43118 268.36295 0.85762 102.53372 DYNA INTERN> 76.88786 112.83084 0.00000 34.40828 30.11768 DYNA EXTERN> -168.49540 -1201.98057 0.00000 -146.94791 0.00000 DYNA PRESS> 0.00000 -68.35581 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 -1000.91280 261.82387 -1262.73667 317.10172 DYNA PROP> 20.82287 -998.07257 268.61218 2.84023 197.94444 DYNA INTERN> 80.09411 107.19420 0.00000 29.32675 38.97766 DYNA EXTERN> -190.33677 -1176.26769 0.00000 -151.72495 0.00000 DYNA PRESS> 0.00000 -131.96296 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 -1000.38157 227.49638 -1227.87795 275.52680 DYNA PROP> 21.88897 -998.19000 235.10964 2.19157 290.26229 DYNA INTERN> 83.27489 121.28347 0.00000 39.55108 31.46471 DYNA EXTERN> -179.73462 -1169.14375 0.00000 -154.57372 0.00000 DYNA PRESS> 0.00000 -193.50819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.38157 227.49638 -1227.87795 275.52680 DYNA PROP> 21.88897 -998.05781 235.10964 2.32376 290.26229 DYNA INTERN> 83.27489 121.28347 0.00000 39.55108 31.46471 DYNA EXTERN> -179.73462 -1169.14375 0.00000 -154.57372 0.00000 DYNA PRESS> 0.00000 -193.50819 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 -1000.41519 235.61930 -1236.03449 285.36468 DYNA PROP> 21.83474 -998.18748 243.14800 2.22771 175.53457 DYNA INTERN> 82.74644 123.69532 0.00000 37.60784 29.47725 DYNA EXTERN> -171.86486 -1183.19571 0.00000 -154.50075 0.00000 DYNA PRESS> 0.00000 -117.02305 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 -1000.50496 242.71919 -1243.22415 293.96354 DYNA PROP> 21.59864 -998.11464 250.05059 2.39032 29.59935 DYNA INTERN> 87.08307 104.11710 0.00000 46.11904 35.17855 DYNA EXTERN> -173.88248 -1189.88274 0.00000 -151.95667 0.00000 DYNA PRESS> 0.00000 -19.73290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.48497 244.90157 -1245.38654 296.60668 AVER PROP> 21.46302 -998.10230 252.04886 2.38266 248.27225 AVER INTERN> 81.65580 112.81327 0.00000 36.37386 36.01925 AVER EXTERN> -178.22686 -1182.30004 0.00000 -151.72181 0.00000 AVER PRESS> 0.00000 -165.51483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1232.00000 0.37823 9.20837 9.41399 11.15250 FLUC PROP> 0.62840 0.06692 8.97668 0.40239 245.91712 FLUC INTERN> 6.01962 7.28138 0.00000 4.44957 4.35626 FLUC EXTERN> 7.01193 7.99937 0.00000 3.02972 0.00000 FLUC PRESS> 0.00000 163.94475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.21743261E-05 -9.21743261E-05 E AT STEP 0 : -998.05617 -998.05617 CORR. COEFFICIENT : -0.39761027 -0.39761027 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.50496 242.71919 -1243.22415 293.96354 DYNA PROP> 21.59864 -997.57364 250.05059 2.93133 29.59935 DYNA INTERN> 87.08307 104.11710 0.00000 46.11904 35.17855 DYNA EXTERN> -173.88248 -1189.88274 0.00000 -151.95667 0.00000 DYNA PRESS> 0.00000 -19.73290 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 -1000.87770 251.06564 -1251.94334 304.07215 DYNA PROP> 20.79766 -997.97279 257.86660 2.90491 6.13641 DYNA INTERN> 68.54182 111.66703 0.00000 35.80876 33.86098 DYNA EXTERN> -178.53404 -1171.57172 0.00000 -151.71617 0.00000 DYNA PRESS> 0.00000 -4.09094 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 -1000.71554 252.23341 -1252.94895 305.48646 DYNA PROP> 21.28152 -998.04473 259.19702 2.67081 457.55363 DYNA INTERN> 77.90379 115.95843 0.00000 27.15365 35.96796 DYNA EXTERN> -173.46444 -1186.34096 0.00000 -150.12737 0.00000 DYNA PRESS> 0.00000 -305.03576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.71554 252.23341 -1252.94895 305.48646 DYNA PROP> 21.28152 -998.26705 259.19702 2.44849 457.55363 DYNA INTERN> 77.90379 115.95843 0.00000 27.15365 35.96796 DYNA EXTERN> -173.46444 -1186.34096 0.00000 -150.12737 0.00000 DYNA PRESS> 0.00000 -305.03576 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 -1000.41264 235.00339 -1235.41603 284.61874 DYNA PROP> 21.57622 -998.07477 242.41089 2.33787 697.34166 DYNA INTERN> 86.41036 119.64648 0.00000 40.49404 31.93866 DYNA EXTERN> -176.59406 -1189.44890 0.00000 -147.86262 0.00000 DYNA PRESS> 0.00000 -464.89444 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 -1000.78880 245.40986 -1246.19866 297.22228 DYNA PROP> 21.17961 -998.01181 252.31944 2.77698 177.25182 DYNA INTERN> 85.53082 109.61813 0.00000 37.45974 39.77080 DYNA EXTERN> -178.44617 -1194.43866 0.00000 -145.69331 0.00000 DYNA PRESS> 0.00000 -118.16788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.78880 245.40986 -1246.19866 297.22228 DYNA PROP> 21.17961 -996.32438 252.31944 4.46442 177.25182 DYNA INTERN> 85.53082 109.61813 0.00000 37.45974 39.77080 DYNA EXTERN> -178.44617 -1194.43866 0.00000 -145.69331 0.00000 DYNA PRESS> 0.00000 -118.16788 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 -1001.26719 256.34259 -1257.60978 310.46320 DYNA PROP> 20.52784 -998.01471 262.70491 3.25248 -21.13367 DYNA INTERN> 77.01592 107.86376 0.00000 43.44968 37.46264 DYNA EXTERN> -171.31271 -1207.53987 0.00000 -144.54919 0.00000 DYNA PRESS> 0.00000 14.08912 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 -1000.41071 235.80598 -1236.21669 285.59077 DYNA PROP> 21.02069 -998.08313 242.87542 2.32757 494.43067 DYNA INTERN> 75.04102 122.73860 0.00000 46.59421 40.93653 DYNA EXTERN> -187.21023 -1191.22601 0.00000 -143.09080 0.00000 DYNA PRESS> 0.00000 -329.62044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.41071 235.80598 -1236.21669 285.59077 DYNA PROP> 21.02069 -999.78536 242.87542 0.62535 494.43067 DYNA INTERN> 75.04102 122.73860 0.00000 46.59421 40.93653 DYNA EXTERN> -187.21023 -1191.22601 0.00000 -143.09080 0.00000 DYNA PRESS> 0.00000 -329.62044 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 -1000.12807 239.54313 -1239.67119 290.11693 DYNA PROP> 20.68355 -997.99461 246.72045 2.13346 -147.88070 DYNA INTERN> 62.30479 130.42038 0.00000 49.27595 28.82168 DYNA EXTERN> -162.42838 -1205.21125 0.00000 -142.85436 0.00000 DYNA PRESS> 0.00000 98.58713 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 -1000.23031 241.90915 -1242.13946 292.98248 DYNA PROP> 21.24347 -998.14159 248.96489 2.08872 111.06104 DYNA INTERN> 84.62163 107.26529 0.00000 39.72026 45.27780 DYNA EXTERN> -183.05289 -1192.00102 0.00000 -143.97052 0.00000 DYNA PRESS> 0.00000 -74.04070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616800 1233.60000 -1000.23031 241.90915 -1242.13946 292.98248 DYNA PROP> 21.24347 -999.61324 248.96489 0.61708 111.06104 DYNA INTERN> 84.62163 107.26529 0.00000 39.72026 45.27780 DYNA EXTERN> -183.05289 -1192.00102 0.00000 -143.97052 0.00000 DYNA PRESS> 0.00000 -74.04070 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 -1000.74234 244.26239 -1245.00473 295.83255 DYNA PROP> 20.36943 -997.93438 250.87858 2.80797 230.34341 DYNA INTERN> 75.03796 106.58697 0.00000 38.35126 39.18521 DYNA EXTERN> -178.53818 -1183.36171 0.00000 -142.26623 0.00000 DYNA PRESS> 0.00000 -153.56228 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 -1001.10525 246.65795 -1247.76320 298.73388 DYNA PROP> 20.32195 -998.10148 252.96434 3.00377 742.50941 DYNA INTERN> 85.82377 95.83620 0.00000 46.00664 32.70295 DYNA EXTERN> -184.94057 -1176.09848 0.00000 -147.09371 0.00000 DYNA PRESS> 0.00000 -495.00628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.43172 243.64272 -1244.07444 295.08206 AVER PROP> 21.33434 -998.06068 250.75392 2.37104 247.40291 AVER INTERN> 80.29891 109.70288 0.00000 41.13552 36.08846 AVER EXTERN> -177.49686 -1187.62852 0.00000 -146.17484 0.00000 AVER PRESS> 0.00000 -164.93527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1234.00000 0.38640 8.45677 8.70042 10.24221 FLUC PROP> 0.66867 0.06500 8.22589 0.41894 279.83558 FLUC INTERN> 6.24827 7.29965 0.00000 5.99126 4.12696 FLUC EXTERN> 7.54453 9.42695 0.00000 3.25592 0.00000 FLUC PRESS> 0.00000 186.55706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24748432E-05 -1.24748432E-05 E AT STEP 0 : -998.05444 -998.05444 CORR. COEFFICIENT : -5.54045673E-02 -5.54045673E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.10525 246.65795 -1247.76320 298.73388 DYNA PROP> 20.32195 -998.22097 252.96434 2.88428 742.50941 DYNA INTERN> 85.82377 95.83620 0.00000 46.00664 32.70295 DYNA EXTERN> -184.94057 -1176.09848 0.00000 -147.09371 0.00000 DYNA PRESS> 0.00000 -495.00628 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 -1000.55077 244.47502 -1245.02579 296.09007 DYNA PROP> 20.56451 -998.18590 251.27339 2.36487 84.40565 DYNA INTERN> 70.61286 118.33637 0.00000 44.00903 33.92975 DYNA EXTERN> -173.30834 -1194.54255 0.00000 -144.06290 0.00000 DYNA PRESS> 0.00000 -56.27044 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 -1000.73616 250.09877 -1250.83493 302.90114 DYNA PROP> 19.34935 -998.13151 256.58353 2.60465 275.82189 DYNA INTERN> 65.01196 121.60148 0.00000 44.99112 29.67510 DYNA EXTERN> -186.49956 -1177.95000 0.00000 -147.66503 0.00000 DYNA PRESS> 0.00000 -183.88126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.73616 250.09877 -1250.83493 302.90114 DYNA PROP> 19.34935 -997.55409 256.58353 3.18207 275.82189 DYNA INTERN> 65.01196 121.60148 0.00000 44.99112 29.67510 DYNA EXTERN> -186.49956 -1177.95000 0.00000 -147.66503 0.00000 DYNA PRESS> 0.00000 -183.88126 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 -1000.32783 235.64156 -1235.96939 285.39164 DYNA PROP> 20.82262 -998.21231 242.48988 2.11553 667.09284 DYNA INTERN> 77.68098 110.77612 0.00000 38.39960 40.82840 DYNA EXTERN> -174.79037 -1179.16758 0.00000 -149.69652 0.00000 DYNA PRESS> 0.00000 -444.72856 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 -1000.58747 232.46291 -1233.05038 281.54189 DYNA PROP> 20.39856 -998.00853 238.91627 2.57894 117.69789 DYNA INTERN> 74.60345 112.21078 0.00000 44.87065 34.86029 DYNA EXTERN> -166.21198 -1184.57839 0.00000 -148.80517 0.00000 DYNA PRESS> 0.00000 -78.46526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04449 OLD TEMPERATURE - 281.5419 NEW TEMPERATURE - 307.1524 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.3031917 VELOCITY : -5.47318931E-14 -6.12628665E-14 1.11885688E-03 ANGULAR MOMENTUM : 213.76044 360.82525 -2.35122957E-10 KINETIC ENERGY : 2.20146549E-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> 617400 1234.80000 -979.76483 253.28555 -1233.05038 306.76073 DYNA PROP> 20.39856 -977.61324 259.74609 2.15159 120.89238 DYNA INTERN> 74.60345 112.21078 0.00000 44.87065 34.86029 DYNA EXTERN> -166.21198 -1184.57839 0.00000 -148.80517 0.00000 DYNA PRESS> 0.00000 -80.59492 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 -979.64269 252.67121 -1232.31390 306.01670 DYNA PROP> 19.96445 -976.68149 259.08259 2.96120 44.63298 DYNA INTERN> 70.46751 113.94930 0.00000 50.70877 35.96943 DYNA EXTERN> -175.18148 -1184.69037 0.00000 -143.53707 0.00000 DYNA PRESS> 0.00000 -29.75532 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 -979.14346 250.76600 -1229.90946 303.70925 DYNA PROP> 21.47564 -976.67589 257.96438 2.46757 256.79094 DYNA INTERN> 89.13207 120.36493 0.00000 46.09075 30.02158 DYNA EXTERN> -178.98946 -1195.43944 0.00000 -141.08989 0.00000 DYNA PRESS> 0.00000 -171.19396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98554 OLD TEMPERATURE - 303.7092 NEW TEMPERATURE - 294.9897 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.3068307 VELOCITY : 3.55021063E-15 -6.68463595E-15 -9.61621258E-04 ANGULAR MOMENTUM : 179.59724 217.79411 -9.67098774E-11 KINETIC ENERGY : 1.62618863E-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> 617600 1235.20000 -986.48989 243.41958 -1229.90946 294.81180 DYNA PROP> 21.47564 -984.08961 250.61590 2.40027 255.87243 DYNA INTERN> 89.13207 120.36493 0.00000 46.09075 30.02158 DYNA EXTERN> -178.98946 -1195.43944 0.00000 -141.08989 0.00000 DYNA PRESS> 0.00000 -170.58162 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 -986.72511 260.52829 -1247.25340 315.53261 DYNA PROP> 21.15198 -984.20463 267.51790 2.52048 1048.40979 DYNA INTERN> 82.17627 113.13307 0.00000 35.68194 35.39482 DYNA EXTERN> -181.61552 -1186.25370 0.00000 -145.77029 0.00000 DYNA PRESS> 0.00000 -698.93986 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 -987.21207 257.28448 -1244.49655 311.60395 DYNA PROP> 20.57470 -984.32422 264.15776 2.88784 143.27495 DYNA INTERN> 74.33730 119.84178 0.00000 40.60906 39.06239 DYNA EXTERN> -178.92440 -1191.15886 0.00000 -148.26384 0.00000 DYNA PRESS> 0.00000 -95.51664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98857 OLD TEMPERATURE - 311.6040 NEW TEMPERATURE - 304.5218 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.3188085 VELOCITY : -2.10102267E-15 4.98794019E-15 -3.39178507E-03 ANGULAR MOMENTUM : 134.02902 154.31331 -2.39996156E-10 KINETIC ENERGY : 2.02310982E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15664 251.33991 -1244.49655 304.40432 DYNA PROP> 20.57470 -990.86391 258.21193 2.29273 142.62589 DYNA INTERN> 74.33730 119.84178 0.00000 40.60906 39.06239 DYNA EXTERN> -178.92440 -1191.15886 0.00000 -148.26384 0.00000 DYNA PRESS> 0.00000 -95.08393 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 -992.71377 242.68917 -1235.40294 293.92719 DYNA PROP> 22.17653 -990.58313 250.01664 2.13064 39.52674 DYNA INTERN> 86.84249 118.20156 0.00000 49.48822 34.70784 DYNA EXTERN> -193.34964 -1181.48416 0.00000 -149.80924 0.00000 DYNA PRESS> 0.00000 -26.35116 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 -993.27684 256.47435 -1249.75120 310.62278 DYNA PROP> 21.03680 -990.32651 263.28373 2.95034 130.26371 DYNA INTERN> 74.53407 113.87428 0.00000 35.91377 35.97602 DYNA EXTERN> -174.43093 -1190.44143 0.00000 -145.17698 0.00000 DYNA PRESS> 0.00000 -86.84247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.90931 245.65535 -1237.56467 297.51961 AVER PROP> 21.14909 -989.56720 252.68332 2.34212 254.67740 AVER INTERN> 78.87121 112.68006 0.00000 41.83843 37.21588 AVER EXTERN> -176.38074 -1185.18638 0.00000 -146.60313 0.00000 AVER PRESS> 0.00000 -169.78494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1236.00000 8.24251 9.62009 9.48004 11.65115 FLUC PROP> 0.70860 8.26764 9.49042 0.42517 273.91556 FLUC INTERN> 6.27320 6.97755 0.00000 4.15413 4.22452 FLUC EXTERN> 6.03925 6.53508 0.00000 2.69585 0.00000 FLUC PRESS> 0.00000 182.61037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.40703919E-02 1.40703919E-02 E AT STEP 0 : -996.60943 -996.60943 CORR. COEFFICIENT : 0.49128515 0.49128515 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.27684 256.47435 -1249.75120 310.62278 DYNA PROP> 21.03680 -990.97912 263.28373 2.29772 130.26371 DYNA INTERN> 74.53407 113.87428 0.00000 35.91377 35.97602 DYNA EXTERN> -174.43093 -1190.44143 0.00000 -145.17698 0.00000 DYNA PRESS> 0.00000 -86.84247 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 -992.27240 239.67408 -1231.94648 290.27553 DYNA PROP> 22.77876 -990.39547 247.64715 1.87693 175.64470 DYNA INTERN> 93.52191 121.89355 0.00000 39.89965 28.21167 DYNA EXTERN> -187.30580 -1183.65006 0.00000 -144.51740 0.00000 DYNA PRESS> 0.00000 -117.09646 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 -993.33780 248.27431 -1241.61212 300.69150 DYNA PROP> 21.37910 -990.31044 255.19937 3.02737 135.64964 DYNA INTERN> 80.21158 109.55910 0.00000 38.97616 37.32291 DYNA EXTERN> -179.41695 -1182.69099 0.00000 -145.57393 0.00000 DYNA PRESS> 0.00000 -90.43309 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> 618200 1236.40000 -993.33780 248.27431 -1241.61212 300.69150 DYNA PROP> 21.37910 -992.15403 255.19937 1.18377 135.64964 DYNA INTERN> 80.21158 109.55910 0.00000 38.97616 37.32291 DYNA EXTERN> -179.41695 -1182.69099 0.00000 -145.57393 0.00000 DYNA PRESS> 0.00000 -90.43309 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 -993.14882 247.46992 -1240.61874 299.71728 DYNA PROP> 21.01677 -990.27820 254.47282 2.87061 494.82557 DYNA INTERN> 77.04848 118.66138 0.00000 46.52913 29.94916 DYNA EXTERN> -191.33778 -1173.18455 0.00000 -148.28457 0.00000 DYNA PRESS> 0.00000 -329.88371 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 -992.87253 258.72247 -1251.59500 313.34553 DYNA PROP> 21.45338 -990.40412 265.98350 2.46841 470.01753 DYNA INTERN> 75.83459 116.27304 0.00000 44.68257 28.66202 DYNA EXTERN> -191.19814 -1177.14491 0.00000 -148.70417 0.00000 DYNA PRESS> 0.00000 -313.34502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.87253 258.72247 -1251.59500 313.34553 DYNA PROP> 21.45338 -991.44420 265.98350 1.42833 470.01753 DYNA INTERN> 75.83459 116.27304 0.00000 44.68257 28.66202 DYNA EXTERN> -191.19814 -1177.14491 0.00000 -148.70417 0.00000 DYNA PRESS> 0.00000 -313.34502 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 -992.54491 236.36123 -1228.90614 286.26325 DYNA PROP> 22.07865 -990.30167 243.86698 2.24325 347.83627 DYNA INTERN> 82.57420 123.64054 0.00000 39.95261 34.25680 DYNA EXTERN> -176.47949 -1183.25060 0.00000 -149.60021 0.00000 DYNA PRESS> 0.00000 -231.89085 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 -992.94560 241.69316 -1234.63876 292.72090 DYNA PROP> 21.37212 -990.28319 248.67232 2.66241 260.98936 DYNA INTERN> 78.59649 126.94559 0.00000 33.32474 41.46122 DYNA EXTERN> -178.72170 -1186.45920 0.00000 -149.78590 0.00000 DYNA PRESS> 0.00000 -173.99291 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> 618600 1237.20000 -992.94560 241.69316 -1234.63876 292.72090 DYNA PROP> 21.37212 -990.26785 248.67232 2.67775 260.98936 DYNA INTERN> 78.59649 126.94559 0.00000 33.32474 41.46122 DYNA EXTERN> -178.72170 -1186.45920 0.00000 -149.78590 0.00000 DYNA PRESS> 0.00000 -173.99291 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 -992.72006 245.70490 -1238.42496 297.57961 DYNA PROP> 21.41585 -990.21191 252.66749 2.50815 -426.88819 DYNA INTERN> 77.48501 112.71202 0.00000 37.48819 32.86838 DYNA EXTERN> -168.32091 -1184.19389 0.00000 -146.46375 0.00000 DYNA PRESS> 0.00000 284.59212 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 -992.44169 234.04449 -1226.48619 283.45739 DYNA PROP> 21.13911 -990.32815 241.01832 2.11354 45.44873 DYNA INTERN> 76.58676 116.78910 0.00000 38.69968 42.55952 DYNA EXTERN> -160.64461 -1191.34309 0.00000 -149.13355 0.00000 DYNA PRESS> 0.00000 -30.29916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.44169 234.04449 -1226.48619 283.45739 DYNA PROP> 21.13911 -991.30532 241.01832 1.13637 45.44873 DYNA INTERN> 76.58676 116.78910 0.00000 38.69968 42.55952 DYNA EXTERN> -160.64461 -1191.34309 0.00000 -149.13355 0.00000 DYNA PRESS> 0.00000 -30.29916 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 -992.20599 244.68453 -1236.89052 296.34382 DYNA PROP> 22.08514 -990.28695 252.12386 1.91904 750.23172 DYNA INTERN> 97.05013 106.90689 0.00000 37.76491 33.98921 DYNA EXTERN> -174.77116 -1190.38467 0.00000 -147.44584 0.00000 DYNA PRESS> 0.00000 -500.15448 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 -992.82652 252.05094 -1244.87746 305.26547 DYNA PROP> 20.22491 -990.19473 258.83468 2.63179 236.43650 DYNA INTERN> 77.44869 115.66755 0.00000 36.48941 36.24607 DYNA EXTERN> -190.16561 -1173.87526 0.00000 -146.68832 0.00000 DYNA PRESS> 0.00000 -157.62434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.74230 246.60983 -1239.35213 298.67560 AVER PROP> 21.36774 -990.33462 253.83369 2.40768 257.72623 AVER INTERN> 79.32953 116.63009 0.00000 40.01415 33.86090 AVER EXTERN> -177.24945 -1183.93641 0.00000 -148.00095 0.00000 AVER PRESS> 0.00000 -171.81749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1238.00000 0.41297 9.22501 9.45582 11.17265 FLUC PROP> 0.68781 0.07609 8.97114 0.44021 283.78725 FLUC INTERN> 6.69097 7.51807 0.00000 5.42116 3.82306 FLUC EXTERN> 8.02559 5.88144 0.00000 1.91854 0.00000 FLUC PRESS> 0.00000 189.19150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64403325E-04 1.64403325E-04 E AT STEP 0 : -990.41691 -990.41691 CORR. COEFFICIENT : 0.62370001 0.62370001 VELOCITIES HAVE BEEN SCALED - 0.99258 OLD TEMPERATURE - 305.2655 NEW TEMPERATURE - 300.7503 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6921056 VELOCITY : 1.10354196E-16 9.87512221E-15 -1.72456222E-02 ANGULAR MOMENTUM : 460.55205 579.15219 -2.53897043E-10 KINETIC ENERGY : 0.52302271 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.10192 246.77555 -1244.87746 298.87630 DYNA PROP> 20.22491 -995.84008 253.55842 2.26184 235.99648 DYNA INTERN> 77.44869 115.66755 0.00000 36.48941 36.24607 DYNA EXTERN> -190.16561 -1173.87526 0.00000 -146.68832 0.00000 DYNA PRESS> 0.00000 -157.33099 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 -997.80226 244.36353 -1242.16579 295.95505 DYNA PROP> 21.36811 -995.70729 251.66050 2.09497 889.81287 DYNA INTERN> 82.51857 119.69586 0.00000 36.82350 33.93060 DYNA EXTERN> -189.47982 -1173.47226 0.00000 -152.18224 0.00000 DYNA PRESS> 0.00000 -593.20858 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 -997.75631 240.21783 -1237.97413 290.93408 DYNA PROP> 21.88863 -995.82971 247.72748 1.92660 391.45692 DYNA INTERN> 86.40090 118.43846 0.00000 36.95446 33.74082 DYNA EXTERN> -175.68616 -1186.28258 0.00000 -151.54004 0.00000 DYNA PRESS> 0.00000 -260.97128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.75631 240.21783 -1237.97413 290.93408 DYNA PROP> 21.88863 -998.26599 247.72748 -0.50968 391.45692 DYNA INTERN> 86.40090 118.43846 0.00000 36.95446 33.74082 DYNA EXTERN> -175.68616 -1186.28258 0.00000 -151.54004 0.00000 DYNA PRESS> 0.00000 -260.97128 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 -997.86899 242.30929 -1240.17828 293.46711 DYNA PROP> 21.24683 -995.71744 249.54273 2.15155 -87.41872 DYNA INTERN> 78.99032 117.85484 0.00000 41.19690 37.07902 DYNA EXTERN> -174.57375 -1194.83183 0.00000 -145.89378 0.00000 DYNA PRESS> 0.00000 58.27915 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 -997.83523 242.70415 -1240.53938 293.94533 DYNA PROP> 21.45235 -995.89480 249.89631 1.94043 -11.21685 DYNA INTERN> 86.78472 110.39840 0.00000 44.92504 34.91359 DYNA EXTERN> -184.35020 -1182.62071 0.00000 -150.59022 0.00000 DYNA PRESS> 0.00000 7.47790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83523 242.70415 -1240.53938 293.94533 DYNA PROP> 21.45235 -998.15241 249.89631 -0.31718 -11.21685 DYNA INTERN> 86.78472 110.39840 0.00000 44.92504 34.91359 DYNA EXTERN> -184.35020 -1182.62071 0.00000 -150.59022 0.00000 DYNA PRESS> 0.00000 7.47790 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 -998.53201 238.74418 -1237.27619 289.14931 DYNA PROP> 20.81685 -995.78500 245.46940 2.74701 139.36573 DYNA INTERN> 79.83816 107.75271 0.00000 39.41208 40.73925 DYNA EXTERN> -173.03221 -1180.58655 0.00000 -151.39963 0.00000 DYNA PRESS> 0.00000 -92.91049 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 -997.81287 245.25957 -1243.07244 297.04026 DYNA PROP> 21.20134 -995.54921 252.35601 2.26366 399.78696 DYNA INTERN> 80.98707 112.78590 0.00000 37.16084 36.05467 DYNA EXTERN> -189.17485 -1172.41519 0.00000 -148.47089 0.00000 DYNA PRESS> 0.00000 -266.52464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.81287 245.25957 -1243.07244 297.04026 DYNA PROP> 21.20134 -994.75710 252.35601 3.05577 399.78696 DYNA INTERN> 80.98707 112.78590 0.00000 37.16084 36.05467 DYNA EXTERN> -189.17485 -1172.41519 0.00000 -148.47089 0.00000 DYNA PRESS> 0.00000 -266.52464 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 -998.16744 249.51200 -1247.67945 302.19050 DYNA PROP> 20.91615 -995.55076 256.32049 2.61668 404.14598 DYNA INTERN> 78.45684 115.62450 0.00000 35.72976 34.51690 DYNA EXTERN> -177.89577 -1186.15328 0.00000 -147.95839 0.00000 DYNA PRESS> 0.00000 -269.43066 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 -997.48517 232.22594 -1229.71110 281.25489 DYNA PROP> 21.32535 -995.50091 239.46757 1.98426 -23.54430 DYNA INTERN> 81.26605 114.88671 0.00000 49.94047 38.19711 DYNA EXTERN> -169.81121 -1199.48371 0.00000 -144.70651 0.00000 DYNA PRESS> 0.00000 15.69620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.48517 232.22594 -1229.71110 281.25489 DYNA PROP> 21.32535 -997.28068 239.46757 0.20449 -23.54430 DYNA INTERN> 81.26605 114.88671 0.00000 49.94047 38.19711 DYNA EXTERN> -169.81121 -1199.48371 0.00000 -144.70651 0.00000 DYNA PRESS> 0.00000 15.69620 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 -998.17238 251.87255 -1250.04493 305.04941 DYNA PROP> 20.34993 -995.62342 258.40930 2.54896 275.84831 DYNA INTERN> 81.83054 115.71670 0.00000 41.00566 28.62542 DYNA EXTERN> -183.17957 -1185.20797 0.00000 -148.83571 0.00000 DYNA PRESS> 0.00000 -183.89887 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 -997.80139 240.10946 -1237.91085 290.80283 DYNA PROP> 20.91946 -995.71492 247.13859 2.08647 320.29461 DYNA INTERN> 79.61060 105.26480 0.00000 39.83375 44.98868 DYNA EXTERN> -178.89353 -1178.23366 0.00000 -150.48148 0.00000 DYNA PRESS> 0.00000 -213.52974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.99014 245.61881 -1243.60895 297.47535 AVER PROP> 21.02176 -995.66089 252.60631 2.32925 243.64329 AVER INTERN> 78.44865 113.11292 0.00000 40.22505 37.21423 AVER EXTERN> -181.06041 -1182.49693 0.00000 -149.05246 0.00000 AVER PRESS> 0.00000 -162.42886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1240.00000 0.37171 7.89591 8.12515 9.56294 FLUC PROP> 0.59620 0.12016 7.68690 0.38354 267.05543 FLUC INTERN> 5.82524 6.31708 0.00000 4.20128 4.40815 FLUC EXTERN> 6.90148 6.94682 0.00000 2.09447 0.00000 FLUC PRESS> 0.00000 178.03695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00017251E-04 2.00017251E-04 E AT STEP 0 : -995.76099 -995.76099 CORR. COEFFICIENT : 0.48051988 0.48051988 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80139 240.10946 -1237.91085 290.80283 DYNA PROP> 20.91946 -995.02029 247.13859 2.78110 320.29461 DYNA INTERN> 79.61060 105.26480 0.00000 39.83375 44.98868 DYNA EXTERN> -178.89353 -1178.23366 0.00000 -150.48148 0.00000 DYNA PRESS> 0.00000 -213.52974 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 -997.51519 242.16209 -1239.67729 293.28883 DYNA PROP> 21.62860 -995.71775 249.47546 1.79744 341.29755 DYNA INTERN> 84.77532 114.44110 0.00000 38.55343 36.73764 DYNA EXTERN> -187.73617 -1175.24416 0.00000 -151.20445 0.00000 DYNA PRESS> 0.00000 -227.53170 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 -997.97875 251.52931 -1249.50806 304.63371 DYNA PROP> 20.55376 -995.58695 258.26683 2.39179 -135.51433 DYNA INTERN> 73.42472 113.00371 0.00000 38.45183 31.30118 DYNA EXTERN> -168.33404 -1193.58859 0.00000 -143.76688 0.00000 DYNA PRESS> 0.00000 90.34289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97875 251.52931 -1249.50806 304.63371 DYNA PROP> 20.55376 -994.82119 258.26683 3.15756 -135.51433 DYNA INTERN> 73.42472 113.00371 0.00000 38.45183 31.30118 DYNA EXTERN> -168.33404 -1193.58859 0.00000 -143.76688 0.00000 DYNA PRESS> 0.00000 90.34289 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 -997.60050 239.77877 -1237.37927 290.40232 DYNA PROP> 20.69794 -995.70640 246.93036 1.89409 396.44918 DYNA INTERN> 85.55834 114.38271 0.00000 44.71929 32.50665 DYNA EXTERN> -180.98250 -1187.06450 0.00000 -146.49927 0.00000 DYNA PRESS> 0.00000 -264.29945 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 -998.12041 244.56633 -1242.68674 296.20066 DYNA PROP> 21.02096 -995.63389 251.44889 2.48652 -115.87612 DYNA INTERN> 79.24829 107.78406 0.00000 41.32576 38.76953 DYNA EXTERN> -175.12350 -1185.72496 0.00000 -148.96592 0.00000 DYNA PRESS> 0.00000 77.25075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12041 244.56633 -1242.68674 296.20066 DYNA PROP> 21.02096 -993.30212 251.44889 4.81830 -115.87612 DYNA INTERN> 79.24829 107.78406 0.00000 41.32576 38.76953 DYNA EXTERN> -175.12350 -1185.72496 0.00000 -148.96592 0.00000 DYNA PRESS> 0.00000 77.25075 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 -997.35271 235.32698 -1232.67969 285.01064 DYNA PROP> 21.86471 -995.70330 242.93445 1.64941 312.18112 DYNA INTERN> 83.99613 114.45747 0.00000 40.64947 34.76944 DYNA EXTERN> -173.04296 -1186.04929 0.00000 -147.45995 0.00000 DYNA PRESS> 0.00000 -208.12075 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 -998.05473 256.51940 -1254.57414 310.67734 DYNA PROP> 20.78629 -995.59406 263.31648 2.46068 36.45831 DYNA INTERN> 75.81462 100.48070 0.00000 42.47422 36.46078 DYNA EXTERN> -176.52412 -1185.31006 0.00000 -147.97026 0.00000 DYNA PRESS> 0.00000 -24.30554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620600 1241.20000 -998.05473 256.51940 -1254.57414 310.67734 DYNA PROP> 20.78629 -996.83550 263.31648 1.21923 36.45831 DYNA INTERN> 75.81462 100.48070 0.00000 42.47422 36.46078 DYNA EXTERN> -176.52412 -1185.31006 0.00000 -147.97026 0.00000 DYNA PRESS> 0.00000 -24.30554 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 -998.01677 247.21018 -1245.22695 299.40270 DYNA PROP> 20.29434 -995.73228 254.13069 2.28449 755.81870 DYNA INTERN> 80.83957 111.66423 0.00000 37.13021 28.93000 DYNA EXTERN> -174.85287 -1177.18111 0.00000 -151.75698 0.00000 DYNA PRESS> 0.00000 -503.87914 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 -998.00592 231.14059 -1229.14651 279.94040 DYNA PROP> 20.60722 -995.62476 238.05019 2.38116 295.98415 DYNA INTERN> 67.80720 119.81480 0.00000 31.28320 39.61912 DYNA EXTERN> -165.26861 -1173.45375 0.00000 -148.94848 0.00000 DYNA PRESS> 0.00000 -197.32277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620800 1241.60000 -998.00592 231.14059 -1229.14651 279.94040 DYNA PROP> 20.60722 -995.97858 238.05019 2.02734 295.98415 DYNA INTERN> 67.80720 119.81480 0.00000 31.28320 39.61912 DYNA EXTERN> -165.26861 -1173.45375 0.00000 -148.94848 0.00000 DYNA PRESS> 0.00000 -197.32277 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 -998.28799 255.14364 -1253.43163 309.01112 DYNA PROP> 20.54170 -995.72291 261.91907 2.56509 497.29544 DYNA INTERN> 83.95931 100.66669 0.00000 53.98469 29.47825 DYNA EXTERN> -189.67642 -1181.92279 0.00000 -149.92135 0.00000 DYNA PRESS> 0.00000 -331.53030 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 -997.97018 241.88240 -1239.85258 292.95009 DYNA PROP> 21.06803 -995.70948 248.95280 2.26070 284.99793 DYNA INTERN> 74.17552 113.20645 0.00000 49.37143 33.98816 DYNA EXTERN> -177.71414 -1182.06386 0.00000 -150.81615 0.00000 DYNA PRESS> 0.00000 -189.99862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.96933 244.20863 -1242.17797 295.76745 AVER PROP> 20.83381 -995.66797 251.11213 2.30136 266.08318 AVER INTERN> 78.15469 111.12364 0.00000 41.51271 36.14893 AVER EXTERN> -179.33877 -1180.83266 0.00000 -148.94650 0.00000 AVER PRESS> 0.00000 -177.38878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1242.00000 0.38462 8.91507 9.14596 10.79727 FLUC PROP> 0.63927 0.05998 8.68794 0.41528 271.02522 FLUC INTERN> 5.78110 7.55978 0.00000 4.79964 4.53395 FLUC EXTERN> 5.89741 7.93911 0.00000 2.49108 0.00000 FLUC PRESS> 0.00000 180.68348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.49430700E-05 -3.49430700E-05 E AT STEP 0 : -995.65048 -995.65048 CORR. COEFFICIENT : -0.16818136 -0.16818136 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97018 241.88240 -1239.85258 292.95009 DYNA PROP> 21.06803 -994.70234 248.95280 3.26784 284.99793 DYNA INTERN> 74.17552 113.20645 0.00000 49.37143 33.98816 DYNA EXTERN> -177.71414 -1182.06386 0.00000 -150.81615 0.00000 DYNA PRESS> 0.00000 -189.99862 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 -998.18665 257.13196 -1255.31861 311.41923 DYNA PROP> 20.90265 -995.61436 263.96340 2.57229 -133.91866 DYNA INTERN> 76.70157 110.67367 0.00000 39.98352 41.02499 DYNA EXTERN> -186.45200 -1191.53557 0.00000 -145.71479 0.00000 DYNA PRESS> 0.00000 89.27911 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 -997.95177 258.14883 -1256.10059 312.65078 DYNA PROP> 21.03383 -995.66748 265.27400 2.28428 -10.71897 DYNA INTERN> 76.24656 118.25017 0.00000 41.99518 28.37930 DYNA EXTERN> -176.63892 -1196.72054 0.00000 -147.61234 0.00000 DYNA PRESS> 0.00000 7.14598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99115 OLD TEMPERATURE - 312.6508 NEW TEMPERATURE - 307.1402 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9039425 VELOCITY : -7.84916312E-15 1.21399716E-14 -1.02065879E-02 ANGULAR MOMENTUM : -45.757933 302.14331 3.95981343E-10 KINETIC ENERGY : 0.18319937 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.95826 253.14233 -1256.10059 306.58728 DYNA PROP> 21.03383 -1000.58680 260.26542 2.37146 -11.35856 DYNA INTERN> 76.24656 118.25017 0.00000 41.99518 28.37930 DYNA EXTERN> -176.63892 -1196.72054 0.00000 -147.61234 0.00000 DYNA PRESS> 0.00000 7.57237 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 -1003.84692 251.67334 -1255.52026 304.80815 DYNA PROP> 20.04195 -1000.68407 257.87551 3.16286 666.29993 DYNA INTERN> 83.22894 94.12737 0.00000 39.29388 37.47621 DYNA EXTERN> -187.73406 -1170.04239 0.00000 -151.87021 0.00000 DYNA PRESS> 0.00000 -444.19995 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 -1003.33331 244.18817 -1247.52148 295.74266 DYNA PROP> 20.97101 -1000.76050 250.92822 2.57281 395.94944 DYNA INTERN> 88.20546 96.85115 0.00000 44.89737 27.49618 DYNA EXTERN> -165.49480 -1187.84718 0.00000 -151.62965 0.00000 DYNA PRESS> 0.00000 -263.96629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03887 OLD TEMPERATURE - 295.7427 NEW TEMPERATURE - 319.1786 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9169943 VELOCITY : 1.05825128E-14 -2.45359738E-15 -2.80281593E-03 ANGULAR MOMENTUM : 47.565191 30.774149 1.51243045E-10 KINETIC ENERGY : 1.38150341E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.00303 263.51845 -1247.52148 319.15407 DYNA PROP> 20.97101 -981.75667 270.26672 2.24636 398.81441 DYNA INTERN> 88.20546 96.85115 0.00000 44.89737 27.49618 DYNA EXTERN> -165.49480 -1187.84718 0.00000 -151.62965 0.00000 DYNA PRESS> 0.00000 -265.87627 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 -984.01651 239.65815 -1223.67466 290.25624 DYNA PROP> 20.69173 -981.01405 246.33360 3.00245 444.40770 DYNA INTERN> 88.04397 105.60096 0.00000 45.80772 39.29236 DYNA EXTERN> -168.58095 -1180.96603 0.00000 -152.87267 0.00000 DYNA PRESS> 0.00000 -296.27180 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 -983.80846 263.48744 -1247.29589 319.11651 DYNA PROP> 20.79818 -981.06814 270.41762 2.74032 -25.63566 DYNA INTERN> 79.82723 109.81680 0.00000 43.79101 34.89141 DYNA EXTERN> -185.63614 -1177.51806 0.00000 -152.46814 0.00000 DYNA PRESS> 0.00000 17.09044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.80846 263.48744 -1247.29589 319.11651 DYNA PROP> 20.79818 -983.99060 270.41762 -0.18214 -25.63566 DYNA INTERN> 79.82723 109.81680 0.00000 43.79101 34.89141 DYNA EXTERN> -185.63614 -1177.51806 0.00000 -152.46814 0.00000 DYNA PRESS> 0.00000 17.09044 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 -983.28199 251.28195 -1234.56394 304.33413 DYNA PROP> 21.97008 -981.17397 259.04176 2.10802 535.08282 DYNA INTERN> 84.41994 108.96502 0.00000 41.57471 36.45640 DYNA EXTERN> -172.59524 -1179.42220 0.00000 -153.96258 0.00000 DYNA PRESS> 0.00000 -356.72188 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 -984.08522 261.45326 -1245.53848 316.65287 DYNA PROP> 21.07223 -981.11713 268.55587 2.96809 105.02344 DYNA INTERN> 76.12037 114.93515 0.00000 37.87509 33.22638 DYNA EXTERN> -175.19012 -1179.09434 0.00000 -153.41099 0.00000 DYNA PRESS> 0.00000 -70.01563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98936 OLD TEMPERATURE - 316.6529 NEW TEMPERATURE - 309.9505 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9166055 VELOCITY : -6.43993752E-15 2.04113595E-14 1.46092113E-04 ANGULAR MOMENTUM : -46.398524 -40.592640 -1.75823807E-10 KINETIC ENERGY : 3.75332652E-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> 621800 1243.60000 -989.62651 255.91197 -1245.53848 309.94166 DYNA PROP> 21.07223 -987.25797 263.01306 2.36854 104.33590 DYNA INTERN> 76.12037 114.93515 0.00000 37.87509 33.22638 DYNA EXTERN> -175.19012 -1179.09434 0.00000 -153.41099 0.00000 DYNA PRESS> 0.00000 -69.55727 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 -989.02719 257.98997 -1247.01716 312.45839 DYNA PROP> 21.42470 -986.71999 265.59049 2.30720 -76.74200 DYNA INTERN> 73.48642 118.34446 0.00000 41.21619 35.43363 DYNA EXTERN> -176.32744 -1192.40263 0.00000 -146.76779 0.00000 DYNA PRESS> 0.00000 51.16134 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 -989.59463 248.90410 -1238.49873 301.45425 DYNA PROP> 21.65977 -986.46923 256.05197 3.12540 225.54919 DYNA INTERN> 80.60166 116.60343 0.00000 34.04912 36.58285 DYNA EXTERN> -177.31094 -1186.68780 0.00000 -142.33707 0.00000 DYNA PRESS> 0.00000 -150.36612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.45239 247.89404 -1239.34642 300.23094 AVER PROP> 21.50043 -989.03752 255.13808 2.41487 236.77646 AVER INTERN> 81.56161 111.59738 0.00000 41.03285 35.19298 AVER EXTERN> -176.23796 -1182.22205 0.00000 -150.27123 0.00000 AVER PRESS> 0.00000 -157.85098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1244.00000 7.86533 9.80207 10.35610 11.87154 FLUC PROP> 0.71987 7.91352 9.67652 0.41889 266.06383 FLUC INTERN> 6.39806 6.97543 0.00000 4.37928 4.00393 FLUC EXTERN> 6.88136 8.08234 0.00000 3.36686 0.00000 FLUC PRESS> 0.00000 177.37589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80644015E-02 1.80644015E-02 E AT STEP 0 : -998.07875 -998.07875 CORR. COEFFICIENT : 0.65896623 0.65896623 VELOCITIES HAVE BEEN SCALED - 0.98391 OLD TEMPERATURE - 301.4543 NEW TEMPERATURE - 291.8336 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9212137 VELOCITY : -5.55104331E-15 7.43804955E-15 -7.73379191E-04 ANGULAR MOMENTUM : 12.832989 39.763934 1.77039295E-10 KINETIC ENERGY : 1.05183538E-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> 622000 1244.00000 -997.54306 240.95568 -1238.49873 291.82771 DYNA PROP> 21.65977 -995.16032 248.10175 2.38274 224.56445 DYNA INTERN> 80.60166 116.60343 0.00000 34.04912 36.58285 DYNA EXTERN> -177.31094 -1186.68780 0.00000 -142.33707 0.00000 DYNA PRESS> 0.00000 -149.70963 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 -996.93992 242.23161 -1239.17154 293.37303 DYNA PROP> 22.35037 -994.65488 250.05312 2.28504 293.26372 DYNA INTERN> 79.89242 123.83307 0.00000 34.84927 39.61765 DYNA EXTERN> -184.49088 -1185.65240 0.00000 -147.22068 0.00000 DYNA PRESS> 0.00000 -195.50915 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 -997.87454 245.31298 -1243.18753 297.10495 DYNA PROP> 21.06374 -994.80115 252.19931 3.07339 383.20903 DYNA INTERN> 79.33687 102.03881 0.00000 42.29522 36.08318 DYNA EXTERN> -175.81086 -1176.96297 0.00000 -150.16779 0.00000 DYNA PRESS> 0.00000 -255.47269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87454 245.31298 -1243.18753 297.10495 DYNA PROP> 21.06374 -994.91757 252.19931 2.95697 383.20903 DYNA INTERN> 79.33687 102.03881 0.00000 42.29522 36.08318 DYNA EXTERN> -175.81086 -1176.96297 0.00000 -150.16779 0.00000 DYNA PRESS> 0.00000 -255.47269 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 -997.12795 246.96810 -1244.09605 299.10951 DYNA PROP> 22.39085 -994.82268 254.35730 2.30527 -46.02003 DYNA INTERN> 85.36606 103.90796 0.00000 38.03466 39.71247 DYNA EXTERN> -174.10163 -1188.81668 0.00000 -148.19889 0.00000 DYNA PRESS> 0.00000 30.68002 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 -996.25831 241.73892 -1237.99723 292.77632 DYNA PROP> 22.95823 -994.88016 249.95030 1.37815 324.16549 DYNA INTERN> 83.58963 116.30846 0.00000 40.68080 35.85036 DYNA EXTERN> -164.42597 -1201.93953 0.00000 -148.06099 0.00000 DYNA PRESS> 0.00000 -216.11032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.25831 241.73892 -1237.99723 292.77632 DYNA PROP> 22.95823 -995.54387 249.95030 0.71444 324.16549 DYNA INTERN> 83.58963 116.30846 0.00000 40.68080 35.85036 DYNA EXTERN> -164.42597 -1201.93953 0.00000 -148.06099 0.00000 DYNA PRESS> 0.00000 -216.11032 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 -997.00163 256.59871 -1253.60034 310.77340 DYNA PROP> 21.08571 -994.63297 263.76482 2.36866 -142.73626 DYNA INTERN> 74.07426 101.39945 0.00000 47.81885 33.39130 DYNA EXTERN> -168.54382 -1190.89850 0.00000 -150.84188 0.00000 DYNA PRESS> 0.00000 95.15750 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 -996.79117 248.31824 -1245.10941 300.74470 DYNA PROP> 21.79033 -994.70901 255.63250 2.08216 55.10714 DYNA INTERN> 80.67667 112.64158 0.00000 37.91113 32.63619 DYNA EXTERN> -179.24690 -1180.04325 0.00000 -149.68483 0.00000 DYNA PRESS> 0.00000 -36.73809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.79117 248.31824 -1245.10941 300.74470 DYNA PROP> 21.79033 -995.33256 255.63250 1.45861 55.10714 DYNA INTERN> 80.67667 112.64158 0.00000 37.91113 32.63619 DYNA EXTERN> -179.24690 -1180.04325 0.00000 -149.68483 0.00000 DYNA PRESS> 0.00000 -36.73809 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 -997.65024 251.74753 -1249.39777 304.89800 DYNA PROP> 20.94073 -994.61128 258.74569 3.03897 617.86136 DYNA INTERN> 72.73604 107.33583 0.00000 47.93471 34.17299 DYNA EXTERN> -176.34183 -1183.85316 0.00000 -151.38237 0.00000 DYNA PRESS> 0.00000 -411.90757 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 -997.60281 259.60610 -1257.20891 314.41572 DYNA PROP> 21.24679 -994.83533 266.71430 2.76747 -428.94543 DYNA INTERN> 75.86936 104.99768 0.00000 36.91536 30.53550 DYNA EXTERN> -179.13188 -1173.33182 0.00000 -153.06311 0.00000 DYNA PRESS> 0.00000 285.96362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60281 259.60610 -1257.20891 314.41572 DYNA PROP> 21.24679 -1000.18068 266.71430 -2.57787 -428.94543 DYNA INTERN> 75.86936 104.99768 0.00000 36.91536 30.53550 DYNA EXTERN> -179.13188 -1173.33182 0.00000 -153.06311 0.00000 DYNA PRESS> 0.00000 285.96362 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 -997.06101 245.33543 -1242.39644 297.13213 DYNA PROP> 22.06680 -994.83631 252.93409 2.22471 439.21912 DYNA INTERN> 85.07977 113.26077 0.00000 29.40670 38.87829 DYNA EXTERN> -174.79012 -1181.97927 0.00000 -152.25258 0.00000 DYNA PRESS> 0.00000 -292.81274 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 -997.62069 258.66066 -1256.28135 313.27068 DYNA PROP> 20.61426 -994.64917 265.34977 2.97152 702.74983 DYNA INTERN> 78.92136 113.39701 0.00000 34.20035 25.85418 DYNA EXTERN> -191.62415 -1168.03094 0.00000 -148.99916 0.00000 DYNA PRESS> 0.00000 -468.49989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.18939 245.49365 -1242.68304 297.32377 AVER PROP> 21.72248 -994.74275 252.83342 2.44664 264.17954 AVER INTERN> 82.63219 110.13313 0.00000 38.53078 36.27636 AVER EXTERN> -177.23031 -1183.39884 0.00000 -149.62635 0.00000 AVER PRESS> 0.00000 -176.11969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1246.00000 0.44491 8.52388 8.81758 10.32350 FLUC PROP> 0.71221 0.08350 8.24193 0.47924 259.18480 FLUC INTERN> 5.94728 7.24301 0.00000 3.95294 4.33474 FLUC EXTERN> 7.47411 7.03837 0.00000 2.23218 0.00000 FLUC PRESS> 0.00000 172.78986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.72617272E-05 -4.72617272E-05 E AT STEP 0 : -994.71910 -994.71910 CORR. COEFFICIENT : -0.16340077 -0.16340077 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.62069 258.66066 -1256.28135 313.27068 DYNA PROP> 20.61426 -994.70018 265.34977 2.92051 702.74983 DYNA INTERN> 78.92136 113.39701 0.00000 34.20035 25.85418 DYNA EXTERN> -191.62415 -1168.03094 0.00000 -148.99916 0.00000 DYNA PRESS> 0.00000 -468.49989 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 -997.06724 245.30363 -1242.37087 297.09363 DYNA PROP> 21.48847 -994.70729 252.40293 2.35995 480.68490 DYNA INTERN> 83.38609 107.53287 0.00000 35.02586 36.16963 DYNA EXTERN> -179.28758 -1177.24215 0.00000 -147.95559 0.00000 DYNA PRESS> 0.00000 -320.45660 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 -996.07604 238.27574 -1234.35177 288.58196 DYNA PROP> 22.83040 -994.76223 246.24692 1.31381 260.06024 DYNA INTERN> 96.76661 111.61599 0.00000 40.44102 36.39238 DYNA EXTERN> -178.36260 -1195.90575 0.00000 -145.29942 0.00000 DYNA PRESS> 0.00000 -173.37349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.07604 238.27574 -1234.35177 288.58196 DYNA PROP> 22.83040 -994.14310 246.24692 1.93294 260.06024 DYNA INTERN> 96.76661 111.61599 0.00000 40.44102 36.39238 DYNA EXTERN> -178.36260 -1195.90575 0.00000 -145.29942 0.00000 DYNA PRESS> 0.00000 -173.37349 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 -996.90635 243.33304 -1240.23939 294.70699 DYNA PROP> 21.49162 -994.66992 250.49291 2.23643 -131.35969 DYNA INTERN> 77.68094 126.37973 0.00000 33.53651 35.60377 DYNA EXTERN> -172.74779 -1192.31226 0.00000 -148.38028 0.00000 DYNA PRESS> 0.00000 87.57313 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 -997.51279 258.97871 -1256.49150 313.65587 DYNA PROP> 20.67118 -994.72648 265.65519 2.78631 93.83081 DYNA INTERN> 79.09795 110.31557 0.00000 36.13329 32.46562 DYNA EXTERN> -171.24924 -1192.07904 0.00000 -151.17564 0.00000 DYNA PRESS> 0.00000 -62.55388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51279 258.97871 -1256.49150 313.65587 DYNA PROP> 20.67118 -997.30270 265.65519 0.21009 93.83081 DYNA INTERN> 79.09795 110.31557 0.00000 36.13329 32.46562 DYNA EXTERN> -171.24924 -1192.07904 0.00000 -151.17564 0.00000 DYNA PRESS> 0.00000 -62.55388 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 -996.73783 228.71719 -1225.45503 277.00536 DYNA PROP> 22.29577 -994.78903 236.49384 1.94881 510.96150 DYNA INTERN> 82.98153 114.70972 0.00000 44.50264 33.40376 DYNA EXTERN> -171.09904 -1176.83188 0.00000 -153.12175 0.00000 DYNA PRESS> 0.00000 -340.64100 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 -996.17662 231.05750 -1227.23411 279.83976 DYNA PROP> 22.18577 -994.87202 239.32320 1.30460 266.46459 DYNA INTERN> 84.47066 104.15354 0.00000 46.54022 35.33265 DYNA EXTERN> -158.26859 -1190.20435 0.00000 -149.25824 0.00000 DYNA PRESS> 0.00000 -177.64306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.17662 231.05750 -1227.23411 279.83976 DYNA PROP> 22.18577 -994.18450 239.32320 1.99212 266.46459 DYNA INTERN> 84.47066 104.15354 0.00000 46.54022 35.33265 DYNA EXTERN> -158.26859 -1190.20435 0.00000 -149.25824 0.00000 DYNA PRESS> 0.00000 -177.64306 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 -997.20518 252.19649 -1249.40168 305.44175 DYNA PROP> 21.33143 -994.69855 259.52775 2.50663 -276.75754 DYNA INTERN> 77.25540 113.45988 0.00000 34.89598 28.53440 DYNA EXTERN> -180.01186 -1173.47478 0.00000 -150.06070 0.00000 DYNA PRESS> 0.00000 184.50502 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 -997.26570 256.34738 -1253.61308 310.46900 DYNA PROP> 21.45951 -994.82190 263.68929 2.44379 750.23991 DYNA INTERN> 81.58496 110.82178 0.00000 35.93862 32.04819 DYNA EXTERN> -183.37003 -1179.45304 0.00000 -151.18357 0.00000 DYNA PRESS> 0.00000 -500.15994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26570 256.34738 -1253.61308 310.46900 DYNA PROP> 21.45951 -996.44260 263.68929 0.82310 750.23991 DYNA INTERN> 81.58496 110.82178 0.00000 35.93862 32.04819 DYNA EXTERN> -183.37003 -1179.45304 0.00000 -151.18357 0.00000 DYNA PRESS> 0.00000 -500.15994 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 -997.17766 243.90115 -1241.07881 295.39505 DYNA PROP> 21.81548 -994.91307 251.53361 2.26458 883.69758 DYNA INTERN> 83.24480 113.14497 0.00000 32.39989 35.83937 DYNA EXTERN> -173.04567 -1177.91965 0.00000 -154.74252 0.00000 DYNA PRESS> 0.00000 -589.13172 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 -997.10449 252.57427 -1249.67876 305.89929 DYNA PROP> 21.61204 -994.86144 260.00089 2.24305 113.58923 DYNA INTERN> 70.72130 123.80396 0.00000 33.21450 40.48000 DYNA EXTERN> -188.31099 -1182.27106 0.00000 -147.31647 0.00000 DYNA PRESS> 0.00000 -75.72615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.15779 245.44264 -1242.60042 297.26198 AVER PROP> 21.48020 -994.74874 252.67035 2.40905 257.63580 AVER INTERN> 81.05365 111.67159 0.00000 39.48884 35.43270 AVER EXTERN> -177.46283 -1182.94264 0.00000 -149.84174 0.00000 AVER PRESS> 0.00000 -171.75720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1248.00000 0.43128 8.92635 9.20016 10.81094 FLUC PROP> 0.71295 0.09076 8.66943 0.45733 275.01429 FLUC INTERN> 6.51006 6.79760 0.00000 4.53152 4.20107 FLUC EXTERN> 5.82610 6.82855 0.00000 2.60230 0.00000 FLUC PRESS> 0.00000 183.34286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.20354277E-04 -2.20354277E-04 E AT STEP 0 : -994.63845 -994.63845 CORR. COEFFICIENT : -0.70085705 -0.70085705 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10449 252.57427 -1249.67876 305.89929 DYNA PROP> 21.61204 -993.24490 260.00089 3.85959 113.58923 DYNA INTERN> 70.72130 123.80396 0.00000 33.21450 40.48000 DYNA EXTERN> -188.31099 -1182.27106 0.00000 -147.31647 0.00000 DYNA PRESS> 0.00000 -75.72615 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 -997.40511 246.43781 -1243.84292 298.46726 DYNA PROP> 20.99000 -994.75563 253.70457 2.64948 83.73297 DYNA INTERN> 80.62487 113.27044 0.00000 34.92449 33.66252 DYNA EXTERN> -179.10031 -1183.94940 0.00000 -143.27553 0.00000 DYNA PRESS> 0.00000 -55.82198 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 -996.66913 228.97305 -1225.64218 277.31523 DYNA PROP> 21.57460 -994.71219 236.67645 1.95694 185.74058 DYNA INTERN> 80.99768 118.88278 0.00000 40.54754 38.11481 DYNA EXTERN> -170.35079 -1188.90904 0.00000 -144.92516 0.00000 DYNA PRESS> 0.00000 -123.82705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.66913 228.97305 -1225.64218 277.31523 DYNA PROP> 21.57460 -994.06239 236.67645 2.60674 185.74058 DYNA INTERN> 80.99768 118.88278 0.00000 40.54754 38.11481 DYNA EXTERN> -170.35079 -1188.90904 0.00000 -144.92516 0.00000 DYNA PRESS> 0.00000 -123.82705 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 -997.39349 242.65683 -1240.05032 293.88802 DYNA PROP> 21.09841 -994.69354 249.62701 2.69995 14.23033 DYNA INTERN> 84.48275 108.72386 0.00000 45.50523 32.30391 DYNA EXTERN> -174.15102 -1188.55047 0.00000 -148.36457 0.00000 DYNA PRESS> 0.00000 -9.48689 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 -996.61610 242.66578 -1239.28187 293.89885 DYNA PROP> 22.46347 -994.77554 250.46775 1.84055 -112.43983 DYNA INTERN> 79.14853 107.39389 0.00000 42.92617 40.84014 DYNA EXTERN> -177.82117 -1184.13590 0.00000 -147.63353 0.00000 DYNA PRESS> 0.00000 74.95989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61610 242.66578 -1239.28187 293.89885 DYNA PROP> 22.46347 -995.35563 250.46775 1.26047 -112.43983 DYNA INTERN> 79.14853 107.39389 0.00000 42.92617 40.84014 DYNA EXTERN> -177.82117 -1184.13590 0.00000 -147.63353 0.00000 DYNA PRESS> 0.00000 74.95989 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 -996.87287 240.29919 -1237.17206 291.03262 DYNA PROP> 22.15780 -994.70888 248.11272 2.16398 626.57203 DYNA INTERN> 88.20302 109.13472 0.00000 47.43305 31.27741 DYNA EXTERN> -190.84561 -1171.96282 0.00000 -150.41183 0.00000 DYNA PRESS> 0.00000 -417.71469 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 -997.57401 240.86837 -1238.44238 291.72197 DYNA PROP> 21.55467 -994.76206 247.86594 2.81196 819.65591 DYNA INTERN> 88.80321 120.04529 0.00000 44.33553 30.81130 DYNA EXTERN> -195.81976 -1177.60130 0.00000 -149.01664 0.00000 DYNA PRESS> 0.00000 -546.43727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.57401 240.86837 -1238.44238 291.72197 DYNA PROP> 21.55467 -996.35162 247.86594 1.22239 819.65591 DYNA INTERN> 88.80321 120.04529 0.00000 44.33553 30.81130 DYNA EXTERN> -195.81976 -1177.60130 0.00000 -149.01664 0.00000 DYNA PRESS> 0.00000 -546.43727 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 -997.83981 255.96076 -1253.80057 310.00076 DYNA PROP> 21.06209 -994.66823 262.71851 3.17158 544.25590 DYNA INTERN> 80.05781 112.55876 0.00000 43.11707 29.70210 DYNA EXTERN> -186.92365 -1187.04493 0.00000 -145.26772 0.00000 DYNA PRESS> 0.00000 -362.83727 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 -998.36275 265.15776 -1263.52051 321.13948 DYNA PROP> 19.53961 -994.64344 271.34806 3.71931 -107.51437 DYNA INTERN> 64.88456 117.19171 0.00000 39.44686 28.02994 DYNA EXTERN> -175.62364 -1190.46662 0.00000 -146.98333 0.00000 DYNA PRESS> 0.00000 71.67625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.36275 265.15776 -1263.52051 321.13948 DYNA PROP> 19.53961 -997.26978 271.34806 1.09297 -107.51437 DYNA INTERN> 64.88456 117.19171 0.00000 39.44686 28.02994 DYNA EXTERN> -175.62364 -1190.46662 0.00000 -146.98333 0.00000 DYNA PRESS> 0.00000 71.67625 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 -997.09906 241.84013 -1238.93919 292.89889 DYNA PROP> 21.48062 -994.71260 249.23140 2.38646 240.41884 DYNA INTERN> 81.63977 118.24189 0.00000 35.04606 37.21959 DYNA EXTERN> -163.98662 -1199.80468 0.00000 -147.29520 0.00000 DYNA PRESS> 0.00000 -160.27923 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 -998.09826 263.34103 -1261.43929 318.93920 DYNA PROP> 19.96862 -994.68019 269.74485 3.41807 275.85088 DYNA INTERN> 69.89334 108.84678 0.00000 37.67559 31.05956 DYNA EXTERN> -182.65903 -1178.14594 0.00000 -148.10960 0.00000 DYNA PRESS> 0.00000 -183.90059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.16846 245.09397 -1242.26243 296.83970 AVER PROP> 21.58647 -994.72918 252.41332 2.43927 235.55764 AVER INTERN> 81.64174 113.24449 0.00000 40.14901 34.45898 AVER EXTERN> -178.09240 -1186.99732 0.00000 -146.66693 0.00000 AVER PRESS> 0.00000 -157.03843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1250.00000 0.43444 8.56326 8.86783 10.37119 FLUC PROP> 0.72091 0.06092 8.28162 0.47137 259.78016 FLUC INTERN> 6.45811 6.89148 0.00000 4.14703 4.11559 FLUC EXTERN> 8.14431 7.50910 0.00000 1.91531 0.00000 FLUC PRESS> 0.00000 173.18677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.55249360E-05 4.55249360E-05 E AT STEP 0 : -994.75197 -994.75197 CORR. COEFFICIENT : 0.21573769 0.21573769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.09826 263.34103 -1261.43929 318.93920 DYNA PROP> 19.96862 -998.12310 269.74485 -0.02484 275.85088 DYNA INTERN> 69.89334 108.84678 0.00000 37.67559 31.05956 DYNA EXTERN> -182.65903 -1178.14594 0.00000 -148.10960 0.00000 DYNA PRESS> 0.00000 -183.90059 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 -997.22649 244.58630 -1241.81278 296.22485 DYNA PROP> 21.23560 -994.68635 251.95012 2.54014 32.84561 DYNA INTERN> 73.74920 114.97230 0.00000 43.24485 27.06940 DYNA EXTERN> -167.89544 -1183.40466 0.00000 -149.54843 0.00000 DYNA PRESS> 0.00000 -21.89707 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 -997.30398 249.31547 -1246.61945 301.95248 DYNA PROP> 21.46299 -994.73679 256.58426 2.56718 141.09299 DYNA INTERN> 74.02940 107.39408 0.00000 38.55343 41.84752 DYNA EXTERN> -172.69296 -1186.17249 0.00000 -149.57843 0.00000 DYNA PRESS> 0.00000 -94.06199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.30398 249.31547 -1246.61945 301.95248 DYNA PROP> 21.46299 -993.63281 256.58426 3.67117 141.09299 DYNA INTERN> 74.02940 107.39408 0.00000 38.55343 41.84752 DYNA EXTERN> -172.69296 -1186.17249 0.00000 -149.57843 0.00000 DYNA PRESS> 0.00000 -94.06199 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 -997.50831 257.83789 -1255.34620 312.27419 DYNA PROP> 21.78710 -994.76435 264.91828 2.74396 133.34022 DYNA INTERN> 84.10800 110.06315 0.00000 37.03271 33.58597 DYNA EXTERN> -180.66981 -1187.21429 0.00000 -152.25192 0.00000 DYNA PRESS> 0.00000 -88.89348 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 -997.59072 244.57198 -1242.16270 296.20750 DYNA PROP> 21.41083 -994.76153 251.51861 2.82920 -45.71725 DYNA INTERN> 79.86320 118.67321 0.00000 35.95369 28.74849 DYNA EXTERN> -179.00171 -1176.74996 0.00000 -149.64963 0.00000 DYNA PRESS> 0.00000 30.47817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59072 244.57198 -1242.16270 296.20750 DYNA PROP> 21.41083 -997.59983 251.51861 -0.00911 -45.71725 DYNA INTERN> 79.86320 118.67321 0.00000 35.95369 28.74849 DYNA EXTERN> -179.00171 -1176.74996 0.00000 -149.64963 0.00000 DYNA PRESS> 0.00000 30.47817 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 -996.69023 240.11093 -1236.80116 290.80462 DYNA PROP> 22.03731 -994.72724 247.62015 1.96299 386.99585 DYNA INTERN> 95.35774 109.93558 0.00000 44.38245 33.70849 DYNA EXTERN> -185.80283 -1184.83564 0.00000 -149.54694 0.00000 DYNA PRESS> 0.00000 -257.99723 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 -997.46800 251.84119 -1249.30919 305.01144 DYNA PROP> 20.87779 -994.66242 258.70505 2.80558 369.75391 DYNA INTERN> 78.73886 116.21511 0.00000 35.24323 34.72908 DYNA EXTERN> -182.38996 -1179.68785 0.00000 -152.15766 0.00000 DYNA PRESS> 0.00000 -246.50261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46800 251.84119 -1249.30919 305.01144 DYNA PROP> 20.87779 -995.69857 258.70505 1.76942 369.75391 DYNA INTERN> 78.73886 116.21511 0.00000 35.24323 34.72908 DYNA EXTERN> -182.38996 -1179.68785 0.00000 -152.15766 0.00000 DYNA PRESS> 0.00000 -246.50261 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 -997.48630 272.46787 -1269.95417 329.99295 DYNA PROP> 20.22442 -994.62753 279.10988 2.85877 485.72892 DYNA INTERN> 72.20167 106.79771 0.00000 36.70849 29.32295 DYNA EXTERN> -180.16824 -1186.84384 0.00000 -147.97292 0.00000 DYNA PRESS> 0.00000 -323.81928 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 -997.80797 252.85253 -1250.66050 306.23629 DYNA PROP> 20.07111 -994.67059 259.02224 3.13738 -265.94180 DYNA INTERN> 75.83327 104.78210 0.00000 46.87726 37.49676 DYNA EXTERN> -175.81661 -1191.93447 0.00000 -147.89879 0.00000 DYNA PRESS> 0.00000 177.29453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80797 252.85253 -1250.66050 306.23629 DYNA PROP> 20.07111 -995.75221 259.02224 2.05576 -265.94180 DYNA INTERN> 75.83327 104.78210 0.00000 46.87726 37.49676 DYNA EXTERN> -175.81661 -1191.93447 0.00000 -147.89879 0.00000 DYNA PRESS> 0.00000 177.29453 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 -997.17150 243.90223 -1241.07373 295.39635 DYNA PROP> 21.38127 -994.70895 250.73173 2.46255 542.35083 DYNA INTERN> 79.87613 115.62340 0.00000 41.80363 34.75606 DYNA EXTERN> -182.05142 -1180.29993 0.00000 -150.78159 0.00000 DYNA PRESS> 0.00000 -361.56722 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 -996.79682 243.65431 -1240.45113 295.09609 DYNA PROP> 21.54739 -994.74191 250.77078 2.05491 -217.73748 DYNA INTERN> 86.77654 116.37353 0.00000 38.20431 30.60622 DYNA EXTERN> -174.19268 -1185.59345 0.00000 -152.62561 0.00000 DYNA PRESS> 0.00000 145.15832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.10864 245.31174 -1242.42039 297.10345 AVER PROP> 21.47956 -994.71861 252.48130 2.39003 248.19550 AVER INTERN> 81.88570 113.61203 0.00000 37.74289 34.42173 AVER EXTERN> -176.86982 -1183.29241 0.00000 -149.92051 0.00000 AVER PRESS> 0.00000 -165.46367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1252.00000 0.45563 8.75708 9.05166 10.60593 FLUC PROP> 0.76016 0.06889 8.45808 0.49153 264.20686 FLUC INTERN> 6.72802 7.09870 0.00000 4.21222 4.28747 FLUC EXTERN> 6.54608 6.76179 0.00000 1.45569 0.00000 FLUC PRESS> 0.00000 176.13791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.09731772E-05 8.09731772E-05 E AT STEP 0 : -994.75914 -994.75914 CORR. COEFFICIENT : 0.33930295 0.33930295 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.79682 243.65431 -1240.45113 295.09609 DYNA PROP> 21.54739 -994.03009 250.77078 2.76673 -217.73748 DYNA INTERN> 86.77654 116.37353 0.00000 38.20431 30.60622 DYNA EXTERN> -174.19268 -1185.59345 0.00000 -152.62561 0.00000 DYNA PRESS> 0.00000 145.15832 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 -997.13462 255.49847 -1252.63309 309.44086 DYNA PROP> 20.91047 -994.61056 262.22095 2.52406 45.83895 DYNA INTERN> 80.57378 112.31141 0.00000 32.86671 34.15010 DYNA EXTERN> -176.95507 -1185.19410 0.00000 -150.38592 0.00000 DYNA PRESS> 0.00000 -30.55930 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 -996.99803 247.16173 -1244.15976 299.34402 DYNA PROP> 21.09767 -994.71987 254.18882 2.27816 88.64168 DYNA INTERN> 82.75162 114.00278 0.00000 43.32129 29.07075 DYNA EXTERN> -179.21487 -1182.83548 0.00000 -151.25585 0.00000 DYNA PRESS> 0.00000 -59.09445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99803 247.16173 -1244.15976 299.34402 DYNA PROP> 21.09767 -997.05650 254.18882 -0.05848 88.64168 DYNA INTERN> 82.75162 114.00278 0.00000 43.32129 29.07075 DYNA EXTERN> -179.21487 -1182.83548 0.00000 -151.25585 0.00000 DYNA PRESS> 0.00000 -59.09445 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 -997.30901 238.29646 -1235.60547 288.60706 DYNA PROP> 21.33248 -994.62919 245.12770 2.67983 562.74927 DYNA INTERN> 79.41185 113.47327 0.00000 42.11578 28.99999 DYNA EXTERN> -175.69426 -1173.80023 0.00000 -150.11188 0.00000 DYNA PRESS> 0.00000 -375.16618 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 -997.30791 255.39249 -1252.70040 309.31251 DYNA PROP> 20.60158 -994.73586 262.02622 2.57205 424.07327 DYNA INTERN> 78.72250 114.66601 0.00000 32.83769 34.87619 DYNA EXTERN> -183.18157 -1173.71254 0.00000 -156.90867 0.00000 DYNA PRESS> 0.00000 -282.71551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.30791 255.39249 -1252.70040 309.31251 DYNA PROP> 20.60158 -994.83606 262.02622 2.47185 424.07327 DYNA INTERN> 78.72250 114.66601 0.00000 32.83769 34.87619 DYNA EXTERN> -183.18157 -1173.71254 0.00000 -156.90867 0.00000 DYNA PRESS> 0.00000 -282.71551 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 -996.89431 244.28655 -1241.18086 295.86181 DYNA PROP> 20.95497 -994.74386 251.33214 2.15045 -207.73433 DYNA INTERN> 78.11076 113.64019 0.00000 36.42380 36.48652 DYNA EXTERN> -169.26007 -1179.41401 0.00000 -157.16805 0.00000 DYNA PRESS> 0.00000 138.48956 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 -997.09291 248.21013 -1245.30304 300.61376 DYNA PROP> 20.48161 -994.73308 254.95893 2.35984 27.85950 DYNA INTERN> 65.43922 121.08406 0.00000 43.61693 33.74097 DYNA EXTERN> -187.89513 -1169.23013 0.00000 -152.05896 0.00000 DYNA PRESS> 0.00000 -18.57300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.09291 248.21013 -1245.30304 300.61376 DYNA PROP> 20.48161 -994.93417 254.95893 2.15874 27.85950 DYNA INTERN> 65.43922 121.08406 0.00000 43.61693 33.74097 DYNA EXTERN> -187.89513 -1169.23013 0.00000 -152.05896 0.00000 DYNA PRESS> 0.00000 -18.57300 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 -997.02630 251.81576 -1248.84207 304.98064 DYNA PROP> 21.02749 -994.67242 258.64772 2.35389 333.85753 DYNA INTERN> 79.04381 112.55557 0.00000 35.62186 33.96238 DYNA EXTERN> -166.98772 -1196.69088 0.00000 -146.34709 0.00000 DYNA PRESS> 0.00000 -222.57168 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 -996.73400 236.93930 -1233.67330 286.96336 DYNA PROP> 21.28248 -994.67609 243.97542 2.05791 607.06187 DYNA INTERN> 85.47766 102.90398 0.00000 40.14950 40.43799 DYNA EXTERN> -174.10670 -1182.51616 0.00000 -146.01957 0.00000 DYNA PRESS> 0.00000 -404.70792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.73400 236.93930 -1233.67330 286.96336 DYNA PROP> 21.28248 -996.37247 243.97542 0.36153 607.06187 DYNA INTERN> 85.47766 102.90398 0.00000 40.14950 40.43799 DYNA EXTERN> -174.10670 -1182.51616 0.00000 -146.01957 0.00000 DYNA PRESS> 0.00000 -404.70792 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 -997.20403 249.87096 -1247.07499 302.62524 DYNA PROP> 20.20308 -994.65108 256.34640 2.55295 392.87456 DYNA INTERN> 70.84634 113.32569 0.00000 46.56946 35.22258 DYNA EXTERN> -178.91827 -1184.50538 0.00000 -149.61541 0.00000 DYNA PRESS> 0.00000 -261.91637 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 -996.86456 246.96997 -1243.83453 299.11178 DYNA PROP> 20.52888 -994.63684 253.69349 2.22772 298.23348 DYNA INTERN> 74.75233 119.40218 0.00000 39.64469 32.22619 DYNA EXTERN> -194.60474 -1167.81163 0.00000 -147.44355 0.00000 DYNA PRESS> 0.00000 -198.82232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.99497 246.97154 -1243.96651 299.11367 AVER PROP> 21.18416 -994.68890 253.89046 2.30607 265.09692 AVER INTERN> 80.13118 111.68678 0.00000 39.66369 34.36468 AVER EXTERN> -175.71796 -1183.25039 0.00000 -150.84450 0.00000 AVER PRESS> 0.00000 -176.73128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1254.00000 0.38865 8.97134 9.21570 10.86543 FLUC PROP> 0.68134 0.06207 8.74221 0.42075 270.89336 FLUC INTERN> 6.20463 7.31256 0.00000 5.09082 3.82552 FLUC EXTERN> 6.75119 8.50464 0.00000 3.73052 0.00000 FLUC PRESS> 0.00000 180.59557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.47583821E-05 -1.47583821E-05 E AT STEP 0 : -994.68151 -994.68151 CORR. COEFFICIENT : -6.86364731E-02 -6.86364731E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86456 246.96997 -1243.83453 299.11178 DYNA PROP> 20.52888 -995.39168 253.69349 1.47287 298.23348 DYNA INTERN> 74.75233 119.40218 0.00000 39.64469 32.22619 DYNA EXTERN> -194.60474 -1167.81163 0.00000 -147.44355 0.00000 DYNA PRESS> 0.00000 -198.82232 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 -996.22893 229.42758 -1225.65651 277.86573 DYNA PROP> 21.87581 -994.65976 236.81018 1.56917 -19.29859 DYNA INTERN> 77.57598 131.12583 0.00000 38.98837 46.26499 DYNA EXTERN> -187.83333 -1184.97117 0.00000 -146.80718 0.00000 DYNA PRESS> 0.00000 12.86573 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 -997.12405 251.72101 -1248.84506 304.86588 DYNA PROP> 20.36523 -994.50009 258.08197 2.62397 -435.47357 DYNA INTERN> 73.77580 107.89034 0.00000 37.40763 39.45670 DYNA EXTERN> -165.27270 -1197.91097 0.00000 -144.19187 0.00000 DYNA PRESS> 0.00000 290.31572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.12405 251.72101 -1248.84506 304.86588 DYNA PROP> 20.36523 -997.53278 258.08197 -0.40873 -435.47357 DYNA INTERN> 73.77580 107.89034 0.00000 37.40763 39.45670 DYNA EXTERN> -165.27270 -1197.91097 0.00000 -144.19187 0.00000 DYNA PRESS> 0.00000 290.31572 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 -996.27899 240.13536 -1236.41435 290.83420 DYNA PROP> 21.29169 -994.58665 247.45192 1.69234 769.56628 DYNA INTERN> 83.32614 128.46399 0.00000 34.07654 39.57052 DYNA EXTERN> -182.34963 -1191.16774 0.00000 -148.33416 0.00000 DYNA PRESS> 0.00000 -513.04419 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 -996.78349 243.13516 -1239.91865 294.46733 DYNA PROP> 20.54550 -994.63250 249.83928 2.15099 504.65842 DYNA INTERN> 73.64901 120.15586 0.00000 42.06355 43.11845 DYNA EXTERN> -188.96285 -1178.07001 0.00000 -151.87265 0.00000 DYNA PRESS> 0.00000 -336.43895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.78349 243.13516 -1239.91865 294.46733 DYNA PROP> 20.54550 -997.17975 249.83928 -0.39626 504.65842 DYNA INTERN> 73.64901 120.15586 0.00000 42.06355 43.11845 DYNA EXTERN> -188.96285 -1178.07001 0.00000 -151.87265 0.00000 DYNA PRESS> 0.00000 -336.43895 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 -996.31747 244.25224 -1240.56971 295.82026 DYNA PROP> 21.25330 -994.53855 251.45032 1.77891 870.45239 DYNA INTERN> 83.76623 117.20908 0.00000 28.30277 35.69541 DYNA EXTERN> -185.97535 -1168.69203 0.00000 -150.87582 0.00000 DYNA PRESS> 0.00000 -580.30159 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 -996.89395 245.27352 -1242.16747 297.05716 DYNA PROP> 20.51172 -994.53976 252.02289 2.35419 131.94539 DYNA INTERN> 79.15542 114.64766 0.00000 37.84780 34.03868 DYNA EXTERN> -166.73112 -1191.15592 0.00000 -149.96998 0.00000 DYNA PRESS> 0.00000 -87.96359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.89395 245.27352 -1242.16747 297.05716 DYNA PROP> 20.51172 -994.83019 252.02289 2.06376 131.94539 DYNA INTERN> 79.15542 114.64766 0.00000 37.84780 34.03868 DYNA EXTERN> -166.73112 -1191.15592 0.00000 -149.96998 0.00000 DYNA PRESS> 0.00000 -87.96359 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 -996.98656 252.05928 -1249.04584 305.27557 DYNA PROP> 20.89585 -994.51117 258.64267 2.47539 357.33803 DYNA INTERN> 84.45605 102.66752 0.00000 30.97216 45.99831 DYNA EXTERN> -183.21515 -1181.27888 0.00000 -148.64584 0.00000 DYNA PRESS> 0.00000 -238.22535 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 -997.61214 264.86252 -1262.47466 320.78191 DYNA PROP> 19.49002 -994.40975 270.88519 3.20239 -203.18819 DYNA INTERN> 71.97427 107.38950 0.00000 31.71825 30.21343 DYNA EXTERN> -163.63676 -1192.71416 0.00000 -147.41919 0.00000 DYNA PRESS> 0.00000 135.45880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61214 264.86252 -1262.47466 320.78191 DYNA PROP> 19.49002 -992.09772 270.88519 5.51441 -203.18819 DYNA INTERN> 71.97427 107.38950 0.00000 31.71825 30.21343 DYNA EXTERN> -163.63676 -1192.71416 0.00000 -147.41919 0.00000 DYNA PRESS> 0.00000 135.45880 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 -997.15833 260.72677 -1257.88511 315.77300 DYNA PROP> 20.06335 -994.42470 267.15268 2.73364 125.00331 DYNA INTERN> 66.26606 107.38468 0.00000 35.80859 36.06431 DYNA EXTERN> -179.19498 -1179.17153 0.00000 -145.04223 0.00000 DYNA PRESS> 0.00000 -83.33554 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 -996.63689 241.33978 -1237.97667 292.29290 DYNA PROP> 20.79915 -994.58006 248.08941 2.05683 313.50998 DYNA INTERN> 77.07098 105.46357 0.00000 36.02702 35.16005 DYNA EXTERN> -171.64893 -1170.19169 0.00000 -149.85768 0.00000 DYNA PRESS> 0.00000 -209.00665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.78713 245.92992 -1242.71704 297.85214 AVER PROP> 20.77877 -994.53735 252.68083 2.24977 243.16419 AVER INTERN> 77.48099 112.65499 0.00000 38.12514 37.66424 AVER EXTERN> -175.66563 -1184.83606 0.00000 -148.14070 0.00000 AVER PRESS> 0.00000 -162.10946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1256.00000 0.42007 8.90884 9.19599 10.78973 FLUC PROP> 0.69949 0.06156 8.62596 0.45571 248.28804 FLUC INTERN> 6.03414 7.04047 0.00000 4.12258 4.25473 FLUC EXTERN> 7.53194 7.07346 0.00000 2.01574 0.00000 FLUC PRESS> 0.00000 165.52536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.07033173E-05 9.07033173E-05 E AT STEP 0 : -994.58275 -994.58275 CORR. COEFFICIENT : 0.42534449 0.42534449 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63689 241.33978 -1237.97667 292.29290 DYNA PROP> 20.79915 -996.49505 248.08941 0.14184 313.50998 DYNA INTERN> 77.07098 105.46357 0.00000 36.02702 35.16005 DYNA EXTERN> -171.64893 -1170.19169 0.00000 -149.85768 0.00000 DYNA PRESS> 0.00000 -209.00665 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 -996.45803 243.84634 -1240.30437 295.32866 DYNA PROP> 21.06036 -994.66014 250.72377 1.79789 309.95688 DYNA INTERN> 86.51199 103.26159 0.00000 38.56483 40.72306 DYNA EXTERN> -169.09105 -1193.31481 0.00000 -146.95997 0.00000 DYNA PRESS> 0.00000 -206.63792 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 -997.40440 253.62274 -1251.02714 307.16911 DYNA PROP> 19.22308 -994.59016 259.50923 2.81424 -151.79240 DYNA INTERN> 66.92232 112.12995 0.00000 32.14741 34.80055 DYNA EXTERN> -167.31047 -1184.12931 0.00000 -145.58759 0.00000 DYNA PRESS> 0.00000 101.19493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40440 253.62274 -1251.02714 307.16911 DYNA PROP> 19.22308 -994.73836 259.50923 2.66605 -151.79240 DYNA INTERN> 66.92232 112.12995 0.00000 32.14741 34.80055 DYNA EXTERN> -167.31047 -1184.12931 0.00000 -145.58759 0.00000 DYNA PRESS> 0.00000 101.19493 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 -997.43442 252.26476 -1249.69918 305.52444 DYNA PROP> 19.56389 -994.60434 258.27006 2.83008 303.76462 DYNA INTERN> 71.22460 110.07373 0.00000 35.77908 34.96201 DYNA EXTERN> -152.48139 -1201.58992 0.00000 -147.66730 0.00000 DYNA PRESS> 0.00000 -202.50975 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 -996.91555 244.91467 -1241.83022 296.62255 DYNA PROP> 20.41494 -994.69213 251.49018 2.22342 321.21309 DYNA INTERN> 79.25833 108.94894 0.00000 39.11395 37.24353 DYNA EXTERN> -170.19585 -1188.37898 0.00000 -147.82015 0.00000 DYNA PRESS> 0.00000 -214.14206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.91555 244.91467 -1241.83022 296.62255 DYNA PROP> 20.41494 -995.27960 251.49018 1.63596 321.21309 DYNA INTERN> 79.25833 108.94894 0.00000 39.11395 37.24353 DYNA EXTERN> -170.19585 -1188.37898 0.00000 -147.82015 0.00000 DYNA PRESS> 0.00000 -214.14206 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 -996.72926 246.15928 -1242.88854 298.12993 DYNA PROP> 20.93665 -994.49982 252.95652 2.22944 -22.75729 DYNA INTERN> 76.56890 113.41874 0.00000 35.25234 35.15789 DYNA EXTERN> -177.12592 -1185.10097 0.00000 -141.05953 0.00000 DYNA PRESS> 0.00000 15.17153 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 -997.10784 260.08822 -1257.19607 314.99963 DYNA PROP> 20.11565 -994.55525 266.38871 2.55259 -14.49821 DYNA INTERN> 74.10862 106.21395 0.00000 34.46638 30.31559 DYNA EXTERN> -163.38235 -1193.07055 0.00000 -145.84771 0.00000 DYNA PRESS> 0.00000 9.66547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10784 260.08822 -1257.19607 314.99963 DYNA PROP> 20.11565 -995.70399 266.38871 1.40385 -14.49821 DYNA INTERN> 74.10862 106.21395 0.00000 34.46638 30.31559 DYNA EXTERN> -163.38235 -1193.07055 0.00000 -145.84771 0.00000 DYNA PRESS> 0.00000 9.66547 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 -996.55081 240.48655 -1237.03735 291.25953 DYNA PROP> 20.54217 -994.58577 247.22324 1.96503 381.96777 DYNA INTERN> 80.52672 110.69759 0.00000 43.00515 33.86084 DYNA EXTERN> -177.43776 -1177.75946 0.00000 -149.93043 0.00000 DYNA PRESS> 0.00000 -254.64518 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 -996.59129 247.22052 -1243.81181 299.41523 DYNA PROP> 21.09541 -994.65383 254.20488 1.93746 355.45816 DYNA INTERN> 82.57697 103.96999 0.00000 39.28654 38.74261 DYNA EXTERN> -173.77815 -1183.69445 0.00000 -150.91531 0.00000 DYNA PRESS> 0.00000 -236.97211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.59129 247.22052 -1243.81181 299.41523 DYNA PROP> 21.09541 -995.68087 254.20488 0.91041 355.45816 DYNA INTERN> 82.57697 103.96999 0.00000 39.28654 38.74261 DYNA EXTERN> -173.77815 -1183.69445 0.00000 -150.91531 0.00000 DYNA PRESS> 0.00000 -236.97211 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 -996.61376 241.67381 -1238.28757 292.69745 DYNA PROP> 20.89671 -994.69312 248.60713 1.92064 182.89332 DYNA INTERN> 80.57080 102.28026 0.00000 40.53993 35.40838 DYNA EXTERN> -163.66386 -1179.90500 0.00000 -153.51810 0.00000 DYNA PRESS> 0.00000 -121.92888 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 -996.86516 238.12402 -1234.98919 288.39822 DYNA PROP> 20.41223 -994.56071 244.66625 2.30446 451.28634 DYNA INTERN> 87.22625 106.46790 0.00000 35.61203 29.20535 DYNA EXTERN> -158.03363 -1184.10983 0.00000 -151.35727 0.00000 DYNA PRESS> 0.00000 -300.85756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.82955 245.35904 -1242.18859 297.16074 AVER PROP> 20.55454 -994.61894 251.98852 2.21060 263.47961 AVER INTERN> 76.48075 110.93454 0.00000 39.02011 36.65287 AVER EXTERN> -171.38196 -1185.67145 0.00000 -148.22345 0.00000 AVER PRESS> 0.00000 -175.65308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1258.00000 0.32656 8.61051 8.81150 10.42842 FLUC PROP> 0.58424 0.06346 8.41971 0.35164 243.64916 FLUC INTERN> 5.88426 6.95685 0.00000 5.07781 4.08507 FLUC EXTERN> 7.49412 6.75158 0.00000 2.99371 0.00000 FLUC PRESS> 0.00000 162.43277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.37146131E-05 5.37146131E-05 E AT STEP 0 : -994.64583 -994.64583 CORR. COEFFICIENT : 0.24434658 0.24434658 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86516 238.12402 -1234.98919 288.39822 DYNA PROP> 20.41223 -994.90037 244.66625 1.96479 451.28634 DYNA INTERN> 87.22625 106.46790 0.00000 35.61203 29.20535 DYNA EXTERN> -158.03363 -1184.10983 0.00000 -151.35727 0.00000 DYNA PRESS> 0.00000 -300.85756 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 -996.95598 243.65371 -1240.60970 295.09537 DYNA PROP> 20.58817 -994.57523 250.29012 2.38075 396.05455 DYNA INTERN> 75.89529 108.21889 0.00000 38.84512 36.51718 DYNA EXTERN> -170.91280 -1176.34554 0.00000 -152.82783 0.00000 DYNA PRESS> 0.00000 -264.03637 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 -997.46188 254.16246 -1251.62434 307.82279 DYNA PROP> 19.81650 -994.51222 260.15497 2.94965 116.17185 DYNA INTERN> 67.85837 106.00728 0.00000 43.90555 37.13071 DYNA EXTERN> -174.68445 -1177.54895 0.00000 -154.29285 0.00000 DYNA PRESS> 0.00000 -77.44790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46188 254.16246 -1251.62434 307.82279 DYNA PROP> 19.81650 -996.56755 260.15497 0.89432 116.17185 DYNA INTERN> 67.85837 106.00728 0.00000 43.90555 37.13071 DYNA EXTERN> -174.68445 -1177.54895 0.00000 -154.29285 0.00000 DYNA PRESS> 0.00000 -77.44790 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 -996.22560 234.69903 -1230.92462 284.25011 DYNA PROP> 21.48101 -994.60708 241.94820 1.61852 672.57909 DYNA INTERN> 79.21778 122.08639 0.00000 36.44618 33.62940 DYNA EXTERN> -175.56651 -1173.83022 0.00000 -152.90764 0.00000 DYNA PRESS> 0.00000 -448.38606 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 -996.44839 235.49509 -1231.94348 285.21425 DYNA PROP> 20.79819 -994.45146 242.25076 1.99693 269.45359 DYNA INTERN> 70.62418 121.97706 0.00000 47.09660 37.51315 DYNA EXTERN> -173.66169 -1187.81869 0.00000 -147.67408 0.00000 DYNA PRESS> 0.00000 -179.63573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.44839 235.49509 -1231.94348 285.21425 DYNA PROP> 20.79819 -993.51107 242.25076 2.93732 269.45359 DYNA INTERN> 70.62418 121.97706 0.00000 47.09660 37.51315 DYNA EXTERN> -173.66169 -1187.81869 0.00000 -147.67408 0.00000 DYNA PRESS> 0.00000 -179.63573 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 -996.71014 243.65286 -1240.36300 295.09433 DYNA PROP> 20.88097 -994.48621 250.46176 2.22393 243.85177 DYNA INTERN> 71.72096 117.50247 0.00000 41.20874 31.66551 DYNA EXTERN> -177.05987 -1180.18936 0.00000 -145.21144 0.00000 DYNA PRESS> 0.00000 -162.56785 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 -996.55149 231.47775 -1228.02924 280.34875 DYNA PROP> 21.41572 -994.44439 238.60808 2.10710 530.50225 DYNA INTERN> 81.24324 113.17380 0.00000 43.26912 34.62291 DYNA EXTERN> -171.86135 -1183.08320 0.00000 -145.39378 0.00000 DYNA PRESS> 0.00000 -353.66817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.55149 231.47775 -1228.02924 280.34875 DYNA PROP> 21.41572 -993.17660 238.60808 3.37489 530.50225 DYNA INTERN> 81.24324 113.17380 0.00000 43.26912 34.62291 DYNA EXTERN> -171.86135 -1183.08320 0.00000 -145.39378 0.00000 DYNA PRESS> 0.00000 -353.66817 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 -996.32545 232.65350 -1228.97895 281.77272 DYNA PROP> 21.81718 -994.49282 239.94442 1.83263 234.91795 DYNA INTERN> 80.13609 126.18278 0.00000 37.34847 32.46173 DYNA EXTERN> -183.08121 -1175.49558 0.00000 -146.53123 0.00000 DYNA PRESS> 0.00000 -156.61196 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 -997.00361 236.26698 -1233.27059 286.14910 DYNA PROP> 20.26034 -994.33587 242.67916 2.66774 219.88650 DYNA INTERN> 71.27911 121.17974 0.00000 36.28684 37.75453 DYNA EXTERN> -168.19722 -1185.80025 0.00000 -145.77334 0.00000 DYNA PRESS> 0.00000 -146.59100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00361 236.26698 -1233.27059 286.14910 DYNA PROP> 20.26034 -993.37664 242.67916 3.62697 219.88650 DYNA INTERN> 71.27911 121.17974 0.00000 36.28684 37.75453 DYNA EXTERN> -168.19722 -1185.80025 0.00000 -145.77334 0.00000 DYNA PRESS> 0.00000 -146.59100 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 -996.54163 251.46207 -1248.00370 304.55228 DYNA PROP> 21.10198 -994.39239 258.28501 2.14924 172.34585 DYNA INTERN> 75.84286 104.40135 0.00000 39.95903 34.28569 DYNA EXTERN> -165.00255 -1191.25698 0.00000 -146.23309 0.00000 DYNA PRESS> 0.00000 -114.89723 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 -997.27350 259.83296 -1257.10646 314.69048 DYNA PROP> 19.66552 -994.35611 266.02814 2.91739 67.12687 DYNA INTERN> 65.53159 105.11935 0.00000 39.90511 37.70438 DYNA EXTERN> -161.93788 -1197.80986 0.00000 -145.61915 0.00000 DYNA PRESS> 0.00000 -44.75125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.73365 242.77375 -1239.50739 294.02962 AVER PROP> 20.83873 -994.48073 249.53177 2.25291 241.54363 AVER INTERN> 75.92565 109.74920 0.00000 41.40782 35.40583 AVER EXTERN> -173.52305 -1180.04577 0.00000 -148.42707 0.00000 AVER PRESS> 0.00000 -161.02909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1260.00000 0.38551 8.68161 8.90217 10.51453 FLUC PROP> 0.65234 0.08435 8.46324 0.41703 235.63078 FLUC INTERN> 5.62494 7.17094 0.00000 3.89127 4.73843 FLUC EXTERN> 6.91754 7.21321 0.00000 3.46090 0.00000 FLUC PRESS> 0.00000 157.08719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31322906E-04 2.31322906E-04 E AT STEP 0 : -994.59651 -994.59651 CORR. COEFFICIENT : 0.79168754 0.79168754 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.27350 259.83296 -1257.10646 314.69048 DYNA PROP> 19.66552 -995.46618 266.02814 1.80732 67.12687 DYNA INTERN> 65.53159 105.11935 0.00000 39.90511 37.70438 DYNA EXTERN> -161.93788 -1197.80986 0.00000 -145.61915 0.00000 DYNA PRESS> 0.00000 -44.75125 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 -996.64508 244.62478 -1241.26986 296.27145 DYNA PROP> 20.94527 -994.47426 251.58717 2.17082 164.42578 DYNA INTERN> 78.44921 111.69904 0.00000 37.44590 38.65754 DYNA EXTERN> -176.85867 -1186.06279 0.00000 -144.60010 0.00000 DYNA PRESS> 0.00000 -109.61718 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 -996.93802 247.78699 -1244.72501 300.10129 DYNA PROP> 20.66559 -994.56794 254.56423 2.37008 593.90219 DYNA INTERN> 75.06805 118.10320 0.00000 43.79524 32.91158 DYNA EXTERN> -186.86942 -1177.36887 0.00000 -150.36479 0.00000 DYNA PRESS> 0.00000 -395.93479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93802 247.78699 -1244.72501 300.10129 DYNA PROP> 20.66559 -996.34622 254.56423 0.59180 593.90219 DYNA INTERN> 75.06805 118.10320 0.00000 43.79524 32.91158 DYNA EXTERN> -186.86942 -1177.36887 0.00000 -150.36479 0.00000 DYNA PRESS> 0.00000 -395.93479 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 -996.47444 239.15560 -1235.63004 289.64759 DYNA PROP> 21.94053 -994.51042 246.39869 1.96402 300.19474 DYNA INTERN> 81.44036 114.12453 0.00000 41.87680 40.18793 DYNA EXTERN> -167.13887 -1200.91220 0.00000 -145.20860 0.00000 DYNA PRESS> 0.00000 -200.12983 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 -996.75600 236.80509 -1233.56109 286.80083 DYNA PROP> 20.37429 -994.48843 243.54153 2.26756 40.83759 DYNA INTERN> 71.92645 117.54554 0.00000 48.34769 33.59874 DYNA EXTERN> -171.22514 -1189.85342 0.00000 -143.90094 0.00000 DYNA PRESS> 0.00000 -27.22506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.75600 236.80509 -1233.56109 286.80083 DYNA PROP> 20.37429 -994.39196 243.54153 2.36404 40.83759 DYNA INTERN> 71.92645 117.54554 0.00000 48.34769 33.59874 DYNA EXTERN> -171.22514 -1189.85342 0.00000 -143.90094 0.00000 DYNA PRESS> 0.00000 -27.22506 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 -996.51474 256.08301 -1252.59775 310.14882 DYNA PROP> 20.70164 -994.62525 263.10619 1.88949 392.45453 DYNA INTERN> 74.65580 116.14614 0.00000 31.88066 30.77311 DYNA EXTERN> -170.59941 -1185.36017 0.00000 -150.09388 0.00000 DYNA PRESS> 0.00000 -261.63636 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 -996.63949 242.88015 -1239.51964 294.15848 DYNA PROP> 21.15753 -994.59217 249.70534 2.04732 140.96542 DYNA INTERN> 78.31009 111.21650 0.00000 51.96886 32.97880 DYNA EXTERN> -164.23636 -1199.90186 0.00000 -149.85566 0.00000 DYNA PRESS> 0.00000 -93.97695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63949 242.88015 -1239.51964 294.15848 DYNA PROP> 21.15753 -993.18052 249.70534 3.45898 140.96542 DYNA INTERN> 78.31009 111.21650 0.00000 51.96886 32.97880 DYNA EXTERN> -164.23636 -1199.90186 0.00000 -149.85566 0.00000 DYNA PRESS> 0.00000 -93.97695 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 -997.13666 244.37046 -1241.50712 295.96345 DYNA PROP> 19.75805 -994.51946 250.74681 2.61719 457.56732 DYNA INTERN> 69.64032 129.07718 0.00000 44.13597 41.77599 DYNA EXTERN> -190.42308 -1187.78101 0.00000 -147.93249 0.00000 DYNA PRESS> 0.00000 -305.04488 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 -997.00990 237.92917 -1234.93907 288.16223 DYNA PROP> 20.00202 -994.57320 244.29790 2.43670 -47.99413 DYNA INTERN> 73.21498 108.88657 0.00000 45.06773 34.83960 DYNA EXTERN> -174.77165 -1175.27082 0.00000 -146.90547 0.00000 DYNA PRESS> 0.00000 31.99609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00990 237.92917 -1234.93907 288.16223 DYNA PROP> 20.00202 -995.25858 244.29790 1.75131 -47.99413 DYNA INTERN> 73.21498 108.88657 0.00000 45.06773 34.83960 DYNA EXTERN> -174.77165 -1175.27082 0.00000 -146.90547 0.00000 DYNA PRESS> 0.00000 31.99609 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 -996.03303 226.25262 -1222.28564 274.02045 DYNA PROP> 21.59437 -994.65390 233.56649 1.37913 195.06042 DYNA INTERN> 86.65036 116.27088 0.00000 39.01814 41.10573 DYNA EXTERN> -168.07113 -1191.26865 0.00000 -145.99097 0.00000 DYNA PRESS> 0.00000 -130.04028 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 -996.82939 248.09420 -1244.92359 300.47336 DYNA PROP> 20.37526 -994.49881 254.84558 2.33058 228.55304 DYNA INTERN> 81.91760 103.36025 0.00000 46.92747 40.09994 DYNA EXTERN> -174.00844 -1199.16082 0.00000 -144.05958 0.00000 DYNA PRESS> 0.00000 -152.36869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.78741 246.03423 -1242.82164 297.97848 AVER PROP> 20.76037 -994.54310 252.76564 2.24431 252.27052 AVER INTERN> 77.43079 110.87047 0.00000 42.47261 35.86546 AVER EXTERN> -175.90320 -1186.40479 0.00000 -147.15299 0.00000 AVER PRESS> 0.00000 -168.18035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1262.00000 0.38128 8.43022 8.67487 10.21006 FLUC PROP> 0.67181 0.06616 8.21006 0.41488 265.14378 FLUC INTERN> 6.32114 7.06128 0.00000 5.46442 3.98056 FLUC EXTERN> 7.56357 8.10701 0.00000 1.93291 0.00000 FLUC PRESS> 0.00000 176.76252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.54506245E-05 -8.54506245E-05 E AT STEP 0 : -994.50033 -994.50033 CORR. COEFFICIENT : -0.37282554 -0.37282554 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.82939 248.09420 -1244.92359 300.47336 DYNA PROP> 20.37526 -992.32673 254.84558 4.50266 228.55304 DYNA INTERN> 81.91760 103.36025 0.00000 46.92747 40.09994 DYNA EXTERN> -174.00844 -1199.16082 0.00000 -144.05958 0.00000 DYNA PRESS> 0.00000 -152.36869 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 -996.24311 241.30931 -1237.55242 292.25600 DYNA PROP> 21.57249 -994.44772 248.49471 1.79539 -26.18784 DYNA INTERN> 80.89276 117.63756 0.00000 37.65884 28.94472 DYNA EXTERN> -177.99337 -1180.04397 0.00000 -144.64896 0.00000 DYNA PRESS> 0.00000 17.45856 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 -996.64825 243.50558 -1240.15383 294.91596 DYNA PROP> 20.98157 -994.47915 250.48535 2.16911 498.56165 DYNA INTERN> 79.54348 112.29619 0.00000 38.46747 33.49821 DYNA EXTERN> -177.85794 -1177.43797 0.00000 -148.66327 0.00000 DYNA PRESS> 0.00000 -332.37443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.64825 243.50558 -1240.15383 294.91596 DYNA PROP> 20.98157 -993.59760 250.48535 3.05066 498.56165 DYNA INTERN> 79.54348 112.29619 0.00000 38.46747 33.49821 DYNA EXTERN> -177.85794 -1177.43797 0.00000 -148.66327 0.00000 DYNA PRESS> 0.00000 -332.37443 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 -996.68501 250.57172 -1247.25673 303.47394 DYNA PROP> 21.46758 -994.40669 257.66081 2.27832 474.12927 DYNA INTERN> 83.43430 110.40289 0.00000 39.85214 29.41399 DYNA EXTERN> -170.91170 -1190.83838 0.00000 -148.60998 0.00000 DYNA PRESS> 0.00000 -316.08618 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 -997.08482 248.07133 -1245.15614 300.44565 DYNA PROP> 21.06850 -994.48252 254.95326 2.60230 682.00320 DYNA INTERN> 75.59782 111.80536 0.00000 45.52658 31.14139 DYNA EXTERN> -177.24510 -1179.23197 0.00000 -152.75023 0.00000 DYNA PRESS> 0.00000 -454.66880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08482 248.07133 -1245.15614 300.44565 DYNA PROP> 21.06850 -993.71338 254.95326 3.37144 682.00320 DYNA INTERN> 75.59782 111.80536 0.00000 45.52658 31.14139 DYNA EXTERN> -177.24510 -1179.23197 0.00000 -152.75023 0.00000 DYNA PRESS> 0.00000 -454.66880 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 -996.12211 240.86735 -1236.98946 291.72073 DYNA PROP> 22.32816 -994.55933 248.75985 1.56278 296.35202 DYNA INTERN> 80.94861 115.54004 0.00000 37.19146 41.31881 DYNA EXTERN> -176.74685 -1182.47635 0.00000 -152.76516 0.00000 DYNA PRESS> 0.00000 -197.56801 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 -996.56913 234.53033 -1231.09946 284.04580 DYNA PROP> 21.74695 -994.34932 241.94870 2.21980 170.58668 DYNA INTERN> 84.44554 117.09661 0.00000 41.44425 43.59946 DYNA EXTERN> -177.13516 -1190.35120 0.00000 -150.19896 0.00000 DYNA PRESS> 0.00000 -113.72445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56913 234.53033 -1231.09946 284.04580 DYNA PROP> 21.74695 -992.39063 241.94870 4.17849 170.58668 DYNA INTERN> 84.44554 117.09661 0.00000 41.44425 43.59946 DYNA EXTERN> -177.13516 -1190.35120 0.00000 -150.19896 0.00000 DYNA PRESS> 0.00000 -113.72445 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 -997.38571 231.71441 -1229.10012 280.63537 DYNA PROP> 21.04305 -994.45122 238.56490 2.93449 174.19081 DYNA INTERN> 77.31661 113.30832 0.00000 49.55209 39.95117 DYNA EXTERN> -174.30142 -1183.22262 0.00000 -151.70427 0.00000 DYNA PRESS> 0.00000 -116.12720 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 -996.46855 244.83305 -1241.30159 296.52369 DYNA PROP> 21.81658 -994.53556 252.30341 1.93298 225.54370 DYNA INTERN> 83.40395 112.13356 0.00000 44.44000 34.80016 DYNA EXTERN> -181.91695 -1183.79443 0.00000 -150.36788 0.00000 DYNA PRESS> 0.00000 -150.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631800 1263.60000 -996.46855 244.83305 -1241.30159 296.52369 DYNA PROP> 21.81658 -993.23917 252.30341 3.22937 225.54370 DYNA INTERN> 83.40395 112.13356 0.00000 44.44000 34.80016 DYNA EXTERN> -181.91695 -1183.79443 0.00000 -150.36788 0.00000 DYNA PRESS> 0.00000 -150.36247 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 -996.22238 229.78202 -1226.00440 278.29499 DYNA PROP> 22.34163 -994.64926 237.53251 1.57313 343.36362 DYNA INTERN> 85.81358 113.68358 0.00000 34.60487 39.59605 DYNA EXTERN> -166.61120 -1183.24466 0.00000 -149.84662 0.00000 DYNA PRESS> 0.00000 -228.90908 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 -997.26809 249.38605 -1246.65414 302.03795 DYNA PROP> 20.30661 -994.41846 255.87538 2.84963 103.51175 DYNA INTERN> 74.90125 113.07226 0.00000 31.33793 42.36967 DYNA EXTERN> -189.95958 -1170.05909 0.00000 -148.31656 0.00000 DYNA PRESS> 0.00000 -69.00783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.82933 245.32431 -1242.15364 297.11867 AVER PROP> 21.32956 -994.48772 252.34878 2.34161 261.40917 AVER INTERN> 80.93510 110.16486 0.00000 42.01751 34.78651 AVER EXTERN> -176.78957 -1183.84613 0.00000 -149.42192 0.00000 AVER PRESS> 0.00000 -174.27278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1264.00000 0.38685 9.41098 9.64420 11.39788 FLUC PROP> 0.67699 0.07540 9.21648 0.41506 225.97519 FLUC INTERN> 6.03709 7.51075 0.00000 4.53105 4.37626 FLUC EXTERN> 6.96106 7.05041 0.00000 2.43487 0.00000 FLUC PRESS> 0.00000 150.65013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.75576762E-05 -9.75576762E-05 E AT STEP 0 : -994.43889 -994.43889 CORR. COEFFICIENT : -0.37348948 -0.37348948 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26809 249.38605 -1246.65414 302.03795 DYNA PROP> 20.30661 -993.20227 255.87538 4.06582 103.51175 DYNA INTERN> 74.90125 113.07226 0.00000 31.33793 42.36967 DYNA EXTERN> -189.95958 -1170.05909 0.00000 -148.31656 0.00000 DYNA PRESS> 0.00000 -69.00783 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 -997.34642 264.06119 -1261.40761 319.81140 DYNA PROP> 21.36390 -994.46477 270.85595 2.88165 683.36653 DYNA INTERN> 89.78826 88.63647 0.00000 33.35615 33.61233 DYNA EXTERN> -172.79723 -1185.41657 0.00000 -148.58703 0.00000 DYNA PRESS> 0.00000 -455.57768 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 -996.51494 252.96317 -1249.47811 306.37029 DYNA PROP> 21.64405 -994.45666 260.54461 2.05828 -54.16518 DYNA INTERN> 74.90472 123.08208 0.00000 31.60744 36.10729 DYNA EXTERN> -176.76547 -1189.19917 0.00000 -149.21501 0.00000 DYNA PRESS> 0.00000 36.11012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.51494 252.96317 -1249.47811 306.37029 DYNA PROP> 21.64405 -993.60514 260.54461 2.90980 -54.16518 DYNA INTERN> 74.90472 123.08208 0.00000 31.60744 36.10729 DYNA EXTERN> -176.76547 -1189.19917 0.00000 -149.21501 0.00000 DYNA PRESS> 0.00000 36.11012 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 -996.90775 247.71042 -1244.61818 300.00856 DYNA PROP> 21.39248 -994.40888 254.87060 2.49887 49.56439 DYNA INTERN> 76.53688 111.76472 0.00000 52.13755 30.54105 DYNA EXTERN> -182.40017 -1182.97345 0.00000 -150.22477 0.00000 DYNA PRESS> 0.00000 -33.04293 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 -997.25185 249.07248 -1246.32433 301.65818 DYNA PROP> 20.84076 -994.31494 256.04869 2.93690 114.11540 DYNA INTERN> 69.88185 123.27994 0.00000 44.99293 32.20113 DYNA EXTERN> -175.88454 -1189.24592 0.00000 -151.54972 0.00000 DYNA PRESS> 0.00000 -76.07693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.25185 249.07248 -1246.32433 301.65818 DYNA PROP> 20.84076 -992.18436 256.04869 5.06749 114.11540 DYNA INTERN> 69.88185 123.27994 0.00000 44.99293 32.20113 DYNA EXTERN> -175.88454 -1189.24592 0.00000 -151.54972 0.00000 DYNA PRESS> 0.00000 -76.07693 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 -996.68336 228.18259 -1224.86595 276.35789 DYNA PROP> 21.30919 -994.26058 235.39279 2.42279 48.00953 DYNA INTERN> 77.92262 131.75380 0.00000 43.70304 35.57760 DYNA EXTERN> -185.16734 -1176.33348 0.00000 -152.32218 0.00000 DYNA PRESS> 0.00000 -32.00635 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 -996.36494 239.73261 -1236.09755 290.34642 DYNA PROP> 22.26207 -994.38600 247.29686 1.97893 453.44502 DYNA INTERN> 88.81645 106.11181 0.00000 44.91061 31.85878 DYNA EXTERN> -177.53203 -1176.83382 0.00000 -153.42935 0.00000 DYNA PRESS> 0.00000 -302.29668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.36494 239.73261 -1236.09755 290.34642 DYNA PROP> 22.26207 -994.15179 247.29686 2.21315 453.44502 DYNA INTERN> 88.81645 106.11181 0.00000 44.91061 31.85878 DYNA EXTERN> -177.53203 -1176.83382 0.00000 -153.42935 0.00000 DYNA PRESS> 0.00000 -302.29668 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 -997.57246 261.16531 -1258.73777 316.30412 DYNA PROP> 19.98260 -994.22279 267.31841 3.34967 40.23268 DYNA INTERN> 68.16330 116.56672 0.00000 43.56949 34.71686 DYNA EXTERN> -192.00821 -1178.52788 0.00000 -151.21805 0.00000 DYNA PRESS> 0.00000 -26.82179 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 -996.47901 241.37997 -1237.85898 292.34158 DYNA PROP> 20.76539 -994.33321 248.50853 2.14581 73.59564 DYNA INTERN> 80.34382 127.61683 0.00000 32.76055 35.27560 DYNA EXTERN> -180.11116 -1186.20814 0.00000 -147.53649 0.00000 DYNA PRESS> 0.00000 -49.06376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632800 1265.60000 -996.47901 241.37997 -1237.85898 292.34158 DYNA PROP> 20.76539 -993.37351 248.50853 3.10550 73.59564 DYNA INTERN> 80.34382 127.61683 0.00000 32.76055 35.27560 DYNA EXTERN> -180.11116 -1186.20814 0.00000 -147.53649 0.00000 DYNA PRESS> 0.00000 -49.06376 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 -996.31148 251.83304 -1248.14452 305.00157 DYNA PROP> 21.66374 -994.46119 259.22896 1.85029 436.54479 DYNA INTERN> 80.37313 117.88521 0.00000 29.58676 31.61296 DYNA EXTERN> -173.43726 -1186.37219 0.00000 -147.79312 0.00000 DYNA PRESS> 0.00000 -291.02986 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 -996.31572 237.90283 -1234.21855 288.13033 DYNA PROP> 21.31299 -994.43205 245.23129 1.88367 278.47440 DYNA INTERN> 77.87047 126.09712 0.00000 41.13903 35.81434 DYNA EXTERN> -175.67471 -1192.49603 0.00000 -146.96876 0.00000 DYNA PRESS> 0.00000 -185.64960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.75710 246.66497 -1243.42207 298.74239 AVER PROP> 21.37673 -994.38549 253.78581 2.37161 255.85690 AVER INTERN> 80.87760 110.77152 0.00000 39.79621 34.83884 AVER EXTERN> -180.92539 -1178.94772 0.00000 -149.83313 0.00000 AVER PRESS> 0.00000 -170.57126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1266.00000 0.41368 8.99286 9.24474 10.89149 FLUC PROP> 0.71719 0.08041 8.71153 0.44466 247.69925 FLUC INTERN> 6.25724 7.97064 0.00000 5.53823 4.00753 FLUC EXTERN> 6.50900 6.70244 0.00000 1.95249 0.00000 FLUC PRESS> 0.00000 165.13283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05370217E-04 1.05370217E-04 E AT STEP 0 : -994.43823 -994.43823 CORR. COEFFICIENT : 0.37827007 0.37827007 VELOCITIES HAVE BEEN SCALED - 0.98949 OLD TEMPERATURE - 288.1303 NEW TEMPERATURE - 282.1072 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6999037 VELOCITY : 3.52976859E-14 -7.12300505E-14 -6.94036382E-03 ANGULAR MOMENTUM : -261.43926 -75.494421 -1.66854001E-10 KINETIC ENERGY : 8.47085570E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.56202 232.65653 -1234.21855 281.77639 DYNA PROP> 21.31299 -999.11563 239.98399 2.44639 277.95393 DYNA INTERN> 77.87047 126.09712 0.00000 41.13903 35.81434 DYNA EXTERN> -175.67471 -1192.49603 0.00000 -146.96876 0.00000 DYNA PRESS> 0.00000 -185.30262 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 -1001.54869 235.27916 -1236.82785 284.95273 DYNA PROP> 21.47847 -999.83045 242.60816 1.71824 86.00972 DYNA INTERN> 82.52807 107.08897 0.00000 41.14495 39.03730 DYNA EXTERN> -170.58064 -1190.07855 0.00000 -145.96795 0.00000 DYNA PRESS> 0.00000 -57.33981 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 -1002.49750 252.57252 -1255.07002 305.89717 DYNA PROP> 19.93569 -999.75263 259.03817 2.74486 603.44047 DYNA INTERN> 72.55621 108.06641 0.00000 41.66823 36.30762 DYNA EXTERN> -174.02854 -1190.15444 0.00000 -149.48551 0.00000 DYNA PRESS> 0.00000 -402.29365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.49750 252.57252 -1255.07002 305.89717 DYNA PROP> 19.93569 -998.89511 259.03817 3.60239 603.44047 DYNA INTERN> 72.55621 108.06641 0.00000 41.66823 36.30762 DYNA EXTERN> -174.02854 -1190.15444 0.00000 -149.48551 0.00000 DYNA PRESS> 0.00000 -402.29365 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 -1001.76157 233.97763 -1235.73920 283.37641 DYNA PROP> 21.54485 -999.86972 241.11319 1.89184 549.97664 DYNA INTERN> 87.82469 105.54265 0.00000 43.13617 33.41494 DYNA EXTERN> -188.50365 -1168.85930 0.00000 -148.29469 0.00000 DYNA PRESS> 0.00000 -366.65109 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 -1002.19954 244.21037 -1246.40991 295.76954 DYNA PROP> 20.96073 -999.78040 250.95204 2.41914 655.26696 DYNA INTERN> 84.04953 107.13597 0.00000 39.77885 39.40584 DYNA EXTERN> -179.69726 -1191.23408 0.00000 -145.84877 0.00000 DYNA PRESS> 0.00000 -436.84464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.19954 244.21037 -1246.40991 295.76954 DYNA PROP> 20.96073 -1001.24586 250.95204 0.95368 655.26696 DYNA INTERN> 84.04953 107.13597 0.00000 39.77885 39.40584 DYNA EXTERN> -179.69726 -1191.23408 0.00000 -145.84877 0.00000 DYNA PRESS> 0.00000 -436.84464 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 -1002.66866 249.82270 -1252.49136 302.56679 DYNA PROP> 20.42888 -999.79595 256.00396 2.87271 44.97725 DYNA INTERN> 74.20167 104.42824 0.00000 35.83767 39.46575 DYNA EXTERN> -176.59374 -1183.26725 0.00000 -146.56369 0.00000 DYNA PRESS> 0.00000 -29.98483 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 -1001.86774 233.82002 -1235.68776 283.18553 DYNA PROP> 21.46590 -999.77183 240.94555 2.09591 -39.12224 DYNA INTERN> 81.58018 116.04842 0.00000 45.97814 35.36221 DYNA EXTERN> -179.79655 -1188.30095 0.00000 -146.55922 0.00000 DYNA PRESS> 0.00000 26.08149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.86774 233.82002 -1235.68776 283.18553 DYNA PROP> 21.46590 -1000.51485 240.94555 1.35289 -39.12224 DYNA INTERN> 81.58018 116.04842 0.00000 45.97814 35.36221 DYNA EXTERN> -179.79655 -1188.30095 0.00000 -146.55922 0.00000 DYNA PRESS> 0.00000 26.08149 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 -1002.01265 257.68743 -1259.70008 312.09197 DYNA PROP> 20.88007 -999.80713 264.61193 2.20552 395.22573 DYNA INTERN> 76.75481 96.95267 0.00000 45.95675 32.00647 DYNA EXTERN> -177.32506 -1184.04188 0.00000 -150.00385 0.00000 DYNA PRESS> 0.00000 -263.48382 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 -1002.61009 239.45973 -1242.06983 290.01593 DYNA PROP> 20.04930 -999.78212 245.65264 2.82798 460.99899 DYNA INTERN> 74.51989 111.46559 0.00000 41.99932 31.76514 DYNA EXTERN> -176.73790 -1174.34407 0.00000 -150.73778 0.00000 DYNA PRESS> 0.00000 -307.33266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.61009 239.45973 -1242.06983 290.01593 DYNA PROP> 20.04930 -1003.61025 245.65264 -1.00016 460.99899 DYNA INTERN> 74.51989 111.46559 0.00000 41.99932 31.76514 DYNA EXTERN> -176.73790 -1174.34407 0.00000 -150.73778 0.00000 DYNA PRESS> 0.00000 -307.33266 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 -1001.98695 244.25184 -1246.23879 295.81978 DYNA PROP> 21.02432 -999.74209 251.11240 2.24486 118.96200 DYNA INTERN> 75.74050 117.18521 0.00000 36.37172 36.47821 DYNA EXTERN> -157.18814 -1204.14582 0.00000 -150.68046 0.00000 DYNA PRESS> 0.00000 -79.30800 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 -1001.49201 245.49299 -1246.98499 297.32296 DYNA PROP> 21.60316 -999.73848 252.82345 1.75353 796.80064 DYNA INTERN> 87.44630 99.88680 0.00000 42.98524 43.28048 DYNA EXTERN> -190.49706 -1178.18529 0.00000 -151.90145 0.00000 DYNA PRESS> 0.00000 -531.20043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.05902 244.09703 -1246.15605 295.63228 AVER PROP> 20.96203 -999.78366 250.92055 2.27536 258.26092 AVER INTERN> 79.76813 109.93826 0.00000 41.79966 35.30305 AVER EXTERN> -178.45629 -1186.27728 0.00000 -148.23159 0.00000 AVER PRESS> 0.00000 -172.17395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1268.00000 0.37001 8.84726 9.08028 10.71515 FLUC PROP> 0.62938 0.05497 8.63325 0.40056 243.77407 FLUC INTERN> 5.98191 6.91249 0.00000 3.70566 4.24190 FLUC EXTERN> 7.34740 7.48640 0.00000 2.11698 0.00000 FLUC PRESS> 0.00000 162.51605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.32823652E-05 4.32823652E-05 E AT STEP 0 : -999.80532 -999.80532 CORR. COEFFICIENT : 0.22727820 0.22727820 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.49201 245.49299 -1246.98499 297.32296 DYNA PROP> 21.60316 -998.69027 252.82345 2.80173 796.80064 DYNA INTERN> 87.44630 99.88680 0.00000 42.98524 43.28048 DYNA EXTERN> -190.49706 -1178.18529 0.00000 -151.90145 0.00000 DYNA PRESS> 0.00000 -531.20043 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 -1002.32642 255.73781 -1258.06423 309.73073 DYNA PROP> 20.21933 -999.76185 262.02525 2.56457 23.46709 DYNA INTERN> 72.98321 110.16203 0.00000 41.05355 31.48252 DYNA EXTERN> -178.52182 -1184.57165 0.00000 -150.65206 0.00000 DYNA PRESS> 0.00000 -15.64473 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 -1002.09254 230.19588 -1232.28842 278.79623 DYNA PROP> 21.33676 -999.90057 237.11771 2.19197 496.10846 DYNA INTERN> 92.05345 109.94911 0.00000 41.10936 37.51997 DYNA EXTERN> -176.09550 -1182.44705 0.00000 -154.37776 0.00000 DYNA PRESS> 0.00000 -330.73898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.09254 230.19588 -1232.28842 278.79623 DYNA PROP> 21.33676 -1000.94032 237.11771 1.15222 496.10846 DYNA INTERN> 92.05345 109.94911 0.00000 41.10936 37.51997 DYNA EXTERN> -176.09550 -1182.44705 0.00000 -154.37776 0.00000 DYNA PRESS> 0.00000 -330.73898 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 -1001.67982 240.58616 -1242.26597 291.38017 DYNA PROP> 21.88582 -999.89620 247.84140 1.78362 102.36761 DYNA INTERN> 84.45495 107.08977 0.00000 45.11704 33.75429 DYNA EXTERN> -174.54069 -1181.17295 0.00000 -156.96838 0.00000 DYNA PRESS> 0.00000 -68.24507 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 -1002.74282 255.71751 -1258.46032 309.70615 DYNA PROP> 19.69105 -999.60897 261.66764 3.13384 196.36927 DYNA INTERN> 67.29466 109.64475 0.00000 41.66957 33.28530 DYNA EXTERN> -185.53979 -1173.33443 0.00000 -151.48038 0.00000 DYNA PRESS> 0.00000 -130.91284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74282 255.71751 -1258.46032 309.70615 DYNA PROP> 19.69105 -1002.06597 261.66764 0.67684 196.36927 DYNA INTERN> 67.29466 109.64475 0.00000 41.66957 33.28530 DYNA EXTERN> -185.53979 -1173.33443 0.00000 -151.48038 0.00000 DYNA PRESS> 0.00000 -130.91284 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 -1002.46158 248.64284 -1251.10442 301.13783 DYNA PROP> 19.64036 -999.67844 254.94185 2.78314 191.53319 DYNA INTERN> 75.95522 107.30335 0.00000 39.40800 35.15518 DYNA EXTERN> -181.85904 -1177.93553 0.00000 -149.13160 0.00000 DYNA PRESS> 0.00000 -127.68879 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 -1002.27420 247.18297 -1249.45717 299.36975 DYNA PROP> 20.82090 -999.63661 253.88910 2.63759 340.69827 DYNA INTERN> 80.32749 97.67739 0.00000 38.25299 35.06922 DYNA EXTERN> -171.69795 -1182.87503 0.00000 -146.21128 0.00000 DYNA PRESS> 0.00000 -227.13218 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> 634600 1269.20000 -1002.27420 247.18297 -1249.45717 299.36975 DYNA PROP> 20.82090 -999.76347 253.88910 2.51073 340.69827 DYNA INTERN> 80.32749 97.67739 0.00000 38.25299 35.06922 DYNA EXTERN> -171.69795 -1182.87503 0.00000 -146.21128 0.00000 DYNA PRESS> 0.00000 -227.13218 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 -1001.71612 244.82013 -1246.53625 296.50805 DYNA PROP> 22.03502 -999.88429 252.14822 1.83184 477.72926 DYNA INTERN> 92.90925 103.38059 0.00000 46.68641 33.86849 DYNA EXTERN> -189.62363 -1183.39647 0.00000 -150.36089 0.00000 DYNA PRESS> 0.00000 -318.48617 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 -1001.93453 241.69485 -1243.62938 292.72294 DYNA PROP> 21.34435 -999.76662 248.53017 2.16792 245.83513 DYNA INTERN> 75.76085 105.85394 0.00000 51.74103 36.29074 DYNA EXTERN> -195.88684 -1166.18661 0.00000 -151.20250 0.00000 DYNA PRESS> 0.00000 -163.89008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.93453 241.69485 -1243.62938 292.72294 DYNA PROP> 21.34435 -997.41451 248.53017 4.52002 245.83513 DYNA INTERN> 75.76085 105.85394 0.00000 51.74103 36.29074 DYNA EXTERN> -195.88684 -1166.18661 0.00000 -151.20250 0.00000 DYNA PRESS> 0.00000 -163.89008 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 -1002.21473 234.25912 -1236.47384 283.71733 DYNA PROP> 20.49164 -999.68569 240.80368 2.52903 97.23229 DYNA INTERN> 72.12401 115.84629 0.00000 41.36244 43.67109 DYNA EXTERN> -182.56817 -1176.28091 0.00000 -150.62860 0.00000 DYNA PRESS> 0.00000 -64.82153 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 -1002.28734 256.47353 -1258.76087 310.62178 DYNA PROP> 19.86561 -999.65953 262.79993 2.62781 168.72813 DYNA INTERN> 68.37440 113.72062 0.00000 37.66446 36.38289 DYNA EXTERN> -177.99068 -1187.46322 0.00000 -149.44934 0.00000 DYNA PRESS> 0.00000 -112.48542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.01836 242.88539 -1244.90375 294.16483 AVER PROP> 20.96069 -999.74732 249.69725 2.27104 231.19582 AVER INTERN> 78.74532 111.75429 0.00000 42.16648 36.71177 AVER EXTERN> -181.37173 -1181.90351 0.00000 -151.00638 0.00000 AVER PRESS> 0.00000 -154.13055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1270.00000 0.40250 8.78456 9.03517 10.63921 FLUC PROP> 0.66403 0.09095 8.55007 0.43315 229.42792 FLUC INTERN> 6.14712 7.25088 0.00000 4.53394 4.27293 FLUC EXTERN> 6.20100 6.62116 0.00000 2.79251 0.00000 FLUC PRESS> 0.00000 152.95194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.26346246E-05 6.26346246E-05 E AT STEP 0 : -999.77867 -999.77867 CORR. COEFFICIENT : 0.19880867 0.19880867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.28734 256.47353 -1258.76087 310.62178 DYNA PROP> 19.86561 -1000.36206 262.79993 1.92528 168.72813 DYNA INTERN> 68.37440 113.72062 0.00000 37.66446 36.38289 DYNA EXTERN> -177.99068 -1187.46322 0.00000 -149.44934 0.00000 DYNA PRESS> 0.00000 -112.48542 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 -1002.30096 255.93835 -1258.23931 309.97361 DYNA PROP> 20.87255 -999.62639 262.44909 2.67457 840.57268 DYNA INTERN> 80.27989 106.77307 0.00000 41.69975 32.08387 DYNA EXTERN> -181.33172 -1188.56454 0.00000 -149.17963 0.00000 DYNA PRESS> 0.00000 -560.38179 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 -1001.79652 242.42245 -1244.21897 293.60416 DYNA PROP> 20.78444 -999.67254 249.42417 2.12398 402.51509 DYNA INTERN> 76.17483 123.96181 0.00000 39.23274 41.44382 DYNA EXTERN> -194.48160 -1181.07850 0.00000 -149.47207 0.00000 DYNA PRESS> 0.00000 -268.34340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.79652 242.42245 -1244.21897 293.60416 DYNA PROP> 20.78444 -1000.14948 249.42417 1.64704 402.51509 DYNA INTERN> 76.17483 123.96181 0.00000 39.23274 41.44382 DYNA EXTERN> -194.48160 -1181.07850 0.00000 -149.47207 0.00000 DYNA PRESS> 0.00000 -268.34340 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 -1002.17837 245.03350 -1247.21187 296.76646 DYNA PROP> 20.76095 -999.62872 251.81648 2.54965 33.26548 DYNA INTERN> 74.66216 112.44790 0.00000 43.45780 34.99331 DYNA EXTERN> -182.73452 -1181.10829 0.00000 -148.93023 0.00000 DYNA PRESS> 0.00000 -22.17699 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 -1001.18721 228.76394 -1229.95114 277.06197 DYNA PROP> 22.92406 -999.71749 236.54607 1.46972 409.53035 DYNA INTERN> 88.16909 110.39081 0.00000 48.46657 42.79760 DYNA EXTERN> -182.69702 -1189.37567 0.00000 -147.70251 0.00000 DYNA PRESS> 0.00000 -273.02024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.18721 228.76394 -1229.95114 277.06197 DYNA PROP> 22.92406 -996.71226 236.54607 4.47495 409.53035 DYNA INTERN> 88.16909 110.39081 0.00000 48.46657 42.79760 DYNA EXTERN> -182.69702 -1189.37567 0.00000 -147.70251 0.00000 DYNA PRESS> 0.00000 -273.02024 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 -1003.07725 267.63925 -1270.71650 324.14488 DYNA PROP> 19.52220 -999.62484 273.69445 3.45240 99.06526 DYNA INTERN> 69.30637 99.04955 0.00000 45.43332 29.78955 DYNA EXTERN> -176.28802 -1191.02734 0.00000 -146.97993 0.00000 DYNA PRESS> 0.00000 -66.04351 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 -1001.73202 236.87262 -1238.60464 286.88261 DYNA PROP> 21.98462 -999.64488 244.23145 2.08715 -204.87454 DYNA INTERN> 84.12982 112.57774 0.00000 37.26123 33.99591 DYNA EXTERN> -184.03984 -1178.04706 0.00000 -144.48245 0.00000 DYNA PRESS> 0.00000 136.58303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03703 OLD TEMPERATURE - 286.8826 NEW TEMPERATURE - 308.5241 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.3160854 VELOCITY : 8.89790677E-15 9.68616906E-15 -3.84075813E-03 ANGULAR MOMENTUM : -291.44934 244.54544 -2.36908619E-10 KINETIC ENERGY : 2.59415980E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.42476 254.17988 -1238.60464 307.84389 DYNA PROP> 21.98462 -981.96649 261.54429 2.45827 -202.52163 DYNA INTERN> 84.12982 112.57774 0.00000 37.26123 33.99591 DYNA EXTERN> -184.03984 -1178.04706 0.00000 -144.48245 0.00000 DYNA PRESS> 0.00000 135.01442 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 -984.61465 240.99644 -1225.61109 291.87707 DYNA PROP> 21.78334 -982.01808 248.12176 2.59657 847.62178 DYNA INTERN> 93.19921 116.20480 0.00000 42.50129 37.30833 DYNA EXTERN> -185.51789 -1181.41262 0.00000 -147.89421 0.00000 DYNA PRESS> 0.00000 -565.08119 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 -984.07545 241.00463 -1225.08009 291.88700 DYNA PROP> 22.68966 -982.15370 248.68957 1.92175 151.38798 DYNA INTERN> 92.78424 106.68015 0.00000 51.24321 38.41701 DYNA EXTERN> -174.44750 -1195.18913 0.00000 -144.56807 0.00000 DYNA PRESS> 0.00000 -100.92532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.07545 241.00463 -1225.08009 291.88700 DYNA PROP> 22.68966 -982.96789 248.68957 1.10757 151.38798 DYNA INTERN> 92.78424 106.68015 0.00000 51.24321 38.41701 DYNA EXTERN> -174.44750 -1195.18913 0.00000 -144.56807 0.00000 DYNA PRESS> 0.00000 -100.92532 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 -984.10975 246.62822 -1230.73797 298.69787 DYNA PROP> 22.44135 -982.14278 254.23462 1.96697 474.07634 DYNA INTERN> 90.49064 110.82243 0.00000 41.36450 41.41233 DYNA EXTERN> -186.56191 -1180.35781 0.00000 -147.90814 0.00000 DYNA PRESS> 0.00000 -316.05089 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 -984.84943 250.03675 -1234.88617 302.82603 DYNA PROP> 21.15717 -982.01418 256.81258 2.83524 204.33646 DYNA INTERN> 79.50222 102.81427 0.00000 47.62854 40.81940 DYNA EXTERN> -172.46095 -1185.84856 0.00000 -147.34109 0.00000 DYNA PRESS> 0.00000 -136.22431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.98123 243.91574 -1238.89697 295.41272 AVER PROP> 21.30938 -992.62394 250.98483 2.35729 251.13068 AVER INTERN> 80.88180 115.07545 0.00000 44.68643 34.77969 AVER EXTERN> -182.06842 -1185.03767 0.00000 -147.21426 0.00000 AVER PRESS> 0.00000 -167.42045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1272.00000 8.57554 9.44924 10.97816 11.44422 FLUC PROP> 0.75537 8.61821 9.23793 0.45125 270.96175 FLUC INTERN> 6.46662 7.80801 0.00000 5.16459 4.14680 FLUC EXTERN> 6.18180 6.98113 0.00000 1.83693 0.00000 FLUC PRESS> 0.00000 180.64117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53145113E-02 2.53145113E-02 E AT STEP 0 : -1005.2939 -1005.2939 CORR. COEFFICIENT : 0.84793311 0.84793311 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.84943 250.03675 -1234.88617 302.82603 DYNA PROP> 21.15717 -979.41422 256.81258 5.43520 204.33646 DYNA INTERN> 79.50222 102.81427 0.00000 47.62854 40.81940 DYNA EXTERN> -172.46095 -1185.84856 0.00000 -147.34109 0.00000 DYNA PRESS> 0.00000 -136.22431 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 -984.31530 243.78534 -1228.10064 295.25479 DYNA PROP> 22.55885 -982.15403 251.49490 2.16127 193.96129 DYNA INTERN> 94.94998 114.87275 0.00000 44.60423 35.16580 DYNA EXTERN> -175.40951 -1190.45649 0.00000 -151.82740 0.00000 DYNA PRESS> 0.00000 -129.30753 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 -984.40167 241.37850 -1225.78016 292.33979 DYNA PROP> 22.23430 -982.13933 248.68887 2.26234 408.64135 DYNA INTERN> 91.45374 106.61536 0.00000 48.24245 29.96394 DYNA EXTERN> -175.12703 -1170.98477 0.00000 -155.94386 0.00000 DYNA PRESS> 0.00000 -272.42757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.40167 241.37850 -1225.78016 292.33979 DYNA PROP> 22.23430 -983.04013 248.68887 1.36154 408.64135 DYNA INTERN> 91.45374 106.61536 0.00000 48.24245 29.96394 DYNA EXTERN> -175.12703 -1170.98477 0.00000 -155.94386 0.00000 DYNA PRESS> 0.00000 -272.42757 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 -984.34170 242.52217 -1226.86387 293.72493 DYNA PROP> 21.91798 -982.00514 249.82589 2.33656 456.67355 DYNA INTERN> 86.37653 103.09307 0.00000 40.88845 37.40541 DYNA EXTERN> -170.10592 -1170.06344 0.00000 -154.45797 0.00000 DYNA PRESS> 0.00000 -304.44904 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 -984.22588 243.87288 -1228.09875 295.36081 DYNA PROP> 21.43258 -982.07138 251.21136 2.15449 191.04833 DYNA INTERN> 87.31434 110.34892 0.00000 40.61501 34.91917 DYNA EXTERN> -179.96963 -1166.76404 0.00000 -154.56253 0.00000 DYNA PRESS> 0.00000 -127.36555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.22588 243.87288 -1228.09875 295.36081 DYNA PROP> 21.43258 -981.24812 251.21136 2.97776 191.04833 DYNA INTERN> 87.31434 110.34892 0.00000 40.61501 34.91917 DYNA EXTERN> -179.96963 -1166.76404 0.00000 -154.56253 0.00000 DYNA PRESS> 0.00000 -127.36555 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 -984.28935 268.22540 -1252.51475 324.85478 DYNA PROP> 21.58902 -982.09878 275.38304 2.19057 748.07649 DYNA INTERN> 82.02780 108.27648 0.00000 32.48882 37.74445 DYNA EXTERN> -186.38378 -1172.47548 0.00000 -154.19304 0.00000 DYNA PRESS> 0.00000 -498.71766 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 -984.36107 250.64587 -1235.00694 303.56376 DYNA PROP> 21.23288 -982.11070 257.57536 2.25036 670.62270 DYNA INTERN> 87.65828 112.68440 0.00000 39.18250 34.73484 DYNA EXTERN> -174.58939 -1185.23186 0.00000 -149.44571 0.00000 DYNA PRESS> 0.00000 -447.08180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.36107 250.64587 -1235.00694 303.56376 DYNA PROP> 21.23288 -981.07404 257.57536 3.28702 670.62270 DYNA INTERN> 87.65828 112.68440 0.00000 39.18250 34.73484 DYNA EXTERN> -174.58939 -1185.23186 0.00000 -149.44571 0.00000 DYNA PRESS> 0.00000 -447.08180 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 -983.89027 227.29077 -1211.18104 275.27778 DYNA PROP> 21.39504 -982.02155 234.49562 1.86872 598.05491 DYNA INTERN> 85.34869 122.34414 0.00000 36.84312 43.92101 DYNA EXTERN> -184.33581 -1167.67865 0.00000 -147.62352 0.00000 DYNA PRESS> 0.00000 -398.70327 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 -983.95250 252.71707 -1236.66957 306.07223 DYNA PROP> 21.10894 -981.97658 259.87486 1.97593 -213.10150 DYNA INTERN> 80.27492 109.41351 0.00000 37.08461 34.81538 DYNA EXTERN> -170.52315 -1179.58927 0.00000 -148.14557 0.00000 DYNA PRESS> 0.00000 142.06767 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> 636800 1273.60000 -983.95250 252.71707 -1236.66957 306.07223 DYNA PROP> 21.10894 -981.38599 259.87486 2.56651 -213.10150 DYNA INTERN> 80.27492 109.41351 0.00000 37.08461 34.81538 DYNA EXTERN> -170.52315 -1179.58927 0.00000 -148.14557 0.00000 DYNA PRESS> 0.00000 142.06767 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 -985.29156 269.84341 -1255.13497 326.81440 DYNA PROP> 19.86962 -981.97856 276.00184 3.31300 544.79367 DYNA INTERN> 81.91458 114.21450 0.00000 36.53078 29.01780 DYNA EXTERN> -190.58683 -1174.83112 0.00000 -151.39468 0.00000 DYNA PRESS> 0.00000 -363.19578 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 -984.39537 251.55030 -1235.94567 304.65913 DYNA PROP> 20.79942 -981.95534 258.42147 2.44003 -57.86404 DYNA INTERN> 72.18125 112.23289 0.00000 44.72754 32.09064 DYNA EXTERN> -174.44334 -1170.73305 0.00000 -152.00160 0.00000 DYNA PRESS> 0.00000 38.57603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.40954 246.97656 -1231.38610 299.11976 AVER PROP> 21.30913 -982.04452 254.07405 2.36502 263.20372 AVER INTERN> 80.59136 114.85358 0.00000 42.51078 35.33257 AVER EXTERN> -176.78408 -1176.18466 0.00000 -151.70566 0.00000 AVER PRESS> 0.00000 -175.46915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1274.00000 0.39336 8.49112 8.72949 10.28382 FLUC PROP> 0.71800 0.06716 8.25781 0.42094 240.05227 FLUC INTERN> 6.56163 6.87397 0.00000 4.84065 4.77251 FLUC EXTERN> 7.21063 7.66856 0.00000 2.87543 0.00000 FLUC PRESS> 0.00000 160.03485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13835394E-04 1.13835394E-04 E AT STEP 0 : -982.10150 -982.10150 CORR. COEFFICIENT : 0.48932765 0.48932765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.39537 251.55030 -1235.94567 304.65913 DYNA PROP> 20.79942 -980.81925 258.42147 3.57612 -57.86404 DYNA INTERN> 72.18125 112.23289 0.00000 44.72754 32.09064 DYNA EXTERN> -174.44334 -1170.73305 0.00000 -152.00160 0.00000 DYNA PRESS> 0.00000 38.57603 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 -984.05257 252.04306 -1236.09564 305.25593 DYNA PROP> 21.30018 -981.85102 259.37510 2.20155 158.15710 DYNA INTERN> 75.38377 109.17991 0.00000 47.59750 36.52546 DYNA EXTERN> -176.07510 -1182.94118 0.00000 -145.76600 0.00000 DYNA PRESS> 0.00000 -105.43806 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 -983.51360 247.23861 -1230.75222 299.43714 DYNA PROP> 22.39857 -981.98473 255.00131 1.52887 378.28733 DYNA INTERN> 85.75477 127.57311 0.00000 38.89448 33.30460 DYNA EXTERN> -188.94111 -1176.43667 0.00000 -150.90139 0.00000 DYNA PRESS> 0.00000 -252.19156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98943 OLD TEMPERATURE - 299.4371 NEW TEMPERATURE - 293.1386 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9158811 VELOCITY : -1.12121883E-15 4.79905018E-15 -9.40533891E-03 ANGULAR MOMENTUM : -252.60629 -52.872013 -3.13903791E-10 KINETIC ENERGY : 0.15556493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.03602 241.71619 -1230.75222 292.74879 DYNA PROP> 22.39857 -986.45067 249.47747 2.58536 377.67191 DYNA INTERN> 85.75477 127.57311 0.00000 38.89448 33.30460 DYNA EXTERN> -188.94111 -1176.43667 0.00000 -150.90139 0.00000 DYNA PRESS> 0.00000 -251.78128 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 -989.27965 232.99443 -1222.27408 282.18564 DYNA PROP> 22.21281 -987.58478 240.71071 1.69487 416.15357 DYNA INTERN> 85.50138 118.61084 0.00000 42.42089 31.22518 DYNA EXTERN> -183.19636 -1164.45040 0.00000 -152.38561 0.00000 DYNA PRESS> 0.00000 -277.43571 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 -989.33671 243.33455 -1232.67126 294.70882 DYNA PROP> 21.69532 -987.55778 251.06697 1.77893 434.59045 DYNA INTERN> 79.85106 117.02104 0.00000 40.10841 40.18979 DYNA EXTERN> -184.60712 -1175.30371 0.00000 -149.93073 0.00000 DYNA PRESS> 0.00000 -289.72697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637400 1274.80000 -989.33671 243.33455 -1232.67126 294.70882 DYNA PROP> 21.69532 -985.41505 251.06697 3.92166 434.59045 DYNA INTERN> 79.85106 117.02104 0.00000 40.10841 40.18979 DYNA EXTERN> -184.60712 -1175.30371 0.00000 -149.93073 0.00000 DYNA PRESS> 0.00000 -289.72697 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 -990.15537 248.84102 -1238.99638 301.37785 DYNA PROP> 20.75544 -987.42224 255.53839 2.73313 -116.71230 DYNA INTERN> 69.31160 119.45249 0.00000 36.65628 46.06820 DYNA EXTERN> -176.60183 -1187.39745 0.00000 -146.48568 0.00000 DYNA PRESS> 0.00000 77.80820 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 -990.33808 256.97505 -1247.31313 311.22919 DYNA PROP> 20.85735 -987.50057 263.66055 2.83750 401.48558 DYNA INTERN> 74.85123 106.35038 0.00000 49.44056 41.10233 DYNA EXTERN> -175.71901 -1197.74553 0.00000 -145.59309 0.00000 DYNA PRESS> 0.00000 -267.65705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.33808 256.97505 -1247.31313 311.22919 DYNA PROP> 20.85735 -989.77882 263.66055 0.55926 401.48558 DYNA INTERN> 74.85123 106.35038 0.00000 49.44056 41.10233 DYNA EXTERN> -175.71901 -1197.74553 0.00000 -145.59309 0.00000 DYNA PRESS> 0.00000 -267.65705 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 -989.85476 255.69248 -1245.54725 309.67584 DYNA PROP> 21.84164 -987.65209 263.03473 2.20267 446.49522 DYNA INTERN> 86.57154 104.22640 0.00000 45.30039 31.44850 DYNA EXTERN> -175.53182 -1189.54312 0.00000 -148.01913 0.00000 DYNA PRESS> 0.00000 -297.66348 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 -990.29972 253.66147 -1243.96119 307.21602 DYNA PROP> 20.79619 -987.55470 260.53680 2.74502 -194.19074 DYNA INTERN> 81.34377 114.24202 0.00000 34.72000 36.11125 DYNA EXTERN> -173.69472 -1187.90353 0.00000 -148.77998 0.00000 DYNA PRESS> 0.00000 129.46050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.29972 253.66147 -1243.96119 307.21602 DYNA PROP> 20.79619 -986.41946 260.53680 3.88026 -194.19074 DYNA INTERN> 81.34377 114.24202 0.00000 34.72000 36.11125 DYNA EXTERN> -173.69472 -1187.90353 0.00000 -148.77998 0.00000 DYNA PRESS> 0.00000 129.46050 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 -989.51507 237.29733 -1226.81240 287.39699 DYNA PROP> 21.86104 -987.72767 244.76907 1.78740 302.80771 DYNA INTERN> 75.01448 116.65416 0.00000 49.32594 44.82696 DYNA EXTERN> -176.78228 -1187.29986 0.00000 -148.55179 0.00000 DYNA PRESS> 0.00000 -201.87180 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 -990.44212 251.37071 -1241.81283 304.44163 DYNA PROP> 20.81501 -987.60008 258.09738 2.84204 428.56214 DYNA INTERN> 81.23454 109.35964 0.00000 47.09684 32.65132 DYNA EXTERN> -176.96025 -1188.06479 0.00000 -147.13013 0.00000 DYNA PRESS> 0.00000 -285.70810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.79646 247.17619 -1235.97265 299.36153 AVER PROP> 21.32003 -986.43201 254.26967 2.36446 249.06258 AVER INTERN> 80.61436 114.51980 0.00000 41.94921 35.24114 AVER EXTERN> -178.09173 -1181.40272 0.00000 -148.80271 0.00000 AVER PRESS> 0.00000 -166.04172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1276.00000 2.30416 8.29368 8.42691 10.04469 FLUC PROP> 0.65142 2.26461 8.06506 0.42398 253.43319 FLUC INTERN> 6.14150 7.20150 0.00000 4.35386 4.14286 FLUC EXTERN> 6.36050 7.97623 0.00000 2.24332 0.00000 FLUC PRESS> 0.00000 168.95546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.55553253E-03 -5.55553253E-03 E AT STEP 0 : -983.65146 -983.65146 CORR. COEFFICIENT : -0.70817629 -0.70817629 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.44212 251.37071 -1241.81283 304.44163 DYNA PROP> 20.81501 -987.67816 258.09738 2.76396 428.56214 DYNA INTERN> 81.23454 109.35964 0.00000 47.09684 32.65132 DYNA EXTERN> -176.96025 -1188.06479 0.00000 -147.13013 0.00000 DYNA PRESS> 0.00000 -285.70810 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 -990.42868 264.89437 -1255.32305 320.82049 DYNA PROP> 20.31960 -987.63249 271.34573 2.79618 325.29112 DYNA INTERN> 72.18023 100.60335 0.00000 50.21358 33.60766 DYNA EXTERN> -179.27090 -1183.18193 0.00000 -149.47504 0.00000 DYNA PRESS> 0.00000 -216.86074 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 -989.38646 241.83870 -1231.22516 292.89716 DYNA PROP> 22.23640 -987.64311 249.41544 1.74334 244.20338 DYNA INTERN> 83.53087 116.98708 0.00000 45.37850 38.80463 DYNA EXTERN> -181.20328 -1185.25726 0.00000 -149.46570 0.00000 DYNA PRESS> 0.00000 -162.80225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99167 OLD TEMPERATURE - 292.8972 NEW TEMPERATURE - 288.0377 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1735793 VELOCITY : 3.29471668E-15 -8.57303109E-15 -4.10833854E-03 ANGULAR MOMENTUM : 248.13849 -25.412092 4.19898678E-10 KINETIC ENERGY : 2.96821432E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.62458 237.60058 -1231.22516 287.76426 DYNA PROP> 22.23640 -991.09369 245.17617 2.53089 243.69822 DYNA INTERN> 83.53087 116.98708 0.00000 45.37850 38.80463 DYNA EXTERN> -181.20328 -1185.25726 0.00000 -149.46570 0.00000 DYNA PRESS> 0.00000 -162.46548 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 -995.06568 255.84843 -1250.91411 309.86471 DYNA PROP> 19.55442 -991.83164 261.89505 3.23403 225.43156 DYNA INTERN> 64.97882 121.06347 0.00000 46.50461 34.64425 DYNA EXTERN> -185.31455 -1184.12618 0.00000 -148.66452 0.00000 DYNA PRESS> 0.00000 -150.28771 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 -994.32971 242.30978 -1236.63949 293.46769 DYNA PROP> 20.80397 -991.87630 249.01924 2.45342 318.04563 DYNA INTERN> 76.57175 119.00830 0.00000 36.68722 36.39491 DYNA EXTERN> -178.33958 -1177.79551 0.00000 -149.16659 0.00000 DYNA PRESS> 0.00000 -212.03042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.32971 242.30978 -1236.63949 293.46769 DYNA PROP> 20.80397 -992.29433 249.01924 2.03539 318.04563 DYNA INTERN> 76.57175 119.00830 0.00000 36.68722 36.39491 DYNA EXTERN> -178.33958 -1177.79551 0.00000 -149.16659 0.00000 DYNA PRESS> 0.00000 -212.03042 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 -994.32381 248.18424 -1242.50805 300.58241 DYNA PROP> 20.39658 -991.73524 254.72019 2.58857 286.54601 DYNA INTERN> 79.10370 108.36244 0.00000 47.16337 36.96924 DYNA EXTERN> -189.57203 -1176.94077 0.00000 -147.59400 0.00000 DYNA PRESS> 0.00000 -191.03067 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 -993.80463 256.03283 -1249.83746 310.08804 DYNA PROP> 21.81565 -991.85737 263.25704 1.94726 -19.09182 DYNA INTERN> 80.62868 105.96034 0.00000 35.21771 36.79391 DYNA EXTERN> -182.24021 -1177.70252 0.00000 -148.49537 0.00000 DYNA PRESS> 0.00000 12.72788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80463 256.03283 -1249.83746 310.08804 DYNA PROP> 21.81565 -992.10451 263.25704 1.70012 -19.09182 DYNA INTERN> 80.62868 105.96034 0.00000 35.21771 36.79391 DYNA EXTERN> -182.24021 -1177.70252 0.00000 -148.49537 0.00000 DYNA PRESS> 0.00000 12.72788 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 -994.11638 245.51300 -1239.62938 297.34720 DYNA PROP> 20.82508 -991.95304 252.41349 2.16334 25.55522 DYNA INTERN> 78.03702 117.27823 0.00000 42.18251 33.16353 DYNA EXTERN> -179.01274 -1182.75990 0.00000 -148.51802 0.00000 DYNA PRESS> 0.00000 -17.03681 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 -994.26946 247.97671 -1242.24617 300.33106 DYNA PROP> 21.07545 -992.02458 254.63073 2.24488 602.04378 DYNA INTERN> 87.84267 110.25915 0.00000 42.58717 38.58642 DYNA EXTERN> -179.92160 -1192.79091 0.00000 -148.80907 0.00000 DYNA PRESS> 0.00000 -401.36252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.26946 247.97671 -1242.24617 300.33106 DYNA PROP> 21.07545 -992.91044 254.63073 1.35902 602.04378 DYNA INTERN> 87.84267 110.25915 0.00000 42.58717 38.58642 DYNA EXTERN> -179.92160 -1192.79091 0.00000 -148.80907 0.00000 DYNA PRESS> 0.00000 -401.36252 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 -994.32079 242.87206 -1237.19285 294.14869 DYNA PROP> 20.89028 -991.93212 249.46729 2.38867 -31.29572 DYNA INTERN> 73.85086 120.31264 0.00000 48.65721 35.14544 DYNA EXTERN> -174.65982 -1190.30996 0.00000 -150.18921 0.00000 DYNA PRESS> 0.00000 20.86381 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 -994.58133 248.90115 -1243.48248 301.45068 DYNA PROP> 20.77290 -991.95628 255.38710 2.62505 720.89246 DYNA INTERN> 77.21985 113.30653 0.00000 42.74490 34.74092 DYNA EXTERN> -177.12288 -1184.30597 0.00000 -150.06583 0.00000 DYNA PRESS> 0.00000 -480.59498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.32560 247.13349 -1240.45909 299.30982 AVER PROP> 21.01515 -991.03907 253.99406 2.28653 259.93146 AVER INTERN> 79.23950 113.09717 0.00000 41.33998 35.41132 AVER EXTERN> -179.28919 -1181.29645 0.00000 -148.96141 0.00000 AVER PRESS> 0.00000 -173.28764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1278.00000 1.72155 8.36854 8.46747 10.13536 FLUC PROP> 0.58723 1.71542 8.19339 0.35014 245.32249 FLUC INTERN> 5.88254 7.58811 0.00000 4.09671 4.11394 FLUC EXTERN> 7.06466 6.60065 0.00000 1.12015 0.00000 FLUC PRESS> 0.00000 163.54833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.18635506E-03 -4.18635506E-03 E AT STEP 0 : -988.94380 -988.94380 CORR. COEFFICIENT : -0.70449028 -0.70449028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58133 248.90115 -1243.48248 301.45068 DYNA PROP> 20.77290 -993.02399 255.38710 1.55733 720.89246 DYNA INTERN> 77.21985 113.30653 0.00000 42.74490 34.74092 DYNA EXTERN> -177.12288 -1184.30597 0.00000 -150.06583 0.00000 DYNA PRESS> 0.00000 -480.59498 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 -994.65288 262.93055 -1257.58343 318.44204 DYNA PROP> 19.74173 -991.78304 269.22760 2.86984 436.90238 DYNA INTERN> 75.59533 106.02747 0.00000 47.74502 33.84811 DYNA EXTERN> -177.47026 -1194.22507 0.00000 -149.10403 0.00000 DYNA PRESS> 0.00000 -291.26825 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 -994.51981 247.17864 -1241.69845 299.36450 DYNA PROP> 20.09471 -991.73135 253.61358 2.78846 -38.22888 DYNA INTERN> 68.53093 113.23057 0.00000 34.01271 46.89210 DYNA EXTERN> -177.45299 -1176.73674 0.00000 -150.17503 0.00000 DYNA PRESS> 0.00000 25.48592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.51981 247.17864 -1241.69845 299.36450 DYNA PROP> 20.09471 -992.77933 253.61358 1.74048 -38.22888 DYNA INTERN> 68.53093 113.23057 0.00000 34.01271 46.89210 DYNA EXTERN> -177.45299 -1176.73674 0.00000 -150.17503 0.00000 DYNA PRESS> 0.00000 25.48592 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 -994.41116 246.91039 -1241.32155 299.03962 DYNA PROP> 19.83651 -991.84770 253.46646 2.56345 691.14585 DYNA INTERN> 70.42135 121.64273 0.00000 51.86594 28.00316 DYNA EXTERN> -188.43793 -1168.41586 0.00000 -156.40094 0.00000 DYNA PRESS> 0.00000 -460.76390 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 -994.07059 251.95611 -1246.02671 305.15062 DYNA PROP> 20.33561 -991.94695 258.43987 2.12365 263.59968 DYNA INTERN> 74.53856 112.37878 0.00000 43.22596 37.27415 DYNA EXTERN> -178.34168 -1179.82609 0.00000 -155.27640 0.00000 DYNA PRESS> 0.00000 -175.73312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.07059 251.95611 -1246.02671 305.15062 DYNA PROP> 20.33561 -992.62951 258.43987 1.44108 263.59968 DYNA INTERN> 74.53856 112.37878 0.00000 43.22596 37.27415 DYNA EXTERN> -178.34168 -1179.82609 0.00000 -155.27640 0.00000 DYNA PRESS> 0.00000 -175.73312 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 -993.88263 238.01300 -1231.89562 288.26375 DYNA PROP> 20.83447 -991.84456 244.69258 2.03807 718.67979 DYNA INTERN> 81.91579 117.58223 0.00000 42.78269 29.68289 DYNA EXTERN> -182.14242 -1167.15943 0.00000 -154.55738 0.00000 DYNA PRESS> 0.00000 -479.11986 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 -994.03703 236.11878 -1230.15581 285.96962 DYNA PROP> 20.41602 -991.82943 242.73932 2.20760 866.81549 DYNA INTERN> 81.11848 119.50492 0.00000 45.14294 40.93771 DYNA EXTERN> -179.92579 -1182.87649 0.00000 -154.05759 0.00000 DYNA PRESS> 0.00000 -577.87699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03703 236.11878 -1230.15581 285.96962 DYNA PROP> 20.41602 -992.88810 242.73932 1.14893 866.81549 DYNA INTERN> 81.11848 119.50492 0.00000 45.14294 40.93771 DYNA EXTERN> -179.92579 -1182.87649 0.00000 -154.05759 0.00000 DYNA PRESS> 0.00000 -577.87699 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 -993.92668 240.66833 -1234.59502 291.47970 DYNA PROP> 21.04034 -991.77355 247.43557 2.15313 287.58418 DYNA INTERN> 84.18481 109.74462 0.00000 37.85315 38.52308 DYNA EXTERN> -177.13345 -1173.30684 0.00000 -154.46040 0.00000 DYNA PRESS> 0.00000 -191.72279 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 -993.98334 240.52859 -1234.51193 291.31045 DYNA PROP> 21.22015 -991.91950 247.43581 2.06384 125.25367 DYNA INTERN> 75.17432 111.61827 0.00000 45.82077 32.68433 DYNA EXTERN> -177.74795 -1167.60427 0.00000 -154.45741 0.00000 DYNA PRESS> 0.00000 -83.50244 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> 639800 1279.60000 -993.98334 240.52859 -1234.51193 291.31045 DYNA PROP> 21.22015 -992.65546 247.43581 1.32788 125.25367 DYNA INTERN> 75.17432 111.61827 0.00000 45.82077 32.68433 DYNA EXTERN> -177.74795 -1167.60427 0.00000 -154.45741 0.00000 DYNA PRESS> 0.00000 -83.50244 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 -994.08136 245.57367 -1239.65503 297.42068 DYNA PROP> 20.94240 -992.05742 252.61679 2.02394 539.84614 DYNA INTERN> 77.68979 108.68354 0.00000 40.93918 34.38119 DYNA EXTERN> -175.70166 -1169.22346 0.00000 -156.42360 0.00000 DYNA PRESS> 0.00000 -359.89743 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 -994.37941 232.91562 -1227.29503 282.09018 DYNA PROP> 20.18943 -991.94673 239.55179 2.43268 -88.31547 DYNA INTERN> 70.58362 118.63722 0.00000 41.47422 36.63656 DYNA EXTERN> -177.21280 -1168.53919 0.00000 -148.87465 0.00000 DYNA PRESS> 0.00000 58.87698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.10417 245.01019 -1239.11436 296.73824 AVER PROP> 20.69957 -991.86944 251.71552 2.23473 255.30317 AVER INTERN> 77.27780 111.27432 0.00000 42.90944 36.23242 AVER EXTERN> -175.04483 -1178.62824 0.00000 -153.13526 0.00000 AVER PRESS> 0.00000 -170.20211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1280.00000 0.37554 8.31048 8.55558 10.06503 FLUC PROP> 0.64028 0.09103 8.07767 0.39790 259.64530 FLUC INTERN> 6.04522 7.04259 0.00000 4.27011 4.55947 FLUC EXTERN> 7.34183 6.88800 0.00000 2.53547 0.00000 FLUC PRESS> 0.00000 173.09687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38505610E-04 -1.38505610E-04 E AT STEP 0 : -991.80012 -991.80012 CORR. COEFFICIENT : -0.43921164 -0.43921164 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.37941 232.91562 -1227.29503 282.09018 DYNA PROP> 20.18943 -993.57436 239.55179 0.80505 -88.31547 DYNA INTERN> 70.58362 118.63722 0.00000 41.47422 36.63656 DYNA EXTERN> -177.21280 -1168.53919 0.00000 -148.87465 0.00000 DYNA PRESS> 0.00000 58.87698 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 -993.68177 228.24378 -1221.92555 276.43200 DYNA PROP> 21.52455 -991.90830 235.58380 1.77348 49.54843 DYNA INTERN> 79.54399 111.68153 0.00000 51.01793 37.45894 DYNA EXTERN> -184.37006 -1171.85167 0.00000 -145.40622 0.00000 DYNA PRESS> 0.00000 -33.03229 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 -994.28129 248.72116 -1243.00245 301.23269 DYNA PROP> 21.20023 -991.80117 255.26278 2.48011 769.72740 DYNA INTERN> 93.16695 96.77692 0.00000 43.30349 34.58469 DYNA EXTERN> -178.11841 -1187.59100 0.00000 -145.12509 0.00000 DYNA PRESS> 0.00000 -513.15160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28129 248.72116 -1243.00245 301.23269 DYNA PROP> 21.20023 -992.67973 255.26278 1.60156 769.72740 DYNA INTERN> 93.16695 96.77692 0.00000 43.30349 34.58469 DYNA EXTERN> -178.11841 -1187.59100 0.00000 -145.12509 0.00000 DYNA PRESS> 0.00000 -513.15160 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 -994.69569 257.02179 -1251.71748 311.28579 DYNA PROP> 19.25899 -991.75582 262.89629 2.93988 328.40125 DYNA INTERN> 65.15345 112.31049 0.00000 41.36406 31.06023 DYNA EXTERN> -169.67135 -1187.06697 0.00000 -144.86739 0.00000 DYNA PRESS> 0.00000 -218.93417 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 -994.17745 254.56479 -1248.74224 308.31005 DYNA PROP> 20.64914 -991.84952 260.99483 2.32793 162.82356 DYNA INTERN> 74.83483 109.38334 0.00000 40.80843 25.91097 DYNA EXTERN> -171.55745 -1183.35540 0.00000 -144.76697 0.00000 DYNA PRESS> 0.00000 -108.54904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17745 254.56479 -1248.74224 308.31005 DYNA PROP> 20.64914 -993.17239 260.99483 1.00506 162.82356 DYNA INTERN> 74.83483 109.38334 0.00000 40.80843 25.91097 DYNA EXTERN> -171.55745 -1183.35540 0.00000 -144.76697 0.00000 DYNA PRESS> 0.00000 -108.54904 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 -993.05794 241.81459 -1234.87253 292.86795 DYNA PROP> 21.89123 -991.87801 249.11223 1.17993 80.97259 DYNA INTERN> 78.30393 106.92614 0.00000 44.41804 40.60507 DYNA EXTERN> -187.85713 -1173.33162 0.00000 -143.93695 0.00000 DYNA PRESS> 0.00000 -53.98173 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 -994.59240 254.50691 -1249.09931 308.23996 DYNA PROP> 19.16873 -991.79191 260.33624 2.80049 473.56991 DYNA INTERN> 68.72673 111.09143 0.00000 50.04336 32.65833 DYNA EXTERN> -177.70560 -1185.03885 0.00000 -148.87471 0.00000 DYNA PRESS> 0.00000 -315.71328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.59240 254.50691 -1249.09931 308.23996 DYNA PROP> 19.16873 -993.10148 260.33624 1.49092 473.56991 DYNA INTERN> 68.72673 111.09143 0.00000 50.04336 32.65833 DYNA EXTERN> -177.70560 -1185.03885 0.00000 -148.87471 0.00000 DYNA PRESS> 0.00000 -315.71328 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 -993.21843 231.01426 -1224.23269 279.78740 DYNA PROP> 21.57358 -991.95321 238.32942 1.26522 43.08307 DYNA INTERN> 81.05495 119.71029 0.00000 49.59600 36.45878 DYNA EXTERN> -174.42519 -1185.17067 0.00000 -151.45684 0.00000 DYNA PRESS> 0.00000 -28.72205 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 -993.91967 236.34278 -1230.26245 286.24090 DYNA PROP> 21.07886 -991.94775 242.95846 1.97192 213.57871 DYNA INTERN> 71.46432 116.43558 0.00000 50.50030 32.83970 DYNA EXTERN> -177.60349 -1169.06042 0.00000 -154.83844 0.00000 DYNA PRESS> 0.00000 -142.38581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91967 236.34278 -1230.26245 286.24090 DYNA PROP> 21.07886 -992.64545 242.95846 1.27422 213.57871 DYNA INTERN> 71.46432 116.43558 0.00000 50.50030 32.83970 DYNA EXTERN> -177.60349 -1169.06042 0.00000 -154.83844 0.00000 DYNA PRESS> 0.00000 -142.38581 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 -993.53578 239.33491 -1232.87068 289.86475 DYNA PROP> 20.64771 -991.86897 245.98064 1.66681 623.96102 DYNA INTERN> 78.29405 136.74915 0.00000 46.12574 32.58853 DYNA EXTERN> -183.13876 -1190.66612 0.00000 -152.82326 0.00000 DYNA PRESS> 0.00000 -415.97402 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 -993.82471 241.42744 -1235.25215 292.39907 DYNA PROP> 19.97772 -991.72964 247.60819 2.09507 -164.17640 DYNA INTERN> 68.87762 111.70366 0.00000 35.60367 43.17658 DYNA EXTERN> -171.75311 -1170.29946 0.00000 -152.56111 0.00000 DYNA PRESS> 0.00000 109.45093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.02738 245.18621 -1239.21358 296.95141 AVER PROP> 20.43847 -991.85541 251.69936 2.17197 249.53513 AVER INTERN> 76.17810 113.87581 0.00000 44.57788 33.99898 AVER EXTERN> -179.90219 -1179.62911 0.00000 -148.31306 0.00000 AVER PRESS> 0.00000 -166.35675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1282.00000 0.38280 8.36525 8.59047 10.13137 FLUC PROP> 0.69029 0.07080 8.11398 0.41029 278.72378 FLUC INTERN> 6.17527 7.75321 0.00000 4.84313 4.24427 FLUC EXTERN> 7.39404 7.36488 0.00000 3.86686 0.00000 FLUC PRESS> 0.00000 185.81585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.20843114E-06 6.20843114E-06 E AT STEP 0 : -991.85852 -991.85852 CORR. COEFFICIENT : 2.53141531E-02 2.53141531E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.82471 241.42744 -1235.25215 292.39907 DYNA PROP> 19.97772 -990.32716 247.60819 3.49755 -164.17640 DYNA INTERN> 68.87762 111.70366 0.00000 35.60367 43.17658 DYNA EXTERN> -171.75311 -1170.29946 0.00000 -152.56111 0.00000 DYNA PRESS> 0.00000 109.45093 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 -993.64457 250.05872 -1243.70329 302.85264 DYNA PROP> 20.75384 -991.77926 256.62618 1.86531 451.60749 DYNA INTERN> 75.72471 111.22333 0.00000 39.49938 36.15955 DYNA EXTERN> -172.10220 -1178.95656 0.00000 -155.25151 0.00000 DYNA PRESS> 0.00000 -301.07166 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 -994.54362 261.81463 -1256.35825 317.09053 DYNA PROP> 19.19182 -991.83669 267.58663 2.70693 -11.86832 DYNA INTERN> 66.23913 106.13833 0.00000 48.88560 34.41917 DYNA EXTERN> -171.63230 -1188.27806 0.00000 -152.13013 0.00000 DYNA PRESS> 0.00000 7.91221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.54362 261.81463 -1256.35825 317.09053 DYNA PROP> 19.19182 -994.28893 267.58663 0.25469 -11.86832 DYNA INTERN> 66.23913 106.13833 0.00000 48.88560 34.41917 DYNA EXTERN> -171.63230 -1188.27806 0.00000 -152.13013 0.00000 DYNA PRESS> 0.00000 7.91221 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 -994.07558 249.14042 -1243.21600 301.74046 DYNA PROP> 20.36260 -991.86647 255.60109 2.20911 -100.53818 DYNA INTERN> 75.41112 114.94860 0.00000 39.14875 36.60327 DYNA EXTERN> -165.36995 -1191.15182 0.00000 -152.80595 0.00000 DYNA PRESS> 0.00000 67.02545 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 -993.89007 242.46912 -1236.35918 293.66067 DYNA PROP> 20.89280 -991.83683 249.05503 2.05324 874.85255 DYNA INTERN> 77.79606 109.26580 0.00000 55.69662 36.72345 DYNA EXTERN> -180.71835 -1185.23946 0.00000 -149.88331 0.00000 DYNA PRESS> 0.00000 -583.23504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.89007 242.46912 -1236.35918 293.66067 DYNA PROP> 20.89280 -992.22566 249.05503 1.66440 874.85255 DYNA INTERN> 77.79606 109.26580 0.00000 55.69662 36.72345 DYNA EXTERN> -180.71835 -1185.23946 0.00000 -149.88331 0.00000 DYNA PRESS> 0.00000 -583.23504 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 -994.19458 245.57633 -1239.77091 297.42390 DYNA PROP> 19.97516 -991.80218 251.80536 2.39241 204.58466 DYNA INTERN> 68.80303 116.55735 0.00000 46.28217 39.68329 DYNA EXTERN> -173.31699 -1189.58863 0.00000 -148.19112 0.00000 DYNA PRESS> 0.00000 -136.38978 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 -994.30342 249.80365 -1244.10707 302.54372 DYNA PROP> 20.25313 -991.84691 256.11880 2.45651 453.18583 DYNA INTERN> 71.13390 114.01966 0.00000 40.95664 38.66784 DYNA EXTERN> -176.61302 -1182.39638 0.00000 -149.87571 0.00000 DYNA PRESS> 0.00000 -302.12389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30342 249.80365 -1244.10707 302.54372 DYNA PROP> 20.25313 -993.95316 256.11880 0.35026 453.18583 DYNA INTERN> 71.13390 114.01966 0.00000 40.95664 38.66784 DYNA EXTERN> -176.61302 -1182.39638 0.00000 -149.87571 0.00000 DYNA PRESS> 0.00000 -302.12389 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 -993.45969 241.05615 -1234.51585 291.94940 DYNA PROP> 21.64490 -991.94697 248.28798 1.51273 546.13707 DYNA INTERN> 82.36690 116.82842 0.00000 36.93364 38.11179 DYNA EXTERN> -172.46770 -1184.44173 0.00000 -151.84717 0.00000 DYNA PRESS> 0.00000 -364.09138 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 -993.75309 243.36732 -1237.12041 294.74852 DYNA PROP> 20.76013 -991.75130 250.27409 2.00179 265.79720 DYNA INTERN> 74.60315 127.51134 0.00000 35.08727 33.01174 DYNA EXTERN> -170.78871 -1187.38438 0.00000 -149.16083 0.00000 DYNA PRESS> 0.00000 -177.19814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.75309 243.36732 -1237.12041 294.74852 DYNA PROP> 20.76013 -988.37174 250.27409 5.38135 265.79720 DYNA INTERN> 74.60315 127.51134 0.00000 35.08727 33.01174 DYNA EXTERN> -170.78871 -1187.38438 0.00000 -149.16083 0.00000 DYNA PRESS> 0.00000 -177.19814 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 -993.80632 251.93915 -1245.74547 305.13008 DYNA PROP> 20.53805 -991.74939 258.66627 2.05693 361.58144 DYNA INTERN> 78.81487 104.99303 0.00000 45.66814 31.19263 DYNA EXTERN> -176.78788 -1179.62543 0.00000 -150.00082 0.00000 DYNA PRESS> 0.00000 -241.05430 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 -994.33704 240.21521 -1234.55225 290.93091 DYNA PROP> 20.01464 -991.68647 246.49054 2.65057 543.98268 DYNA INTERN> 80.49247 112.31868 0.00000 44.26065 34.30522 DYNA EXTERN> -177.86444 -1175.61936 0.00000 -152.44548 0.00000 DYNA PRESS> 0.00000 -362.65512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.99193 246.16461 -1240.15654 298.13638 AVER PROP> 20.38144 -991.82349 252.67095 2.16844 240.32489 AVER INTERN> 74.24742 115.63849 0.00000 42.75934 37.29162 AVER EXTERN> -175.16939 -1183.68254 0.00000 -151.24148 0.00000 AVER PRESS> 0.00000 -160.21659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1284.00000 0.36839 8.74005 8.96674 10.58530 FLUC PROP> 0.65986 0.07923 8.54600 0.39665 292.88464 FLUC INTERN> 5.98615 7.39861 0.00000 4.62753 4.72973 FLUC EXTERN> 7.41749 6.18663 0.00000 2.25354 0.00000 FLUC PRESS> 0.00000 195.25643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.01427235E-05 8.01427235E-05 E AT STEP 0 : -991.86360 -991.86360 CORR. COEFFICIENT : 0.29198264 0.29198264 VELOCITIES HAVE BEEN SCALED - 0.99309 OLD TEMPERATURE - 290.9309 NEW TEMPERATURE - 286.9226 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8898594 VELOCITY : 1.77108383E-14 2.61147711E-14 -8.42310739E-04 ANGULAR MOMENTUM : -159.53838 364.76274 6.44698410E-10 KINETIC ENERGY : 1.24769227E-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> 642000 1284.00000 -998.16584 236.38641 -1234.55225 286.29375 DYNA PROP> 20.01464 -996.07219 242.66082 2.09365 543.60763 DYNA INTERN> 80.49247 112.31868 0.00000 44.26065 34.30522 DYNA EXTERN> -177.86444 -1175.61936 0.00000 -152.44548 0.00000 DYNA PRESS> 0.00000 -362.40509 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 -997.96953 241.38348 -1239.35301 292.34583 DYNA PROP> 20.89454 -995.75731 247.95243 2.21223 -16.39282 DYNA INTERN> 79.03123 103.25231 0.00000 40.11649 28.86126 DYNA EXTERN> -168.71465 -1167.80904 0.00000 -154.09061 0.00000 DYNA PRESS> 0.00000 10.92855 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 -998.01597 238.38743 -1236.40340 288.71724 DYNA PROP> 20.44406 -995.59893 244.81328 2.41704 349.19387 DYNA INTERN> 75.46282 117.20215 0.00000 50.10710 36.42353 DYNA EXTERN> -177.24582 -1187.59031 0.00000 -150.76287 0.00000 DYNA PRESS> 0.00000 -232.79592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01597 238.38743 -1236.40340 288.71724 DYNA PROP> 20.44406 -994.66549 244.81328 3.35048 349.19387 DYNA INTERN> 75.46282 117.20215 0.00000 50.10710 36.42353 DYNA EXTERN> -177.24582 -1187.59031 0.00000 -150.76287 0.00000 DYNA PRESS> 0.00000 -232.79592 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 -997.72335 246.79833 -1244.52168 298.90389 DYNA PROP> 21.16035 -995.72350 253.58029 1.99985 265.78370 DYNA INTERN> 76.56848 110.81402 0.00000 40.74333 34.82621 DYNA EXTERN> -173.29706 -1183.72636 0.00000 -150.45030 0.00000 DYNA PRESS> 0.00000 -177.18914 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 -998.25085 240.46797 -1238.71881 291.23703 DYNA PROP> 20.42454 -995.81278 247.01139 2.43807 100.26361 DYNA INTERN> 72.20493 116.97061 0.00000 42.06203 41.82723 DYNA EXTERN> -175.38699 -1183.51000 0.00000 -152.88663 0.00000 DYNA PRESS> 0.00000 -66.84240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25085 240.46797 -1238.71881 291.23703 DYNA PROP> 20.42454 -996.15876 247.01139 2.09209 100.26361 DYNA INTERN> 72.20493 116.97061 0.00000 42.06203 41.82723 DYNA EXTERN> -175.38699 -1183.51000 0.00000 -152.88663 0.00000 DYNA PRESS> 0.00000 -66.84240 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 -997.55218 245.74621 -1243.29840 297.62965 DYNA PROP> 21.31726 -995.86300 253.05430 1.68918 717.59844 DYNA INTERN> 80.04278 118.15659 0.00000 38.97868 31.30131 DYNA EXTERN> -188.48306 -1172.64703 0.00000 -150.64767 0.00000 DYNA PRESS> 0.00000 -478.39896 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 -998.27484 249.99816 -1248.27300 302.77929 DYNA PROP> 20.44189 -995.76331 256.55728 2.51153 550.06571 DYNA INTERN> 74.83553 109.53024 0.00000 41.21807 36.57144 DYNA EXTERN> -178.52743 -1186.48067 0.00000 -145.42018 0.00000 DYNA PRESS> 0.00000 -366.71047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27484 249.99816 -1248.27300 302.77929 DYNA PROP> 20.44189 -994.91755 256.55728 3.35729 550.06571 DYNA INTERN> 74.83553 109.53024 0.00000 41.21807 36.57144 DYNA EXTERN> -178.52743 -1186.48067 0.00000 -145.42018 0.00000 DYNA PRESS> 0.00000 -366.71047 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 -998.17402 241.71188 -1239.88590 292.74356 DYNA PROP> 20.31175 -995.72506 248.37339 2.44897 17.94044 DYNA INTERN> 73.08499 117.29147 0.00000 48.10597 31.16143 DYNA EXTERN> -178.60202 -1183.74563 0.00000 -147.18210 0.00000 DYNA PRESS> 0.00000 -11.96029 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 -998.57439 253.79591 -1252.37030 307.37885 DYNA PROP> 19.65893 -995.58257 260.01294 2.99181 455.68433 DYNA INTERN> 77.94631 109.54921 0.00000 48.73364 40.57549 DYNA EXTERN> -181.24034 -1198.93512 0.00000 -148.99950 0.00000 DYNA PRESS> 0.00000 -303.78956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.57439 253.79591 -1252.37030 307.37885 DYNA PROP> 19.65893 -996.56416 260.01294 2.01023 455.68433 DYNA INTERN> 77.94631 109.54921 0.00000 48.73364 40.57549 DYNA EXTERN> -181.24034 -1198.93512 0.00000 -148.99950 0.00000 DYNA PRESS> 0.00000 -303.78956 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 -997.39825 251.74697 -1249.14523 304.89733 DYNA PROP> 21.11577 -995.57748 258.93428 1.82077 2.31617 DYNA INTERN> 74.62267 113.63316 0.00000 37.15853 41.78886 DYNA EXTERN> -174.55998 -1197.52788 0.00000 -144.26057 0.00000 DYNA PRESS> 0.00000 -1.54412 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 -997.75026 237.26302 -1235.01328 287.35543 DYNA PROP> 20.80794 -995.63685 244.21762 2.11341 312.77305 DYNA INTERN> 78.20899 115.45903 0.00000 42.80794 50.38904 DYNA EXTERN> -196.83465 -1178.67096 0.00000 -146.37267 0.00000 DYNA PRESS> 0.00000 -208.51537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.93405 244.89732 -1242.83136 296.60153 AVER PROP> 20.70549 -995.68966 251.63207 2.24439 254.44427 AVER INTERN> 75.36580 114.30958 0.00000 42.69648 34.83202 AVER EXTERN> -177.72371 -1183.15323 0.00000 -149.15828 0.00000 AVER PRESS> 0.00000 -169.62952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1286.00000 0.35644 7.92884 8.15347 9.60283 FLUC PROP> 0.60022 0.10404 7.74442 0.37420 291.23427 FLUC INTERN> 6.04859 6.68981 0.00000 4.63739 4.30206 FLUC EXTERN> 8.36883 8.04475 0.00000 3.13647 0.00000 FLUC PRESS> 0.00000 194.15618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.84308025E-05 3.84308025E-05 E AT STEP 0 : -995.70889 -995.70889 CORR. COEFFICIENT : 0.10662791 0.10662791 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.75026 237.26302 -1235.01328 287.35543 DYNA PROP> 20.80794 -995.92490 244.21762 1.82536 312.77305 DYNA INTERN> 78.20899 115.45903 0.00000 42.80794 50.38904 DYNA EXTERN> -196.83465 -1178.67096 0.00000 -146.37267 0.00000 DYNA PRESS> 0.00000 -208.51537 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 -997.85912 248.22956 -1246.08868 300.63729 DYNA PROP> 20.48722 -995.60025 254.99179 2.25887 -5.55801 DYNA INTERN> 69.48444 122.20900 0.00000 35.86480 35.54265 DYNA EXTERN> -174.41190 -1190.41132 0.00000 -144.36634 0.00000 DYNA PRESS> 0.00000 3.70534 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 -997.68784 244.99566 -1242.68350 296.72063 DYNA PROP> 21.29604 -995.63770 251.87422 2.05014 359.82293 DYNA INTERN> 82.45283 100.74992 0.00000 39.75356 36.49696 DYNA EXTERN> -174.04895 -1182.74592 0.00000 -145.34190 0.00000 DYNA PRESS> 0.00000 -239.88195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68784 244.99566 -1242.68350 296.72063 DYNA PROP> 21.29604 -995.37911 251.87422 2.30874 359.82293 DYNA INTERN> 82.45283 100.74992 0.00000 39.75356 36.49696 DYNA EXTERN> -174.04895 -1182.74592 0.00000 -145.34190 0.00000 DYNA PRESS> 0.00000 -239.88195 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 -998.25836 246.66929 -1244.92764 298.74761 DYNA PROP> 20.45175 -995.65867 253.18549 2.59969 -118.63808 DYNA INTERN> 78.09947 97.28543 0.00000 38.21406 39.66239 DYNA EXTERN> -172.43031 -1176.25050 0.00000 -149.50818 0.00000 DYNA PRESS> 0.00000 79.09205 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 -997.80280 244.72100 -1242.52381 296.38799 DYNA PROP> 20.86944 -995.74351 251.88834 2.05929 110.97045 DYNA INTERN> 79.96774 109.78913 0.00000 40.33425 37.45420 DYNA EXTERN> -171.06333 -1189.59715 0.00000 -149.40865 0.00000 DYNA PRESS> 0.00000 -73.98030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80280 244.72100 -1242.52381 296.38799 DYNA PROP> 20.86944 -995.39004 251.88834 2.41276 110.97045 DYNA INTERN> 79.96774 109.78913 0.00000 40.33425 37.45420 DYNA EXTERN> -171.06333 -1189.59715 0.00000 -149.40865 0.00000 DYNA PRESS> 0.00000 -73.98030 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 -998.05693 242.72383 -1240.78076 293.96916 DYNA PROP> 21.04922 -995.65972 249.63093 2.39722 -162.90668 DYNA INTERN> 68.98787 133.70655 0.00000 48.31387 22.59218 DYNA EXTERN> -182.85739 -1182.13378 0.00000 -149.39005 0.00000 DYNA PRESS> 0.00000 108.60445 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 -997.76591 241.20570 -1238.97161 292.13052 DYNA PROP> 20.69110 -995.69362 248.31524 2.07229 515.79242 DYNA INTERN> 67.71133 126.75425 0.00000 46.21831 33.87650 DYNA EXTERN> -178.91160 -1186.11426 0.00000 -148.50612 0.00000 DYNA PRESS> 0.00000 -343.86161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76591 241.20570 -1238.97161 292.13052 DYNA PROP> 20.69110 -996.81272 248.31524 0.95318 515.79242 DYNA INTERN> 67.71133 126.75425 0.00000 46.21831 33.87650 DYNA EXTERN> -178.91160 -1186.11426 0.00000 -148.50612 0.00000 DYNA PRESS> 0.00000 -343.86161 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 -997.86624 244.33978 -1242.20602 295.92628 DYNA PROP> 21.26156 -995.56770 251.34566 2.29854 -207.89483 DYNA INTERN> 77.34821 112.84281 0.00000 36.65968 35.30024 DYNA EXTERN> -160.31570 -1193.49448 0.00000 -150.54678 0.00000 DYNA PRESS> 0.00000 138.59656 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 -998.27983 243.55310 -1241.83293 294.97351 DYNA PROP> 20.28943 -995.50227 250.05699 2.77756 -246.81262 DYNA INTERN> 74.39597 107.71985 0.00000 33.53076 34.99602 DYNA EXTERN> -158.02039 -1186.44418 0.00000 -148.01096 0.00000 DYNA PRESS> 0.00000 164.54175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27983 243.55310 -1241.83293 294.97351 DYNA PROP> 20.28943 -997.08405 250.05699 1.19578 -246.81262 DYNA INTERN> 74.39597 107.71985 0.00000 33.53076 34.99602 DYNA EXTERN> -158.02039 -1186.44418 0.00000 -148.01096 0.00000 DYNA PRESS> 0.00000 164.54175 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 -998.06069 238.99656 -1237.05725 289.45497 DYNA PROP> 20.89769 -995.56452 245.63869 2.49617 691.31872 DYNA INTERN> 81.68698 109.69580 0.00000 37.56316 30.85442 DYNA EXTERN> -171.82321 -1174.97233 0.00000 -150.06206 0.00000 DYNA PRESS> 0.00000 -460.87914 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 -997.82438 235.33739 -1233.16176 285.02325 DYNA PROP> 20.74909 -995.63895 242.11747 2.18543 444.98184 DYNA INTERN> 78.89783 123.10616 0.00000 45.38126 32.67408 DYNA EXTERN> -184.35184 -1178.86693 0.00000 -150.00232 0.00000 DYNA PRESS> 0.00000 -296.65456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.91473 241.58744 -1239.50218 292.59286 AVER PROP> 20.93914 -995.62330 248.46268 2.29143 246.99521 AVER INTERN> 78.19942 113.81966 0.00000 39.77093 35.07468 AVER EXTERN> -175.93731 -1182.11479 0.00000 -148.31477 0.00000 AVER PRESS> 0.00000 -164.66347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1288.00000 0.32628 8.00296 8.20987 9.69259 FLUC PROP> 0.55805 0.06452 7.80570 0.34876 256.20332 FLUC INTERN> 6.12785 6.63734 0.00000 5.24956 4.48212 FLUC EXTERN> 6.39587 6.02285 0.00000 2.07329 0.00000 FLUC PRESS> 0.00000 170.80221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.32439034E-05 8.32439034E-05 E AT STEP 0 : -995.66497 -995.66497 CORR. COEFFICIENT : 0.37247586 0.37247586 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82438 235.33739 -1233.16176 285.02325 DYNA PROP> 20.74909 -997.25430 242.11747 0.57008 444.98184 DYNA INTERN> 78.89783 123.10616 0.00000 45.38126 32.67408 DYNA EXTERN> -184.35184 -1178.86693 0.00000 -150.00232 0.00000 DYNA PRESS> 0.00000 -296.65456 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 -998.57951 251.30073 -1249.88023 304.35687 DYNA PROP> 19.98173 -995.55799 257.54972 3.02152 353.95975 DYNA INTERN> 72.58836 111.37226 0.00000 41.90740 34.73033 DYNA EXTERN> -180.74734 -1178.99153 0.00000 -150.73971 0.00000 DYNA PRESS> 0.00000 -235.97317 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 -998.27097 254.09210 -1252.36307 307.73757 DYNA PROP> 20.37537 -995.75857 260.61340 2.51239 389.56620 DYNA INTERN> 75.81069 97.20561 0.00000 45.30307 36.34077 DYNA EXTERN> -173.59802 -1181.54673 0.00000 -151.87846 0.00000 DYNA PRESS> 0.00000 -259.71080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644200 1288.40000 -998.27097 254.09210 -1252.36307 307.73757 DYNA PROP> 20.37537 -996.91123 260.61340 1.35974 389.56620 DYNA INTERN> 75.81069 97.20561 0.00000 45.30307 36.34077 DYNA EXTERN> -173.59802 -1181.54673 0.00000 -151.87846 0.00000 DYNA PRESS> 0.00000 -259.71080 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 -997.82908 248.37202 -1246.20110 300.80983 DYNA PROP> 20.96630 -995.72037 255.32093 2.10871 35.77530 DYNA INTERN> 87.77618 108.71278 0.00000 37.68584 31.48776 DYNA EXTERN> -175.77663 -1189.68182 0.00000 -146.40522 0.00000 DYNA PRESS> 0.00000 -23.85020 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 -998.37903 258.63874 -1257.01777 313.24413 DYNA PROP> 20.05356 -995.72432 265.03989 2.65470 -257.89326 DYNA INTERN> 65.57042 118.93169 0.00000 41.30796 39.62839 DYNA EXTERN> -180.48238 -1200.53835 0.00000 -141.43549 0.00000 DYNA PRESS> 0.00000 171.92884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37903 258.63874 -1257.01777 313.24413 DYNA PROP> 20.05356 -997.73087 265.03989 0.64815 -257.89326 DYNA INTERN> 65.57042 118.93169 0.00000 41.30796 39.62839 DYNA EXTERN> -180.48238 -1200.53835 0.00000 -141.43549 0.00000 DYNA PRESS> 0.00000 171.92884 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 -997.83555 236.61385 -1234.44939 286.56920 DYNA PROP> 20.98733 -995.75927 243.78396 2.07628 353.40229 DYNA INTERN> 75.47330 135.79530 0.00000 36.92755 33.64775 DYNA EXTERN> -185.27401 -1185.44027 0.00000 -145.57901 0.00000 DYNA PRESS> 0.00000 -235.60153 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 -998.12057 238.22373 -1236.34431 288.51898 DYNA PROP> 20.05257 -995.47009 244.62395 2.65049 -297.04651 DYNA INTERN> 66.11580 122.83218 0.00000 37.07833 32.24321 DYNA EXTERN> -160.11086 -1194.14156 0.00000 -140.36142 0.00000 DYNA PRESS> 0.00000 198.03101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12057 238.22373 -1236.34431 288.51898 DYNA PROP> 20.05257 -996.89205 244.62395 1.22853 -297.04651 DYNA INTERN> 66.11580 122.83218 0.00000 37.07833 32.24321 DYNA EXTERN> -160.11086 -1194.14156 0.00000 -140.36142 0.00000 DYNA PRESS> 0.00000 198.03101 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 -997.50232 233.81532 -1231.31764 283.17983 DYNA PROP> 21.42605 -995.45222 241.05654 2.05010 445.76561 DYNA INTERN> 82.25699 123.55648 0.00000 41.13562 35.70802 DYNA EXTERN> -193.45965 -1181.18429 0.00000 -139.33082 0.00000 DYNA PRESS> 0.00000 -297.17707 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 -998.20170 251.54270 -1249.74439 304.64993 DYNA PROP> 20.89301 -995.47312 258.10785 2.72858 405.95063 DYNA INTERN> 86.55368 104.33286 0.00000 37.66002 30.69676 DYNA EXTERN> -184.24780 -1183.45211 0.00000 -141.28780 0.00000 DYNA PRESS> 0.00000 -270.63375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20170 251.54270 -1249.74439 304.64993 DYNA PROP> 20.89301 -994.48635 258.10785 3.71535 405.95063 DYNA INTERN> 86.55368 104.33286 0.00000 37.66002 30.69676 DYNA EXTERN> -184.24780 -1183.45211 0.00000 -141.28780 0.00000 DYNA PRESS> 0.00000 -270.63375 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 -998.46059 254.25961 -1252.72020 307.94045 DYNA PROP> 20.31110 -995.65656 260.65555 2.80403 125.72128 DYNA INTERN> 75.78723 111.40724 0.00000 41.34087 33.73292 DYNA EXTERN> -186.57695 -1180.45388 0.00000 -147.95763 0.00000 DYNA PRESS> 0.00000 -83.81419 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 -998.01531 247.55555 -1245.57086 299.82099 DYNA PROP> 21.05925 -995.76540 254.36304 2.24991 476.55244 DYNA INTERN> 73.48101 119.12767 0.00000 40.74787 35.02676 DYNA EXTERN> -184.71472 -1177.20576 0.00000 -152.03370 0.00000 DYNA PRESS> 0.00000 -317.70162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.93146 242.64423 -1240.57568 293.87275 AVER PROP> 20.92359 -995.64515 249.50116 2.28631 251.10449 AVER INTERN> 78.44636 112.55500 0.00000 41.02083 34.76001 AVER EXTERN> -177.89305 -1183.78405 0.00000 -145.68079 0.00000 AVER PRESS> 0.00000 -167.40299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1290.00000 0.36162 8.34847 8.58698 10.11105 FLUC PROP> 0.57404 0.11901 8.12878 0.37881 281.78501 FLUC INTERN> 5.80739 7.32811 0.00000 3.70831 4.12587 FLUC EXTERN> 7.22088 6.90558 0.00000 4.50632 0.00000 FLUC PRESS> 0.00000 187.85667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71468459E-04 1.71468459E-04 E AT STEP 0 : -995.73097 -995.73097 CORR. COEFFICIENT : 0.41593225 0.41593225 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01531 247.55555 -1245.57086 299.82099 DYNA PROP> 21.05925 -995.61221 254.36304 2.40310 476.55244 DYNA INTERN> 73.48101 119.12767 0.00000 40.74787 35.02676 DYNA EXTERN> -184.71472 -1177.20576 0.00000 -152.03370 0.00000 DYNA PRESS> 0.00000 -317.70162 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 -997.85213 250.78458 -1248.63671 303.73175 DYNA PROP> 21.25676 -995.64469 257.68605 2.20744 685.15101 DYNA INTERN> 79.34117 124.36721 0.00000 34.05967 34.80779 DYNA EXTERN> -191.44338 -1177.82506 0.00000 -151.94411 0.00000 DYNA PRESS> 0.00000 -456.76734 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 -998.06430 253.13257 -1251.19687 306.57547 DYNA PROP> 20.18005 -995.50982 259.56477 2.55447 188.11376 DYNA INTERN> 70.75064 111.00141 0.00000 42.10565 36.73635 DYNA EXTERN> -182.99886 -1178.13386 0.00000 -150.65820 0.00000 DYNA PRESS> 0.00000 -125.40917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06430 253.13257 -1251.19687 306.57547 DYNA PROP> 20.18005 -995.11348 259.56477 2.95082 188.11376 DYNA INTERN> 70.75064 111.00141 0.00000 42.10565 36.73635 DYNA EXTERN> -182.99886 -1178.13386 0.00000 -150.65820 0.00000 DYNA PRESS> 0.00000 -125.40917 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 -997.12316 235.43545 -1232.55861 285.14202 DYNA PROP> 20.79685 -995.52529 242.54808 1.59787 -285.48882 DYNA INTERN> 77.88694 118.28380 0.00000 37.84866 41.03415 DYNA EXTERN> -167.12278 -1195.77532 0.00000 -144.71405 0.00000 DYNA PRESS> 0.00000 190.32588 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 -997.98640 249.30921 -1247.29561 301.94489 DYNA PROP> 20.21587 -995.54860 255.65762 2.43779 464.76773 DYNA INTERN> 72.87222 115.83232 0.00000 34.44873 28.44692 DYNA EXTERN> -174.42148 -1173.89990 0.00000 -150.57442 0.00000 DYNA PRESS> 0.00000 -309.84515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98640 249.30921 -1247.29561 301.94489 DYNA PROP> 20.21587 -995.48286 255.65762 2.50353 464.76773 DYNA INTERN> 72.87222 115.83232 0.00000 34.44873 28.44692 DYNA EXTERN> -174.42148 -1173.89990 0.00000 -150.57442 0.00000 DYNA PRESS> 0.00000 -309.84515 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 -998.05288 236.62101 -1234.67389 286.57788 DYNA PROP> 20.79575 -995.60729 242.97177 2.44559 240.05672 DYNA INTERN> 76.82471 116.77908 0.00000 40.35976 33.89829 DYNA EXTERN> -177.56565 -1171.65969 0.00000 -153.31040 0.00000 DYNA PRESS> 0.00000 -160.03782 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 -997.82237 247.10656 -1244.92893 299.27720 DYNA PROP> 20.12960 -995.64884 253.71570 2.17353 376.34235 DYNA INTERN> 66.57168 126.68198 0.00000 33.70059 33.46381 DYNA EXTERN> -180.75647 -1169.82743 0.00000 -154.76310 0.00000 DYNA PRESS> 0.00000 -250.89490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82237 247.10656 -1244.92893 299.27720 DYNA PROP> 20.12960 -996.92391 253.71570 0.89846 376.34235 DYNA INTERN> 66.57168 126.68198 0.00000 33.70059 33.46381 DYNA EXTERN> -180.75647 -1169.82743 0.00000 -154.76310 0.00000 DYNA PRESS> 0.00000 -250.89490 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 -997.87104 240.81814 -1238.68918 291.66113 DYNA PROP> 20.28689 -995.64939 247.35107 2.22165 328.21979 DYNA INTERN> 78.95419 115.59409 0.00000 37.65189 38.84120 DYNA EXTERN> -180.73993 -1175.29676 0.00000 -153.69386 0.00000 DYNA PRESS> 0.00000 -218.81320 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 -997.64331 253.79846 -1251.44177 307.38194 DYNA PROP> 20.65434 -995.54710 260.61295 2.09621 -254.74683 DYNA INTERN> 75.58205 111.91289 0.00000 38.69410 35.64529 DYNA EXTERN> -173.34130 -1188.44263 0.00000 -151.49218 0.00000 DYNA PRESS> 0.00000 169.83122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64331 253.79846 -1251.44177 307.38194 DYNA PROP> 20.65434 -995.84067 260.61295 1.80264 -254.74683 DYNA INTERN> 75.58205 111.91289 0.00000 38.69410 35.64529 DYNA EXTERN> -173.34130 -1188.44263 0.00000 -151.49218 0.00000 DYNA PRESS> 0.00000 169.83122 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 -998.02569 244.89888 -1242.92456 296.60342 DYNA PROP> 19.86948 -995.44457 251.29798 2.58112 36.40929 DYNA INTERN> 67.87551 122.66861 0.00000 40.61966 32.66941 DYNA EXTERN> -177.15105 -1182.77336 0.00000 -146.83335 0.00000 DYNA PRESS> 0.00000 -24.27286 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 -998.01376 243.79395 -1241.80772 295.26522 DYNA PROP> 20.45532 -995.54742 250.44128 2.46634 500.59374 DYNA INTERN> 79.51383 109.86809 0.00000 40.44190 33.90967 DYNA EXTERN> -182.23152 -1172.88619 0.00000 -150.42350 0.00000 DYNA PRESS> 0.00000 -333.72916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.80467 243.92097 -1241.72564 295.41905 AVER PROP> 20.50426 -995.58199 250.58889 2.22268 239.86982 AVER INTERN> 76.29518 117.01159 0.00000 38.30407 35.11691 AVER EXTERN> -178.47220 -1179.59192 0.00000 -150.38927 0.00000 AVER PRESS> 0.00000 -159.91322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1292.00000 0.34589 8.34670 8.55719 10.10891 FLUC PROP> 0.59037 0.07705 8.16156 0.36896 306.55802 FLUC INTERN> 5.86738 7.97963 0.00000 3.93740 3.84792 FLUC EXTERN> 6.45116 7.05757 0.00000 2.71462 0.00000 FLUC PRESS> 0.00000 204.37201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.67318352E-05 6.67318352E-05 E AT STEP 0 : -995.61539 -995.61539 CORR. COEFFICIENT : 0.25002527 0.25002527 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01376 243.79395 -1241.80772 295.26522 DYNA PROP> 20.45532 -995.72306 250.44128 2.29070 500.59374 DYNA INTERN> 79.51383 109.86809 0.00000 40.44190 33.90967 DYNA EXTERN> -182.23152 -1172.88619 0.00000 -150.42350 0.00000 DYNA PRESS> 0.00000 -333.72916 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 -997.98592 240.44291 -1238.42883 291.20668 DYNA PROP> 20.65075 -995.64315 246.93300 2.34277 -298.87575 DYNA INTERN> 69.86434 119.69757 0.00000 35.74780 38.39784 DYNA EXTERN> -167.91748 -1181.06343 0.00000 -153.15548 0.00000 DYNA PRESS> 0.00000 199.25050 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 -998.26977 259.62797 -1257.89774 314.44221 DYNA PROP> 20.45117 -995.65096 266.12055 2.61881 403.64635 DYNA INTERN> 70.53344 111.69780 0.00000 37.37902 31.17875 DYNA EXTERN> -182.40805 -1174.13305 0.00000 -152.14566 0.00000 DYNA PRESS> 0.00000 -269.09757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.26977 259.62797 -1257.89774 314.44221 DYNA PROP> 20.45117 -999.37055 266.12055 -1.10079 403.64635 DYNA INTERN> 70.53344 111.69780 0.00000 37.37902 31.17875 DYNA EXTERN> -182.40805 -1174.13305 0.00000 -152.14566 0.00000 DYNA PRESS> 0.00000 -269.09757 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 -998.06891 260.72176 -1258.79067 315.76692 DYNA PROP> 20.18743 -995.46512 267.15846 2.60380 45.12646 DYNA INTERN> 74.35229 114.23356 0.00000 30.88155 28.78718 DYNA EXTERN> -180.13109 -1178.32778 0.00000 -148.58637 0.00000 DYNA PRESS> 0.00000 -30.08431 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 -997.46872 229.36920 -1226.83793 277.79503 DYNA PROP> 21.08948 -995.47591 236.44143 1.99282 418.66410 DYNA INTERN> 82.37523 120.41638 0.00000 29.43727 43.95629 DYNA EXTERN> -171.47441 -1185.62134 0.00000 -145.92735 0.00000 DYNA PRESS> 0.00000 -279.10940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46872 229.36920 -1226.83793 277.79503 DYNA PROP> 21.08948 -994.98673 236.44143 2.48199 418.66410 DYNA INTERN> 82.37523 120.41638 0.00000 29.43727 43.95629 DYNA EXTERN> -171.47441 -1185.62134 0.00000 -145.92735 0.00000 DYNA PRESS> 0.00000 -279.10940 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 -998.27082 259.49021 -1257.76103 314.27537 DYNA PROP> 20.22110 -995.49762 265.74274 2.77320 32.50394 DYNA INTERN> 78.79848 98.31456 0.00000 37.68254 32.16374 DYNA EXTERN> -177.85109 -1184.23926 0.00000 -142.63001 0.00000 DYNA PRESS> 0.00000 -21.66929 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 -997.88985 253.66174 -1251.55159 307.21635 DYNA PROP> 19.56618 -995.51142 260.21232 2.37843 217.03326 DYNA INTERN> 67.83882 115.36621 0.00000 44.43511 28.00420 DYNA EXTERN> -181.29308 -1181.55330 0.00000 -144.34955 0.00000 DYNA PRESS> 0.00000 -144.68884 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> 646600 1293.20000 -997.88985 253.66174 -1251.55159 307.21635 DYNA PROP> 19.56618 -995.92164 260.21232 1.96821 217.03326 DYNA INTERN> 67.83882 115.36621 0.00000 44.43511 28.00420 DYNA EXTERN> -181.29308 -1181.55330 0.00000 -144.34955 0.00000 DYNA PRESS> 0.00000 -144.68884 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 -997.71411 225.55274 -1223.26684 273.17280 DYNA PROP> 20.78124 -995.62344 232.42400 2.09066 -120.87523 DYNA INTERN> 76.09205 109.58498 0.00000 46.11887 32.09775 DYNA EXTERN> -158.97603 -1182.40865 0.00000 -145.77582 0.00000 DYNA PRESS> 0.00000 80.58349 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 -997.67823 237.45532 -1235.13355 287.58834 DYNA PROP> 21.28059 -995.62647 244.41433 2.05176 322.60785 DYNA INTERN> 74.62794 105.39164 0.00000 41.89038 37.09728 DYNA EXTERN> -182.76159 -1160.36925 0.00000 -151.00994 0.00000 DYNA PRESS> 0.00000 -215.07190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67823 237.45532 -1235.13355 287.58834 DYNA PROP> 21.28059 -994.22082 244.41433 3.45742 322.60785 DYNA INTERN> 74.62794 105.39164 0.00000 41.89038 37.09728 DYNA EXTERN> -182.76159 -1160.36925 0.00000 -151.00994 0.00000 DYNA PRESS> 0.00000 -215.07190 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 -997.84126 238.89396 -1236.73522 289.33071 DYNA PROP> 20.69947 -995.65685 245.64327 2.18441 202.13897 DYNA INTERN> 71.34918 110.97405 0.00000 41.97986 30.63877 DYNA EXTERN> -176.11537 -1164.89140 0.00000 -150.67031 0.00000 DYNA PRESS> 0.00000 -134.75931 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 -998.09475 243.03230 -1241.12706 294.34276 DYNA PROP> 20.24295 -995.56647 249.41077 2.52828 410.58427 DYNA INTERN> 78.10285 109.20870 0.00000 39.83266 31.70701 DYNA EXTERN> -177.84224 -1174.25254 0.00000 -147.88349 0.00000 DYNA PRESS> 0.00000 -273.72285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.82551 242.01940 -1239.84491 293.11601 AVER PROP> 20.69295 -995.57896 248.75916 2.24655 274.75699 AVER INTERN> 77.61836 112.68566 0.00000 38.02084 35.05158 AVER EXTERN> -177.41389 -1177.25410 0.00000 -148.55337 0.00000 AVER PRESS> 0.00000 -183.17133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1294.00000 0.35710 8.57021 8.76431 10.37961 FLUC PROP> 0.59763 0.08080 8.38298 0.38406 229.78363 FLUC INTERN> 5.93482 7.36090 0.00000 4.48683 4.27317 FLUC EXTERN> 7.43620 8.69251 0.00000 3.19363 0.00000 FLUC PRESS> 0.00000 153.18909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.30321086E-06 -3.30321086E-06 E AT STEP 0 : -995.57731 -995.57731 CORR. COEFFICIENT : -1.18009282E-02 -1.18009282E-02 VELOCITIES HAVE BEEN SCALED - 1.04198 OLD TEMPERATURE - 294.3428 NEW TEMPERATURE - 319.5756 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.5801398 VELOCITY : 3.73290112E-14 -3.08090227E-14 -1.66881453E-03 ANGULAR MOMENTUM : -202.22675 -301.60381 -7.34390753E-11 KINETIC ENERGY : 4.89755087E-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> 647000 1294.00000 -977.50043 263.62663 -1241.12706 319.28509 DYNA PROP> 20.24295 -975.37659 270.01081 2.12384 413.05975 DYNA INTERN> 78.10285 109.20870 0.00000 39.83266 31.70701 DYNA EXTERN> -177.84224 -1174.25254 0.00000 -147.88349 0.00000 DYNA PRESS> 0.00000 -275.37317 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 -976.48957 256.00323 -1232.49280 310.05219 DYNA PROP> 22.28417 -974.55684 263.44642 1.93274 392.89260 DYNA INTERN> 82.73273 119.01759 0.00000 44.93565 33.33816 DYNA EXTERN> -176.05875 -1192.64796 0.00000 -143.81024 0.00000 DYNA PRESS> 0.00000 -261.92840 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 -977.78516 267.99671 -1245.78186 324.57780 DYNA PROP> 20.47568 -974.39985 274.25472 3.38530 33.17911 DYNA INTERN> 75.75541 109.24178 0.00000 38.11846 29.43228 DYNA EXTERN> -176.11817 -1181.96516 0.00000 -140.24645 0.00000 DYNA PRESS> 0.00000 -22.11941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97406 OLD TEMPERATURE - 324.5778 NEW TEMPERATURE - 307.9560 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.5802086 VELOCITY : -4.62401756E-15 -4.11760670E-15 -8.86984552E-05 ANGULAR MOMENTUM : -34.880772 127.65051 1.03045203E-10 KINETIC ENERGY : 1.38355020E-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> 647200 1294.40000 -991.56376 254.21810 -1245.78186 307.89018 DYNA PROP> 20.47568 -989.47965 260.47250 2.08411 31.53790 DYNA INTERN> 75.75541 109.24178 0.00000 38.11846 29.43228 DYNA EXTERN> -176.11817 -1181.96516 0.00000 -140.24645 0.00000 DYNA PRESS> 0.00000 -21.02527 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 -990.74565 245.14541 -1235.89106 296.90200 DYNA PROP> 21.12950 -988.61009 252.13437 2.13556 425.66580 DYNA INTERN> 77.32674 113.48595 0.00000 42.34119 35.57051 DYNA EXTERN> -186.76469 -1170.71049 0.00000 -147.14028 0.00000 DYNA PRESS> 0.00000 -283.77720 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 -990.70557 252.13817 -1242.84374 305.37112 DYNA PROP> 20.44598 -988.56983 259.09532 2.13574 134.76394 DYNA INTERN> 77.90515 109.90122 0.00000 46.33342 34.50101 DYNA EXTERN> -187.05628 -1177.97100 0.00000 -146.45726 0.00000 DYNA PRESS> 0.00000 -89.84263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.70557 252.13817 -1242.84374 305.37112 DYNA PROP> 20.44598 -987.88658 259.09532 2.81898 134.76394 DYNA INTERN> 77.90515 109.90122 0.00000 46.33342 34.50101 DYNA EXTERN> -187.05628 -1177.97100 0.00000 -146.45726 0.00000 DYNA PRESS> 0.00000 -89.84263 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 -990.77898 247.46038 -1238.23936 299.70573 DYNA PROP> 20.94131 -988.66236 254.49722 2.11662 225.45365 DYNA INTERN> 80.19429 109.27012 0.00000 44.89190 41.67060 DYNA EXTERN> -190.45866 -1173.21243 0.00000 -150.59518 0.00000 DYNA PRESS> 0.00000 -150.30244 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 -990.54748 230.69767 -1221.24515 279.40397 DYNA PROP> 21.79569 -988.55114 238.09744 1.99635 492.89376 DYNA INTERN> 86.39248 120.74089 0.00000 41.53929 35.49485 DYNA EXTERN> -168.20223 -1187.51923 0.00000 -149.69120 0.00000 DYNA PRESS> 0.00000 -328.59584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98191 OLD TEMPERATURE - 279.4040 NEW TEMPERATURE - 269.3881 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6035783 VELOCITY : 6.11746084E-16 4.50330977E-15 -3.54988392E-03 ANGULAR MOMENTUM : -124.07293 247.15391 -2.56384403E-10 KINETIC ENERGY : 2.21610898E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08709 222.15806 -1221.24515 269.06142 DYNA PROP> 21.79569 -996.62184 229.55522 2.46525 491.70403 DYNA INTERN> 86.39248 120.74089 0.00000 41.53929 35.49485 DYNA EXTERN> -168.20223 -1187.51923 0.00000 -149.69120 0.00000 DYNA PRESS> 0.00000 -327.80268 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 -1000.16497 246.79481 -1246.95978 298.89964 DYNA PROP> 20.08481 -997.20790 253.23307 2.95706 45.05507 DYNA INTERN> 65.52626 111.76374 0.00000 36.35643 36.52767 DYNA EXTERN> -169.31024 -1178.31833 0.00000 -149.50530 0.00000 DYNA PRESS> 0.00000 -30.03671 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 -999.55597 248.92405 -1248.48002 301.47841 DYNA PROP> 20.83782 -997.25632 255.72283 2.29966 296.97939 DYNA INTERN> 76.30649 104.56158 0.00000 33.85091 36.42153 DYNA EXTERN> -176.92759 -1171.54926 0.00000 -151.14368 0.00000 DYNA PRESS> 0.00000 -197.98626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.55597 248.92405 -1248.48002 301.47841 DYNA PROP> 20.83782 -997.85370 255.72283 1.70227 296.97939 DYNA INTERN> 76.30649 104.56158 0.00000 33.85091 36.42153 DYNA EXTERN> -176.92759 -1171.54926 0.00000 -151.14368 0.00000 DYNA PRESS> 0.00000 -197.98626 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 -999.53803 234.78606 -1234.32409 284.35552 DYNA PROP> 21.07564 -997.38342 241.73756 2.15461 185.70076 DYNA INTERN> 80.30271 117.30262 0.00000 33.26426 31.63968 DYNA EXTERN> -181.48200 -1161.13843 0.00000 -154.21294 0.00000 DYNA PRESS> 0.00000 -123.80050 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 -999.58952 248.38470 -1247.97422 300.82519 DYNA PROP> 21.05508 -997.21826 255.25875 2.37126 146.99279 DYNA INTERN> 77.82580 109.32792 0.00000 37.80627 30.80710 DYNA EXTERN> -178.13678 -1173.40224 0.00000 -152.20228 0.00000 DYNA PRESS> 0.00000 -97.99519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.54233 247.13544 -1238.67776 299.31218 AVER PROP> 21.12268 -989.22918 254.07281 2.31314 246.88136 AVER INTERN> 81.29482 111.44667 0.00000 38.56174 35.64876 AVER EXTERN> -177.64093 -1179.87719 0.00000 -148.11163 0.00000 AVER PRESS> 0.00000 -164.58757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1296.00000 8.31281 9.32587 9.23972 11.29481 FLUC PROP> 0.56446 8.32379 9.18054 0.34297 245.08602 FLUC INTERN> 5.63664 7.03347 0.00000 4.78188 4.56319 FLUC EXTERN> 8.96397 8.04008 0.00000 3.83140 0.00000 FLUC PRESS> 0.00000 163.39068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.60295714E-02 -2.60295714E-02 E AT STEP 0 : -976.20138 -976.20138 CORR. COEFFICIENT : -0.90272388 -0.90272388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.58952 248.38470 -1247.97422 300.82519 DYNA PROP> 21.05508 -994.92858 255.25875 4.66094 146.99279 DYNA INTERN> 77.82580 109.32792 0.00000 37.80627 30.80710 DYNA EXTERN> -178.13678 -1173.40224 0.00000 -152.20228 0.00000 DYNA PRESS> 0.00000 -97.99519 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 -999.23034 238.93897 -1238.16931 289.38522 DYNA PROP> 21.53333 -997.11586 246.01262 2.11448 -14.70291 DYNA INTERN> 94.13348 114.56621 0.00000 32.06082 35.13277 DYNA EXTERN> -183.25992 -1184.57497 0.00000 -146.22770 0.00000 DYNA PRESS> 0.00000 9.80194 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 -999.87309 258.00833 -1257.88143 312.48063 DYNA PROP> 19.91847 -996.93467 264.31293 2.93842 337.60508 DYNA INTERN> 74.38727 102.73600 0.00000 35.70028 29.17919 DYNA EXTERN> -176.80071 -1178.54015 0.00000 -144.54331 0.00000 DYNA PRESS> 0.00000 -225.07005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.87309 258.00833 -1257.88143 312.48063 DYNA PROP> 19.91847 -995.28866 264.31293 4.58444 337.60508 DYNA INTERN> 74.38727 102.73600 0.00000 35.70028 29.17919 DYNA EXTERN> -176.80071 -1178.54015 0.00000 -144.54331 0.00000 DYNA PRESS> 0.00000 -225.07005 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 -999.28523 246.04799 -1245.33322 297.99513 DYNA PROP> 21.40335 -996.98262 252.92591 2.30261 687.86107 DYNA INTERN> 86.01918 106.28608 0.00000 38.91873 37.47769 DYNA EXTERN> -188.37975 -1182.09485 0.00000 -143.56030 0.00000 DYNA PRESS> 0.00000 -458.57405 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 -999.67759 248.65345 -1248.33104 301.15068 DYNA PROP> 20.64728 -996.98051 255.32269 2.69708 -15.95210 DYNA INTERN> 85.23720 104.28254 0.00000 40.02471 31.62985 DYNA EXTERN> -181.93639 -1182.64298 0.00000 -144.92598 0.00000 DYNA PRESS> 0.00000 10.63473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.67759 248.65345 -1248.33104 301.15068 DYNA PROP> 20.64728 -994.28835 255.32269 5.38924 -15.95210 DYNA INTERN> 85.23720 104.28254 0.00000 40.02471 31.62985 DYNA EXTERN> -181.93639 -1182.64298 0.00000 -144.92598 0.00000 DYNA PRESS> 0.00000 10.63473 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 -999.30378 229.17574 -1228.47952 277.56072 DYNA PROP> 21.31087 -997.13698 236.30973 2.16680 114.08179 DYNA INTERN> 78.31433 129.80641 0.00000 35.54009 34.65418 DYNA EXTERN> -173.28773 -1182.73120 0.00000 -150.77559 0.00000 DYNA PRESS> 0.00000 -76.05452 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 -999.92107 257.86267 -1257.78374 312.30421 DYNA PROP> 20.32861 -997.14966 264.31281 2.77141 17.79365 DYNA INTERN> 77.76212 92.85231 0.00000 43.21889 30.33563 DYNA EXTERN> -165.53086 -1186.20160 0.00000 -150.22023 0.00000 DYNA PRESS> 0.00000 -11.86244 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> 648600 1297.20000 -999.92107 257.86267 -1257.78374 312.30421 DYNA PROP> 20.32861 -997.29322 264.31281 2.62785 17.79365 DYNA INTERN> 77.76212 92.85231 0.00000 43.21889 30.33563 DYNA EXTERN> -165.53086 -1186.20160 0.00000 -150.22023 0.00000 DYNA PRESS> 0.00000 -11.86244 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 -999.63016 242.08635 -1241.71651 293.19710 DYNA PROP> 20.94714 -997.24904 248.76865 2.38112 588.83054 DYNA INTERN> 91.69557 92.60148 0.00000 45.33347 27.23547 DYNA EXTERN> -177.88099 -1166.57823 0.00000 -154.12329 0.00000 DYNA PRESS> 0.00000 -392.55369 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 -999.90739 240.71007 -1240.61746 291.53025 DYNA PROP> 21.31782 -997.24972 247.18041 2.65766 307.89383 DYNA INTERN> 81.68778 101.93073 0.00000 42.88411 34.97130 DYNA EXTERN> -175.63658 -1172.81608 0.00000 -153.63871 0.00000 DYNA PRESS> 0.00000 -205.26255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.90739 240.71007 -1240.61746 291.53025 DYNA PROP> 21.31782 -996.66904 247.18041 3.23834 307.89383 DYNA INTERN> 81.68778 101.93073 0.00000 42.88411 34.97130 DYNA EXTERN> -175.63658 -1172.81608 0.00000 -153.63871 0.00000 DYNA PRESS> 0.00000 -205.26255 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 -999.04452 236.79202 -1235.83654 286.78499 DYNA PROP> 21.48273 -997.21097 243.74483 1.83356 692.77756 DYNA INTERN> 82.26535 101.19701 0.00000 38.92887 38.99160 DYNA EXTERN> -177.43728 -1169.65802 0.00000 -150.12407 0.00000 DYNA PRESS> 0.00000 -461.85171 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 -999.65963 252.25733 -1251.91696 305.51544 DYNA PROP> 19.78732 -997.16233 258.55016 2.49729 104.96366 DYNA INTERN> 77.56885 108.34623 0.00000 33.74557 25.76292 DYNA EXTERN> -169.00603 -1175.76958 0.00000 -152.56491 0.00000 DYNA PRESS> 0.00000 -69.97577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.42623 244.33948 -1243.76571 295.92592 AVER PROP> 20.98386 -997.14721 251.17882 2.27902 244.85664 AVER INTERN> 79.77073 109.47204 0.00000 37.81199 34.87348 AVER EXTERN> -177.29516 -1179.38597 0.00000 -149.01283 0.00000 AVER PRESS> 0.00000 -163.23776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1298.00000 0.42497 8.68047 8.94628 10.51314 FLUC PROP> 0.74023 0.10878 8.41748 0.45499 266.89818 FLUC INTERN> 6.48484 6.90752 0.00000 4.47588 4.25333 FLUC EXTERN> 7.28375 6.04878 0.00000 3.62408 0.00000 FLUC PRESS> 0.00000 177.93212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68972619E-04 -1.68972619E-04 E AT STEP 0 : -997.06264 -997.06264 CORR. COEFFICIENT : -0.44842428 -0.44842428 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65963 252.25733 -1251.91696 305.51544 DYNA PROP> 19.78732 -998.13420 258.55016 1.52543 104.96366 DYNA INTERN> 77.56885 108.34623 0.00000 33.74557 25.76292 DYNA EXTERN> -169.00603 -1175.76958 0.00000 -152.56491 0.00000 DYNA PRESS> 0.00000 -69.97577 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 -999.90712 246.09421 -1246.00133 298.05112 DYNA PROP> 19.44770 -997.23398 252.24166 2.67314 476.11445 DYNA INTERN> 69.70986 113.40291 0.00000 37.01678 33.94333 DYNA EXTERN> -178.94858 -1168.30762 0.00000 -152.81802 0.00000 DYNA PRESS> 0.00000 -317.40963 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 -999.49299 244.16019 -1243.65318 295.70878 DYNA PROP> 20.73770 -997.24153 250.76547 2.25145 299.03809 DYNA INTERN> 79.51931 110.38920 0.00000 33.14555 32.71852 DYNA EXTERN> -173.51153 -1176.00915 0.00000 -149.90508 0.00000 DYNA PRESS> 0.00000 -199.35873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.49299 244.16019 -1243.65318 295.70878 DYNA PROP> 20.73770 -996.79931 250.76547 2.69368 299.03809 DYNA INTERN> 79.51931 110.38920 0.00000 33.14555 32.71852 DYNA EXTERN> -173.51153 -1176.00915 0.00000 -149.90508 0.00000 DYNA PRESS> 0.00000 -199.35873 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 -999.45132 244.13610 -1243.58742 295.67960 DYNA PROP> 20.66675 -997.12527 250.73916 2.32605 37.23818 DYNA INTERN> 72.30481 116.02480 0.00000 41.22651 42.15431 DYNA EXTERN> -187.95080 -1175.58731 0.00000 -151.75973 0.00000 DYNA PRESS> 0.00000 -24.82545 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 -999.33894 242.89265 -1242.23159 294.17363 DYNA PROP> 21.05596 -997.18452 249.59456 2.15442 244.94341 DYNA INTERN> 77.40331 113.36503 0.00000 40.23997 34.63280 DYNA EXTERN> -182.37085 -1180.43745 0.00000 -145.06440 0.00000 DYNA PRESS> 0.00000 -163.29561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.33894 242.89265 -1242.23159 294.17363 DYNA PROP> 21.05596 -999.36416 249.59456 -0.02523 244.94341 DYNA INTERN> 77.40331 113.36503 0.00000 40.23997 34.63280 DYNA EXTERN> -182.37085 -1180.43745 0.00000 -145.06440 0.00000 DYNA PRESS> 0.00000 -163.29561 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 -999.58193 250.46168 -1250.04361 303.34068 DYNA PROP> 20.34724 -997.03687 256.94319 2.54506 48.63911 DYNA INTERN> 73.41130 106.18932 0.00000 32.54179 33.89494 DYNA EXTERN> -169.21284 -1181.61353 0.00000 -145.25457 0.00000 DYNA PRESS> 0.00000 -32.42607 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 -999.38263 251.57374 -1250.95637 304.68752 DYNA PROP> 20.97215 -997.18863 258.40821 2.19401 425.65085 DYNA INTERN> 80.54179 114.06444 0.00000 33.58390 35.04579 DYNA EXTERN> -189.54161 -1175.93341 0.00000 -148.71728 0.00000 DYNA PRESS> 0.00000 -283.76723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.38263 251.57374 -1250.95637 304.68752 DYNA PROP> 20.97215 -995.78150 258.40821 3.60114 425.65085 DYNA INTERN> 80.54179 114.06444 0.00000 33.58390 35.04579 DYNA EXTERN> -189.54161 -1175.93341 0.00000 -148.71728 0.00000 DYNA PRESS> 0.00000 -283.76723 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 -999.55354 254.60114 -1254.15468 308.35409 DYNA PROP> 21.36922 -997.16895 261.53599 2.38458 203.06023 DYNA INTERN> 87.72430 95.45959 0.00000 30.13765 37.71418 DYNA EXTERN> -178.54410 -1177.60306 0.00000 -149.04323 0.00000 DYNA PRESS> 0.00000 -135.37348 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 -999.14978 232.65871 -1231.80850 281.77904 DYNA PROP> 22.00902 -997.12343 240.00747 2.02635 656.78228 DYNA INTERN> 85.12936 103.50214 0.00000 50.08653 36.55405 DYNA EXTERN> -181.38244 -1174.41608 0.00000 -151.28205 0.00000 DYNA PRESS> 0.00000 -437.85485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14978 232.65871 -1231.80850 281.77904 DYNA PROP> 22.00902 -997.22018 240.00747 1.92961 656.78228 DYNA INTERN> 85.12936 103.50214 0.00000 50.08653 36.55405 DYNA EXTERN> -181.38244 -1174.41608 0.00000 -151.28205 0.00000 DYNA PRESS> 0.00000 -437.85485 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 -999.24644 248.01033 -1247.25678 300.37179 DYNA PROP> 21.71493 -997.10231 255.32005 2.14413 165.82564 DYNA INTERN> 84.56461 104.25652 0.00000 35.93520 40.49510 DYNA EXTERN> -174.29411 -1189.77251 0.00000 -148.44158 0.00000 DYNA PRESS> 0.00000 -110.55043 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 -999.16809 247.82169 -1246.98977 300.14331 DYNA PROP> 21.17081 -997.13811 255.07466 2.02998 251.13425 DYNA INTERN> 83.94230 108.80539 0.00000 38.17614 33.89061 DYNA EXTERN> -183.29318 -1180.34502 0.00000 -148.16600 0.00000 DYNA PRESS> 0.00000 -167.42283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.43171 244.62814 -1244.05985 296.27553 AVER PROP> 20.90435 -997.16482 251.43008 2.26689 249.96200 AVER INTERN> 79.22744 111.04756 0.00000 37.03077 36.23838 AVER EXTERN> -176.61862 -1181.57953 0.00000 -149.40585 0.00000 AVER PRESS> 0.00000 -166.64133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1300.00000 0.33483 8.22267 8.43071 9.95869 FLUC PROP> 0.66356 0.06330 8.07070 0.36634 294.78584 FLUC INTERN> 6.32239 7.43256 0.00000 4.48687 3.83563 FLUC EXTERN> 7.16373 7.42926 0.00000 2.50543 0.00000 FLUC PRESS> 0.00000 196.52389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22960848E-04 1.22960848E-04 E AT STEP 0 : -997.22636 -997.22636 CORR. COEFFICIENT : 0.56074584 0.56074584 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.16809 247.82169 -1246.98977 300.14331 DYNA PROP> 21.17081 -997.14999 255.07466 2.01810 251.13425 DYNA INTERN> 83.94230 108.80539 0.00000 38.17614 33.89061 DYNA EXTERN> -183.29318 -1180.34502 0.00000 -148.16600 0.00000 DYNA PRESS> 0.00000 -167.42283 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 -999.38041 249.28910 -1248.66951 301.92053 DYNA PROP> 21.31563 -997.17696 256.47629 2.20345 186.68314 DYNA INTERN> 81.10474 110.80011 0.00000 32.69174 42.49477 DYNA EXTERN> -187.00586 -1178.67857 0.00000 -150.07644 0.00000 DYNA PRESS> 0.00000 -124.45542 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 -999.04292 241.87248 -1240.91540 292.93807 DYNA PROP> 21.83253 -997.16519 249.33362 1.87773 -34.14513 DYNA INTERN> 86.66387 114.35937 0.00000 35.02097 35.93090 DYNA EXTERN> -178.04048 -1184.50522 0.00000 -150.34481 0.00000 DYNA PRESS> 0.00000 22.76342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650200 1300.40000 -999.04292 241.87248 -1240.91540 292.93807 DYNA PROP> 21.83253 -995.11738 249.33362 3.92554 -34.14513 DYNA INTERN> 86.66387 114.35937 0.00000 35.02097 35.93090 DYNA EXTERN> -178.04048 -1184.50522 0.00000 -150.34481 0.00000 DYNA PRESS> 0.00000 22.76342 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 -998.92531 226.66302 -1225.58832 274.51749 DYNA PROP> 22.17906 -997.18909 234.37427 1.73622 124.18726 DYNA INTERN> 81.85865 108.21519 0.00000 46.38160 40.43345 DYNA EXTERN> -169.76550 -1182.19105 0.00000 -150.52066 0.00000 DYNA PRESS> 0.00000 -82.79151 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 -999.10201 226.41902 -1225.52103 274.22198 DYNA PROP> 22.12420 -997.05726 233.97821 2.04475 197.92997 DYNA INTERN> 84.22061 121.91236 0.00000 43.48531 35.49991 DYNA EXTERN> -171.86752 -1189.73883 0.00000 -149.03286 0.00000 DYNA PRESS> 0.00000 -131.95332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.10201 226.41902 -1225.52103 274.22198 DYNA PROP> 22.12420 -992.49165 233.97821 6.61036 197.92997 DYNA INTERN> 84.22061 121.91236 0.00000 43.48531 35.49991 DYNA EXTERN> -171.86752 -1189.73883 0.00000 -149.03286 0.00000 DYNA PRESS> 0.00000 -131.95332 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 -999.99873 259.42478 -1259.42350 314.19612 DYNA PROP> 20.19012 -997.04622 266.03009 2.95251 259.20532 DYNA INTERN> 75.00793 106.44022 0.00000 41.47944 32.47349 DYNA EXTERN> -177.99156 -1190.92754 0.00000 -145.90549 0.00000 DYNA PRESS> 0.00000 -172.80354 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 -999.14789 235.69300 -1234.84089 285.45394 DYNA PROP> 21.80342 -997.12465 243.04191 2.02324 491.05930 DYNA INTERN> 85.94185 106.55907 0.00000 37.90146 37.06648 DYNA EXTERN> -169.78842 -1190.02023 0.00000 -142.50110 0.00000 DYNA PRESS> 0.00000 -327.37287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99236 OLD TEMPERATURE - 285.4539 NEW TEMPERATURE - 281.1069 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.1518065 VELOCITY : 6.08799097E-14 2.78214417E-14 -1.50208168E-02 ANGULAR MOMENTUM : -81.356175 -13.392546 -6.96457798E-11 KINETIC ENERGY : 0.39678012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.15228 231.68860 -1234.84089 280.60411 DYNA PROP> 21.80342 -1000.70109 239.03677 2.45119 490.65235 DYNA INTERN> 85.94185 106.55907 0.00000 37.90146 37.06648 DYNA EXTERN> -169.78842 -1190.02023 0.00000 -142.50110 0.00000 DYNA PRESS> 0.00000 -327.10157 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 -1003.04615 232.56872 -1235.61487 281.67004 DYNA PROP> 21.60401 -1001.23315 239.88123 1.81300 585.75154 DYNA INTERN> 81.08779 113.39620 0.00000 42.63500 39.45744 DYNA EXTERN> -179.69626 -1186.01447 0.00000 -146.48056 0.00000 DYNA PRESS> 0.00000 -390.50103 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 -1003.53565 227.08144 -1230.61710 275.02426 DYNA PROP> 21.13779 -1001.10813 233.84069 2.42753 211.13159 DYNA INTERN> 80.75543 109.43573 0.00000 43.11993 45.35903 DYNA EXTERN> -165.16443 -1201.21201 0.00000 -142.91078 0.00000 DYNA PRESS> 0.00000 -140.75439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.53565 227.08144 -1230.61710 275.02426 DYNA PROP> 21.13779 -1000.49956 233.84069 3.03610 211.13159 DYNA INTERN> 80.75543 109.43573 0.00000 43.11993 45.35903 DYNA EXTERN> -165.16443 -1201.21201 0.00000 -142.91078 0.00000 DYNA PRESS> 0.00000 -140.75439 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 -1003.33808 245.20423 -1248.54231 296.97324 DYNA PROP> 21.20184 -1001.20577 252.26382 2.13231 397.48244 DYNA INTERN> 83.69896 102.53702 0.00000 32.71926 29.59152 DYNA EXTERN> -167.66225 -1187.03107 0.00000 -142.39576 0.00000 DYNA PRESS> 0.00000 -264.98829 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 -1003.60419 250.19906 -1253.80325 303.02261 DYNA PROP> 20.51676 -1001.20342 256.72608 2.40077 13.48673 DYNA INTERN> 78.39416 111.28354 0.00000 33.87596 33.53925 DYNA EXTERN> -185.50970 -1179.05397 0.00000 -146.33248 0.00000 DYNA PRESS> 0.00000 -8.99116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.08398 244.05461 -1245.13860 295.58091 AVER PROP> 21.15745 -998.75006 251.05451 2.33392 240.24994 AVER INTERN> 81.49367 111.23506 0.00000 36.04148 35.17055 AVER EXTERN> -176.48697 -1185.72211 0.00000 -146.87028 0.00000 AVER PRESS> 0.00000 -160.16662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1302.00000 1.97502 9.02684 9.25483 10.93265 FLUC PROP> 0.66405 1.98796 8.85487 0.38229 250.74965 FLUC INTERN> 6.18504 8.07530 0.00000 4.77334 4.51704 FLUC EXTERN> 6.56613 7.61947 0.00000 3.16759 0.00000 FLUC PRESS> 0.00000 167.16643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.79399917E-03 -5.79399917E-03 E AT STEP 0 : -995.85016 -995.85016 CORR. COEFFICIENT : -0.84135757 -0.84135757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.60419 250.19906 -1253.80325 303.02261 DYNA PROP> 20.51676 -1001.10745 256.72608 2.49674 13.48673 DYNA INTERN> 78.39416 111.28354 0.00000 33.87596 33.53925 DYNA EXTERN> -185.50970 -1179.05397 0.00000 -146.33248 0.00000 DYNA PRESS> 0.00000 -8.99116 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 -1003.57669 250.23140 -1253.80809 303.06178 DYNA PROP> 20.44836 -1001.26434 256.76390 2.31235 323.98118 DYNA INTERN> 72.85559 110.80562 0.00000 39.98122 38.72415 DYNA EXTERN> -184.18710 -1182.36519 0.00000 -149.62237 0.00000 DYNA PRESS> 0.00000 -215.98745 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 -1003.07047 231.89521 -1234.96568 280.85434 DYNA PROP> 21.69914 -1001.29202 238.97117 1.77845 494.74394 DYNA INTERN> 83.16055 110.08593 0.00000 35.02574 37.54941 DYNA EXTERN> -183.60687 -1168.28859 0.00000 -148.89186 0.00000 DYNA PRESS> 0.00000 -329.82929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.07047 231.89521 -1234.96568 280.85434 DYNA PROP> 21.69914 -1001.17648 238.97117 1.89399 494.74394 DYNA INTERN> 83.16055 110.08593 0.00000 35.02574 37.54941 DYNA EXTERN> -183.60687 -1168.28859 0.00000 -148.89186 0.00000 DYNA PRESS> 0.00000 -329.82929 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 -1003.49645 256.97803 -1260.47448 311.23280 DYNA PROP> 20.83024 -1001.16264 263.65643 2.33381 503.02954 DYNA INTERN> 79.88180 100.97452 0.00000 34.97597 35.25974 DYNA EXTERN> -179.45258 -1185.41726 0.00000 -146.69666 0.00000 DYNA PRESS> 0.00000 -335.35302 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 -1002.71451 247.49036 -1250.20488 299.74203 DYNA PROP> 21.28708 -1001.11530 254.78286 1.59921 230.19571 DYNA INTERN> 87.51131 120.71661 0.00000 30.62077 32.43690 DYNA EXTERN> -184.67533 -1191.40974 0.00000 -145.40540 0.00000 DYNA PRESS> 0.00000 -153.46381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.71451 247.49036 -1250.20488 299.74203 DYNA PROP> 21.28708 -999.25834 254.78286 3.45618 230.19571 DYNA INTERN> 87.51131 120.71661 0.00000 30.62077 32.43690 DYNA EXTERN> -184.67533 -1191.40974 0.00000 -145.40540 0.00000 DYNA PRESS> 0.00000 -153.46381 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 -1003.60627 247.67490 -1251.28117 299.96554 DYNA PROP> 19.66081 -1001.13390 253.78038 2.47237 242.43824 DYNA INTERN> 77.11957 114.34182 0.00000 33.44973 37.73141 DYNA EXTERN> -183.66658 -1183.91050 0.00000 -146.34662 0.00000 DYNA PRESS> 0.00000 -161.62549 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 -1002.94662 233.48741 -1236.43403 282.78270 DYNA PROP> 21.16380 -1001.31574 240.53085 1.63089 562.73700 DYNA INTERN> 84.07972 118.58015 0.00000 34.26999 30.44353 DYNA EXTERN> -171.35241 -1182.26351 0.00000 -150.19151 0.00000 DYNA PRESS> 0.00000 -375.15800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.94662 233.48741 -1236.43403 282.78270 DYNA PROP> 21.16380 -1001.13159 240.53085 1.81504 562.73700 DYNA INTERN> 84.07972 118.58015 0.00000 34.26999 30.44353 DYNA EXTERN> -171.35241 -1182.26351 0.00000 -150.19151 0.00000 DYNA PRESS> 0.00000 -375.15800 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 -1003.47593 234.42824 -1237.90417 283.92216 DYNA PROP> 20.07645 -1001.29832 240.79660 2.17761 58.19497 DYNA INTERN> 71.24215 119.48258 0.00000 40.09484 40.33684 DYNA EXTERN> -185.93210 -1168.07332 0.00000 -155.05517 0.00000 DYNA PRESS> 0.00000 -38.79664 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 -1003.56839 256.41086 -1259.97925 310.54588 DYNA PROP> 20.04900 -1001.16077 262.45042 2.40762 629.32283 DYNA INTERN> 80.23762 109.26490 0.00000 34.82333 27.97229 DYNA EXTERN> -183.92589 -1173.76917 0.00000 -154.58233 0.00000 DYNA PRESS> 0.00000 -419.54855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.56839 256.41086 -1259.97925 310.54588 DYNA PROP> 20.04900 -1001.30493 262.45042 2.26346 629.32283 DYNA INTERN> 80.23762 109.26490 0.00000 34.82333 27.97229 DYNA EXTERN> -183.92589 -1173.76917 0.00000 -154.58233 0.00000 DYNA PRESS> 0.00000 -419.54855 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 -1003.39685 245.91317 -1249.31002 297.83186 DYNA PROP> 19.67001 -1001.14411 252.19004 2.25274 694.97289 DYNA INTERN> 72.33868 110.83344 0.00000 39.51518 36.15047 DYNA EXTERN> -178.30539 -1179.88593 0.00000 -149.95646 0.00000 DYNA PRESS> 0.00000 -463.31526 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 -1003.08361 254.74050 -1257.82411 308.52287 DYNA PROP> 20.34448 -1001.06640 261.23785 2.01720 35.80114 DYNA INTERN> 73.51232 90.11199 0.00000 46.25892 41.03590 DYNA EXTERN> -181.36261 -1178.55090 0.00000 -148.82972 0.00000 DYNA PRESS> 0.00000 -23.86743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.37369 243.77369 -1247.14738 295.24068 AVER PROP> 20.38329 -1001.19696 250.30409 2.17673 259.82621 AVER INTERN> 77.11042 114.46197 0.00000 37.35848 34.91690 AVER EXTERN> -179.38236 -1182.33663 0.00000 -149.27616 0.00000 AVER PRESS> 0.00000 -173.21747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1304.00000 0.30937 8.32431 8.48196 10.08178 FLUC PROP> 0.58564 0.08132 8.17654 0.32524 281.69661 FLUC INTERN> 5.84078 7.17312 0.00000 4.37982 3.66383 FLUC EXTERN> 7.45953 8.12023 0.00000 3.28636 0.00000 FLUC PRESS> 0.00000 187.79774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.83560259E-05 8.83560259E-05 E AT STEP 0 : -1001.2412 -1001.2412 CORR. COEFFICIENT : 0.31367018 0.31367018 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.08361 254.74050 -1257.82411 308.52287 DYNA PROP> 20.34448 -1000.31864 261.23785 2.76496 35.80114 DYNA INTERN> 73.51232 90.11199 0.00000 46.25892 41.03590 DYNA EXTERN> -181.36261 -1178.55090 0.00000 -148.82972 0.00000 DYNA PRESS> 0.00000 -23.86743 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 -1003.16013 249.11364 -1252.27377 301.70803 DYNA PROP> 20.02577 -1001.07859 255.60290 2.08154 -54.87688 DYNA INTERN> 80.72750 107.54340 0.00000 37.73898 42.65891 DYNA EXTERN> -175.66491 -1196.83488 0.00000 -148.44276 0.00000 DYNA PRESS> 0.00000 36.58459 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 -1003.80339 251.24410 -1255.04750 304.28829 DYNA PROP> 19.33514 -1001.09479 257.20180 2.70860 333.13808 DYNA INTERN> 65.97543 110.08129 0.00000 35.75287 40.00175 DYNA EXTERN> -183.83134 -1174.07315 0.00000 -148.95436 0.00000 DYNA PRESS> 0.00000 -222.09206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.80339 251.24410 -1255.04750 304.28829 DYNA PROP> 19.33514 -1001.98370 257.20180 1.81969 333.13808 DYNA INTERN> 65.97543 110.08129 0.00000 35.75287 40.00175 DYNA EXTERN> -183.83134 -1174.07315 0.00000 -148.95436 0.00000 DYNA PRESS> 0.00000 -222.09206 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 -1003.45806 235.35450 -1238.81256 285.04398 DYNA PROP> 20.66626 -1001.14444 241.91378 2.31362 399.40987 DYNA INTERN> 80.18091 108.86458 0.00000 39.67244 38.36379 DYNA EXTERN> -174.60962 -1184.27722 0.00000 -147.00744 0.00000 DYNA PRESS> 0.00000 -266.27324 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 -1003.72874 244.58163 -1248.31037 296.21919 DYNA PROP> 19.73682 -1001.19355 250.68568 2.53519 251.52218 DYNA INTERN> 73.13593 122.18113 0.00000 38.79876 33.39450 DYNA EXTERN> -185.39371 -1181.35273 0.00000 -149.07424 0.00000 DYNA PRESS> 0.00000 -167.68145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.72874 244.58163 -1248.31037 296.21919 DYNA PROP> 19.73682 -1001.08301 250.68568 2.64573 251.52218 DYNA INTERN> 73.13593 122.18113 0.00000 38.79876 33.39450 DYNA EXTERN> -185.39371 -1181.35273 0.00000 -149.07424 0.00000 DYNA PRESS> 0.00000 -167.68145 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 -1003.73020 244.16912 -1247.89932 295.71959 DYNA PROP> 19.80828 -1001.14241 250.29810 2.58779 266.91770 DYNA INTERN> 77.02558 116.12725 0.00000 34.63365 34.07122 DYNA EXTERN> -186.47719 -1173.70872 0.00000 -149.57111 0.00000 DYNA PRESS> 0.00000 -177.94514 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 -1002.88525 234.40208 -1237.28733 283.89048 DYNA PROP> 21.13735 -1001.16871 241.57227 1.71654 445.47717 DYNA INTERN> 83.23646 122.85881 0.00000 35.44775 35.83774 DYNA EXTERN> -192.95499 -1174.72184 0.00000 -146.99127 0.00000 DYNA PRESS> 0.00000 -296.98478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.88525 234.40208 -1237.28733 283.89048 DYNA PROP> 21.13735 -1001.27230 241.57227 1.61295 445.47717 DYNA INTERN> 83.23646 122.85881 0.00000 35.44775 35.83774 DYNA EXTERN> -192.95499 -1174.72184 0.00000 -146.99127 0.00000 DYNA PRESS> 0.00000 -296.98478 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 -1003.38410 244.33632 -1247.72042 295.92209 DYNA PROP> 20.40791 -1001.19941 251.04791 2.18469 320.33603 DYNA INTERN> 78.41515 101.40800 0.00000 45.93926 36.78955 DYNA EXTERN> -177.61234 -1181.46666 0.00000 -151.19337 0.00000 DYNA PRESS> 0.00000 -213.55735 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 -1003.98583 251.23677 -1255.22260 304.27941 DYNA PROP> 19.65791 -1001.05938 257.34819 2.92645 435.74518 DYNA INTERN> 75.46314 106.69919 0.00000 35.29068 43.12361 DYNA EXTERN> -185.85643 -1179.04988 0.00000 -150.89290 0.00000 DYNA PRESS> 0.00000 -290.49678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.98583 251.23677 -1255.22260 304.27941 DYNA PROP> 19.65791 -1002.83554 257.34819 1.15029 435.74518 DYNA INTERN> 75.46314 106.69919 0.00000 35.29068 43.12361 DYNA EXTERN> -185.85643 -1179.04988 0.00000 -150.89290 0.00000 DYNA PRESS> 0.00000 -290.49678 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 -1003.61600 251.98700 -1255.60300 305.18803 DYNA PROP> 20.33071 -1001.04491 258.78081 2.57109 160.18065 DYNA INTERN> 75.76928 109.68724 0.00000 35.05621 39.46786 DYNA EXTERN> -175.66751 -1191.17974 0.00000 -148.73635 0.00000 DYNA PRESS> 0.00000 -106.78710 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 -1003.58911 246.12199 -1249.71111 298.08477 DYNA PROP> 21.41763 -1001.17340 253.06050 2.41571 656.86061 DYNA INTERN> 87.35597 121.36480 0.00000 30.84467 37.34981 DYNA EXTERN> -189.21197 -1188.39547 0.00000 -149.01893 0.00000 DYNA PRESS> 0.00000 -437.90708 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 1306.00000 -1003.36441 243.49038 -1246.85479 294.89755 AVER PROP> 20.60587 -1001.14832 250.14066 2.21609 246.92463 AVER INTERN> 77.73246 111.58190 0.00000 39.02105 36.99018 AVER EXTERN> -180.50307 -1182.67293 0.00000 -149.00438 0.00000 AVER PRESS> 0.00000 -164.61642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1306.00000 0.37161 8.31144 8.55381 10.06620 FLUC PROP> 0.68931 0.07785 8.07860 0.40222 258.13671 FLUC INTERN> 6.27858 6.55014 0.00000 3.98252 4.16499 FLUC EXTERN> 7.16355 7.08722 0.00000 1.31795 0.00000 FLUC PRESS> 0.00000 172.09114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.25769606E-05 7.25769606E-05 E AT STEP 0 : -1001.1846 -1001.1846 CORR. COEFFICIENT : 0.26911240 0.26911240 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.58911 246.12199 -1249.71111 298.08477 DYNA PROP> 21.41763 -1002.74657 253.06050 0.84254 656.86061 DYNA INTERN> 87.35597 121.36480 0.00000 30.84467 37.34981 DYNA EXTERN> -189.21197 -1188.39547 0.00000 -149.01893 0.00000 DYNA PRESS> 0.00000 -437.90708 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 -1003.50268 252.44049 -1255.94317 305.73726 DYNA PROP> 20.62953 -1001.11739 259.35448 2.38529 32.49839 DYNA INTERN> 70.27663 111.50543 0.00000 32.88759 41.02096 DYNA EXTERN> -176.74557 -1186.58007 0.00000 -148.30812 0.00000 DYNA PRESS> 0.00000 -21.66560 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 -1003.52039 245.88522 -1249.40561 297.79801 DYNA PROP> 21.70834 -1001.11179 252.90327 2.40860 273.46953 DYNA INTERN> 85.48559 107.58787 0.00000 37.04660 37.21328 DYNA EXTERN> -191.10792 -1176.81354 0.00000 -148.81749 0.00000 DYNA PRESS> 0.00000 -182.31302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.52039 245.88522 -1249.40561 297.79801 DYNA PROP> 21.70834 -1000.11286 252.90327 3.40753 273.46953 DYNA INTERN> 85.48559 107.58787 0.00000 37.04660 37.21328 DYNA EXTERN> -191.10792 -1176.81354 0.00000 -148.81749 0.00000 DYNA PRESS> 0.00000 -182.31302 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 -1003.49135 250.59707 -1254.08842 303.50464 DYNA PROP> 21.71860 -1001.13145 257.79070 2.35990 217.68428 DYNA INTERN> 75.53907 117.61803 0.00000 41.76745 34.47548 DYNA EXTERN> -185.45557 -1189.34189 0.00000 -148.69100 0.00000 DYNA PRESS> 0.00000 -145.12285 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 -1003.35715 226.68003 -1230.03719 274.53810 DYNA PROP> 21.95479 -1001.15057 234.10701 2.20659 815.35423 DYNA INTERN> 85.26339 116.89238 0.00000 50.63478 36.09869 DYNA EXTERN> -177.16522 -1191.91179 0.00000 -149.84941 0.00000 DYNA PRESS> 0.00000 -543.56949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.35715 226.68003 -1230.03719 274.53810 DYNA PROP> 21.95479 -999.78927 234.10701 3.56788 815.35423 DYNA INTERN> 85.26339 116.89238 0.00000 50.63478 36.09869 DYNA EXTERN> -177.16522 -1191.91179 0.00000 -149.84941 0.00000 DYNA PRESS> 0.00000 -543.56949 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 -1003.52613 236.73768 -1240.26381 286.71918 DYNA PROP> 21.49120 -1001.17337 243.99452 2.35277 72.53824 DYNA INTERN> 75.91578 124.96717 0.00000 43.96498 37.79433 DYNA EXTERN> -177.44348 -1196.76798 0.00000 -148.69461 0.00000 DYNA PRESS> 0.00000 -48.35883 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 -1003.42849 243.49389 -1246.92239 294.90181 DYNA PROP> 21.32381 -1001.10311 250.81164 2.32539 386.76064 DYNA INTERN> 74.39130 127.06500 0.00000 39.04491 39.92855 DYNA EXTERN> -187.69505 -1191.82116 0.00000 -147.83593 0.00000 DYNA PRESS> 0.00000 -257.84043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.42849 243.49389 -1246.92239 294.90181 DYNA PROP> 21.32381 -1000.76230 250.81164 2.66619 386.76064 DYNA INTERN> 74.39130 127.06500 0.00000 39.04491 39.92855 DYNA EXTERN> -187.69505 -1191.82116 0.00000 -147.83593 0.00000 DYNA PRESS> 0.00000 -257.84043 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 -1003.65403 243.41483 -1247.06886 294.80605 DYNA PROP> 21.56412 -1001.02189 250.41483 2.63215 46.92285 DYNA INTERN> 87.72998 95.68271 0.00000 42.13180 41.57441 DYNA EXTERN> -180.61595 -1189.87103 0.00000 -143.70078 0.00000 DYNA PRESS> 0.00000 -31.28190 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 -1003.65003 242.27780 -1245.92783 293.42897 DYNA PROP> 20.76765 -1001.12777 249.32260 2.52226 198.33620 DYNA INTERN> 68.20259 116.35253 0.00000 45.29697 40.34252 DYNA EXTERN> -193.44813 -1173.62237 0.00000 -149.05194 0.00000 DYNA PRESS> 0.00000 -132.22413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.65003 242.27780 -1245.92783 293.42897 DYNA PROP> 20.76765 -1001.79466 249.32260 1.85537 198.33620 DYNA INTERN> 68.20259 116.35253 0.00000 45.29697 40.34252 DYNA EXTERN> -193.44813 -1173.62237 0.00000 -149.05194 0.00000 DYNA PRESS> 0.00000 -132.22413 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 -1003.45458 241.97724 -1245.43182 293.06495 DYNA PROP> 21.36511 -1001.08461 249.18597 2.36997 456.90399 DYNA INTERN> 79.82258 105.87162 0.00000 43.06401 36.15090 DYNA EXTERN> -175.78397 -1184.47641 0.00000 -150.08056 0.00000 DYNA PRESS> 0.00000 -304.60266 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 -1002.99940 232.77060 -1235.77000 281.91455 DYNA PROP> 22.59133 -1001.11198 240.53755 1.88742 395.83717 DYNA INTERN> 85.88011 114.47459 0.00000 39.03157 34.37670 DYNA EXTERN> -182.58051 -1177.64774 0.00000 -149.30472 0.00000 DYNA PRESS> 0.00000 -263.89145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.50805 242.50336 -1246.01142 293.70215 AVER PROP> 21.38142 -1001.11320 249.68565 2.39486 258.87087 AVER INTERN> 80.82437 112.22833 0.00000 38.83057 37.42272 AVER EXTERN> -183.14870 -1183.71956 0.00000 -148.44916 0.00000 AVER PRESS> 0.00000 -172.58058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1308.00000 0.35155 8.25880 8.49645 10.00245 FLUC PROP> 0.58399 0.05029 8.03260 0.38004 232.56995 FLUC INTERN> 6.15259 7.35789 0.00000 4.65074 3.92894 FLUC EXTERN> 6.40396 7.41642 0.00000 1.69792 0.00000 FLUC PRESS> 0.00000 155.04663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.89991155E-05 5.89991155E-05 E AT STEP 0 : -1001.1427 -1001.1427 CORR. COEFFICIENT : 0.33864369 0.33864369 VELOCITIES HAVE BEEN SCALED - 1.03466 OLD TEMPERATURE - 281.9145 NEW TEMPERATURE - 301.7960 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7940045 VELOCITY : 1.36970359E-14 -2.74419571E-14 2.95458493E-03 ANGULAR MOMENTUM : 133.35772 78.913927 -1.92911374E-10 KINETIC ENERGY : 1.53516750E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.64994 249.12006 -1235.77000 301.71580 DYNA PROP> 22.59133 -984.05592 256.89204 2.59402 397.95618 DYNA INTERN> 85.88011 114.47459 0.00000 39.03157 34.37670 DYNA EXTERN> -182.58051 -1177.64774 0.00000 -149.30472 0.00000 DYNA PRESS> 0.00000 -265.30412 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 -986.66824 247.57399 -1234.24223 299.84332 DYNA PROP> 22.11736 -984.38286 255.29545 2.28538 55.49975 DYNA INTERN> 82.81767 111.27386 0.00000 45.63180 42.04034 DYNA EXTERN> -184.22046 -1183.99256 0.00000 -147.79288 0.00000 DYNA PRESS> 0.00000 -36.99983 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 -986.88021 252.54628 -1239.42649 305.86539 DYNA PROP> 22.33964 -984.47138 260.14825 2.40883 40.92837 DYNA INTERN> 79.75478 111.99416 0.00000 47.06610 37.95157 DYNA EXTERN> -176.86599 -1191.10180 0.00000 -148.22532 0.00000 DYNA PRESS> 0.00000 -27.28558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99184 OLD TEMPERATURE - 305.8654 NEW TEMPERATURE - 300.8936 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.7900645 VELOCITY : -3.15974113E-17 7.47763312E-16 6.03979703E-04 ANGULAR MOMENTUM : 33.083788 75.913923 1.06283838E-10 KINETIC ENERGY : 6.41516006E-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> 654200 1308.40000 -990.99950 248.42700 -1239.42649 300.87642 DYNA PROP> 22.33964 -988.46891 256.02764 2.53059 40.38259 DYNA INTERN> 79.75478 111.99416 0.00000 47.06610 37.95157 DYNA EXTERN> -176.86599 -1191.10180 0.00000 -148.22532 0.00000 DYNA PRESS> 0.00000 -26.92173 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 -990.85011 257.10906 -1247.95918 311.39150 DYNA PROP> 21.84422 -988.69090 264.78082 2.15922 688.60338 DYNA INTERN> 84.65332 116.81545 0.00000 40.29619 31.38090 DYNA EXTERN> -187.73630 -1183.09281 0.00000 -150.27594 0.00000 DYNA PRESS> 0.00000 -459.06892 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 -991.26271 236.82569 -1228.08840 286.82577 DYNA PROP> 20.83074 -988.52210 244.02843 2.74062 605.88268 DYNA INTERN> 78.76747 115.81874 0.00000 42.58362 36.08391 DYNA EXTERN> -182.58297 -1172.42273 0.00000 -146.33645 0.00000 DYNA PRESS> 0.00000 -403.92179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.26271 236.82569 -1228.08840 286.82577 DYNA PROP> 20.83074 -989.87698 244.02843 1.38574 605.88268 DYNA INTERN> 78.76747 115.81874 0.00000 42.58362 36.08391 DYNA EXTERN> -182.58297 -1172.42273 0.00000 -146.33645 0.00000 DYNA PRESS> 0.00000 -403.92179 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 -991.50141 247.11851 -1238.61992 299.29168 DYNA PROP> 20.97240 -988.48699 254.11725 3.01442 -46.48169 DYNA INTERN> 77.01638 124.02492 0.00000 37.52694 36.23985 DYNA EXTERN> -183.72897 -1184.47594 0.00000 -145.22310 0.00000 DYNA PRESS> 0.00000 30.98779 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 -991.22280 257.85308 -1249.07588 312.29259 DYNA PROP> 21.13806 -988.54741 264.97397 2.67539 -233.33284 DYNA INTERN> 76.22686 109.24672 0.00000 42.96832 34.24959 DYNA EXTERN> -181.73405 -1183.88856 0.00000 -146.14475 0.00000 DYNA PRESS> 0.00000 155.55522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.22280 257.85308 -1249.07588 312.29259 DYNA PROP> 21.13806 -987.28085 264.97397 3.94195 -233.33284 DYNA INTERN> 76.22686 109.24672 0.00000 42.96832 34.24959 DYNA EXTERN> -181.73405 -1183.88856 0.00000 -146.14475 0.00000 DYNA PRESS> 0.00000 155.55522 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 -990.55362 243.21475 -1233.76837 294.56373 DYNA PROP> 22.62543 -988.63507 251.11058 1.91855 763.36791 DYNA INTERN> 97.25924 116.18657 0.00000 41.64673 42.08941 DYNA EXTERN> -196.18651 -1187.26754 0.00000 -147.49628 0.00000 DYNA PRESS> 0.00000 -508.91194 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 -990.58383 245.50061 -1236.08443 297.33219 DYNA PROP> 21.96007 -988.68368 253.48775 1.90015 26.92190 DYNA INTERN> 80.39602 114.20059 0.00000 33.57511 39.94177 DYNA EXTERN> -172.58227 -1184.99836 0.00000 -146.61731 0.00000 DYNA PRESS> 0.00000 -17.94793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.58383 245.50061 -1236.08443 297.33219 DYNA PROP> 21.96007 -990.02337 253.48775 0.56046 26.92190 DYNA INTERN> 80.39602 114.20059 0.00000 33.57511 39.94177 DYNA EXTERN> -172.58227 -1184.99836 0.00000 -146.61731 0.00000 DYNA PRESS> 0.00000 -17.94793 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 -990.75128 250.28184 -1241.03312 303.12287 DYNA PROP> 22.31104 -988.62894 258.19672 2.12234 770.70998 DYNA INTERN> 82.97444 113.32199 0.00000 34.10106 36.39261 DYNA EXTERN> -193.36436 -1167.38148 0.00000 -147.07737 0.00000 DYNA PRESS> 0.00000 -513.80665 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 -991.10031 245.04282 -1236.14313 296.77775 DYNA PROP> 21.99604 -988.62858 252.70454 2.47174 -68.71168 DYNA INTERN> 77.71953 111.52219 0.00000 42.41361 39.75505 DYNA EXTERN> -190.74145 -1168.51945 0.00000 -148.29260 0.00000 DYNA PRESS> 0.00000 45.80778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.24026 249.00571 -1239.24597 301.57731 AVER PROP> 21.78457 -987.75990 256.44764 2.48036 256.88067 AVER INTERN> 83.22866 113.91829 0.00000 39.74131 37.80813 AVER EXTERN> -183.58736 -1183.28516 0.00000 -147.06985 0.00000 AVER PRESS> 0.00000 -171.25378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1310.00000 1.71163 9.04937 9.38464 10.95993 FLUC PROP> 0.63349 1.67847 8.82169 0.42538 268.50832 FLUC INTERN> 6.13226 7.01967 0.00000 4.40049 4.56881 FLUC EXTERN> 5.90208 6.38169 0.00000 1.42042 0.00000 FLUC PRESS> 0.00000 179.00555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.02682815E-03 -4.02682815E-03 E AT STEP 0 : -985.74447 -985.74447 CORR. COEFFICIENT : -0.69256365 -0.69256365 VELOCITIES HAVE BEEN SCALED - 0.99107 OLD TEMPERATURE - 296.7778 NEW TEMPERATURE - 291.5038 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.6835553 VELOCITY : -5.42667388E-15 2.46835441E-15 3.98720807E-03 ANGULAR MOMENTUM : 7.1391617 316.01284 2.63271425E-10 KINETIC ENERGY : 2.79576465E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.73629 240.40684 -1236.14313 291.16299 DYNA PROP> 21.99604 -993.18249 248.06725 2.55380 -69.33681 DYNA INTERN> 77.71953 111.52219 0.00000 42.41361 39.75505 DYNA EXTERN> -190.74145 -1168.51945 0.00000 -148.29260 0.00000 DYNA PRESS> 0.00000 46.22454 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 -996.55681 246.94288 -1243.49969 299.07897 DYNA PROP> 21.64500 -993.27662 254.05276 3.28019 685.21631 DYNA INTERN> 93.07400 106.88280 0.00000 43.59803 37.04659 DYNA EXTERN> -184.77662 -1191.09204 0.00000 -148.23244 0.00000 DYNA PRESS> 0.00000 -456.81087 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 -995.53660 244.40533 -1239.94194 296.00568 DYNA PROP> 22.28112 -993.28414 252.33429 2.25247 457.96574 DYNA INTERN> 82.61727 119.38297 0.00000 43.14855 34.36271 DYNA EXTERN> -183.87917 -1187.25796 0.00000 -148.31631 0.00000 DYNA PRESS> 0.00000 -305.31049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.53660 244.40533 -1239.94194 296.00568 DYNA PROP> 22.28112 -991.96246 252.33429 3.57414 457.96574 DYNA INTERN> 82.61727 119.38297 0.00000 43.14855 34.36271 DYNA EXTERN> -183.87917 -1187.25796 0.00000 -148.31631 0.00000 DYNA PRESS> 0.00000 -305.31049 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 -995.50847 252.26745 -1247.77592 305.52769 DYNA PROP> 22.05950 -993.19725 260.12771 2.31122 405.41828 DYNA INTERN> 81.70249 106.90230 0.00000 43.38238 30.31127 DYNA EXTERN> -183.07674 -1179.90434 0.00000 -147.09327 0.00000 DYNA PRESS> 0.00000 -270.27885 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 -995.47456 236.37976 -1231.85433 286.28570 DYNA PROP> 22.87724 -993.14425 244.40858 2.33032 -14.09410 DYNA INTERN> 90.37002 121.51174 0.00000 38.76927 26.02199 DYNA EXTERN> -178.85074 -1183.82352 0.00000 -145.85308 0.00000 DYNA PRESS> 0.00000 9.39607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.47456 236.37976 -1231.85433 286.28570 DYNA PROP> 22.87724 -991.05906 244.40858 4.41551 -14.09410 DYNA INTERN> 90.37002 121.51174 0.00000 38.76927 26.02199 DYNA EXTERN> -178.85074 -1183.82352 0.00000 -145.85308 0.00000 DYNA PRESS> 0.00000 9.39607 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 -996.37373 238.58227 -1234.95601 288.95322 DYNA PROP> 21.26582 -993.11014 245.51424 3.26359 -19.56305 DYNA INTERN> 80.11892 128.55320 0.00000 39.37308 31.59321 DYNA EXTERN> -188.70806 -1175.50422 0.00000 -150.38214 0.00000 DYNA PRESS> 0.00000 13.04203 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 -995.45657 246.12358 -1241.58015 298.08669 DYNA PROP> 22.77431 -993.31010 254.05614 2.14647 108.03278 DYNA INTERN> 80.89426 113.81905 0.00000 41.39783 39.80100 DYNA EXTERN> -183.92179 -1180.50726 0.00000 -153.06324 0.00000 DYNA PRESS> 0.00000 -72.02185 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> 655600 1311.20000 -995.45657 246.12358 -1241.58015 298.08669 DYNA PROP> 22.77431 -993.68528 254.05614 1.77130 108.03278 DYNA INTERN> 80.89426 113.81905 0.00000 41.39783 39.80100 DYNA EXTERN> -183.92179 -1180.50726 0.00000 -153.06324 0.00000 DYNA PRESS> 0.00000 -72.02185 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 -995.00891 228.35884 -1223.36775 276.57135 DYNA PROP> 23.04715 -993.30537 236.58879 1.70353 93.98044 DYNA INTERN> 86.13784 123.09517 0.00000 44.87149 35.24395 DYNA EXTERN> -182.53587 -1180.44989 0.00000 -149.73043 0.00000 DYNA PRESS> 0.00000 -62.65363 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 -994.92311 230.79025 -1225.71335 279.51609 DYNA PROP> 22.86631 -993.21750 238.75536 1.70560 11.62001 DYNA INTERN> 93.05467 121.26963 0.00000 42.69783 29.41573 DYNA EXTERN> -188.66763 -1175.57268 0.00000 -147.91090 0.00000 DYNA PRESS> 0.00000 -7.74667 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> 655800 1311.60000 -994.92311 230.79025 -1225.71335 279.51609 DYNA PROP> 22.86631 -991.39867 238.75536 3.52443 11.62001 DYNA INTERN> 93.05467 121.26963 0.00000 42.69783 29.41573 DYNA EXTERN> -188.66763 -1175.57268 0.00000 -147.91090 0.00000 DYNA PRESS> 0.00000 -7.74667 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 -995.38458 236.69190 -1232.07648 286.66374 DYNA PROP> 21.84859 -993.22291 244.18766 2.16167 -127.62959 DYNA INTERN> 82.15749 116.24820 0.00000 39.95767 37.99436 DYNA EXTERN> -182.08533 -1178.62014 0.00000 -147.72875 0.00000 DYNA PRESS> 0.00000 85.08640 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 -995.55942 247.46452 -1243.02395 299.71074 DYNA PROP> 21.85403 -993.13747 254.76172 2.42196 114.02029 DYNA INTERN> 78.68729 117.03952 0.00000 46.05271 25.56703 DYNA EXTERN> -184.87674 -1181.64876 0.00000 -143.84500 0.00000 DYNA PRESS> 0.00000 -76.01353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.76079 244.47980 -1240.24059 296.09586 AVER PROP> 22.04428 -993.24296 252.03434 2.51783 243.36689 AVER INTERN> 83.31345 113.44384 0.00000 41.37762 35.95540 AVER EXTERN> -183.37962 -1182.24807 0.00000 -148.70321 0.00000 AVER PRESS> 0.00000 -162.24460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1312.00000 0.40738 8.39540 8.65238 10.16789 FLUC PROP> 0.68878 0.07286 8.16072 0.43810 240.08586 FLUC INTERN> 6.40284 7.10517 0.00000 5.09144 4.35025 FLUC EXTERN> 7.28660 7.50788 0.00000 1.95373 0.00000 FLUC PRESS> 0.00000 160.05724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.07947290E-04 1.07947290E-04 E AT STEP 0 : -993.29699 -993.29699 CORR. COEFFICIENT : 0.42766548 0.42766548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.55942 247.46452 -1243.02395 299.71074 DYNA PROP> 21.85403 -993.34421 254.76172 2.21521 114.02029 DYNA INTERN> 78.68729 117.03952 0.00000 46.05271 25.56703 DYNA EXTERN> -184.87674 -1181.64876 0.00000 -143.84500 0.00000 DYNA PRESS> 0.00000 -76.01353 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 -995.99019 240.99073 -1236.98092 291.87016 DYNA PROP> 21.32932 -993.25763 248.06307 2.73256 616.96475 DYNA INTERN> 79.21133 124.93211 0.00000 45.36297 35.39374 DYNA EXTERN> -201.26757 -1169.56407 0.00000 -151.04944 0.00000 DYNA PRESS> 0.00000 -411.30983 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 -995.95634 252.46565 -1248.42199 305.76773 DYNA PROP> 21.47268 -993.30142 259.62125 2.65492 48.32519 DYNA INTERN> 77.12980 117.41541 0.00000 49.40756 30.83389 DYNA EXTERN> -189.00546 -1185.82489 0.00000 -148.37830 0.00000 DYNA PRESS> 0.00000 -32.21679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.95634 252.46565 -1248.42199 305.76773 DYNA PROP> 21.47268 -991.81375 259.62125 4.14259 48.32519 DYNA INTERN> 77.12980 117.41541 0.00000 49.40756 30.83389 DYNA EXTERN> -189.00546 -1185.82489 0.00000 -148.37830 0.00000 DYNA PRESS> 0.00000 -32.21679 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 -996.32388 251.33041 -1247.65429 304.39282 DYNA PROP> 20.68366 -993.20602 258.05976 3.11786 -260.42099 DYNA INTERN> 78.33139 107.43863 0.00000 36.58962 29.65437 DYNA EXTERN> -166.73502 -1188.87462 0.00000 -144.05866 0.00000 DYNA PRESS> 0.00000 173.61399 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 -995.26849 255.68920 -1250.95769 309.67186 DYNA PROP> 21.55632 -993.34991 263.37678 1.91858 -17.30988 DYNA INTERN> 73.88025 109.02693 0.00000 47.00404 49.66158 DYNA EXTERN> -190.76800 -1191.78971 0.00000 -147.97278 0.00000 DYNA PRESS> 0.00000 11.53992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26849 255.68920 -1250.95769 309.67186 DYNA PROP> 21.55632 -994.02378 263.37678 1.24471 -17.30988 DYNA INTERN> 73.88025 109.02693 0.00000 47.00404 49.66158 DYNA EXTERN> -190.76800 -1191.78971 0.00000 -147.97278 0.00000 DYNA PRESS> 0.00000 11.53992 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 -995.65522 243.22293 -1238.87815 294.57363 DYNA PROP> 20.94190 -993.27278 250.34119 2.38244 -36.97836 DYNA INTERN> 72.34052 112.53761 0.00000 46.50622 45.65485 DYNA EXTERN> -185.88390 -1178.48085 0.00000 -151.55260 0.00000 DYNA PRESS> 0.00000 24.65224 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 -995.54834 232.65530 -1228.20364 281.77491 DYNA PROP> 21.81288 -993.24215 239.99886 2.30619 -32.48154 DYNA INTERN> 89.06372 97.97690 0.00000 42.10337 40.01595 DYNA EXTERN> -183.73978 -1164.12586 0.00000 -149.49794 0.00000 DYNA PRESS> 0.00000 21.65436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54834 232.65530 -1228.20364 281.77491 DYNA PROP> 21.81288 -993.04459 239.99886 2.50375 -32.48154 DYNA INTERN> 89.06372 97.97690 0.00000 42.10337 40.01595 DYNA EXTERN> -183.73978 -1164.12586 0.00000 -149.49794 0.00000 DYNA PRESS> 0.00000 21.65436 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 -995.44009 235.76376 -1231.20384 285.53964 DYNA PROP> 21.63034 -993.32863 243.37618 2.11146 740.20852 DYNA INTERN> 88.94371 114.32085 0.00000 40.36590 31.51704 DYNA EXTERN> -179.02756 -1176.43297 0.00000 -150.89081 0.00000 DYNA PRESS> 0.00000 -493.47235 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 -995.60890 238.35266 -1233.96156 288.67513 DYNA PROP> 21.82303 -993.27555 245.72184 2.33335 271.00660 DYNA INTERN> 82.85295 121.76767 0.00000 36.70730 41.29901 DYNA EXTERN> -184.38376 -1180.55531 0.00000 -151.64943 0.00000 DYNA PRESS> 0.00000 -180.67106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.60890 238.35266 -1233.96156 288.67513 DYNA PROP> 21.82303 -992.75286 245.72184 2.85605 271.00660 DYNA INTERN> 82.85295 121.76767 0.00000 36.70730 41.29901 DYNA EXTERN> -184.38376 -1180.55531 0.00000 -151.64943 0.00000 DYNA PRESS> 0.00000 -180.67106 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 -995.24833 233.96028 -1229.20861 283.35540 DYNA PROP> 22.32274 -993.44912 241.69697 1.79921 435.71602 DYNA INTERN> 90.31375 110.02037 0.00000 48.01569 29.59099 DYNA EXTERN> -180.70760 -1174.42498 0.00000 -152.01683 0.00000 DYNA PRESS> 0.00000 -290.47735 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 -995.73400 252.85503 -1248.58903 306.23933 DYNA PROP> 20.86786 -993.23446 259.92380 2.49954 93.67552 DYNA INTERN> 76.52949 116.80515 0.00000 35.08988 43.15454 DYNA EXTERN> -181.96602 -1191.33614 0.00000 -146.86593 0.00000 DYNA PRESS> 0.00000 -62.45035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.70872 245.32728 -1241.03599 297.12226 AVER PROP> 21.49397 -993.28639 252.59355 2.42232 257.68479 AVER INTERN> 81.27032 112.09295 0.00000 42.96993 35.90555 AVER EXTERN> -182.24568 -1181.80255 0.00000 -149.22650 0.00000 AVER PRESS> 0.00000 -171.78986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1314.00000 0.33440 8.91611 9.11007 10.79853 FLUC PROP> 0.56983 0.06153 8.73351 0.36069 283.54002 FLUC INTERN> 6.02448 6.70659 0.00000 4.07946 4.62398 FLUC EXTERN> 8.29010 7.05173 0.00000 2.39383 0.00000 FLUC PRESS> 0.00000 189.02668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.87475375E-05 -9.87475375E-05 E AT STEP 0 : -993.23697 -993.23697 CORR. COEFFICIENT : -0.46325716 -0.46325716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.73400 252.85503 -1248.58903 306.23933 DYNA PROP> 20.86786 -993.30766 259.92380 2.42634 93.67552 DYNA INTERN> 76.52949 116.80515 0.00000 35.08988 43.15454 DYNA EXTERN> -181.96602 -1191.33614 0.00000 -146.86593 0.00000 DYNA PRESS> 0.00000 -62.45035 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 -995.84774 249.33303 -1245.18077 301.97374 DYNA PROP> 20.45921 -993.27729 256.28800 2.57046 240.07273 DYNA INTERN> 76.84716 121.92555 0.00000 43.07742 35.44051 DYNA EXTERN> -188.33517 -1185.53000 0.00000 -148.60623 0.00000 DYNA PRESS> 0.00000 -160.04849 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 -995.18187 232.23444 -1227.41631 281.26519 DYNA PROP> 22.29645 -993.37725 239.79792 1.80461 -505.08080 DYNA INTERN> 93.21269 109.38049 0.00000 44.71384 30.18771 DYNA EXTERN> -180.06617 -1175.56692 0.00000 -149.27796 0.00000 DYNA PRESS> 0.00000 336.72053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.18187 232.23444 -1227.41631 281.26519 DYNA PROP> 22.29645 -992.03840 239.79792 3.14347 -505.08080 DYNA INTERN> 93.21269 109.38049 0.00000 44.71384 30.18771 DYNA EXTERN> -180.06617 -1175.56692 0.00000 -149.27796 0.00000 DYNA PRESS> 0.00000 336.72053 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 -995.90186 246.30252 -1242.20438 298.30341 DYNA PROP> 21.23895 -993.22705 253.33409 2.67481 418.10692 DYNA INTERN> 79.39647 112.24380 0.00000 45.12552 32.68032 DYNA EXTERN> -192.10415 -1172.40347 0.00000 -147.14286 0.00000 DYNA PRESS> 0.00000 -278.73795 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 -996.24084 254.62485 -1250.86569 308.38279 DYNA PROP> 20.80438 -993.11426 261.65189 3.12659 329.11659 DYNA INTERN> 76.06762 116.06979 0.00000 41.66964 33.08879 DYNA EXTERN> -182.70782 -1186.71748 0.00000 -148.33623 0.00000 DYNA PRESS> 0.00000 -219.41106 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> 657400 1314.80000 -996.24084 254.62485 -1250.86569 308.38279 DYNA PROP> 20.80438 -992.78238 261.65189 3.45846 329.11659 DYNA INTERN> 76.06762 116.06979 0.00000 41.66964 33.08879 DYNA EXTERN> -182.70782 -1186.71748 0.00000 -148.33623 0.00000 DYNA PRESS> 0.00000 -219.41106 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 -996.05470 243.47467 -1239.52937 294.87853 DYNA PROP> 21.27501 -993.16288 250.57501 2.89182 90.45741 DYNA INTERN> 79.75514 114.40421 0.00000 44.47562 44.27932 DYNA EXTERN> -181.21173 -1193.54835 0.00000 -147.68359 0.00000 DYNA PRESS> 0.00000 -60.30494 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 -995.35295 240.84490 -1236.19785 291.69355 DYNA PROP> 22.25719 -993.06457 248.45690 2.28837 539.99660 DYNA INTERN> 87.56676 115.16379 0.00000 45.65850 34.27427 DYNA EXTERN> -181.89084 -1189.35362 0.00000 -147.61671 0.00000 DYNA PRESS> 0.00000 -359.99773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657600 1315.20000 -995.35295 240.84490 -1236.19785 291.69355 DYNA PROP> 22.25719 -991.12077 248.45690 4.23217 539.99660 DYNA INTERN> 87.56676 115.16379 0.00000 45.65850 34.27427 DYNA EXTERN> -181.89084 -1189.35362 0.00000 -147.61671 0.00000 DYNA PRESS> 0.00000 -359.99773 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 -995.45732 255.35232 -1250.80964 309.26386 DYNA PROP> 21.91138 -993.19658 263.12455 2.26074 392.36288 DYNA INTERN> 87.69829 110.98050 0.00000 37.61370 30.50036 DYNA EXTERN> -181.80508 -1187.62718 0.00000 -148.17023 0.00000 DYNA PRESS> 0.00000 -261.57525 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 -995.25975 251.84701 -1247.10676 305.01848 DYNA PROP> 22.46094 -993.17948 259.92293 2.08027 120.73533 DYNA INTERN> 83.03695 116.54440 0.00000 40.61128 30.89517 DYNA EXTERN> -195.04180 -1169.02415 0.00000 -154.12860 0.00000 DYNA PRESS> 0.00000 -80.49022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99197 OLD TEMPERATURE - 305.0185 NEW TEMPERATURE - 300.1413 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8180505 VELOCITY : -1.46465523E-17 -2.65293254E-14 1.04641253E-03 ANGULAR MOMENTUM : -148.45527 -33.569000 2.25811963E-10 KINETIC ENERGY : 1.92561150E-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> 657800 1315.60000 -999.34599 247.76076 -1247.10676 300.06952 DYNA PROP> 22.46094 -996.65283 255.83564 2.69316 120.18951 DYNA INTERN> 83.03695 116.54440 0.00000 40.61128 30.89517 DYNA EXTERN> -195.04180 -1169.02415 0.00000 -154.12860 0.00000 DYNA PRESS> 0.00000 -80.12634 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 -999.85873 244.85616 -1244.71488 296.55168 DYNA PROP> 21.92452 -997.39931 252.37248 2.45942 203.78891 DYNA INTERN> 82.08551 110.77025 0.00000 36.94321 36.48141 DYNA EXTERN> -173.04255 -1184.58156 0.00000 -153.37115 0.00000 DYNA PRESS> 0.00000 -135.85927 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 -999.40208 238.56783 -1237.96991 288.93572 DYNA PROP> 22.77942 -997.46075 246.67731 1.94134 159.39288 DYNA INTERN> 80.29365 117.43219 0.00000 41.87742 35.24882 DYNA EXTERN> -172.82274 -1187.01498 0.00000 -152.98427 0.00000 DYNA PRESS> 0.00000 -106.26192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.48483 246.80327 -1243.28811 298.90988 AVER PROP> 21.63102 -994.02422 254.18629 2.46062 254.34293 AVER INTERN> 82.40243 112.03996 0.00000 41.37137 35.90819 AVER EXTERN> -183.51766 -1182.13312 0.00000 -149.35926 0.00000 AVER PRESS> 0.00000 -169.56195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1316.00000 1.73469 9.11517 9.33982 11.03962 FLUC PROP> 0.65730 1.67804 8.91974 0.41282 297.32937 FLUC INTERN> 6.16478 7.20991 0.00000 5.40192 4.05602 FLUC EXTERN> 7.66789 7.03817 0.00000 2.52356 0.00000 FLUC PRESS> 0.00000 198.21958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.86267521E-03 -3.86267521E-03 E AT STEP 0 : -992.09095 -992.09095 CORR. COEFFICIENT : -0.66450056 -0.66450056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.40208 238.56783 -1237.96991 288.93572 DYNA PROP> 22.77942 -996.34402 246.67731 3.05806 159.39288 DYNA INTERN> 80.29365 117.43219 0.00000 41.87742 35.24882 DYNA EXTERN> -172.82274 -1187.01498 0.00000 -152.98427 0.00000 DYNA PRESS> 0.00000 -106.26192 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 -999.68093 230.35496 -1230.03589 278.98890 DYNA PROP> 22.41271 -997.37645 237.98309 2.30447 339.54107 DYNA INTERN> 88.77414 103.30157 0.00000 44.06308 42.29363 DYNA EXTERN> -173.42202 -1183.08484 0.00000 -151.96145 0.00000 DYNA PRESS> 0.00000 -226.36071 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 -999.09787 242.28881 -1241.38668 293.44230 DYNA PROP> 22.51449 -997.35849 250.44423 1.73939 240.46301 DYNA INTERN> 86.45782 104.65105 0.00000 45.70533 26.57767 DYNA EXTERN> -188.01010 -1168.25616 0.00000 -148.51229 0.00000 DYNA PRESS> 0.00000 -160.30867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09787 242.28881 -1241.38668 293.44230 DYNA PROP> 22.51449 -995.64532 250.44423 3.45256 240.46301 DYNA INTERN> 86.45782 104.65105 0.00000 45.70533 26.57767 DYNA EXTERN> -188.01010 -1168.25616 0.00000 -148.51229 0.00000 DYNA PRESS> 0.00000 -160.30867 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 -999.63861 247.75908 -1247.39768 300.06748 DYNA PROP> 21.48854 -997.30525 255.17873 2.33336 -220.63136 DYNA INTERN> 84.00061 104.34261 0.00000 36.04575 43.19722 DYNA EXTERN> -180.16337 -1187.72908 0.00000 -147.09143 0.00000 DYNA PRESS> 0.00000 147.08757 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 -999.83273 250.40913 -1250.24186 303.27703 DYNA PROP> 21.77031 -997.32006 257.75550 2.51267 -459.65626 DYNA INTERN> 80.63640 106.19313 0.00000 50.17744 34.19532 DYNA EXTERN> -179.00634 -1196.53631 0.00000 -145.90149 0.00000 DYNA PRESS> 0.00000 306.43751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.83273 250.40913 -1250.24186 303.27703 DYNA PROP> 21.77031 -993.70202 257.75550 6.13071 -459.65626 DYNA INTERN> 80.63640 106.19313 0.00000 50.17744 34.19532 DYNA EXTERN> -179.00634 -1196.53631 0.00000 -145.90149 0.00000 DYNA PRESS> 0.00000 306.43751 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 -1000.07858 253.04639 -1253.12498 306.47109 DYNA PROP> 20.88381 -997.37490 260.23559 2.70368 1013.09562 DYNA INTERN> 86.72764 110.40639 0.00000 38.16300 38.41551 DYNA EXTERN> -189.01446 -1190.52727 0.00000 -147.29579 0.00000 DYNA PRESS> 0.00000 -675.39708 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 -999.62359 235.91354 -1235.53714 285.72105 DYNA PROP> 21.66775 -997.42685 243.34065 2.19674 218.98112 DYNA INTERN> 82.54936 114.22722 0.00000 44.07218 32.64544 DYNA EXTERN> -188.24390 -1175.86332 0.00000 -144.92412 0.00000 DYNA PRESS> 0.00000 -145.98741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99163 OLD TEMPERATURE - 285.7210 NEW TEMPERATURE - 280.9583 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -2.0730619 VELOCITY : 8.74260281E-15 -5.70937759E-15 -7.14316995E-03 ANGULAR MOMENTUM : -190.32180 -258.97632 -1.88760681E-12 KINETIC ENERGY : 8.97314684E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.84508 231.69206 -1235.53714 280.60829 DYNA PROP> 21.66775 -1001.37175 239.11778 2.47333 218.42469 DYNA INTERN> 82.54936 114.22722 0.00000 44.07218 32.64544 DYNA EXTERN> -188.24390 -1175.86332 0.00000 -144.92412 0.00000 DYNA PRESS> 0.00000 -145.61646 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 -1003.92610 237.72934 -1241.65544 287.92021 DYNA PROP> 21.76101 -1001.75969 245.19390 2.16642 290.56451 DYNA INTERN> 82.12389 110.20382 0.00000 43.18354 36.09386 DYNA EXTERN> -175.89008 -1191.34157 0.00000 -146.02890 0.00000 DYNA PRESS> 0.00000 -193.70968 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 -1004.20586 250.35977 -1254.56563 303.21725 DYNA PROP> 21.07004 -1001.80210 257.33630 2.40376 -181.56653 DYNA INTERN> 76.21358 116.25825 0.00000 43.19926 30.98024 DYNA EXTERN> -187.33857 -1185.39745 0.00000 -148.48094 0.00000 DYNA PRESS> 0.00000 121.04435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.20586 250.35977 -1254.56563 303.21725 DYNA PROP> 21.07004 -1001.64107 257.33630 2.56479 -181.56653 DYNA INTERN> 76.21358 116.25825 0.00000 43.19926 30.98024 DYNA EXTERN> -187.33857 -1185.39745 0.00000 -148.48094 0.00000 DYNA PRESS> 0.00000 121.04435 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 -1004.64338 246.83307 -1251.47645 298.94598 DYNA PROP> 20.29981 -1001.60122 253.14871 3.04215 33.57502 DYNA INTERN> 74.73453 100.25143 0.00000 43.45643 39.99196 DYNA EXTERN> -180.93930 -1186.17889 0.00000 -142.79260 0.00000 DYNA PRESS> 0.00000 -22.38335 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 -1003.52151 221.07856 -1224.60007 267.75401 DYNA PROP> 21.73600 -1001.69937 228.54023 1.82214 502.49095 DYNA INTERN> 80.07334 128.18273 0.00000 42.20438 34.76328 DYNA EXTERN> -177.81132 -1186.03591 0.00000 -145.97657 0.00000 DYNA PRESS> 0.00000 -334.99397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.52245 244.42887 -1245.95132 296.03419 AVER PROP> 21.47685 -999.09719 251.70450 2.42526 242.39103 AVER INTERN> 79.79741 112.27356 0.00000 40.72300 35.69296 AVER EXTERN> -182.54563 -1184.18516 0.00000 -147.70746 0.00000 AVER PRESS> 0.00000 -161.59402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1318.00000 2.12609 9.16703 9.36442 11.10243 FLUC PROP> 0.74042 2.13187 8.91203 0.48654 308.63058 FLUC INTERN> 6.39385 7.97671 0.00000 5.42271 4.32018 FLUC EXTERN> 7.72158 7.50089 0.00000 2.67153 0.00000 FLUC PRESS> 0.00000 205.75372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.28348859E-03 -6.28348859E-03 E AT STEP 0 : -995.95230 -995.95230 CORR. COEFFICIENT : -0.85084409 -0.85084409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.52151 221.07856 -1224.60007 267.75401 DYNA PROP> 21.73600 -1001.06898 228.54023 2.45253 502.49095 DYNA INTERN> 80.07334 128.18273 0.00000 42.20438 34.76328 DYNA EXTERN> -177.81132 -1186.03591 0.00000 -145.97657 0.00000 DYNA PRESS> 0.00000 -334.99397 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 -1003.93000 241.58895 -1245.51895 292.59468 DYNA PROP> 20.65082 -1001.60941 248.51851 2.32059 221.01834 DYNA INTERN> 80.56372 106.65560 0.00000 42.03843 35.48690 DYNA EXTERN> -177.55714 -1186.56958 0.00000 -146.13688 0.00000 DYNA PRESS> 0.00000 -147.34556 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 -1004.14141 247.51328 -1251.65469 299.76979 DYNA PROP> 20.72663 -1001.71032 254.22654 2.43109 633.59299 DYNA INTERN> 72.61571 110.94286 0.00000 51.31121 28.44086 DYNA EXTERN> -191.44471 -1174.74646 0.00000 -148.77417 0.00000 DYNA PRESS> 0.00000 -422.39532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1004.14141 247.51328 -1251.65469 299.76979 DYNA PROP> 20.72663 -1002.83197 254.22654 1.30944 633.59299 DYNA INTERN> 72.61571 110.94286 0.00000 51.31121 28.44086 DYNA EXTERN> -191.44471 -1174.74646 0.00000 -148.77417 0.00000 DYNA PRESS> 0.00000 -422.39532 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 -1004.69803 243.07882 -1247.77685 294.39910 DYNA PROP> 19.91048 -1001.61948 249.25809 3.07855 386.26850 DYNA INTERN> 81.06663 107.93047 0.00000 33.72691 39.52836 DYNA EXTERN> -184.65897 -1179.53921 0.00000 -145.83103 0.00000 DYNA PRESS> 0.00000 -257.51234 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 -1003.93295 243.17150 -1247.10445 294.51135 DYNA PROP> 20.99448 -1001.76477 249.97925 2.16818 -682.15524 DYNA INTERN> 74.09363 120.66153 0.00000 38.74831 29.92574 DYNA EXTERN> -169.91212 -1197.81636 0.00000 -142.80518 0.00000 DYNA PRESS> 0.00000 454.77016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.93295 243.17150 -1247.10445 294.51135 DYNA PROP> 20.99448 -1003.69987 249.97925 0.23308 -682.15524 DYNA INTERN> 74.09363 120.66153 0.00000 38.74831 29.92574 DYNA EXTERN> -169.91212 -1197.81636 0.00000 -142.80518 0.00000 DYNA PRESS> 0.00000 454.77016 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 -1004.00487 232.43730 -1236.44217 281.51087 DYNA PROP> 21.22296 -1001.80731 239.35238 2.19756 617.67790 DYNA INTERN> 87.26703 109.17541 0.00000 40.90141 37.36578 DYNA EXTERN> -173.73896 -1189.31536 0.00000 -148.09749 0.00000 DYNA PRESS> 0.00000 -411.78527 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 -1004.15540 238.03487 -1242.19027 288.29024 DYNA PROP> 20.76335 -1001.72662 244.63742 2.42878 -100.91742 DYNA INTERN> 69.93895 109.06783 0.00000 35.82031 41.41885 DYNA EXTERN> -167.52993 -1182.70653 0.00000 -148.19975 0.00000 DYNA PRESS> 0.00000 67.27828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04494 OLD TEMPERATURE - 288.2902 NEW TEMPERATURE - 314.7866 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8646459 VELOCITY : 2.11718438E-15 -7.60831572E-15 1.06583681E-02 ANGULAR MOMENTUM : 46.419230 0.47167810 4.39710221E-10 KINETIC ENERGY : 0.19977643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.48407 259.70620 -1242.19027 314.53696 DYNA PROP> 20.76335 -980.28309 266.31246 2.20099 -98.65492 DYNA INTERN> 69.93895 109.06783 0.00000 35.82031 41.41885 DYNA EXTERN> -167.52993 -1182.70653 0.00000 -148.19975 0.00000 DYNA PRESS> 0.00000 65.76995 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 -981.36403 243.15040 -1224.51442 294.48579 DYNA PROP> 21.99050 -979.45819 250.64221 1.90584 -12.23599 DYNA INTERN> 84.80903 115.24319 0.00000 36.49521 38.05351 DYNA EXTERN> -182.52578 -1170.09125 0.00000 -146.49834 0.00000 DYNA PRESS> 0.00000 8.15732 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 -981.49026 250.05856 -1231.54882 302.85245 DYNA PROP> 21.72863 -979.66643 257.67307 1.82383 140.37971 DYNA INTERN> 84.18200 109.93428 0.00000 30.97062 37.51732 DYNA EXTERN> -163.19078 -1180.73588 0.00000 -150.22637 0.00000 DYNA PRESS> 0.00000 -93.58647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99158 OLD TEMPERATURE - 302.8524 NEW TEMPERATURE - 297.7735 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8593188 VELOCITY : -1.88784273E-15 2.75645588E-15 1.29538671E-03 ANGULAR MOMENTUM : 69.195097 -32.321840 4.80420958E-10 KINETIC ENERGY : 2.95094887E-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> 659800 1319.60000 -985.70763 245.84119 -1231.54882 297.74468 DYNA PROP> 21.72863 -983.16524 253.45451 2.54239 139.83235 DYNA INTERN> 84.18200 109.93428 0.00000 30.97062 37.51732 DYNA EXTERN> -163.19078 -1180.73588 0.00000 -150.22637 0.00000 DYNA PRESS> 0.00000 -93.22156 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 -985.92116 248.38301 -1234.30416 300.82314 DYNA PROP> 21.75024 -983.83750 255.71139 2.08366 487.33265 DYNA INTERN> 82.92531 118.45644 0.00000 34.51426 38.29504 DYNA EXTERN> -179.97116 -1178.69956 0.00000 -149.82448 0.00000 DYNA PRESS> 0.00000 -324.88843 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 -986.38912 261.51835 -1247.90747 316.73169 DYNA PROP> 21.84087 -983.83645 268.62292 2.55267 276.52052 DYNA INTERN> 84.71707 111.61458 0.00000 43.89127 31.31396 DYNA EXTERN> -186.29958 -1181.53937 0.00000 -151.60540 0.00000 DYNA PRESS> 0.00000 -184.34701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.01972 244.80239 -1240.82211 296.48657 AVER PROP> 21.08118 -993.70579 251.74145 2.31393 265.13690 AVER INTERN> 79.03678 112.84609 0.00000 40.56513 36.35238 AVER EXTERN> -178.91128 -1182.93606 0.00000 -147.77515 0.00000 AVER PRESS> 0.00000 -176.75793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1320.00000 9.86271 10.08208 10.95536 12.21067 FLUC PROP> 0.67849 9.89876 9.93405 0.43218 296.70202 FLUC INTERN> 6.22705 7.23218 0.00000 4.68041 4.69312 FLUC EXTERN> 6.44511 7.59568 0.00000 2.32034 0.00000 FLUC PRESS> 0.00000 197.80135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.77070166E-02 2.77070166E-02 E AT STEP 0 : -1007.5731 -1007.5731 CORR. COEFFICIENT : 0.80801278 0.80801278 VELOCITIES HAVE BEEN SCALED - 0.98939 OLD TEMPERATURE - 316.7317 NEW TEMPERATURE - 310.0486 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8696600 VELOCITY : 1.57721903E-15 1.02847838E-15 -2.49022569E-03 ANGULAR MOMENTUM : 8.7151895 -117.13340 -3.98676052E-10 KINETIC ENERGY : 1.09053656E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.95611 255.95136 -1247.90747 309.98937 DYNA PROP> 21.84087 -989.58883 263.05379 2.36728 275.61379 DYNA INTERN> 84.71707 111.61458 0.00000 43.89127 31.31396 DYNA EXTERN> -186.29958 -1181.53937 0.00000 -151.60540 0.00000 DYNA PRESS> 0.00000 -183.74253 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 -991.74453 251.15116 -1242.89569 304.17572 DYNA PROP> 21.83286 -989.49564 258.32125 2.24889 471.60009 DYNA INTERN> 88.46527 104.33210 0.00000 42.27805 33.75605 DYNA EXTERN> -183.64818 -1178.24658 0.00000 -149.83240 0.00000 DYNA PRESS> 0.00000 -314.40006 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 -992.09051 254.90614 -1246.99665 308.72348 DYNA PROP> 21.17020 -989.39498 261.73306 2.69553 59.66952 DYNA INTERN> 84.93164 118.02570 0.00000 29.05097 34.81655 DYNA EXTERN> -186.63884 -1179.03683 0.00000 -148.14583 0.00000 DYNA PRESS> 0.00000 -39.77968 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> 660200 1320.40000 -992.09051 254.90614 -1246.99665 308.72348 DYNA PROP> 21.17020 -990.70584 261.73306 1.38467 59.66952 DYNA INTERN> 84.93164 118.02570 0.00000 29.05097 34.81655 DYNA EXTERN> -186.63884 -1179.03683 0.00000 -148.14583 0.00000 DYNA PRESS> 0.00000 -39.77968 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 -992.15730 265.90523 -1258.06253 322.04476 DYNA PROP> 21.50611 -989.41340 272.75155 2.74390 -542.46309 DYNA INTERN> 82.43816 96.43065 0.00000 42.07456 32.60938 DYNA EXTERN> -173.71147 -1191.14748 0.00000 -146.75633 0.00000 DYNA PRESS> 0.00000 361.64206 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 -991.22037 251.11327 -1242.33365 304.12984 DYNA PROP> 22.26061 -989.46153 258.80271 1.75884 438.09314 DYNA INTERN> 81.71607 116.62788 0.00000 44.04188 34.42513 DYNA EXTERN> -188.07297 -1184.76689 0.00000 -146.30473 0.00000 DYNA PRESS> 0.00000 -292.06209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97239 OLD TEMPERATURE - 304.1298 NEW TEMPERATURE - 287.5691 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8788453 VELOCITY : -5.58892233E-15 -6.62920633E-15 4.95264768E-04 ANGULAR MOMENTUM : 9.1439087 -59.607430 3.80562330E-10 KINETIC ENERGY : 4.31357822E-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> 660400 1320.80000 -1004.90523 237.42842 -1242.33365 287.55575 DYNA PROP> 22.26061 -1002.34205 245.11491 2.56318 436.62808 DYNA INTERN> 81.71607 116.62788 0.00000 44.04188 34.42513 DYNA EXTERN> -188.07297 -1184.76689 0.00000 -146.30473 0.00000 DYNA PRESS> 0.00000 -291.08538 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 -1005.89127 247.36827 -1253.25954 299.59416 DYNA PROP> 21.21018 -1003.41941 254.13786 2.47186 210.18174 DYNA INTERN> 75.88555 113.51791 0.00000 41.86512 36.36755 DYNA EXTERN> -192.89991 -1180.19682 0.00000 -147.79894 0.00000 DYNA PRESS> 0.00000 -140.12116 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 -1005.43121 241.02094 -1246.45215 291.90675 DYNA PROP> 21.24573 -1003.42130 248.12338 2.00991 640.91534 DYNA INTERN> 78.99987 123.12289 0.00000 35.82416 35.12815 DYNA EXTERN> -184.64940 -1186.25319 0.00000 -148.62463 0.00000 DYNA PRESS> 0.00000 -427.27689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.43121 241.02094 -1246.45215 291.90675 DYNA PROP> 21.24573 -999.75345 248.12338 5.67776 640.91534 DYNA INTERN> 78.99987 123.12289 0.00000 35.82416 35.12815 DYNA EXTERN> -184.64940 -1186.25319 0.00000 -148.62463 0.00000 DYNA PRESS> 0.00000 -427.27689 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 -1006.14094 249.48595 -1255.62689 302.15895 DYNA PROP> 20.30772 -1003.37042 255.87371 2.77052 -184.40465 DYNA INTERN> 70.83823 107.26143 0.00000 42.26554 40.55612 DYNA EXTERN> -190.97100 -1177.15971 0.00000 -148.41748 0.00000 DYNA PRESS> 0.00000 122.93643 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 -1005.64439 242.16934 -1247.81373 293.29760 DYNA PROP> 20.85994 -1003.42444 249.03110 2.21996 263.48480 DYNA INTERN> 83.17142 103.20572 0.00000 39.88466 37.36407 DYNA EXTERN> -177.90259 -1185.85688 0.00000 -147.68013 0.00000 DYNA PRESS> 0.00000 -175.65653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.64439 242.16934 -1247.81373 293.29760 DYNA PROP> 20.85994 -1001.74271 249.03110 3.90168 263.48480 DYNA INTERN> 83.17142 103.20572 0.00000 39.88466 37.36407 DYNA EXTERN> -177.90259 -1185.85688 0.00000 -147.68013 0.00000 DYNA PRESS> 0.00000 -175.65653 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 -1005.98423 252.90568 -1258.88992 306.30067 DYNA PROP> 20.46834 -1003.44348 259.46497 2.54075 15.30631 DYNA INTERN> 67.92122 107.17855 0.00000 34.54385 40.33285 DYNA EXTERN> -179.49198 -1181.01879 0.00000 -148.35561 0.00000 DYNA PRESS> 0.00000 -10.20421 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 -1005.83663 242.28927 -1248.12591 293.44286 DYNA PROP> 20.63919 -1003.38239 248.75956 2.45424 -134.02671 DYNA INTERN> 69.60403 105.99106 0.00000 51.71954 34.81649 DYNA EXTERN> -184.26189 -1175.96086 0.00000 -150.03428 0.00000 DYNA PRESS> 0.00000 89.35114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.14787 245.45852 -1245.60638 297.28121 AVER PROP> 21.13345 -997.82738 252.41997 2.32049 243.35617 AVER INTERN> 79.46714 112.40551 0.00000 40.56529 36.63692 AVER EXTERN> -183.52858 -1182.80542 0.00000 -148.34724 0.00000 AVER PRESS> 0.00000 -162.23745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1322.00000 6.81602 9.61945 8.79221 11.65037 FLUC PROP> 0.68507 6.85533 9.50824 0.41133 272.55657 FLUC INTERN> 6.23766 6.99594 0.00000 3.97845 4.06753 FLUC EXTERN> 6.70368 7.31772 0.00000 1.39306 0.00000 FLUC PRESS> 0.00000 181.70438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.01399702E-02 -2.01399702E-02 E AT STEP 0 : -987.74732 -987.74732 CORR. COEFFICIENT : -0.84808491 -0.84808491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1005.83663 242.28927 -1248.12591 293.44286 DYNA PROP> 20.63919 -1002.62377 248.75956 3.21286 -134.02671 DYNA INTERN> 69.60403 105.99106 0.00000 51.71954 34.81649 DYNA EXTERN> -184.26189 -1175.96086 0.00000 -150.03428 0.00000 DYNA PRESS> 0.00000 89.35114 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 -1005.81296 244.63498 -1250.44793 296.28380 DYNA PROP> 20.57961 -1003.30611 251.19750 2.50685 148.82737 DYNA INTERN> 74.76198 102.98122 0.00000 43.50429 40.98894 DYNA EXTERN> -180.47685 -1183.08001 0.00000 -149.12751 0.00000 DYNA PRESS> 0.00000 -99.21824 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 -1005.61138 230.45971 -1236.07108 279.11576 DYNA PROP> 20.57159 -1003.33194 237.13583 2.27944 567.68043 DYNA INTERN> 77.66467 117.19706 0.00000 36.70307 42.91862 DYNA EXTERN> -186.74048 -1171.34165 0.00000 -152.47237 0.00000 DYNA PRESS> 0.00000 -378.45362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03422 OLD TEMPERATURE - 279.1158 NEW TEMPERATURE - 298.5443 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9368440 VELOCITY : 2.47887847E-14 -1.69218184E-15 -3.29813339E-03 ANGULAR MOMENTUM : -108.63152 -57.783303 -3.69692143E-11 KINETIC ENERGY : 1.91293072E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.62110 246.44998 -1236.07108 298.48200 DYNA PROP> 20.57159 -987.39213 253.13016 2.22897 569.68563 DYNA INTERN> 77.66467 117.19706 0.00000 36.70307 42.91862 DYNA EXTERN> -186.74048 -1171.34165 0.00000 -152.47237 0.00000 DYNA PRESS> 0.00000 -379.79042 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 -989.23754 235.74184 -1224.97938 285.51309 DYNA PROP> 21.51909 -987.14398 242.86638 2.09356 27.21837 DYNA INTERN> 79.76103 119.64371 0.00000 45.53165 34.62873 DYNA EXTERN> -172.05906 -1184.76309 0.00000 -147.72236 0.00000 DYNA PRESS> 0.00000 -18.14558 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 -989.44422 255.56760 -1245.01182 309.52459 DYNA PROP> 21.07777 -986.96497 262.37612 2.47925 -477.68338 DYNA INTERN> 79.20422 116.09156 0.00000 41.99404 36.36393 DYNA EXTERN> -180.33819 -1196.43785 0.00000 -141.88953 0.00000 DYNA PRESS> 0.00000 318.45559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99237 OLD TEMPERATURE - 309.5246 NEW TEMPERATURE - 304.8222 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.9173808 VELOCITY : 2.71453644E-15 2.58303313E-15 4.24212467E-03 ANGULAR MOMENTUM : -18.899488 -32.478369 1.41377528E-10 KINETIC ENERGY : 3.16467900E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.36127 251.65054 -1245.01182 304.78054 DYNA PROP> 21.07777 -991.09420 258.45790 2.26707 -478.17154 DYNA INTERN> 79.20422 116.09156 0.00000 41.99404 36.36393 DYNA EXTERN> -180.33819 -1196.43785 0.00000 -141.88953 0.00000 DYNA PRESS> 0.00000 318.78102 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 -993.32108 234.68278 -1228.00385 284.23043 DYNA PROP> 20.82630 -991.11492 241.53147 2.20616 52.50717 DYNA INTERN> 76.79487 128.62229 0.00000 44.40743 35.80153 DYNA EXTERN> -188.66236 -1176.65767 0.00000 -148.30995 0.00000 DYNA PRESS> 0.00000 -35.00478 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 -993.35081 244.56619 -1237.91700 296.20050 DYNA PROP> 20.93318 -991.11599 251.50567 2.23481 1100.86650 DYNA INTERN> 89.71369 108.16999 0.00000 40.74964 36.03726 DYNA EXTERN> -197.93791 -1162.22959 0.00000 -152.42008 0.00000 DYNA PRESS> 0.00000 -733.91100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.35081 244.56619 -1237.91700 296.20050 DYNA PROP> 20.93318 -990.14896 251.50567 3.20184 1100.86650 DYNA INTERN> 89.71369 108.16999 0.00000 40.74964 36.03726 DYNA EXTERN> -197.93791 -1162.22959 0.00000 -152.42008 0.00000 DYNA PRESS> 0.00000 -733.91100 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 -993.43484 253.61178 -1247.04662 307.15584 DYNA PROP> 21.13624 -991.13849 260.43487 2.29635 287.34247 DYNA INTERN> 72.87891 117.91488 0.00000 36.99623 34.23102 DYNA EXTERN> -174.26824 -1185.41303 0.00000 -149.38638 0.00000 DYNA PRESS> 0.00000 -191.56165 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 -992.74291 236.44771 -1229.19062 286.36799 DYNA PROP> 21.05913 -991.01655 243.67363 1.72636 208.98140 DYNA INTERN> 75.07863 135.38418 0.00000 40.48736 39.65900 DYNA EXTERN> -183.06104 -1188.85425 0.00000 -147.88452 0.00000 DYNA PRESS> 0.00000 -139.32094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661800 1323.60000 -992.74291 236.44771 -1229.19062 286.36799 DYNA PROP> 21.05913 -990.95737 243.67363 1.78555 208.98140 DYNA INTERN> 75.07863 135.38418 0.00000 40.48736 39.65900 DYNA EXTERN> -183.06104 -1188.85425 0.00000 -147.88452 0.00000 DYNA PRESS> 0.00000 -139.32094 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 -993.00328 248.24534 -1241.24861 300.65640 DYNA PROP> 21.44532 -991.06710 255.20020 1.93618 104.94000 DYNA INTERN> 86.74057 111.26532 0.00000 42.64736 37.99069 DYNA EXTERN> -178.05888 -1193.35081 0.00000 -148.48287 0.00000 DYNA PRESS> 0.00000 -69.96000 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 -993.53283 242.94298 -1236.47581 294.23458 DYNA PROP> 20.20402 -991.08045 249.51736 2.45238 261.62437 DYNA INTERN> 72.00020 131.28210 0.00000 40.57243 37.05462 DYNA EXTERN> -190.17947 -1177.91910 0.00000 -149.28658 0.00000 DYNA PRESS> 0.00000 -174.41624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.99234 246.72804 -1241.72038 298.81876 AVER PROP> 20.88413 -992.72220 253.54072 2.27014 250.96834 AVER INTERN> 78.90651 114.89567 0.00000 41.38526 35.42253 AVER EXTERN> -181.64249 -1182.06952 0.00000 -148.61835 0.00000 AVER PRESS> 0.00000 -167.31223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1324.00000 5.53502 9.16304 8.80995 11.09760 FLUC PROP> 0.64467 5.54352 9.00614 0.38815 311.06155 FLUC INTERN> 6.25320 8.37803 0.00000 5.49811 4.28837 FLUC EXTERN> 6.94031 8.37255 0.00000 2.85645 0.00000 FLUC PRESS> 0.00000 207.37437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.91236388E-03 9.91236388E-03 E AT STEP 0 : -997.68334 -997.68334 CORR. COEFFICIENT : 0.51617964 0.51617964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.53283 242.94298 -1236.47581 294.23458 DYNA PROP> 20.20402 -992.16405 249.51736 1.36878 261.62437 DYNA INTERN> 72.00020 131.28210 0.00000 40.57243 37.05462 DYNA EXTERN> -190.17947 -1177.91910 0.00000 -149.28658 0.00000 DYNA PRESS> 0.00000 -174.41624 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 -992.79277 243.56969 -1236.36246 294.99361 DYNA PROP> 21.65353 -991.08652 250.88902 1.70625 264.57491 DYNA INTERN> 90.94805 103.79075 0.00000 43.46747 35.82314 DYNA EXTERN> -177.30665 -1183.59981 0.00000 -149.48541 0.00000 DYNA PRESS> 0.00000 -176.38327 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 -993.42819 249.37425 -1242.80244 302.02366 DYNA PROP> 20.57210 -990.98681 256.07330 2.44138 441.88185 DYNA INTERN> 85.32759 111.20539 0.00000 44.08377 25.71015 DYNA EXTERN> -171.86760 -1190.05124 0.00000 -147.21051 0.00000 DYNA PRESS> 0.00000 -294.58790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.42819 249.37425 -1242.80244 302.02366 DYNA PROP> 20.57210 -989.49001 256.07330 3.93818 441.88185 DYNA INTERN> 85.32759 111.20539 0.00000 44.08377 25.71015 DYNA EXTERN> -171.86760 -1190.05124 0.00000 -147.21051 0.00000 DYNA PRESS> 0.00000 -294.58790 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 -993.23570 248.18555 -1241.42125 300.58399 DYNA PROP> 21.40219 -991.12946 255.41680 2.10625 775.69793 DYNA INTERN> 82.37831 110.30023 0.00000 50.48862 33.74015 DYNA EXTERN> -191.48843 -1174.86725 0.00000 -151.97289 0.00000 DYNA PRESS> 0.00000 -517.13195 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 -993.21156 252.00807 -1245.21963 305.21354 DYNA PROP> 20.59390 -991.04501 258.90048 2.16655 143.22677 DYNA INTERN> 75.47183 105.56338 0.00000 44.83495 37.94475 DYNA EXTERN> -172.69936 -1185.22305 0.00000 -151.11214 0.00000 DYNA PRESS> 0.00000 -95.48451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.21156 252.00807 -1245.21963 305.21354 DYNA PROP> 20.59390 -992.21896 258.90048 0.99260 143.22677 DYNA INTERN> 75.47183 105.56338 0.00000 44.83495 37.94475 DYNA EXTERN> -172.69936 -1185.22305 0.00000 -151.11214 0.00000 DYNA PRESS> 0.00000 -95.48451 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 -993.93339 254.74856 -1248.68194 308.53263 DYNA PROP> 19.82595 -990.92645 261.15845 3.00693 502.24697 DYNA INTERN> 70.24063 116.05489 0.00000 33.65118 39.19335 DYNA EXTERN> -169.17291 -1187.99277 0.00000 -150.65632 0.00000 DYNA PRESS> 0.00000 -334.83131 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 -992.92854 231.96472 -1224.89326 280.93852 DYNA PROP> 21.26906 -991.01473 239.32761 1.91382 315.09369 DYNA INTERN> 68.56140 127.34381 0.00000 36.61906 35.24659 DYNA EXTERN> -172.26223 -1171.20082 0.00000 -149.20107 0.00000 DYNA PRESS> 0.00000 -210.06246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662600 1325.20000 -992.92854 231.96472 -1224.89326 280.93852 DYNA PROP> 21.26906 -988.81498 239.32761 4.11357 315.09369 DYNA INTERN> 68.56140 127.34381 0.00000 36.61906 35.24659 DYNA EXTERN> -172.26223 -1171.20082 0.00000 -149.20107 0.00000 DYNA PRESS> 0.00000 -210.06246 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 -993.34245 256.01414 -1249.35658 310.06540 DYNA PROP> 20.57585 -991.03369 262.99976 2.30876 350.04827 DYNA INTERN> 82.60090 109.23876 0.00000 41.03529 36.02422 DYNA EXTERN> -195.08460 -1177.20216 0.00000 -145.96900 0.00000 DYNA PRESS> 0.00000 -233.36551 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 -992.82504 244.91319 -1237.73823 296.62076 DYNA PROP> 21.35536 -990.94589 252.32295 1.87914 -190.74251 DYNA INTERN> 79.10978 116.01121 0.00000 39.37578 36.70554 DYNA EXTERN> -181.42438 -1188.55048 0.00000 -138.96568 0.00000 DYNA PRESS> 0.00000 127.16167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.82504 244.91319 -1237.73823 296.62076 DYNA PROP> 21.35536 -988.06799 252.32295 4.75704 -190.74251 DYNA INTERN> 79.10978 116.01121 0.00000 39.37578 36.70554 DYNA EXTERN> -181.42438 -1188.55048 0.00000 -138.96568 0.00000 DYNA PRESS> 0.00000 127.16167 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 -994.06975 254.80800 -1248.87775 308.60462 DYNA PROP> 19.96878 -990.93627 261.16073 3.13347 440.20415 DYNA INTERN> 69.84141 111.83666 0.00000 34.81642 36.08552 DYNA EXTERN> -184.97199 -1171.53939 0.00000 -144.94637 0.00000 DYNA PRESS> 0.00000 -293.46943 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 -993.64137 248.14377 -1241.78514 300.53339 DYNA PROP> 20.69972 -991.03202 254.78309 2.60936 241.21700 DYNA INTERN> 74.53285 108.90180 0.00000 40.78188 42.41445 DYNA EXTERN> -179.07798 -1181.98323 0.00000 -147.35491 0.00000 DYNA PRESS> 0.00000 -160.81133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.32966 246.40729 -1239.73695 298.43030 AVER PROP> 20.83752 -991.02717 253.31461 2.30249 265.32496 AVER INTERN> 77.15149 114.87306 0.00000 42.24867 35.57992 AVER EXTERN> -182.44197 -1179.04681 0.00000 -148.10132 0.00000 AVER PRESS> 0.00000 -176.88331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1326.00000 0.42318 8.34139 8.63236 10.10247 FLUC PROP> 0.67692 0.07773 8.06958 0.45987 264.69723 FLUC INTERN> 6.25085 7.17788 0.00000 4.27291 4.21602 FLUC EXTERN> 6.41788 6.92804 0.00000 3.61436 0.00000 FLUC PRESS> 0.00000 176.46482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.10095515E-04 1.10095515E-04 E AT STEP 0 : -991.08227 -991.08227 CORR. COEFFICIENT : 0.40887618 0.40887618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.64137 248.14377 -1241.78514 300.53339 DYNA PROP> 20.69972 -992.12693 254.78309 1.51445 241.21700 DYNA INTERN> 74.53285 108.90180 0.00000 40.78188 42.41445 DYNA EXTERN> -179.07798 -1181.98323 0.00000 -147.35491 0.00000 DYNA PRESS> 0.00000 -160.81133 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 -993.40343 253.44392 -1246.84735 306.95255 DYNA PROP> 20.74488 -990.89854 260.19536 2.50488 13.65326 DYNA INTERN> 73.15579 112.93346 0.00000 42.40442 34.66469 DYNA EXTERN> -182.99362 -1182.89169 0.00000 -144.12040 0.00000 DYNA PRESS> 0.00000 -9.10217 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 -994.22683 266.96337 -1261.19020 323.32630 DYNA PROP> 20.02226 -990.92779 273.07509 3.29904 462.56437 DYNA INTERN> 68.10118 108.07605 0.00000 38.01531 36.45471 DYNA EXTERN> -181.00606 -1183.75844 0.00000 -147.07296 0.00000 DYNA PRESS> 0.00000 -308.37625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99059 OLD TEMPERATURE - 323.3263 NEW TEMPERATURE - 317.2692 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533821E-02 -1.8190145 VELOCITY : -6.93334325E-15 -2.73278150E-14 3.97429475E-03 ANGULAR MOMENTUM : 24.081279 96.590548 -9.10296352E-10 KINETIC ENERGY : 2.77768476E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.27798 261.91222 -1261.19020 317.20872 DYNA PROP> 20.02226 -997.24558 268.02107 2.03241 461.77192 DYNA INTERN> 68.10118 108.07605 0.00000 38.01531 36.45471 DYNA EXTERN> -181.00606 -1183.75844 0.00000 -147.07296 0.00000 DYNA PRESS> 0.00000 -307.84795 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 -998.06241 243.91233 -1241.97474 295.40859 DYNA PROP> 20.95509 -996.17591 251.02507 1.88650 -65.31909 DYNA INTERN> 78.42824 117.84348 0.00000 41.06557 35.22705 DYNA EXTERN> -181.23555 -1185.17188 0.00000 -148.13165 0.00000 DYNA PRESS> 0.00000 43.54606 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 -998.99206 249.03863 -1248.03069 301.61718 DYNA PROP> 19.64904 -996.14385 255.24280 2.84821 319.52994 DYNA INTERN> 69.81431 120.51966 0.00000 38.11083 31.56042 DYNA EXTERN> -186.51678 -1173.03227 0.00000 -148.48685 0.00000 DYNA PRESS> 0.00000 -213.01996 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> 663400 1326.80000 -998.99206 249.03863 -1248.03069 301.61718 DYNA PROP> 19.64904 -996.25181 255.24280 2.74025 319.52994 DYNA INTERN> 69.81431 120.51966 0.00000 38.11083 31.56042 DYNA EXTERN> -186.51678 -1173.03227 0.00000 -148.48685 0.00000 DYNA PRESS> 0.00000 -213.01996 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 -997.83469 228.81075 -1226.64544 277.11867 DYNA PROP> 22.25568 -996.33437 236.52272 1.50032 -280.43370 DYNA INTERN> 87.20433 110.37875 0.00000 44.17739 29.85513 DYNA EXTERN> -176.89601 -1173.34878 0.00000 -148.01626 0.00000 DYNA PRESS> 0.00000 186.95580 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 -998.63785 241.91254 -1240.55040 292.98659 DYNA PROP> 20.72792 -996.23473 248.85463 2.40312 294.87654 DYNA INTERN> 78.52829 118.14112 0.00000 46.27534 36.06835 DYNA EXTERN> -184.96695 -1183.85172 0.00000 -150.74482 0.00000 DYNA PRESS> 0.00000 -196.58436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.63785 241.91254 -1240.55040 292.98659 DYNA PROP> 20.72792 -996.13294 248.85463 2.50492 294.87654 DYNA INTERN> 78.52829 118.14112 0.00000 46.27534 36.06835 DYNA EXTERN> -184.96695 -1183.85172 0.00000 -150.74482 0.00000 DYNA PRESS> 0.00000 -196.58436 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 -997.87791 232.88582 -1230.76373 282.05409 DYNA PROP> 21.82073 -996.29911 240.56900 1.57880 441.21366 DYNA INTERN> 75.49489 109.81669 0.00000 43.39087 39.72200 DYNA EXTERN> -172.20836 -1175.94197 0.00000 -151.03785 0.00000 DYNA PRESS> 0.00000 -294.14244 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 -998.60636 246.21644 -1244.82280 298.19915 DYNA PROP> 20.50031 -996.17766 253.07989 2.42870 545.54092 DYNA INTERN> 77.45423 103.72085 0.00000 39.02321 38.21854 DYNA EXTERN> -173.44299 -1183.17115 0.00000 -146.62548 0.00000 DYNA PRESS> 0.00000 -363.69394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.60636 246.21644 -1244.82280 298.19915 DYNA PROP> 20.50031 -994.71468 253.07989 3.89168 545.54092 DYNA INTERN> 77.45423 103.72085 0.00000 39.02321 38.21854 DYNA EXTERN> -173.44299 -1183.17115 0.00000 -146.62548 0.00000 DYNA PRESS> 0.00000 -363.69394 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 -998.93234 248.63157 -1247.56391 301.12418 DYNA PROP> 20.43536 -996.12191 255.28414 2.81043 178.44213 DYNA INTERN> 63.66211 118.13898 0.00000 36.11728 34.95564 DYNA EXTERN> -179.36316 -1177.83622 0.00000 -143.23854 0.00000 DYNA PRESS> 0.00000 -118.96142 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 -997.96048 238.48921 -1236.44969 288.84051 DYNA PROP> 21.90319 -996.20337 245.91509 1.75711 -551.39297 DYNA INTERN> 82.56789 118.29728 0.00000 41.23721 36.77917 DYNA EXTERN> -178.79398 -1191.64954 0.00000 -144.88772 0.00000 DYNA PRESS> 0.00000 367.59532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.45337 245.51240 -1242.96577 297.34648 AVER PROP> 20.92922 -995.14604 252.43509 2.30733 241.37155 AVER INTERN> 77.55311 112.54277 0.00000 41.29608 36.27377 AVER EXTERN> -180.72493 -1182.85336 0.00000 -147.05323 0.00000 AVER PRESS> 0.00000 -160.91436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1328.00000 2.12356 8.57159 8.51640 10.38128 FLUC PROP> 0.69344 2.09064 8.33105 0.42897 264.60414 FLUC INTERN> 6.07310 7.17459 0.00000 4.26854 4.41586 FLUC EXTERN> 8.58352 7.79255 0.00000 2.33678 0.00000 FLUC PRESS> 0.00000 176.40276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.03829692E-03 -5.03829692E-03 E AT STEP 0 : -992.62438 -992.62438 CORR. COEFFICIENT : -0.69568554 -0.69568554 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.96048 238.48921 -1236.44969 288.84051 DYNA PROP> 21.90319 -995.37176 245.91509 2.58872 -551.39297 DYNA INTERN> 82.56789 118.29728 0.00000 41.23721 36.77917 DYNA EXTERN> -178.79398 -1191.64954 0.00000 -144.88772 0.00000 DYNA PRESS> 0.00000 367.59532 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 -999.06077 251.37216 -1250.43293 304.44338 DYNA PROP> 20.47816 -996.16341 257.80829 2.89736 389.66733 DYNA INTERN> 74.55764 106.14454 0.00000 38.11297 41.48292 DYNA EXTERN> -190.37652 -1168.52169 0.00000 -151.83280 0.00000 DYNA PRESS> 0.00000 -259.77822 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 -998.44692 247.28289 -1245.72981 299.49076 DYNA PROP> 21.68627 -996.04734 254.21724 2.39958 178.70482 DYNA INTERN> 86.37469 101.59489 0.00000 44.07846 34.65765 DYNA EXTERN> -185.61106 -1181.67835 0.00000 -145.14610 0.00000 DYNA PRESS> 0.00000 -119.13655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44692 247.28289 -1245.72981 299.49076 DYNA PROP> 21.68627 -996.44280 254.21724 2.00412 178.70482 DYNA INTERN> 86.37469 101.59489 0.00000 44.07846 34.65765 DYNA EXTERN> -185.61106 -1181.67835 0.00000 -145.14610 0.00000 DYNA PRESS> 0.00000 -119.13655 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 -998.04823 251.70307 -1249.75129 304.84415 DYNA PROP> 21.77607 -996.13457 259.13239 1.91366 577.20534 DYNA INTERN> 79.42709 116.95372 0.00000 46.41866 37.99271 DYNA EXTERN> -197.37197 -1185.85950 0.00000 -147.31200 0.00000 DYNA PRESS> 0.00000 -384.80356 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 -998.18584 238.55231 -1236.73816 288.91693 DYNA PROP> 22.10841 -996.02195 245.89792 2.16390 401.38403 DYNA INTERN> 87.72372 106.21013 0.00000 46.36664 38.04813 DYNA EXTERN> -190.48062 -1179.90871 0.00000 -144.69745 0.00000 DYNA PRESS> 0.00000 -267.58935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18584 238.55231 -1236.73816 288.91693 DYNA PROP> 22.10841 -994.95361 245.89792 3.23223 401.38403 DYNA INTERN> 87.72372 106.21013 0.00000 46.36664 38.04813 DYNA EXTERN> -190.48062 -1179.90871 0.00000 -144.69745 0.00000 DYNA PRESS> 0.00000 -267.58935 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 -998.39799 249.85811 -1248.25610 302.60967 DYNA PROP> 21.50014 -996.04354 256.83053 2.35445 308.45210 DYNA INTERN> 80.46762 115.95196 0.00000 34.50329 39.60221 DYNA EXTERN> -195.63523 -1177.45241 0.00000 -145.69353 0.00000 DYNA PRESS> 0.00000 -205.63473 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 -998.58897 244.02308 -1242.61205 295.54272 DYNA PROP> 20.96696 -995.97746 250.77243 2.61151 -89.04246 DYNA INTERN> 80.56410 111.74945 0.00000 36.96260 34.76360 DYNA EXTERN> -185.65859 -1174.11425 0.00000 -146.87896 0.00000 DYNA PRESS> 0.00000 59.36164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58897 244.02308 -1242.61205 295.54272 DYNA PROP> 20.96696 -994.93240 250.77243 3.65657 -89.04246 DYNA INTERN> 80.56410 111.74945 0.00000 36.96260 34.76360 DYNA EXTERN> -185.65859 -1174.11425 0.00000 -146.87896 0.00000 DYNA PRESS> 0.00000 59.36164 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 -998.20657 239.55211 -1237.75868 290.12781 DYNA PROP> 21.73970 -996.03917 246.84202 2.16740 460.17646 DYNA INTERN> 90.93916 106.43161 0.00000 37.84963 33.34841 DYNA EXTERN> -174.63727 -1185.09428 0.00000 -146.59595 0.00000 DYNA PRESS> 0.00000 -306.78430 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 -998.71909 249.07703 -1247.79611 301.66369 DYNA PROP> 20.81070 -996.09763 255.81504 2.62145 334.31712 DYNA INTERN> 75.76340 112.62746 0.00000 38.90325 36.47821 DYNA EXTERN> -194.06824 -1173.75061 0.00000 -143.74958 0.00000 DYNA PRESS> 0.00000 -222.87808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71909 249.07703 -1247.79611 301.66369 DYNA PROP> 20.81070 -997.11300 255.81504 1.60609 334.31712 DYNA INTERN> 75.76340 112.62746 0.00000 38.90325 36.47821 DYNA EXTERN> -194.06824 -1173.75061 0.00000 -143.74958 0.00000 DYNA PRESS> 0.00000 -222.87808 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 -997.95627 232.98603 -1230.94230 282.17546 DYNA PROP> 21.35627 -996.06455 240.33427 1.89172 215.01049 DYNA INTERN> 81.87613 110.08699 0.00000 46.46588 38.62298 DYNA EXTERN> -185.14880 -1181.26623 0.00000 -141.57925 0.00000 DYNA PRESS> 0.00000 -143.34033 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 -998.50589 252.71512 -1251.22102 306.06988 DYNA PROP> 20.92868 -996.04485 259.42544 2.46105 192.88281 DYNA INTERN> 78.05409 109.70988 0.00000 44.73766 28.50925 DYNA EXTERN> -180.82643 -1187.76730 0.00000 -143.63818 0.00000 DYNA PRESS> 0.00000 -128.58854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.40749 244.70545 -1243.11294 296.36915 AVER PROP> 21.22219 -996.07084 251.71551 2.33665 251.66953 AVER INTERN> 79.28207 110.59244 0.00000 41.74900 36.74252 AVER EXTERN> -183.56889 -1182.04660 0.00000 -145.86348 0.00000 AVER PRESS> 0.00000 -167.77969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1330.00000 0.38425 9.13962 9.37119 11.06924 FLUC PROP> 0.62635 0.07020 8.91782 0.41485 248.38693 FLUC INTERN> 6.00766 6.75518 0.00000 4.20303 4.22648 FLUC EXTERN> 7.69603 7.11148 0.00000 2.71704 0.00000 FLUC PRESS> 0.00000 165.59129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.89502686E-05 5.89502686E-05 E AT STEP 0 : -996.10034 -996.10034 CORR. COEFFICIENT : 0.24240773 0.24240773 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.50589 252.71512 -1251.22102 306.06988 DYNA PROP> 20.92868 -997.53663 259.42544 0.96926 192.88281 DYNA INTERN> 78.05409 109.70988 0.00000 44.73766 28.50925 DYNA EXTERN> -180.82643 -1187.76730 0.00000 -143.63818 0.00000 DYNA PRESS> 0.00000 -128.58854 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 -998.11090 252.08128 -1250.19218 305.30221 DYNA PROP> 21.95158 -996.19169 259.25573 1.91921 487.33300 DYNA INTERN> 76.28066 111.79798 0.00000 42.24155 37.37125 DYNA EXTERN> -188.59776 -1182.76252 0.00000 -146.52333 0.00000 DYNA PRESS> 0.00000 -324.88867 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 -998.81761 246.13928 -1244.95690 298.10571 DYNA PROP> 20.71572 -996.00492 252.73454 2.81269 361.59775 DYNA INTERN> 76.97406 109.96034 0.00000 39.56976 40.82152 DYNA EXTERN> -182.74477 -1177.59827 0.00000 -151.93954 0.00000 DYNA PRESS> 0.00000 -241.06517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81761 246.13928 -1244.95690 298.10571 DYNA PROP> 20.71572 -993.91096 252.73454 4.90666 361.59775 DYNA INTERN> 76.97406 109.96034 0.00000 39.56976 40.82152 DYNA EXTERN> -182.74477 -1177.59827 0.00000 -151.93954 0.00000 DYNA PRESS> 0.00000 -241.06517 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 -998.31410 231.49469 -1229.80880 280.36926 DYNA PROP> 21.04565 -996.09365 238.45421 2.22046 47.84451 DYNA INTERN> 77.36741 114.35114 0.00000 50.76303 47.69790 DYNA EXTERN> -178.05320 -1192.86657 0.00000 -149.06850 0.00000 DYNA PRESS> 0.00000 -31.89634 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 -998.58149 260.48720 -1259.06869 315.48285 DYNA PROP> 20.86383 -996.00381 267.22791 2.57768 757.00189 DYNA INTERN> 75.56200 107.83634 0.00000 37.58270 38.33917 DYNA EXTERN> -184.97695 -1185.52880 0.00000 -147.88316 0.00000 DYNA PRESS> 0.00000 -504.66793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58149 260.48720 -1259.06869 315.48285 DYNA PROP> 20.86383 -994.66905 267.22791 3.91245 757.00189 DYNA INTERN> 75.56200 107.83634 0.00000 37.58270 38.33917 DYNA EXTERN> -184.97695 -1185.52880 0.00000 -147.88316 0.00000 DYNA PRESS> 0.00000 -504.66793 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 -998.02958 236.68715 -1234.71673 286.65798 DYNA PROP> 22.03974 -996.10289 244.13066 1.92669 285.91950 DYNA INTERN> 88.13763 121.00473 0.00000 40.34598 33.87399 DYNA EXTERN> -196.53915 -1171.16525 0.00000 -150.37466 0.00000 DYNA PRESS> 0.00000 -190.61300 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 -998.55533 255.71760 -1254.27294 309.70626 DYNA PROP> 20.69830 -996.03799 262.77269 2.51735 -81.68497 DYNA INTERN> 75.18522 115.77446 0.00000 35.62340 36.18636 DYNA EXTERN> -191.77675 -1178.16181 0.00000 -147.10381 0.00000 DYNA PRESS> 0.00000 54.45665 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> 665600 1331.20000 -998.55533 255.71760 -1254.27294 309.70626 DYNA PROP> 20.69830 -997.20126 262.77269 1.35408 -81.68497 DYNA INTERN> 75.18522 115.77446 0.00000 35.62340 36.18636 DYNA EXTERN> -191.77675 -1178.16181 0.00000 -147.10381 0.00000 DYNA PRESS> 0.00000 54.45665 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 -998.22718 242.44210 -1240.66928 293.62795 DYNA PROP> 21.56800 -996.08077 249.92760 2.14642 86.99466 DYNA INTERN> 72.20865 134.77695 0.00000 32.68037 32.44458 DYNA EXTERN> -182.03808 -1189.69809 0.00000 -141.04366 0.00000 DYNA PRESS> 0.00000 -57.99644 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 -997.94962 241.27016 -1239.21978 292.20858 DYNA PROP> 22.08743 -996.02930 248.92642 1.92032 536.72577 DYNA INTERN> 90.19994 106.45627 0.00000 42.13319 36.35891 DYNA EXTERN> -181.42281 -1189.37419 0.00000 -143.57109 0.00000 DYNA PRESS> 0.00000 -357.81718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.94962 241.27016 -1239.21978 292.20858 DYNA PROP> 22.08743 -993.02839 248.92642 4.92123 536.72577 DYNA INTERN> 90.19994 106.45627 0.00000 42.13319 36.35891 DYNA EXTERN> -181.42281 -1189.37419 0.00000 -143.57109 0.00000 DYNA PRESS> 0.00000 -357.81718 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 -997.77510 237.65089 -1235.42598 287.82519 DYNA PROP> 22.24832 -996.08937 245.56974 1.68572 305.72993 DYNA INTERN> 89.22210 117.59866 0.00000 38.47316 37.25723 DYNA EXTERN> -175.51518 -1198.61060 0.00000 -143.85137 0.00000 DYNA PRESS> 0.00000 -203.81995 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 -998.14277 236.64084 -1234.78361 286.60189 DYNA PROP> 22.03476 -996.04951 244.20647 2.09326 325.70573 DYNA INTERN> 92.38640 114.71052 0.00000 39.58325 31.35623 DYNA EXTERN> -186.42905 -1178.47799 0.00000 -147.91297 0.00000 DYNA PRESS> 0.00000 -217.13715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.40859 246.63472 -1245.04331 298.70574 AVER PROP> 21.20522 -996.04981 253.71066 2.35878 245.24953 AVER INTERN> 80.09492 114.20240 0.00000 39.16507 36.68089 AVER EXTERN> -182.24716 -1186.35459 0.00000 -146.58484 0.00000 AVER PRESS> 0.00000 -163.49969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1332.00000 0.38431 8.46706 8.71625 10.25467 FLUC PROP> 0.65209 0.07504 8.24024 0.42059 266.71395 FLUC INTERN> 6.44192 6.49475 0.00000 4.21707 4.57063 FLUC EXTERN> 6.16295 7.37047 0.00000 3.40211 0.00000 FLUC PRESS> 0.00000 177.80930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71821193E-04 1.71821193E-04 E AT STEP 0 : -996.13580 -996.13580 CORR. COEFFICIENT : 0.66100964 0.66100964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.14277 236.64084 -1234.78361 286.60189 DYNA PROP> 22.03476 -995.26117 244.20647 2.88161 325.70573 DYNA INTERN> 92.38640 114.71052 0.00000 39.58325 31.35623 DYNA EXTERN> -186.42905 -1178.47799 0.00000 -147.91297 0.00000 DYNA PRESS> 0.00000 -217.13715 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 -998.41008 251.41122 -1249.82130 304.49069 DYNA PROP> 21.02238 -996.01833 258.68126 2.39175 416.58791 DYNA INTERN> 71.60607 115.88763 0.00000 40.77928 40.57570 DYNA EXTERN> -180.73236 -1185.24280 0.00000 -152.69481 0.00000 DYNA PRESS> 0.00000 -277.72527 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 -997.77816 229.53845 -1227.31661 278.00000 DYNA PROP> 22.24048 -996.09859 237.36086 1.67958 102.25474 DYNA INTERN> 82.01666 134.04514 0.00000 31.86652 34.85378 DYNA EXTERN> -177.35235 -1178.57607 0.00000 -154.17030 0.00000 DYNA PRESS> 0.00000 -68.16982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666200 1332.40000 -997.77816 229.53845 -1227.31661 278.00000 DYNA PROP> 22.24048 -995.08314 237.36086 2.69502 102.25474 DYNA INTERN> 82.01666 134.04514 0.00000 31.86652 34.85378 DYNA EXTERN> -177.35235 -1178.57607 0.00000 -154.17030 0.00000 DYNA PRESS> 0.00000 -68.16982 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 -998.48035 256.85965 -1255.34001 311.08943 DYNA PROP> 20.36698 -996.10041 263.62517 2.37994 410.33604 DYNA INTERN> 76.54678 116.31058 0.00000 37.25236 42.00071 DYNA EXTERN> -180.41323 -1195.72609 0.00000 -151.31111 0.00000 DYNA PRESS> 0.00000 -273.55736 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 -998.35036 246.93860 -1245.28896 299.07378 DYNA PROP> 20.71265 -996.04813 253.69606 2.30223 1.42829 DYNA INTERN> 80.70770 113.65385 0.00000 46.05465 37.39735 DYNA EXTERN> -182.46999 -1194.37338 0.00000 -146.25914 0.00000 DYNA PRESS> 0.00000 -0.95220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35036 246.93860 -1245.28896 299.07378 DYNA PROP> 20.71265 -995.98081 253.69606 2.36955 1.42829 DYNA INTERN> 80.70770 113.65385 0.00000 46.05465 37.39735 DYNA EXTERN> -182.46999 -1194.37338 0.00000 -146.25914 0.00000 DYNA PRESS> 0.00000 -0.95220 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 -998.24282 248.07958 -1246.32240 300.45565 DYNA PROP> 20.76077 -996.01377 255.02088 2.22905 286.85688 DYNA INTERN> 76.02324 105.75279 0.00000 42.92462 35.28084 DYNA EXTERN> -181.16555 -1178.19682 0.00000 -146.94153 0.00000 DYNA PRESS> 0.00000 -191.23792 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 -997.56163 247.01919 -1244.58082 299.17139 DYNA PROP> 22.48442 -996.07310 254.68298 1.48853 623.36984 DYNA INTERN> 89.93980 100.95138 0.00000 42.84547 39.01405 DYNA EXTERN> -182.12977 -1188.83841 0.00000 -146.36335 0.00000 DYNA PRESS> 0.00000 -415.57990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56163 247.01919 -1244.58082 299.17139 DYNA PROP> 22.48442 -993.92121 254.68298 3.64042 623.36984 DYNA INTERN> 89.93980 100.95138 0.00000 42.84547 39.01405 DYNA EXTERN> -182.12977 -1188.83841 0.00000 -146.36335 0.00000 DYNA PRESS> 0.00000 -415.57990 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 -998.26495 242.19883 -1240.46378 293.33332 DYNA PROP> 21.32319 -996.03594 249.23043 2.22901 295.03998 DYNA INTERN> 81.65916 114.49667 0.00000 48.10097 37.06521 DYNA EXTERN> -181.80011 -1193.68351 0.00000 -146.30217 0.00000 DYNA PRESS> 0.00000 -196.69332 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 -998.71677 255.54514 -1254.26191 309.49739 DYNA PROP> 20.62881 -996.05668 262.07573 2.66010 -68.64032 DYNA INTERN> 79.24425 106.13783 0.00000 37.93156 32.96780 DYNA EXTERN> -180.33393 -1181.05457 0.00000 -149.15487 0.00000 DYNA PRESS> 0.00000 45.76022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71677 255.54514 -1254.26191 309.49739 DYNA PROP> 20.62881 -998.00217 262.07573 0.71461 -68.64032 DYNA INTERN> 79.24425 106.13783 0.00000 37.93156 32.96780 DYNA EXTERN> -180.33393 -1181.05457 0.00000 -149.15487 0.00000 DYNA PRESS> 0.00000 45.76022 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 -997.46003 220.34307 -1217.80310 266.86324 DYNA PROP> 22.10632 -996.10247 228.13264 1.35756 324.20293 DYNA INTERN> 85.47820 118.95631 0.00000 42.42441 39.54639 DYNA EXTERN> -175.53572 -1182.09218 0.00000 -146.58051 0.00000 DYNA PRESS> 0.00000 -216.13528 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 -998.45358 238.67388 -1237.12746 289.06416 DYNA PROP> 20.50558 -995.97489 245.34260 2.47868 -20.67662 DYNA INTERN> 71.89638 118.13434 0.00000 36.75599 45.45774 DYNA EXTERN> -179.16901 -1187.34043 0.00000 -142.86247 0.00000 DYNA PRESS> 0.00000 13.78442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.37060 245.17287 -1243.54347 296.93526 AVER PROP> 20.95783 -996.05709 252.11222 2.31351 271.20105 AVER INTERN> 78.67274 113.35730 0.00000 41.43231 37.78877 AVER EXTERN> -181.83129 -1184.09640 0.00000 -148.86691 0.00000 AVER PRESS> 0.00000 -180.80070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1334.00000 0.38470 8.58159 8.83489 10.39339 FLUC PROP> 0.65896 0.05680 8.34310 0.41439 265.45162 FLUC INTERN> 6.18670 6.87079 0.00000 4.10315 4.46137 FLUC EXTERN> 6.25190 7.18355 0.00000 3.23205 0.00000 FLUC PRESS> 0.00000 176.96775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01824799E-05 3.01824799E-05 E AT STEP 0 : -996.07220 -996.07220 CORR. COEFFICIENT : 0.15338679 0.15338679 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45358 238.67388 -1237.12746 289.06416 DYNA PROP> 20.50558 -995.90696 245.34260 2.54662 -20.67662 DYNA INTERN> 71.89638 118.13434 0.00000 36.75599 45.45774 DYNA EXTERN> -179.16901 -1187.34043 0.00000 -142.86247 0.00000 DYNA PRESS> 0.00000 13.78442 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 -997.96248 243.70112 -1241.66360 295.15278 DYNA PROP> 20.92745 -996.05068 250.89980 1.91180 378.62607 DYNA INTERN> 80.16868 122.08488 0.00000 39.83803 40.79731 DYNA EXTERN> -179.06662 -1204.68338 0.00000 -140.80251 0.00000 DYNA PRESS> 0.00000 -252.41738 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 -997.83179 231.81590 -1229.64768 280.75828 DYNA PROP> 21.38242 -995.94971 239.00885 1.88207 166.42075 DYNA INTERN> 78.99433 126.77822 0.00000 35.68550 41.94556 DYNA EXTERN> -178.53738 -1193.65965 0.00000 -140.85427 0.00000 DYNA PRESS> 0.00000 -110.94717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83179 231.81590 -1229.64768 280.75828 DYNA PROP> 21.38242 -994.87035 239.00885 2.96144 166.42075 DYNA INTERN> 78.99433 126.77822 0.00000 35.68550 41.94556 DYNA EXTERN> -178.53738 -1193.65965 0.00000 -140.85427 0.00000 DYNA PRESS> 0.00000 -110.94717 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 -998.09483 234.65653 -1232.75136 284.19864 DYNA PROP> 20.36997 -995.98749 241.53824 2.10734 800.23740 DYNA INTERN> 80.73008 111.60895 0.00000 45.15369 42.36506 DYNA EXTERN> -185.95463 -1184.93050 0.00000 -141.72401 0.00000 DYNA PRESS> 0.00000 -533.49160 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 -997.98190 254.23761 -1252.21951 307.91380 DYNA PROP> 20.99843 -996.03496 261.40052 1.94694 147.26099 DYNA INTERN> 81.51185 121.56478 0.00000 42.95759 28.96798 DYNA EXTERN> -194.70068 -1185.57241 0.00000 -146.94861 0.00000 DYNA PRESS> 0.00000 -98.17399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98190 254.23761 -1252.21951 307.91380 DYNA PROP> 20.99843 -994.82450 261.40052 3.15741 147.26099 DYNA INTERN> 81.51185 121.56478 0.00000 42.95759 28.96798 DYNA EXTERN> -194.70068 -1185.57241 0.00000 -146.94861 0.00000 DYNA PRESS> 0.00000 -98.17399 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 -997.97255 239.17962 -1237.15218 289.67668 DYNA PROP> 21.17082 -996.00510 246.26234 1.96746 163.40237 DYNA INTERN> 81.20374 122.60133 0.00000 41.95298 37.06944 DYNA EXTERN> -187.22383 -1186.94431 0.00000 -145.81153 0.00000 DYNA PRESS> 0.00000 -108.93491 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 -998.51048 244.82015 -1243.33063 296.50807 DYNA PROP> 20.58153 -995.99676 251.63743 2.51372 280.25586 DYNA INTERN> 67.85533 121.11846 0.00000 40.27828 36.47121 DYNA EXTERN> -171.71426 -1186.56901 0.00000 -150.77063 0.00000 DYNA PRESS> 0.00000 -186.83724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51048 244.82015 -1243.33063 296.50807 DYNA PROP> 20.58153 -992.57357 251.63743 5.93691 280.25586 DYNA INTERN> 67.85533 121.11846 0.00000 40.27828 36.47121 DYNA EXTERN> -171.71426 -1186.56901 0.00000 -150.77063 0.00000 DYNA PRESS> 0.00000 -186.83724 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 -998.07846 229.70308 -1227.78154 278.19939 DYNA PROP> 21.47905 -995.98902 237.02425 2.08944 380.10698 DYNA INTERN> 82.01072 131.07168 0.00000 41.20612 36.44679 DYNA EXTERN> -188.82210 -1178.78637 0.00000 -150.90837 0.00000 DYNA PRESS> 0.00000 -253.40465 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 -998.06837 248.61298 -1246.68135 301.10166 DYNA PROP> 21.46060 -995.94060 255.72030 2.12777 280.32734 DYNA INTERN> 85.03818 111.94231 0.00000 34.23040 30.48702 DYNA EXTERN> -176.83964 -1184.66105 0.00000 -146.87856 0.00000 DYNA PRESS> 0.00000 -186.88490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06837 248.61298 -1246.68135 301.10166 DYNA PROP> 21.46060 -993.45487 255.72030 4.61350 280.32734 DYNA INTERN> 85.03818 111.94231 0.00000 34.23040 30.48702 DYNA EXTERN> -176.83964 -1184.66105 0.00000 -146.87856 0.00000 DYNA PRESS> 0.00000 -186.88490 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 -997.83379 237.10905 -1234.94284 287.16896 DYNA PROP> 21.72740 -996.05881 244.53928 1.77498 -205.56570 DYNA INTERN> 79.13991 109.01728 0.00000 38.47088 46.70321 DYNA EXTERN> -178.88339 -1181.00970 0.00000 -148.38103 0.00000 DYNA PRESS> 0.00000 137.04380 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 -998.13261 237.70740 -1235.84001 287.89364 DYNA PROP> 22.26569 -996.10702 245.17578 2.02558 524.12530 DYNA INTERN> 86.76996 117.15709 0.00000 40.87597 38.94858 DYNA EXTERN> -183.29757 -1185.01150 0.00000 -151.28254 0.00000 DYNA PRESS> 0.00000 -349.41687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.28901 245.37483 -1243.66383 297.17985 AVER PROP> 21.01230 -995.98622 252.28408 2.30279 250.50155 AVER INTERN> 78.44382 114.62210 0.00000 41.03353 37.04368 AVER EXTERN> -185.83889 -1182.71408 0.00000 -146.25399 0.00000 AVER PRESS> 0.00000 -167.00103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1336.00000 0.39504 8.99149 9.24719 10.88982 FLUC PROP> 0.67284 0.05878 8.74005 0.42377 267.83177 FLUC INTERN> 5.95614 8.04822 0.00000 5.56700 4.51493 FLUC EXTERN> 7.44223 7.32846 0.00000 3.92863 0.00000 FLUC PRESS> 0.00000 178.55451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.53852463E-05 -5.53852463E-05 E AT STEP 0 : -995.95850 -995.95850 CORR. COEFFICIENT : -0.27198362 -0.27198362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13261 237.70740 -1235.84001 287.89364 DYNA PROP> 22.26569 -995.09435 245.17578 3.03826 524.12530 DYNA INTERN> 86.76996 117.15709 0.00000 40.87597 38.94858 DYNA EXTERN> -183.29757 -1185.01150 0.00000 -151.28254 0.00000 DYNA PRESS> 0.00000 -349.41687 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 -998.54322 253.61286 -1252.15607 307.15715 DYNA PROP> 21.37546 -995.96350 260.58768 2.57972 48.21045 DYNA INTERN> 79.23140 108.83616 0.00000 38.45817 40.20641 DYNA EXTERN> -173.20519 -1199.22132 0.00000 -146.46170 0.00000 DYNA PRESS> 0.00000 -32.14030 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 -998.70031 237.62587 -1236.32618 287.79489 DYNA PROP> 21.21259 -996.10119 244.70233 2.59912 432.24085 DYNA INTERN> 85.00364 120.03119 0.00000 36.05959 42.70943 DYNA EXTERN> -184.40965 -1188.52950 0.00000 -147.19088 0.00000 DYNA PRESS> 0.00000 -288.16057 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> 668200 1336.40000 -998.70031 237.62587 -1236.32618 287.79489 DYNA PROP> 21.21259 -1001.51904 244.70233 -2.81873 432.24085 DYNA INTERN> 85.00364 120.03119 0.00000 36.05959 42.70943 DYNA EXTERN> -184.40965 -1188.52950 0.00000 -147.19088 0.00000 DYNA PRESS> 0.00000 -288.16057 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 -998.01300 244.80260 -1242.81561 296.48682 DYNA PROP> 21.86249 -996.03692 252.29001 1.97608 92.11911 DYNA INTERN> 82.68963 110.50140 0.00000 40.28439 37.97306 DYNA EXTERN> -182.76452 -1186.43159 0.00000 -145.06797 0.00000 DYNA PRESS> 0.00000 -61.41274 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 -998.73833 249.74755 -1248.48588 302.47577 DYNA PROP> 21.67098 -995.93137 256.65491 2.80696 380.35170 DYNA INTERN> 82.56271 108.71510 0.00000 36.84185 35.36850 DYNA EXTERN> -185.75902 -1179.71642 0.00000 -146.49861 0.00000 DYNA PRESS> 0.00000 -253.56780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.73833 249.74755 -1248.48588 302.47577 DYNA PROP> 21.67098 -993.89237 256.65491 4.84596 380.35170 DYNA INTERN> 82.56271 108.71510 0.00000 36.84185 35.36850 DYNA EXTERN> -185.75902 -1179.71642 0.00000 -146.49861 0.00000 DYNA PRESS> 0.00000 -253.56780 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 -998.49084 245.54562 -1244.03646 297.38671 DYNA PROP> 21.42768 -995.99907 252.56101 2.49177 2.22798 DYNA INTERN> 84.18914 106.67539 0.00000 43.28697 37.28109 DYNA EXTERN> -176.19982 -1192.96142 0.00000 -146.30781 0.00000 DYNA PRESS> 0.00000 -1.48532 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 -998.00740 244.06530 -1242.07270 295.59386 DYNA PROP> 22.50424 -996.08977 251.51935 1.91762 70.51854 DYNA INTERN> 81.97068 117.09603 0.00000 38.66148 37.02714 DYNA EXTERN> -179.25192 -1189.86567 0.00000 -147.71045 0.00000 DYNA PRESS> 0.00000 -47.01236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00740 244.06530 -1242.07270 295.59386 DYNA PROP> 22.50424 -996.50186 251.51935 1.50554 70.51854 DYNA INTERN> 81.97068 117.09603 0.00000 38.66148 37.02714 DYNA EXTERN> -179.25192 -1189.86567 0.00000 -147.71045 0.00000 DYNA PRESS> 0.00000 -47.01236 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 -998.73452 246.15440 -1244.88892 298.12402 DYNA PROP> 20.61493 -995.95222 252.74433 2.78230 561.95421 DYNA INTERN> 84.34223 108.49913 0.00000 36.75437 41.67672 DYNA EXTERN> -185.67433 -1182.80014 0.00000 -147.68689 0.00000 DYNA PRESS> 0.00000 -374.63614 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 -998.22264 242.24137 -1240.46401 293.38485 DYNA PROP> 21.26258 -996.09601 249.39578 2.12663 341.03087 DYNA INTERN> 77.79192 108.89070 0.00000 44.39839 40.58144 DYNA EXTERN> -186.70632 -1173.43595 0.00000 -151.98420 0.00000 DYNA PRESS> 0.00000 -227.35392 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> 668800 1337.60000 -998.22264 242.24137 -1240.46401 293.38485 DYNA PROP> 21.26258 -994.90670 249.39578 3.31594 341.03087 DYNA INTERN> 77.79192 108.89070 0.00000 44.39839 40.58144 DYNA EXTERN> -186.70632 -1173.43595 0.00000 -151.98420 0.00000 DYNA PRESS> 0.00000 -227.35392 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 -997.66997 229.95708 -1227.62705 278.50702 DYNA PROP> 21.95216 -996.05344 237.65308 1.61653 -30.07501 DYNA INTERN> 81.59141 116.76044 0.00000 46.19608 37.22190 DYNA EXTERN> -183.18830 -1178.16872 0.00000 -148.03986 0.00000 DYNA PRESS> 0.00000 20.05001 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 -998.13206 243.35214 -1241.48420 294.73013 DYNA PROP> 21.70185 -996.01395 250.59576 2.11811 96.79582 DYNA INTERN> 93.97976 100.15274 0.00000 38.29083 34.80584 DYNA EXTERN> -170.82982 -1191.27039 0.00000 -146.61317 0.00000 DYNA PRESS> 0.00000 -64.53055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.38197 246.63890 -1245.02086 298.71081 AVER PROP> 21.37337 -996.01385 253.74280 2.36811 253.69434 AVER INTERN> 80.76882 111.52117 0.00000 39.08897 38.83777 AVER EXTERN> -182.23257 -1185.24259 0.00000 -147.76242 0.00000 AVER PRESS> 0.00000 -169.12956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1338.00000 0.42152 8.49725 8.79002 10.29124 FLUC PROP> 0.66602 0.06225 8.22544 0.45709 231.64429 FLUC INTERN> 6.11044 7.20597 0.00000 3.43154 4.38499 FLUC EXTERN> 6.56890 7.12891 0.00000 1.94453 0.00000 FLUC PRESS> 0.00000 154.42953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.07051561E-06 4.07051561E-06 E AT STEP 0 : -996.01589 -996.01589 CORR. COEFFICIENT : 1.88752484E-02 1.88752484E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13206 243.35214 -1241.48420 294.73013 DYNA PROP> 21.70185 -994.95276 250.59576 3.17929 96.79582 DYNA INTERN> 93.97976 100.15274 0.00000 38.29083 34.80584 DYNA EXTERN> -170.82982 -1191.27039 0.00000 -146.61317 0.00000 DYNA PRESS> 0.00000 -64.53055 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 -998.05258 242.44582 -1240.49840 293.63246 DYNA PROP> 21.41302 -995.97700 249.65446 2.07557 379.68134 DYNA INTERN> 81.20933 110.75831 0.00000 39.48453 38.58952 DYNA EXTERN> -185.68585 -1178.78864 0.00000 -146.06560 0.00000 DYNA PRESS> 0.00000 -253.12089 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 -998.54537 250.38143 -1248.92680 303.24348 DYNA PROP> 20.62765 -995.98855 256.90677 2.55682 143.10081 DYNA INTERN> 76.38142 114.05007 0.00000 36.00821 41.67837 DYNA EXTERN> -190.65281 -1176.59408 0.00000 -149.79798 0.00000 DYNA PRESS> 0.00000 -95.40054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54537 250.38143 -1248.92680 303.24348 DYNA PROP> 20.62765 -995.93287 256.90677 2.61250 143.10081 DYNA INTERN> 76.38142 114.05007 0.00000 36.00821 41.67837 DYNA EXTERN> -190.65281 -1176.59408 0.00000 -149.79798 0.00000 DYNA PRESS> 0.00000 -95.40054 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 -998.42573 244.64809 -1243.07382 296.29968 DYNA PROP> 20.68217 -996.11474 251.29900 2.31099 328.00660 DYNA INTERN> 73.75917 109.97549 0.00000 47.77345 39.03940 DYNA EXTERN> -179.42256 -1182.20380 0.00000 -151.99497 0.00000 DYNA PRESS> 0.00000 -218.67106 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 -998.87106 248.11515 -1246.98621 300.49874 DYNA PROP> 20.26853 -996.09450 254.41824 2.77656 283.96985 DYNA INTERN> 77.30936 118.02566 0.00000 34.02267 35.68324 DYNA EXTERN> -178.68346 -1183.04786 0.00000 -150.29582 0.00000 DYNA PRESS> 0.00000 -189.31323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.87106 248.11515 -1246.98621 300.49874 DYNA PROP> 20.26853 -997.64745 254.41824 1.22361 283.96985 DYNA INTERN> 77.30936 118.02566 0.00000 34.02267 35.68324 DYNA EXTERN> -178.68346 -1183.04786 0.00000 -150.29582 0.00000 DYNA PRESS> 0.00000 -189.31323 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 -998.35439 246.20903 -1244.56342 298.19018 DYNA PROP> 21.16509 -995.92481 253.08859 2.42958 162.08775 DYNA INTERN> 73.59419 118.99487 0.00000 32.42659 44.59456 DYNA EXTERN> -180.22955 -1184.60806 0.00000 -149.33602 0.00000 DYNA PRESS> 0.00000 -108.05850 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 -998.55732 247.72809 -1246.28541 300.02995 DYNA PROP> 20.93849 -995.94383 254.58539 2.61349 224.89822 DYNA INTERN> 81.79641 116.72604 0.00000 36.34457 37.24533 DYNA EXTERN> -175.89274 -1192.42246 0.00000 -150.08254 0.00000 DYNA PRESS> 0.00000 -149.93215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.55732 247.72809 -1246.28541 300.02995 DYNA PROP> 20.93849 -996.07205 254.58539 2.48527 224.89822 DYNA INTERN> 81.79641 116.72604 0.00000 36.34457 37.24533 DYNA EXTERN> -175.89274 -1192.42246 0.00000 -150.08254 0.00000 DYNA PRESS> 0.00000 -149.93215 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 -997.89693 243.43802 -1241.33495 294.83413 DYNA PROP> 22.21616 -996.00139 250.97756 1.89554 -49.19400 DYNA INTERN> 87.08202 111.75622 0.00000 43.88437 34.14278 DYNA EXTERN> -187.51936 -1181.56478 0.00000 -149.11621 0.00000 DYNA PRESS> 0.00000 32.79600 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 -998.20174 241.81657 -1240.01831 292.87036 DYNA PROP> 22.18411 -996.02420 249.16264 2.17754 365.49784 DYNA INTERN> 80.39551 112.36841 0.00000 44.55016 41.81497 DYNA EXTERN> -180.70023 -1187.79234 0.00000 -150.65479 0.00000 DYNA PRESS> 0.00000 -243.66523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20174 241.81657 -1240.01831 292.87036 DYNA PROP> 22.18411 -997.21060 249.16264 0.99115 365.49784 DYNA INTERN> 80.39551 112.36841 0.00000 44.55016 41.81497 DYNA EXTERN> -180.70023 -1187.79234 0.00000 -150.65479 0.00000 DYNA PRESS> 0.00000 -243.66523 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 -998.23397 246.38651 -1244.62048 298.40514 DYNA PROP> 21.48480 -995.90407 253.68849 2.32989 520.23817 DYNA INTERN> 84.05131 108.20274 0.00000 35.62941 36.69014 DYNA EXTERN> -178.90468 -1182.76984 0.00000 -147.51957 0.00000 DYNA PRESS> 0.00000 -346.82545 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 -997.88545 245.27452 -1243.15997 297.05837 DYNA PROP> 22.89725 -996.03339 253.10398 1.85206 423.66077 DYNA INTERN> 82.82874 103.88345 0.00000 41.35818 41.39538 DYNA EXTERN> -189.68729 -1177.61977 0.00000 -145.31866 0.00000 DYNA PRESS> 0.00000 -282.44051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.31195 247.74197 -1246.05392 300.04677 AVER PROP> 21.24850 -995.97876 254.74388 2.33319 252.08413 AVER INTERN> 79.02100 113.50045 0.00000 38.04550 38.58424 AVER EXTERN> -183.77511 -1182.39196 0.00000 -149.03804 0.00000 AVER PRESS> 0.00000 -168.05608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1340.00000 0.36635 8.09216 8.34860 9.80063 FLUC PROP> 0.68232 0.07730 7.85844 0.39706 247.74863 FLUC INTERN> 6.26208 7.16257 0.00000 3.80876 4.08735 FLUC EXTERN> 6.72078 5.69103 0.00000 1.86355 0.00000 FLUC PRESS> 0.00000 165.16575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00849775E-04 1.00849775E-04 E AT STEP 0 : -996.02923 -996.02923 CORR. COEFFICIENT : 0.37662705 0.37662705 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.88545 245.27452 -1243.15997 297.05837 DYNA PROP> 22.89725 -996.00610 253.10398 1.87935 423.66077 DYNA INTERN> 82.82874 103.88345 0.00000 41.35818 41.39538 DYNA EXTERN> -189.68729 -1177.61977 0.00000 -145.31866 0.00000 DYNA PRESS> 0.00000 -282.44051 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 -999.18999 260.15886 -1259.34885 315.08519 DYNA PROP> 20.97071 -995.95810 266.70718 3.23189 421.78830 DYNA INTERN> 79.81736 102.74517 0.00000 43.28817 33.79721 DYNA EXTERN> -180.27692 -1190.84385 0.00000 -147.87599 0.00000 DYNA PRESS> 0.00000 -281.19220 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 -998.84651 252.85826 -1251.70478 306.24324 DYNA PROP> 20.61262 -995.99147 259.59456 2.85505 -3.65300 DYNA INTERN> 70.12454 117.38864 0.00000 40.35997 41.12140 DYNA EXTERN> -180.13042 -1194.97540 0.00000 -145.59351 0.00000 DYNA PRESS> 0.00000 2.43533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84651 252.85826 -1251.70478 306.24324 DYNA PROP> 20.61262 -999.67944 259.59456 -0.83293 -3.65300 DYNA INTERN> 70.12454 117.38864 0.00000 40.35997 41.12140 DYNA EXTERN> -180.13042 -1194.97540 0.00000 -145.59351 0.00000 DYNA PRESS> 0.00000 2.43533 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 -997.93773 250.88729 -1248.82502 303.85615 DYNA PROP> 21.80904 -996.02461 258.51906 1.91312 499.07302 DYNA INTERN> 87.22694 111.13322 0.00000 37.04137 36.71037 DYNA EXTERN> -190.45006 -1185.65614 0.00000 -144.83072 0.00000 DYNA PRESS> 0.00000 -332.71535 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 -997.74295 240.19097 -1237.93393 290.90156 DYNA PROP> 22.41747 -996.05379 247.94952 1.68916 296.46223 DYNA INTERN> 85.71188 115.97129 0.00000 37.82468 39.33866 DYNA EXTERN> -183.90171 -1185.23590 0.00000 -147.64283 0.00000 DYNA PRESS> 0.00000 -197.64149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74295 240.19097 -1237.93393 290.90156 DYNA PROP> 22.41747 -994.94885 247.94952 2.79410 296.46223 DYNA INTERN> 85.71188 115.97129 0.00000 37.82468 39.33866 DYNA EXTERN> -183.90171 -1185.23590 0.00000 -147.64283 0.00000 DYNA PRESS> 0.00000 -197.64149 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 -997.62769 233.69493 -1231.32261 283.03403 DYNA PROP> 22.34775 -996.11902 241.45066 1.50866 38.11924 DYNA INTERN> 85.18057 123.00336 0.00000 42.37776 33.90730 DYNA EXTERN> -183.48809 -1182.08461 0.00000 -150.21889 0.00000 DYNA PRESS> 0.00000 -25.41282 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 -998.04997 237.12106 -1235.17102 287.18350 DYNA PROP> 22.30622 -996.05654 244.73254 1.99342 408.78085 DYNA INTERN> 83.00407 128.01812 0.00000 39.76150 45.89674 DYNA EXTERN> -195.02335 -1185.76882 0.00000 -151.05928 0.00000 DYNA PRESS> 0.00000 -272.52057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04997 237.12106 -1235.17102 287.18350 DYNA PROP> 22.30622 -997.20138 244.73254 0.84859 408.78085 DYNA INTERN> 83.00407 128.01812 0.00000 39.76150 45.89674 DYNA EXTERN> -195.02335 -1185.76882 0.00000 -151.05928 0.00000 DYNA PRESS> 0.00000 -272.52057 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 -998.47334 250.12567 -1248.59901 302.93373 DYNA PROP> 21.01087 -995.93035 257.10438 2.54299 173.14893 DYNA INTERN> 75.70897 109.58619 0.00000 46.48856 36.27865 DYNA EXTERN> -173.47334 -1195.59571 0.00000 -147.59234 0.00000 DYNA PRESS> 0.00000 -115.43262 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 -998.05562 243.46384 -1241.51947 294.86541 DYNA PROP> 21.34038 -996.00997 250.57741 2.04566 171.36140 DYNA INTERN> 81.17061 113.47333 0.00000 36.88318 39.18716 DYNA EXTERN> -180.09585 -1183.03796 0.00000 -149.09993 0.00000 DYNA PRESS> 0.00000 -114.24093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.05562 243.46384 -1241.51947 294.86541 DYNA PROP> 21.34038 -996.40244 250.57741 1.65318 171.36140 DYNA INTERN> 81.17061 113.47333 0.00000 36.88318 39.18716 DYNA EXTERN> -180.09585 -1183.03796 0.00000 -149.09993 0.00000 DYNA PRESS> 0.00000 -114.24093 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 -998.31910 247.74249 -1246.06159 300.04740 DYNA PROP> 20.72851 -995.93109 254.64064 2.38801 551.83833 DYNA INTERN> 75.10855 111.51003 0.00000 36.60926 35.85803 DYNA EXTERN> -179.30255 -1178.29714 0.00000 -147.54777 0.00000 DYNA PRESS> 0.00000 -367.89222 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 -998.13044 227.96493 -1226.09537 276.09428 DYNA PROP> 20.77099 -995.85182 234.89170 2.27861 -272.95317 DYNA INTERN> 72.12357 119.65301 0.00000 47.30468 41.83113 DYNA EXTERN> -176.62745 -1187.02357 0.00000 -143.35673 0.00000 DYNA PRESS> 0.00000 181.96878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.34387 246.30670 -1244.65057 298.30847 AVER PROP> 21.38876 -995.97070 253.42476 2.37317 260.59752 AVER INTERN> 79.73571 112.42361 0.00000 39.46905 38.67678 AVER EXTERN> -182.30759 -1185.10015 0.00000 -147.54798 0.00000 AVER PRESS> 0.00000 -173.73168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1342.00000 0.36085 8.45723 8.69101 10.24277 FLUC PROP> 0.68233 0.05489 8.28276 0.38922 257.20588 FLUC INTERN> 6.25603 7.16456 0.00000 4.21822 4.61965 FLUC EXTERN> 6.65514 5.70872 0.00000 2.15037 0.00000 FLUC PRESS> 0.00000 171.47059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.92083458E-05 2.92083458E-05 E AT STEP 0 : -995.98532 -995.98532 CORR. COEFFICIENT : 0.15360014 0.15360014 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13044 227.96493 -1226.09537 276.09428 DYNA PROP> 20.77099 -996.24834 234.89170 1.88209 -272.95317 DYNA INTERN> 72.12357 119.65301 0.00000 47.30468 41.83113 DYNA EXTERN> -176.62745 -1187.02357 0.00000 -143.35673 0.00000 DYNA PRESS> 0.00000 181.96878 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 -998.03275 240.35020 -1238.38295 291.09440 DYNA PROP> 21.23183 -995.91032 247.27145 2.12243 237.85740 DYNA INTERN> 75.64784 105.82302 0.00000 37.36205 35.92079 DYNA EXTERN> -169.19062 -1178.91005 0.00000 -145.03598 0.00000 DYNA PRESS> 0.00000 -158.57160 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 -997.94665 252.00879 -1249.95544 305.21442 DYNA PROP> 21.14705 -995.92102 258.90078 2.02562 304.69943 DYNA INTERN> 80.54783 101.98761 0.00000 39.07778 37.57853 DYNA EXTERN> -172.16971 -1193.17390 0.00000 -143.80357 0.00000 DYNA PRESS> 0.00000 -203.13295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.94665 252.00879 -1249.95544 305.21442 DYNA PROP> 21.14705 -996.33723 258.90078 1.60941 304.69943 DYNA INTERN> 80.54783 101.98761 0.00000 39.07778 37.57853 DYNA EXTERN> -172.16971 -1193.17390 0.00000 -143.80357 0.00000 DYNA PRESS> 0.00000 -203.13295 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 -997.73691 240.24625 -1237.98316 290.96850 DYNA PROP> 21.54065 -995.92566 247.39906 1.81125 395.48027 DYNA INTERN> 84.59552 104.89529 0.00000 43.83580 34.50399 DYNA EXTERN> -182.20287 -1175.88833 0.00000 -147.72256 0.00000 DYNA PRESS> 0.00000 -263.65351 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 -998.69754 247.35909 -1246.05663 299.58304 DYNA PROP> 20.18814 -995.86864 253.69385 2.82890 224.20311 DYNA INTERN> 72.99587 114.74486 0.00000 46.89661 35.56230 DYNA EXTERN> -180.23177 -1184.89780 0.00000 -151.12671 0.00000 DYNA PRESS> 0.00000 -149.46874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69754 247.35909 -1246.05663 299.58304 DYNA PROP> 20.18814 -994.99289 253.69385 3.70465 224.20311 DYNA INTERN> 72.99587 114.74486 0.00000 46.89661 35.56230 DYNA EXTERN> -180.23177 -1184.89780 0.00000 -151.12671 0.00000 DYNA PRESS> 0.00000 -149.46874 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 -998.08863 238.28750 -1236.37614 288.59621 DYNA PROP> 21.52544 -995.87576 245.27089 2.21287 -96.14306 DYNA INTERN> 86.74845 110.19873 0.00000 34.33400 38.10456 DYNA EXTERN> -161.22103 -1194.70026 0.00000 -149.84060 0.00000 DYNA PRESS> 0.00000 64.09537 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 -998.37374 239.81549 -1238.18923 290.44679 DYNA PROP> 21.50419 -995.80038 246.61360 2.57337 481.94038 DYNA INTERN> 76.87513 111.73438 0.00000 42.04316 37.76398 DYNA EXTERN> -172.21708 -1183.59501 0.00000 -150.79378 0.00000 DYNA PRESS> 0.00000 -321.29359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37374 239.81549 -1238.18923 290.44679 DYNA PROP> 21.50419 -996.77864 246.61360 1.59510 481.94038 DYNA INTERN> 76.87513 111.73438 0.00000 42.04316 37.76398 DYNA EXTERN> -172.21708 -1183.59501 0.00000 -150.79378 0.00000 DYNA PRESS> 0.00000 -321.29359 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 -998.45293 240.07748 -1238.53041 290.76410 DYNA PROP> 20.69228 -995.77575 246.71058 2.67717 119.83185 DYNA INTERN> 77.94700 120.18552 0.00000 35.79469 35.74831 DYNA EXTERN> -182.42698 -1177.43721 0.00000 -148.34174 0.00000 DYNA PRESS> 0.00000 -79.88790 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 -998.72518 255.25026 -1253.97544 309.14025 DYNA PROP> 20.66657 -995.82787 261.76950 2.89731 177.93851 DYNA INTERN> 76.27224 107.64971 0.00000 39.85818 35.65455 DYNA EXTERN> -183.96066 -1178.91229 0.00000 -150.53718 0.00000 DYNA PRESS> 0.00000 -118.62567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72518 255.25026 -1253.97544 309.14025 DYNA PROP> 20.66657 -996.83249 261.76950 1.89270 177.93851 DYNA INTERN> 76.27224 107.64971 0.00000 39.85818 35.65455 DYNA EXTERN> -183.96066 -1178.91229 0.00000 -150.53718 0.00000 DYNA PRESS> 0.00000 -118.62567 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 -998.66965 249.22689 -1247.89654 301.84519 DYNA PROP> 20.73247 -995.85583 255.79145 2.81382 466.26085 DYNA INTERN> 81.25580 110.04605 0.00000 45.82148 33.03187 DYNA EXTERN> -185.86774 -1180.19774 0.00000 -151.98627 0.00000 DYNA PRESS> 0.00000 -310.84056 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 -998.38015 246.93471 -1245.31486 299.06907 DYNA PROP> 21.08073 -995.86136 253.73499 2.51880 51.72616 DYNA INTERN> 76.62047 110.08312 0.00000 44.28083 35.26000 DYNA EXTERN> -167.65869 -1192.70100 0.00000 -151.19958 0.00000 DYNA PRESS> 0.00000 -34.48411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.18056 245.57620 -1243.75676 297.42374 AVER PROP> 21.11940 -995.88121 252.47220 2.29935 250.17796 AVER INTERN> 80.23051 111.14540 0.00000 39.47019 36.12403 AVER EXTERN> -181.24044 -1180.82694 0.00000 -148.65950 0.00000 AVER PRESS> 0.00000 -166.78530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1344.00000 0.37595 8.39474 8.63230 10.16709 FLUC PROP> 0.66474 0.05460 8.19468 0.41038 283.99458 FLUC INTERN> 5.93413 6.68408 0.00000 3.76346 3.83552 FLUC EXTERN> 6.60426 6.04338 0.00000 2.79991 0.00000 FLUC PRESS> 0.00000 189.32972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59444243E-05 2.59444243E-05 E AT STEP 0 : -995.89420 -995.89420 CORR. COEFFICIENT : 0.13718264 0.13718264 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38015 246.93471 -1245.31486 299.06907 DYNA PROP> 21.08073 -994.87836 253.73499 3.50179 51.72616 DYNA INTERN> 76.62047 110.08312 0.00000 44.28083 35.26000 DYNA EXTERN> -167.65869 -1192.70100 0.00000 -151.19958 0.00000 DYNA PRESS> 0.00000 -34.48411 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 -998.38698 257.11109 -1255.49807 311.39395 DYNA PROP> 21.31596 -995.93611 264.06886 2.45087 -166.00503 DYNA INTERN> 87.91509 104.50064 0.00000 30.28800 26.46688 DYNA EXTERN> -184.34597 -1168.98817 0.00000 -151.33452 0.00000 DYNA PRESS> 0.00000 110.67002 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 -997.60510 230.31370 -1227.91880 278.93893 DYNA PROP> 22.28285 -996.00305 238.00211 1.60205 156.22830 DYNA INTERN> 86.31912 114.11382 0.00000 48.68334 37.39407 DYNA EXTERN> -175.53665 -1185.60357 0.00000 -153.28894 0.00000 DYNA PRESS> 0.00000 -104.15220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60510 230.31370 -1227.91880 278.93893 DYNA PROP> 22.28285 -994.51334 238.00211 3.09176 156.22830 DYNA INTERN> 86.31912 114.11382 0.00000 48.68334 37.39407 DYNA EXTERN> -175.53665 -1185.60357 0.00000 -153.28894 0.00000 DYNA PRESS> 0.00000 -104.15220 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 -998.31369 255.18501 -1253.49871 309.06122 DYNA PROP> 21.05977 -995.92947 262.23781 2.38423 268.54330 DYNA INTERN> 71.53989 124.10827 0.00000 34.49849 33.56789 DYNA EXTERN> -202.75074 -1163.43065 0.00000 -151.03186 0.00000 DYNA PRESS> 0.00000 -179.02887 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 -998.22968 248.12947 -1246.35915 300.51608 DYNA PROP> 20.96941 -995.85273 254.97086 2.37695 -113.34378 DYNA INTERN> 76.14627 112.02581 0.00000 36.72422 40.03589 DYNA EXTERN> -173.41367 -1193.78286 0.00000 -144.09480 0.00000 DYNA PRESS> 0.00000 75.56252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22968 248.12947 -1246.35915 300.51608 DYNA PROP> 20.96941 -999.14680 254.97086 -0.91712 -113.34378 DYNA INTERN> 76.14627 112.02581 0.00000 36.72422 40.03589 DYNA EXTERN> -173.41367 -1193.78286 0.00000 -144.09480 0.00000 DYNA PRESS> 0.00000 75.56252 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 -997.96428 257.85921 -1255.82349 312.30001 DYNA PROP> 21.71962 -995.95779 265.11725 2.00649 668.33140 DYNA INTERN> 88.45767 107.48280 0.00000 33.65094 38.18558 DYNA EXTERN> -194.05663 -1180.09665 0.00000 -149.44720 0.00000 DYNA PRESS> 0.00000 -445.55427 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 -998.71279 250.82388 -1249.53668 303.77935 DYNA PROP> 20.10841 -995.93823 257.47710 2.77456 182.40130 DYNA INTERN> 69.17952 114.77939 0.00000 36.09465 31.82064 DYNA EXTERN> -169.38051 -1178.10346 0.00000 -153.92690 0.00000 DYNA PRESS> 0.00000 -121.60087 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> 672600 1345.20000 -998.71279 250.82388 -1249.53668 303.77935 DYNA PROP> 20.10841 -996.30829 257.47710 2.40450 182.40130 DYNA INTERN> 69.17952 114.77939 0.00000 36.09465 31.82064 DYNA EXTERN> -169.38051 -1178.10346 0.00000 -153.92690 0.00000 DYNA PRESS> 0.00000 -121.60087 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 -997.96952 235.86797 -1233.83748 285.66585 DYNA PROP> 21.57553 -995.96815 243.05193 2.00137 201.08847 DYNA INTERN> 81.97926 113.27644 0.00000 44.13893 28.14672 DYNA EXTERN> -172.70158 -1177.29104 0.00000 -151.38621 0.00000 DYNA PRESS> 0.00000 -134.05898 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 -998.19477 238.55999 -1236.75476 288.92623 DYNA PROP> 21.35558 -995.92560 245.75343 2.26917 639.14962 DYNA INTERN> 87.51935 116.49383 0.00000 35.82498 34.30826 DYNA EXTERN> -186.83564 -1169.63612 0.00000 -154.42941 0.00000 DYNA PRESS> 0.00000 -426.09975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19477 238.55999 -1236.75476 288.92623 DYNA PROP> 21.35558 -997.19145 245.75343 1.00332 639.14962 DYNA INTERN> 87.51935 116.49383 0.00000 35.82498 34.30826 DYNA EXTERN> -186.83564 -1169.63612 0.00000 -154.42941 0.00000 DYNA PRESS> 0.00000 -426.09975 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 -998.28333 248.24289 -1246.52622 300.65344 DYNA PROP> 21.46887 -995.82115 255.25870 2.46217 309.82966 DYNA INTERN> 80.81908 99.84520 0.00000 41.82421 33.31976 DYNA EXTERN> -185.53242 -1165.17275 0.00000 -151.62928 0.00000 DYNA PRESS> 0.00000 -206.55311 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 -998.18516 235.68332 -1233.86848 285.44221 DYNA PROP> 20.71815 -995.72162 242.61762 2.46353 -72.91239 DYNA INTERN> 69.10258 116.31149 0.00000 38.83508 49.13496 DYNA EXTERN> -168.31053 -1188.81092 0.00000 -150.13113 0.00000 DYNA PRESS> 0.00000 48.60826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.23130 244.72763 -1242.95893 296.39602 AVER PROP> 21.13194 -995.89158 251.74894 2.33972 245.11126 AVER INTERN> 79.51114 114.16922 0.00000 38.78001 33.79187 AVER EXTERN> -180.26143 -1177.79953 0.00000 -151.15021 0.00000 AVER PRESS> 0.00000 -163.40751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1346.00000 0.37620 8.31118 8.54024 10.06589 FLUC PROP> 0.66686 0.07712 8.09907 0.40603 256.62039 FLUC INTERN> 6.24113 6.62133 0.00000 3.99246 3.97438 FLUC EXTERN> 8.48540 7.89335 0.00000 2.67415 0.00000 FLUC PRESS> 0.00000 171.08026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13888323E-04 1.13888323E-04 E AT STEP 0 : -995.94858 -995.94858 CORR. COEFFICIENT : 0.42632386 0.42632386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18516 235.68332 -1233.86848 285.44221 DYNA PROP> 20.71815 -996.46299 242.61762 1.72217 -72.91239 DYNA INTERN> 69.10258 116.31149 0.00000 38.83508 49.13496 DYNA EXTERN> -168.31053 -1188.81092 0.00000 -150.13113 0.00000 DYNA PRESS> 0.00000 48.60826 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 -998.00245 254.99868 -1253.00113 308.83555 DYNA PROP> 21.15279 -995.79189 262.14667 2.21056 769.55939 DYNA INTERN> 77.29178 119.76139 0.00000 31.50388 32.20166 DYNA EXTERN> -179.66771 -1184.76634 0.00000 -149.32580 0.00000 DYNA PRESS> 0.00000 -513.03959 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 -999.08038 262.81010 -1261.89048 318.29617 DYNA PROP> 19.51245 -995.77024 268.98237 3.31014 471.36481 DYNA INTERN> 64.30136 105.80951 0.00000 42.46616 40.71079 DYNA EXTERN> -193.76741 -1173.12089 0.00000 -148.29000 0.00000 DYNA PRESS> 0.00000 -314.24321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08038 262.81010 -1261.89048 318.29617 DYNA PROP> 19.51245 -995.70628 268.98237 3.37410 471.36481 DYNA INTERN> 64.30136 105.80951 0.00000 42.46616 40.71079 DYNA EXTERN> -193.76741 -1173.12089 0.00000 -148.29000 0.00000 DYNA PRESS> 0.00000 -314.24321 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 -998.35505 240.31364 -1238.66869 291.05012 DYNA PROP> 20.34500 -995.82330 247.07935 2.53176 294.97323 DYNA INTERN> 70.57710 118.09300 0.00000 34.22113 47.94739 DYNA EXTERN> -182.41787 -1175.40815 0.00000 -151.68129 0.00000 DYNA PRESS> 0.00000 -196.64882 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 -997.98524 229.26138 -1227.24661 277.66444 DYNA PROP> 21.33556 -995.93812 236.56568 2.04711 543.41177 DYNA INTERN> 83.70805 110.30828 0.00000 43.28457 40.69619 DYNA EXTERN> -168.37499 -1186.15344 0.00000 -150.71528 0.00000 DYNA PRESS> 0.00000 -362.27452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98524 229.26138 -1227.24661 277.66444 DYNA PROP> 21.33556 -996.48438 236.56568 1.50085 543.41177 DYNA INTERN> 83.70805 110.30828 0.00000 43.28457 40.69619 DYNA EXTERN> -168.37499 -1186.15344 0.00000 -150.71528 0.00000 DYNA PRESS> 0.00000 -362.27452 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 -998.22026 249.75071 -1247.97096 302.47960 DYNA PROP> 21.35636 -995.93391 256.89225 2.28635 539.44002 DYNA INTERN> 85.84595 111.97275 0.00000 41.23923 29.71095 DYNA EXTERN> -184.43462 -1180.01172 0.00000 -152.29350 0.00000 DYNA PRESS> 0.00000 -359.62668 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 -997.81786 232.71472 -1230.53258 281.84687 DYNA PROP> 21.93952 -995.95334 240.53581 1.86451 300.72679 DYNA INTERN> 72.59607 125.43216 0.00000 46.07028 35.57782 DYNA EXTERN> -182.92340 -1173.60562 0.00000 -153.67989 0.00000 DYNA PRESS> 0.00000 -200.48453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.81786 232.71472 -1230.53258 281.84687 DYNA PROP> 21.93952 -994.31077 240.53581 3.50709 300.72679 DYNA INTERN> 72.59607 125.43216 0.00000 46.07028 35.57782 DYNA EXTERN> -182.92340 -1173.60562 0.00000 -153.67989 0.00000 DYNA PRESS> 0.00000 -200.48453 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 -997.37261 232.76743 -1230.14003 281.91070 DYNA PROP> 22.96733 -995.84319 241.03905 1.52942 581.10411 DYNA INTERN> 86.08354 123.24162 0.00000 33.44169 41.71463 DYNA EXTERN> -186.82305 -1174.72247 0.00000 -153.07599 0.00000 DYNA PRESS> 0.00000 -387.40274 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 -998.46007 235.93082 -1234.39089 285.74197 DYNA PROP> 20.89718 -995.63460 242.68665 2.82547 95.53431 DYNA INTERN> 82.49539 119.96811 0.00000 37.55240 35.36514 DYNA EXTERN> -180.17757 -1182.44039 0.00000 -147.15397 0.00000 DYNA PRESS> 0.00000 -63.68954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.46007 235.93082 -1234.39089 285.74197 DYNA PROP> 20.89718 -994.70616 242.68665 3.75391 95.53431 DYNA INTERN> 82.49539 119.96811 0.00000 37.55240 35.36514 DYNA EXTERN> -180.17757 -1182.44039 0.00000 -147.15397 0.00000 DYNA PRESS> 0.00000 -63.68954 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 -998.92295 266.76583 -1265.68878 323.08706 DYNA PROP> 20.18298 -995.68942 273.23103 3.23352 334.24105 DYNA INTERN> 74.20299 108.07281 0.00000 36.43288 38.24587 DYNA EXTERN> -178.00415 -1194.85542 0.00000 -149.78376 0.00000 DYNA PRESS> 0.00000 -222.82737 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 -998.28830 252.66675 -1250.95504 306.01129 DYNA PROP> 20.60432 -995.70880 259.64832 2.57949 389.59056 DYNA INTERN> 76.50495 120.14478 0.00000 41.92752 31.52769 DYNA EXTERN> -182.35879 -1191.23892 0.00000 -147.46227 0.00000 DYNA PRESS> 0.00000 -259.72704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.18950 246.52028 -1244.70978 298.56714 AVER PROP> 21.16973 -995.82013 253.62948 2.36938 255.80316 AVER INTERN> 78.12428 112.53091 0.00000 38.10009 36.38848 AVER EXTERN> -179.00015 -1180.55323 0.00000 -150.30015 0.00000 AVER PRESS> 0.00000 -170.53544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1348.00000 0.38620 9.06820 9.30842 10.98274 FLUC PROP> 0.63125 0.10065 8.83793 0.40755 274.26531 FLUC INTERN> 6.01343 7.63543 0.00000 3.99479 4.54481 FLUC EXTERN> 6.52826 7.41574 0.00000 2.26977 0.00000 FLUC PRESS> 0.00000 182.84354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46965113E-04 1.46965113E-04 E AT STEP 0 : -995.89368 -995.89368 CORR. COEFFICIENT : 0.42152587 0.42152587 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28830 252.66675 -1250.95504 306.01129 DYNA PROP> 20.60432 -997.68509 259.64832 0.60321 389.59056 DYNA INTERN> 76.50495 120.14478 0.00000 41.92752 31.52769 DYNA EXTERN> -182.35879 -1191.23892 0.00000 -147.46227 0.00000 DYNA PRESS> 0.00000 -259.72704 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 -998.29595 245.73588 -1244.03183 297.61713 DYNA PROP> 20.41433 -995.80882 252.76239 2.48713 -46.90215 DYNA INTERN> 78.11718 108.66968 0.00000 43.17813 31.86863 DYNA EXTERN> -179.89201 -1175.90352 0.00000 -150.06993 0.00000 DYNA PRESS> 0.00000 31.26810 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 -998.39838 246.05703 -1244.45541 298.00609 DYNA PROP> 20.66032 -995.91823 253.16270 2.48015 685.30468 DYNA INTERN> 72.53346 115.95318 0.00000 51.49377 37.10028 DYNA EXTERN> -191.81998 -1178.35072 0.00000 -151.36540 0.00000 DYNA PRESS> 0.00000 -456.86979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39838 246.05703 -1244.45541 298.00609 DYNA PROP> 20.66032 -996.93595 253.16270 1.46243 685.30468 DYNA INTERN> 72.53346 115.95318 0.00000 51.49377 37.10028 DYNA EXTERN> -191.81998 -1178.35072 0.00000 -151.36540 0.00000 DYNA PRESS> 0.00000 -456.86979 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 -998.61015 242.78529 -1241.39544 294.04360 DYNA PROP> 20.95891 -995.76743 249.76114 2.84272 376.00467 DYNA INTERN> 76.85824 118.80978 0.00000 47.94157 32.29145 DYNA EXTERN> -186.33493 -1181.65632 0.00000 -149.30522 0.00000 DYNA PRESS> 0.00000 -250.66978 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 -998.66123 255.45923 -1254.12045 309.39333 DYNA PROP> 20.33685 -995.76408 262.01177 2.89715 -203.98529 DYNA INTERN> 73.81153 100.42461 0.00000 41.16933 35.43538 DYNA EXTERN> -175.51608 -1177.78407 0.00000 -151.66116 0.00000 DYNA PRESS> 0.00000 135.99019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66123 255.45923 -1254.12045 309.39333 DYNA PROP> 20.33685 -996.86405 262.01177 1.79717 -203.98529 DYNA INTERN> 73.81153 100.42461 0.00000 41.16933 35.43538 DYNA EXTERN> -175.51608 -1177.78407 0.00000 -151.66116 0.00000 DYNA PRESS> 0.00000 135.99019 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 -998.07851 248.24237 -1246.32088 300.65281 DYNA PROP> 21.59205 -995.78104 255.62696 2.29747 551.52893 DYNA INTERN> 86.06862 107.24252 0.00000 32.39521 39.44611 DYNA EXTERN> -191.65149 -1169.02513 0.00000 -150.79671 0.00000 DYNA PRESS> 0.00000 -367.68595 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 -997.84353 229.31784 -1227.16137 277.73282 DYNA PROP> 21.70096 -995.83656 237.10593 2.00697 -26.74784 DYNA INTERN> 82.26410 111.72531 0.00000 47.08158 34.09354 DYNA EXTERN> -186.83391 -1168.21062 0.00000 -147.28136 0.00000 DYNA PRESS> 0.00000 17.83189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84353 229.31784 -1227.16137 277.73282 DYNA PROP> 21.70096 -997.50741 237.10593 0.33612 -26.74784 DYNA INTERN> 82.26410 111.72531 0.00000 47.08158 34.09354 DYNA EXTERN> -186.83391 -1168.21062 0.00000 -147.28136 0.00000 DYNA PRESS> 0.00000 17.83189 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 -998.11373 244.15051 -1242.26425 295.69705 DYNA PROP> 21.77033 -995.74740 251.75735 2.36633 105.74272 DYNA INTERN> 81.11668 105.90000 0.00000 38.28789 40.69144 DYNA EXTERN> -175.26033 -1186.19255 0.00000 -146.80738 0.00000 DYNA PRESS> 0.00000 -70.49514 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 -998.66996 251.56927 -1250.23923 304.68210 DYNA PROP> 21.67706 -995.68411 258.66199 2.98585 295.52211 DYNA INTERN> 82.84590 103.45818 0.00000 37.03698 38.56299 DYNA EXTERN> -193.54586 -1169.45723 0.00000 -149.14019 0.00000 DYNA PRESS> 0.00000 -197.01474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66996 251.56927 -1250.23923 304.68210 DYNA PROP> 21.67706 -994.72884 258.66199 3.94113 295.52211 DYNA INTERN> 82.84590 103.45818 0.00000 37.03698 38.56299 DYNA EXTERN> -193.54586 -1169.45723 0.00000 -149.14019 0.00000 DYNA PRESS> 0.00000 -197.01474 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 -998.30890 239.33182 -1237.64071 289.86101 DYNA PROP> 21.71085 -995.79322 246.65155 2.51567 279.01895 DYNA INTERN> 78.33080 108.57484 0.00000 40.55434 35.58330 DYNA EXTERN> -177.52162 -1174.34420 0.00000 -148.81817 0.00000 DYNA PRESS> 0.00000 -186.01263 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 -997.92106 250.21040 -1248.13146 303.03635 DYNA PROP> 22.07436 -995.65159 257.69756 2.26947 440.00342 DYNA INTERN> 87.79801 110.15935 0.00000 38.34050 25.55866 DYNA EXTERN> -192.28143 -1171.86764 0.00000 -145.83892 0.00000 DYNA PRESS> 0.00000 -293.33562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.22214 243.94971 -1242.17185 295.45386 AVER PROP> 21.50426 -995.78370 251.26434 2.43844 260.24499 AVER INTERN> 80.20940 114.10293 0.00000 38.78270 35.46712 AVER EXTERN> -182.48111 -1178.93670 0.00000 -149.31618 0.00000 AVER PRESS> 0.00000 -173.49666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1350.00000 0.37738 8.10494 8.35268 9.81610 FLUC PROP> 0.65891 0.06709 7.83437 0.40823 255.25663 FLUC INTERN> 5.82251 6.95170 0.00000 5.04042 4.04333 FLUC EXTERN> 6.18943 6.49129 0.00000 1.80178 0.00000 FLUC PRESS> 0.00000 170.17108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.32624644E-05 6.32624644E-05 E AT STEP 0 : -995.81536 -995.81536 CORR. COEFFICIENT : 0.27219999 0.27219999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92106 250.21040 -1248.13146 303.03635 DYNA PROP> 22.07436 -995.58048 257.69756 2.34058 440.00342 DYNA INTERN> 87.79801 110.15935 0.00000 38.34050 25.55866 DYNA EXTERN> -192.28143 -1171.86764 0.00000 -145.83892 0.00000 DYNA PRESS> 0.00000 -293.33562 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 -998.65958 265.23528 -1263.89487 321.23337 DYNA PROP> 21.18707 -995.71061 272.15208 2.94898 203.85597 DYNA INTERN> 76.11494 103.98759 0.00000 37.92583 26.69833 DYNA EXTERN> -185.49133 -1177.64873 0.00000 -145.48150 0.00000 DYNA PRESS> 0.00000 -135.90398 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 -997.90409 234.81119 -1232.71528 284.38596 DYNA PROP> 22.37488 -995.77532 242.46630 2.12877 -211.25933 DYNA INTERN> 87.35440 103.84453 0.00000 41.97196 34.35570 DYNA EXTERN> -177.17646 -1174.85012 0.00000 -148.21529 0.00000 DYNA PRESS> 0.00000 140.83955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90409 234.81119 -1232.71528 284.38596 DYNA PROP> 22.37488 -997.33944 242.46630 0.56464 -211.25933 DYNA INTERN> 87.35440 103.84453 0.00000 41.97196 34.35570 DYNA EXTERN> -177.17646 -1174.85012 0.00000 -148.21529 0.00000 DYNA PRESS> 0.00000 140.83955 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 -998.53522 244.61618 -1243.15139 296.26103 DYNA PROP> 21.00142 -995.79873 251.63244 2.73648 249.49169 DYNA INTERN> 79.81044 107.75154 0.00000 41.78836 32.96536 DYNA EXTERN> -186.15818 -1170.57716 0.00000 -148.73176 0.00000 DYNA PRESS> 0.00000 -166.32780 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 -997.97492 234.38118 -1232.35609 283.86516 DYNA PROP> 21.88694 -995.81566 241.90368 2.15926 447.34237 DYNA INTERN> 80.90086 110.89480 0.00000 50.49475 35.22130 DYNA EXTERN> -185.38289 -1177.82113 0.00000 -146.66379 0.00000 DYNA PRESS> 0.00000 -298.22825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97492 234.38118 -1232.35609 283.86516 DYNA PROP> 21.88694 -994.93965 241.90368 3.03526 447.34237 DYNA INTERN> 80.90086 110.89480 0.00000 50.49475 35.22130 DYNA EXTERN> -185.38289 -1177.82113 0.00000 -146.66379 0.00000 DYNA PRESS> 0.00000 -298.22825 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 -997.59373 236.04244 -1233.63618 285.87716 DYNA PROP> 22.44788 -995.69611 243.77800 1.89762 23.62945 DYNA INTERN> 87.71606 112.20483 0.00000 42.82013 34.61503 DYNA EXTERN> -183.67618 -1181.17253 0.00000 -146.14351 0.00000 DYNA PRESS> 0.00000 -15.75296 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 -998.85826 247.78496 -1246.64322 300.09883 DYNA PROP> 20.78610 -995.68176 254.48257 3.17650 884.08297 DYNA INTERN> 87.31290 116.68852 0.00000 43.55399 31.84472 DYNA EXTERN> -193.05059 -1184.66517 0.00000 -148.32760 0.00000 DYNA PRESS> 0.00000 -589.38865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.85826 247.78496 -1246.64322 300.09883 DYNA PROP> 20.78610 -993.55573 254.48257 5.30253 884.08297 DYNA INTERN> 87.31290 116.68852 0.00000 43.55399 31.84472 DYNA EXTERN> -193.05059 -1184.66517 0.00000 -148.32760 0.00000 DYNA PRESS> 0.00000 -589.38865 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 -998.41238 250.77045 -1249.18283 303.71463 DYNA PROP> 20.85375 -995.63760 257.57383 2.77478 -107.52280 DYNA INTERN> 77.11119 113.80498 0.00000 36.22986 37.11184 DYNA EXTERN> -172.12660 -1195.92302 0.00000 -145.39107 0.00000 DYNA PRESS> 0.00000 71.68187 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 -998.13740 257.39168 -1255.52908 311.73378 DYNA PROP> 21.84495 -995.65703 264.56722 2.48037 40.05840 DYNA INTERN> 85.16671 96.80072 0.00000 42.97542 30.96372 DYNA EXTERN> -184.77318 -1178.84509 0.00000 -147.81738 0.00000 DYNA PRESS> 0.00000 -26.70560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13740 257.39168 -1255.52908 311.73378 DYNA PROP> 21.84495 -995.18585 264.56722 2.95155 40.05840 DYNA INTERN> 85.16671 96.80072 0.00000 42.97542 30.96372 DYNA EXTERN> -184.77318 -1178.84509 0.00000 -147.81738 0.00000 DYNA PRESS> 0.00000 -26.70560 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 -998.17671 252.01638 -1250.19308 305.22361 DYNA PROP> 21.55561 -995.86239 259.12269 2.31432 91.76690 DYNA INTERN> 74.31045 98.00646 0.00000 54.82885 39.35463 DYNA EXTERN> -179.42799 -1185.32201 0.00000 -151.94347 0.00000 DYNA PRESS> 0.00000 -61.17793 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 -997.43184 241.98791 -1239.41975 293.07787 DYNA PROP> 21.46973 -995.89303 249.75161 1.53881 393.96749 DYNA INTERN> 75.95919 117.15751 0.00000 37.86435 37.61203 DYNA EXTERN> -186.03641 -1169.78891 0.00000 -152.18751 0.00000 DYNA PRESS> 0.00000 -262.64500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.15464 245.26127 -1243.41590 297.04232 AVER PROP> 21.50374 -995.74077 252.50276 2.41387 241.87725 AVER INTERN> 80.91011 111.10042 0.00000 41.48611 37.56238 AVER EXTERN> -184.10272 -1182.54181 0.00000 -147.83039 0.00000 AVER PRESS> 0.00000 -161.25150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1352.00000 0.38879 8.80323 9.03226 10.66182 FLUC PROP> 0.65885 0.07561 8.55450 0.41952 278.36622 FLUC INTERN> 6.08293 7.04892 0.00000 4.45632 4.32044 FLUC EXTERN> 6.21821 6.51397 0.00000 2.29334 0.00000 FLUC PRESS> 0.00000 185.57748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.89783890E-05 -2.89783890E-05 E AT STEP 0 : -995.72626 -995.72626 CORR. COEFFICIENT : -0.11063454 -0.11063454 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.43184 241.98791 -1239.41975 293.07787 DYNA PROP> 21.46973 -994.11719 249.75161 3.31464 393.96749 DYNA INTERN> 75.95919 117.15751 0.00000 37.86435 37.61203 DYNA EXTERN> -186.03641 -1169.78891 0.00000 -152.18751 0.00000 DYNA PRESS> 0.00000 -262.64500 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 -998.20952 245.85151 -1244.06103 297.75718 DYNA PROP> 20.50122 -995.72112 252.73619 2.48840 421.70455 DYNA INTERN> 75.91218 114.16097 0.00000 38.32114 43.57281 DYNA EXTERN> -182.51654 -1184.29358 0.00000 -149.21801 0.00000 DYNA PRESS> 0.00000 -281.13637 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 -997.84523 247.05906 -1244.90429 299.21967 DYNA PROP> 21.32319 -995.65750 254.26626 2.18773 28.22884 DYNA INTERN> 75.16125 114.66618 0.00000 50.21260 33.77729 DYNA EXTERN> -177.35781 -1192.82160 0.00000 -148.54220 0.00000 DYNA PRESS> 0.00000 -18.81923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84523 247.05906 -1244.90429 299.21967 DYNA PROP> 21.32319 -995.03887 254.26626 2.80637 28.22884 DYNA INTERN> 75.16125 114.66618 0.00000 50.21260 33.77729 DYNA EXTERN> -177.35781 -1192.82160 0.00000 -148.54220 0.00000 DYNA PRESS> 0.00000 -18.81923 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 -997.80048 250.88225 -1248.68273 303.85004 DYNA PROP> 21.61986 -995.78671 258.47075 2.01377 -399.35951 DYNA INTERN> 79.03139 115.60384 0.00000 38.48781 37.98104 DYNA EXTERN> -179.28375 -1190.49164 0.00000 -150.01141 0.00000 DYNA PRESS> 0.00000 266.23967 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 -998.15994 244.29191 -1242.45185 295.86831 DYNA PROP> 21.39983 -995.82852 251.45821 2.33143 -119.72451 DYNA INTERN> 77.26702 117.21126 0.00000 40.17820 40.68718 DYNA EXTERN> -178.09597 -1188.72298 0.00000 -150.97655 0.00000 DYNA PRESS> 0.00000 79.81634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15994 244.29191 -1242.45185 295.86831 DYNA PROP> 21.39983 -996.61672 251.45821 1.54322 -119.72451 DYNA INTERN> 77.26702 117.21126 0.00000 40.17820 40.68718 DYNA EXTERN> -178.09597 -1188.72298 0.00000 -150.97655 0.00000 DYNA PRESS> 0.00000 79.81634 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 -998.02923 239.83664 -1237.86587 290.47241 DYNA PROP> 22.01666 -995.89964 247.28399 2.12959 688.93449 DYNA INTERN> 84.66011 114.20717 0.00000 38.22682 39.68089 DYNA EXTERN> -179.82818 -1181.49546 0.00000 -153.31723 0.00000 DYNA PRESS> 0.00000 -459.28966 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 -998.02548 245.10400 -1243.12948 296.85185 DYNA PROP> 21.66486 -995.75231 252.38397 2.27316 -168.25577 DYNA INTERN> 86.15524 106.01929 0.00000 39.26022 35.61336 DYNA EXTERN> -176.42982 -1183.18845 0.00000 -150.55933 0.00000 DYNA PRESS> 0.00000 112.17051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02548 245.10400 -1243.12948 296.85185 DYNA PROP> 21.66486 -995.36446 252.38397 2.66101 -168.25577 DYNA INTERN> 86.15524 106.01929 0.00000 39.26022 35.61336 DYNA EXTERN> -176.42982 -1183.18845 0.00000 -150.55933 0.00000 DYNA PRESS> 0.00000 112.17051 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 -998.32672 246.16737 -1244.49409 298.13973 DYNA PROP> 20.92979 -995.70275 253.00662 2.62396 165.44588 DYNA INTERN> 83.99989 103.62275 0.00000 43.52307 35.86060 DYNA EXTERN> -175.81229 -1186.73620 0.00000 -148.95190 0.00000 DYNA PRESS> 0.00000 -110.29725 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 -998.28650 253.82558 -1252.11208 307.41478 DYNA PROP> 20.57660 -995.59633 260.51942 2.69018 306.29971 DYNA INTERN> 78.75586 107.53618 0.00000 41.01687 36.73183 DYNA EXTERN> -179.85464 -1188.42364 0.00000 -147.87454 0.00000 DYNA PRESS> 0.00000 -204.19981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28650 253.82558 -1252.11208 307.41478 DYNA PROP> 20.57660 -991.95506 260.51942 6.33144 306.29971 DYNA INTERN> 78.75586 107.53618 0.00000 41.01687 36.73183 DYNA EXTERN> -179.85464 -1188.42364 0.00000 -147.87454 0.00000 DYNA PRESS> 0.00000 -204.19981 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 -998.36538 258.73756 -1257.10294 313.36381 DYNA PROP> 20.80164 -995.64569 265.40206 2.71969 693.21180 DYNA INTERN> 83.24912 104.93354 0.00000 37.93771 33.00573 DYNA EXTERN> -183.15672 -1187.81377 0.00000 -145.25854 0.00000 DYNA PRESS> 0.00000 -462.14120 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 -997.83699 245.02837 -1242.86535 296.76025 DYNA PROP> 21.15852 -995.76648 252.16662 2.07051 85.17680 DYNA INTERN> 80.60841 112.23592 0.00000 38.81370 33.09031 DYNA EXTERN> -172.09549 -1186.81765 0.00000 -148.70056 0.00000 DYNA PRESS> 0.00000 -56.78454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.11052 246.54789 -1244.65841 298.60058 AVER PROP> 21.23283 -995.74256 253.65056 2.36795 246.52749 AVER INTERN> 80.71926 111.48105 0.00000 39.29683 37.31482 AVER EXTERN> -179.73253 -1183.95685 0.00000 -149.78098 0.00000 AVER PRESS> 0.00000 -164.35166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1354.00000 0.43231 8.46472 8.74794 10.25184 FLUC PROP> 0.67260 0.07662 8.17331 0.46544 244.92908 FLUC INTERN> 6.43301 6.96656 0.00000 3.79001 4.36646 FLUC EXTERN> 6.37268 7.52945 0.00000 2.22994 0.00000 FLUC PRESS> 0.00000 163.28605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.32536644E-05 5.32536644E-05 E AT STEP 0 : -995.76922 -995.76922 CORR. COEFFICIENT : 0.20063664 0.20063664 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83699 245.02837 -1242.86535 296.76025 DYNA PROP> 21.15852 -994.56343 252.16662 3.27356 85.17680 DYNA INTERN> 80.60841 112.23592 0.00000 38.81370 33.09031 DYNA EXTERN> -172.09549 -1186.81765 0.00000 -148.70056 0.00000 DYNA PRESS> 0.00000 -56.78454 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 -998.69156 242.73962 -1241.43118 293.98829 DYNA PROP> 20.29472 -995.77574 249.26733 2.91582 368.48190 DYNA INTERN> 79.74745 109.32737 0.00000 41.97436 30.44884 DYNA EXTERN> -174.52902 -1173.09708 0.00000 -155.30309 0.00000 DYNA PRESS> 0.00000 -245.65460 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 -998.31256 242.88423 -1241.19679 294.16343 DYNA PROP> 20.55619 -995.76894 249.87932 2.54361 261.68823 DYNA INTERN> 71.17688 119.68044 0.00000 36.82165 36.69820 DYNA EXTERN> -166.58128 -1184.58868 0.00000 -154.40399 0.00000 DYNA PRESS> 0.00000 -174.45882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.31256 242.88423 -1241.19679 294.16343 DYNA PROP> 20.55619 -997.18382 249.87932 1.12874 261.68823 DYNA INTERN> 71.17688 119.68044 0.00000 36.82165 36.69820 DYNA EXTERN> -166.58128 -1184.58868 0.00000 -154.40399 0.00000 DYNA PRESS> 0.00000 -174.45882 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 -998.47630 246.29532 -1244.77162 298.29469 DYNA PROP> 20.79962 -995.83495 253.08869 2.64135 731.71148 DYNA INTERN> 82.36336 103.43724 0.00000 40.79034 37.09458 DYNA EXTERN> -176.10880 -1177.80357 0.00000 -154.54479 0.00000 DYNA PRESS> 0.00000 -487.80765 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 -998.39123 254.60039 -1252.99163 308.35318 DYNA PROP> 20.50113 -995.68082 261.44154 2.71042 135.26730 DYNA INTERN> 84.69627 91.77058 0.00000 41.31327 32.08493 DYNA EXTERN> -170.28399 -1180.20168 0.00000 -152.37101 0.00000 DYNA PRESS> 0.00000 -90.17820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39123 254.60039 -1252.99163 308.35318 DYNA PROP> 20.50113 -997.90287 261.44154 0.48837 135.26730 DYNA INTERN> 84.69627 91.77058 0.00000 41.31327 32.08493 DYNA EXTERN> -170.28399 -1180.20168 0.00000 -152.37101 0.00000 DYNA PRESS> 0.00000 -90.17820 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 -997.90576 257.68324 -1255.58900 312.08690 DYNA PROP> 21.53106 -995.66979 264.83695 2.23596 137.53346 DYNA INTERN> 86.00169 104.81082 0.00000 41.52512 34.15090 DYNA EXTERN> -179.73595 -1194.53671 0.00000 -147.80487 0.00000 DYNA PRESS> 0.00000 -91.68897 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 -997.42173 242.21900 -1239.64073 293.35775 DYNA PROP> 21.97500 -995.51008 249.53247 1.91165 145.26056 DYNA INTERN> 79.48454 121.84230 0.00000 35.55135 40.25425 DYNA EXTERN> -186.40237 -1186.00183 0.00000 -144.36896 0.00000 DYNA PRESS> 0.00000 -96.84037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677600 1355.20000 -997.42173 242.21900 -1239.64073 293.35775 DYNA PROP> 21.97500 -995.30920 249.53247 2.11252 145.26056 DYNA INTERN> 79.48454 121.84230 0.00000 35.55135 40.25425 DYNA EXTERN> -186.40237 -1186.00183 0.00000 -144.36896 0.00000 DYNA PRESS> 0.00000 -96.84037 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 -997.87524 241.38147 -1239.25671 292.34340 DYNA PROP> 20.79714 -995.49685 248.09508 2.37839 248.85795 DYNA INTERN> 80.18424 107.25926 0.00000 43.88421 40.60369 DYNA EXTERN> -184.23360 -1184.55361 0.00000 -142.40091 0.00000 DYNA PRESS> 0.00000 -165.90530 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 -997.56625 231.61182 -1229.17807 280.51112 DYNA PROP> 21.23326 -995.69608 238.78182 1.87018 256.14099 DYNA INTERN> 74.62071 118.92524 0.00000 49.60601 41.91248 DYNA EXTERN> -178.79377 -1190.74884 0.00000 -144.69991 0.00000 DYNA PRESS> 0.00000 -170.76066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56625 231.61182 -1229.17807 280.51112 DYNA PROP> 21.23326 -994.03362 238.78182 3.53263 256.14099 DYNA INTERN> 74.62071 118.92524 0.00000 49.60601 41.91248 DYNA EXTERN> -178.79377 -1190.74884 0.00000 -144.69991 0.00000 DYNA PRESS> 0.00000 -170.76066 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 -997.61250 240.07133 -1237.68383 290.75665 DYNA PROP> 21.20430 -995.63522 247.07616 1.97729 -15.24138 DYNA INTERN> 84.53081 112.92272 0.00000 44.95428 35.60612 DYNA EXTERN> -187.83288 -1181.27133 0.00000 -146.59354 0.00000 DYNA PRESS> 0.00000 10.16092 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 -998.22624 245.99092 -1244.21716 297.92602 DYNA PROP> 20.35596 -995.69620 252.44558 2.53004 450.79023 DYNA INTERN> 77.20976 109.04944 0.00000 37.75334 38.46587 DYNA EXTERN> -174.64069 -1182.12020 0.00000 -149.93468 0.00000 DYNA PRESS> 0.00000 -300.52682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.99795 244.71116 -1242.70911 296.37608 AVER PROP> 21.09728 -995.67457 251.68175 2.32338 254.83607 AVER INTERN> 80.82891 111.50483 0.00000 40.78540 35.90999 AVER EXTERN> -181.54914 -1180.91175 0.00000 -149.27735 0.00000 AVER PRESS> 0.00000 -169.89071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1356.00000 0.40273 8.63136 8.87132 10.45367 FLUC PROP> 0.64556 0.11647 8.38120 0.41116 280.88986 FLUC INTERN> 6.42569 6.63855 0.00000 3.60055 3.99895 FLUC EXTERN> 6.68257 6.91302 0.00000 4.62732 0.00000 FLUC PRESS> 0.00000 187.25991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.63001882E-04 2.63001882E-04 E AT STEP 0 : -995.80620 -995.80620 CORR. COEFFICIENT : 0.65184982 0.65184982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22624 245.99092 -1244.21716 297.92602 DYNA PROP> 20.35596 -996.70697 252.44558 1.51927 450.79023 DYNA INTERN> 77.20976 109.04944 0.00000 37.75334 38.46587 DYNA EXTERN> -174.64069 -1182.12020 0.00000 -149.93468 0.00000 DYNA PRESS> 0.00000 -300.52682 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 -998.12837 248.88637 -1247.01475 301.43278 DYNA PROP> 20.84489 -995.74973 255.71900 2.37864 602.94456 DYNA INTERN> 81.81329 100.95024 0.00000 39.38537 42.25763 DYNA EXTERN> -176.94593 -1182.03586 0.00000 -152.43948 0.00000 DYNA PRESS> 0.00000 -401.96304 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 -997.59473 236.21434 -1233.80906 286.08535 DYNA PROP> 21.16043 -995.77570 243.49098 1.81903 -91.07031 DYNA INTERN> 76.43325 113.10462 0.00000 42.03386 36.56919 DYNA EXTERN> -182.39654 -1168.04029 0.00000 -151.51314 0.00000 DYNA PRESS> 0.00000 60.71354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59473 236.21434 -1233.80906 286.08535 DYNA PROP> 21.16043 -994.93093 243.49098 2.66380 -91.07031 DYNA INTERN> 76.43325 113.10462 0.00000 42.03386 36.56919 DYNA EXTERN> -182.39654 -1168.04029 0.00000 -151.51314 0.00000 DYNA PRESS> 0.00000 60.71354 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 -997.86266 238.02590 -1235.88857 288.27938 DYNA PROP> 21.64542 -995.72508 244.91901 2.13758 212.46391 DYNA INTERN> 82.34293 107.21239 0.00000 37.17191 35.24605 DYNA EXTERN> -173.46979 -1169.78180 0.00000 -154.61025 0.00000 DYNA PRESS> 0.00000 -141.64261 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 -998.54566 242.89908 -1241.44474 294.18141 DYNA PROP> 20.00172 -995.64488 249.01657 2.90078 275.66064 DYNA INTERN> 71.30841 103.00037 0.00000 46.96712 35.53414 DYNA EXTERN> -167.01014 -1175.98309 0.00000 -155.26155 0.00000 DYNA PRESS> 0.00000 -183.77376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03715 OLD TEMPERATURE - 294.1814 NEW TEMPERATURE - 316.4476 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.4979866 VELOCITY : -2.71514251E-14 -3.49820275E-14 3.49440175E-03 ANGULAR MOMENTUM : -204.06387 -234.46912 -1.32630630E-10 KINETIC ENERGY : 2.14737789E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.35709 261.08765 -1241.44474 316.21006 DYNA PROP> 20.00172 -978.31606 267.21025 2.04103 277.96303 DYNA INTERN> 71.30841 103.00037 0.00000 46.96712 35.53414 DYNA EXTERN> -167.01014 -1175.98309 0.00000 -155.26155 0.00000 DYNA PRESS> 0.00000 -185.30869 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 -980.01162 253.18649 -1233.19811 306.64077 DYNA PROP> 20.92065 -977.07026 259.90575 2.94136 -68.89846 DYNA INTERN> 78.99620 113.61115 0.00000 42.35567 37.72864 DYNA EXTERN> -172.61729 -1180.45610 0.00000 -152.81639 0.00000 DYNA PRESS> 0.00000 45.93231 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 -979.26416 256.17766 -1235.44182 310.26345 DYNA PROP> 21.84317 -977.09950 263.74238 2.16466 114.42212 DYNA INTERN> 82.22848 107.64569 0.00000 42.19750 38.32941 DYNA EXTERN> -175.49407 -1180.20281 0.00000 -150.14601 0.00000 DYNA PRESS> 0.00000 -76.28142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97357 OLD TEMPERATURE - 310.2634 NEW TEMPERATURE - 294.0801 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.5194555 VELOCITY : -6.91721310E-15 3.57135975E-15 -4.37905840E-03 ANGULAR MOMENTUM : -45.622393 -52.061131 8.58287287E-11 KINETIC ENERGY : 3.37228510E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.66898 242.77283 -1235.44182 294.02851 DYNA PROP> 21.84317 -990.14863 250.33524 2.52035 112.97984 DYNA INTERN> 82.22848 107.64569 0.00000 42.19750 38.32941 DYNA EXTERN> -175.49407 -1180.20281 0.00000 -150.14601 0.00000 DYNA PRESS> 0.00000 -75.31989 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 -992.80366 230.04911 -1222.85277 278.61848 DYNA PROP> 22.11355 -990.81629 237.41374 1.98737 108.74699 DYNA INTERN> 85.71573 116.64017 0.00000 37.57621 34.84169 DYNA EXTERN> -172.85729 -1173.01105 0.00000 -151.75824 0.00000 DYNA PRESS> 0.00000 -72.49799 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 -993.68578 255.54886 -1249.23464 309.50189 DYNA PROP> 20.69346 -990.76075 262.10444 2.92503 396.08435 DYNA INTERN> 83.31879 113.50489 0.00000 36.09472 34.00487 DYNA EXTERN> -167.44563 -1198.14072 0.00000 -150.57156 0.00000 DYNA PRESS> 0.00000 -264.05623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.68578 255.54886 -1249.23464 309.50189 DYNA PROP> 20.69346 -990.27980 262.10444 3.40598 396.08435 DYNA INTERN> 83.31879 113.50489 0.00000 36.09472 34.00487 DYNA EXTERN> -167.44563 -1198.14072 0.00000 -150.57156 0.00000 DYNA PRESS> 0.00000 -264.05623 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 -993.00637 234.55520 -1227.56157 284.07592 DYNA PROP> 22.00382 -990.80406 241.93336 2.20232 442.39603 DYNA INTERN> 89.82956 106.96712 0.00000 43.61695 38.09704 DYNA EXTERN> -178.19458 -1178.06262 0.00000 -149.81505 0.00000 DYNA PRESS> 0.00000 -294.93069 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 -992.44695 236.99171 -1229.43866 287.02685 DYNA PROP> 22.39867 -990.73528 244.83095 1.71167 -329.66837 DYNA INTERN> 85.85075 102.50563 0.00000 43.87543 34.84540 DYNA EXTERN> -160.56521 -1187.34230 0.00000 -148.60837 0.00000 DYNA PRESS> 0.00000 219.77891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.35782 245.31771 -1237.67553 297.11068 AVER PROP> 21.41316 -990.02095 252.32950 2.33687 255.62356 AVER INTERN> 82.13311 110.65817 0.00000 41.33379 36.24791 AVER EXTERN> -176.51791 -1179.90483 0.00000 -151.62577 0.00000 AVER PRESS> 0.00000 -170.41570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1358.00000 6.79212 10.07695 9.35111 12.20446 FLUC PROP> 0.73351 6.81755 9.93717 0.42850 215.29601 FLUC INTERN> 6.49926 7.39528 0.00000 3.80789 4.10928 FLUC EXTERN> 6.53585 6.66445 0.00000 2.07346 0.00000 FLUC PRESS> 0.00000 143.53067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.17442057E-03 7.17442057E-03 E AT STEP 0 : -993.61175 -993.61175 CORR. COEFFICIENT : 0.30378585 0.30378585 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.44695 236.99171 -1229.43866 287.02685 DYNA PROP> 22.39867 -989.18009 244.83095 3.26685 -329.66837 DYNA INTERN> 85.85075 102.50563 0.00000 43.87543 34.84540 DYNA EXTERN> -160.56521 -1187.34230 0.00000 -148.60837 0.00000 DYNA PRESS> 0.00000 219.77891 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 -993.06623 240.10856 -1233.17479 290.80174 DYNA PROP> 21.19015 -990.88913 247.41398 2.17710 -22.23334 DYNA INTERN> 77.55011 113.18174 0.00000 47.31659 37.98401 DYNA EXTERN> -174.74479 -1184.99410 0.00000 -149.46835 0.00000 DYNA PRESS> 0.00000 14.82223 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 -992.71832 246.06558 -1238.78390 298.01645 DYNA PROP> 22.07529 -990.79655 253.50918 1.92177 136.25424 DYNA INTERN> 93.40587 102.96679 0.00000 41.88808 33.18423 DYNA EXTERN> -188.09108 -1171.46038 0.00000 -150.67740 0.00000 DYNA PRESS> 0.00000 -90.83616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.71832 246.06558 -1238.78390 298.01645 DYNA PROP> 22.07529 -990.99822 253.50918 1.72010 136.25424 DYNA INTERN> 93.40587 102.96679 0.00000 41.88808 33.18423 DYNA EXTERN> -188.09108 -1171.46038 0.00000 -150.67740 0.00000 DYNA PRESS> 0.00000 -90.83616 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 -992.91676 239.27278 -1232.18953 289.78950 DYNA PROP> 21.83914 -990.81243 246.43260 2.10433 531.34995 DYNA INTERN> 88.88971 119.78318 0.00000 39.56471 36.74116 DYNA EXTERN> -191.18096 -1175.17228 0.00000 -150.81505 0.00000 DYNA PRESS> 0.00000 -354.23330 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 -993.30752 240.95898 -1234.26650 291.83171 DYNA PROP> 20.75756 -990.75804 247.84703 2.54948 -495.21992 DYNA INTERN> 77.30261 128.31474 0.00000 37.38698 33.50996 DYNA EXTERN> -176.81442 -1185.11637 0.00000 -148.85000 0.00000 DYNA PRESS> 0.00000 330.14661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.30752 240.95898 -1234.26650 291.83171 DYNA PROP> 20.75756 -990.30470 247.84703 3.00282 -495.21992 DYNA INTERN> 77.30261 128.31474 0.00000 37.38698 33.50996 DYNA EXTERN> -176.81442 -1185.11637 0.00000 -148.85000 0.00000 DYNA PRESS> 0.00000 330.14661 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 -993.34676 246.28292 -1239.62968 298.27967 DYNA PROP> 20.90597 -990.85265 253.02624 2.49411 471.95020 DYNA INTERN> 77.03031 120.19623 0.00000 41.04677 39.81706 DYNA EXTERN> -179.39456 -1188.37449 0.00000 -149.95100 0.00000 DYNA PRESS> 0.00000 -314.63346 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 -993.22143 246.96782 -1240.18925 299.10917 DYNA PROP> 20.66219 -990.69296 253.88842 2.52847 223.21631 DYNA INTERN> 75.80026 96.74216 0.00000 44.91716 38.20721 DYNA EXTERN> -172.92198 -1175.59252 0.00000 -147.34154 0.00000 DYNA PRESS> 0.00000 -148.81087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.22143 246.96782 -1240.18925 299.10917 DYNA PROP> 20.66219 -993.14486 253.88842 0.07656 223.21631 DYNA INTERN> 75.80026 96.74216 0.00000 44.91716 38.20721 DYNA EXTERN> -172.92198 -1175.59252 0.00000 -147.34154 0.00000 DYNA PRESS> 0.00000 -148.81087 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 -993.16644 259.61425 -1252.78069 314.42559 DYNA PROP> 21.45946 -990.84249 266.63671 2.32396 503.84094 DYNA INTERN> 86.10848 99.40766 0.00000 44.47050 35.43132 DYNA EXTERN> -190.73203 -1177.35977 0.00000 -150.10686 0.00000 DYNA PRESS> 0.00000 -335.89396 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 -993.54169 253.67522 -1247.21691 307.23268 DYNA PROP> 20.85913 -990.77284 260.38947 2.76885 51.69027 DYNA INTERN> 87.09092 101.77491 0.00000 41.35168 27.92460 DYNA EXTERN> -182.16111 -1174.40480 0.00000 -148.79311 0.00000 DYNA PRESS> 0.00000 -34.46018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.54169 253.67522 -1247.21691 307.23268 DYNA PROP> 20.85913 -991.97382 260.38947 1.56786 51.69027 DYNA INTERN> 87.09092 101.77491 0.00000 41.35168 27.92460 DYNA EXTERN> -182.16111 -1174.40480 0.00000 -148.79311 0.00000 DYNA PRESS> 0.00000 -34.46018 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 -992.95462 246.04359 -1238.99821 297.98981 DYNA PROP> 20.72069 -990.66583 253.05596 2.28878 22.06115 DYNA INTERN> 73.29876 110.07833 0.00000 36.39678 40.86348 DYNA EXTERN> -158.72069 -1195.74689 0.00000 -145.16799 0.00000 DYNA PRESS> 0.00000 -14.70743 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 -993.11164 247.34259 -1240.45423 299.56307 DYNA PROP> 20.41965 -990.77538 254.23680 2.33626 232.37023 DYNA INTERN> 75.67003 120.70462 0.00000 36.72053 33.37345 DYNA EXTERN> -185.26566 -1173.71738 0.00000 -147.93981 0.00000 DYNA PRESS> 0.00000 -154.91349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.12261 245.76734 -1238.88995 297.65524 AVER PROP> 21.20973 -990.78037 252.79423 2.34224 252.46638 AVER INTERN> 82.38404 111.62090 0.00000 41.76317 35.26487 AVER EXTERN> -180.53066 -1180.16652 0.00000 -149.22575 0.00000 AVER PRESS> 0.00000 -168.31092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1360.00000 0.36774 8.21332 8.45313 9.94736 FLUC PROP> 0.63189 0.06177 7.98605 0.39523 281.66721 FLUC INTERN> 6.10812 6.69057 0.00000 5.09556 4.36365 FLUC EXTERN> 7.22851 7.20609 0.00000 1.55319 0.00000 FLUC PRESS> 0.00000 187.77814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.26039708E-05 6.26039708E-05 E AT STEP 0 : -990.81170 -990.81170 CORR. COEFFICIENT : 0.29257698 0.29257698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.11164 247.34259 -1240.45423 299.56307 DYNA PROP> 20.41965 -991.95033 254.23680 1.16131 232.37023 DYNA INTERN> 75.67003 120.70462 0.00000 36.72053 33.37345 DYNA EXTERN> -185.26566 -1173.71738 0.00000 -147.93981 0.00000 DYNA PRESS> 0.00000 -154.91349 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 -993.25701 255.84683 -1249.10384 309.86277 DYNA PROP> 21.33774 -990.64937 262.78100 2.60765 506.72681 DYNA INTERN> 87.20770 108.62508 0.00000 47.24923 27.02221 DYNA EXTERN> -195.62121 -1175.55000 0.00000 -148.03685 0.00000 DYNA PRESS> 0.00000 -337.81787 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 -993.48063 253.91705 -1247.39767 307.52556 DYNA PROP> 20.76766 -990.71079 260.50831 2.76983 326.14349 DYNA INTERN> 75.30573 106.43009 0.00000 47.45955 33.37472 DYNA EXTERN> -186.98284 -1174.39527 0.00000 -148.58965 0.00000 DYNA PRESS> 0.00000 -217.42899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.48063 253.91705 -1247.39767 307.52556 DYNA PROP> 20.76766 -992.27449 260.50831 1.20614 326.14349 DYNA INTERN> 75.30573 106.43009 0.00000 47.45955 33.37472 DYNA EXTERN> -186.98284 -1174.39527 0.00000 -148.58965 0.00000 DYNA PRESS> 0.00000 -217.42899 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 -993.42178 260.69626 -1254.11804 315.73604 DYNA PROP> 20.59966 -990.72368 267.42954 2.69810 80.89492 DYNA INTERN> 75.53586 112.70028 0.00000 39.57274 36.68199 DYNA EXTERN> -176.10850 -1191.40341 0.00000 -151.09700 0.00000 DYNA PRESS> 0.00000 -53.92994 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 -992.91960 243.54235 -1236.46194 294.96049 DYNA PROP> 21.75045 -990.82779 250.81497 2.09180 334.77340 DYNA INTERN> 86.52897 108.36484 0.00000 40.31351 34.95709 DYNA EXTERN> -184.04832 -1169.35584 0.00000 -153.22217 0.00000 DYNA PRESS> 0.00000 -223.18227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.91960 243.54235 -1236.46194 294.96049 DYNA PROP> 21.75045 -991.11264 250.81497 1.80696 334.77340 DYNA INTERN> 86.52897 108.36484 0.00000 40.31351 34.95709 DYNA EXTERN> -184.04832 -1169.35584 0.00000 -153.22217 0.00000 DYNA PRESS> 0.00000 -223.18227 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 -993.18553 241.16810 -1234.35363 292.08498 DYNA PROP> 21.77718 -990.75892 248.22511 2.42661 -5.17280 DYNA INTERN> 84.19697 101.61661 0.00000 44.93818 38.41345 DYNA EXTERN> -177.47990 -1173.76043 0.00000 -152.27851 0.00000 DYNA PRESS> 0.00000 3.44853 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 -992.50018 235.37474 -1227.87492 285.06849 DYNA PROP> 22.18118 -990.69463 242.99661 1.80554 67.98583 DYNA INTERN> 81.87515 119.77445 0.00000 37.51944 37.31564 DYNA EXTERN> -175.50785 -1178.39675 0.00000 -150.45499 0.00000 DYNA PRESS> 0.00000 -45.32389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.50018 235.37474 -1227.87492 285.06849 DYNA PROP> 22.18118 -987.71006 242.99661 4.79012 67.98583 DYNA INTERN> 81.87515 119.77445 0.00000 37.51944 37.31564 DYNA EXTERN> -175.50785 -1178.39675 0.00000 -150.45499 0.00000 DYNA PRESS> 0.00000 -45.32389 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 -992.83221 239.78849 -1232.62070 290.41410 DYNA PROP> 21.35835 -990.72192 247.17425 2.11029 745.69864 DYNA INTERN> 90.16570 114.70542 0.00000 33.02896 30.50967 DYNA EXTERN> -186.44282 -1163.46873 0.00000 -151.11889 0.00000 DYNA PRESS> 0.00000 -497.13243 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 -993.07853 252.02375 -1245.10228 305.23254 DYNA PROP> 20.80494 -990.60202 258.78043 2.47651 333.34877 DYNA INTERN> 80.84766 111.97313 0.00000 34.02747 32.11846 DYNA EXTERN> -184.54772 -1170.76998 0.00000 -148.75129 0.00000 DYNA PRESS> 0.00000 -222.23252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680800 1361.60000 -993.07853 252.02375 -1245.10228 305.23254 DYNA PROP> 20.80494 -989.03646 258.78043 4.04206 333.34877 DYNA INTERN> 80.84766 111.97313 0.00000 34.02747 32.11846 DYNA EXTERN> -184.54772 -1170.76998 0.00000 -148.75129 0.00000 DYNA PRESS> 0.00000 -222.23252 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 -993.37408 260.51879 -1253.89286 315.52110 DYNA PROP> 20.54626 -990.59094 267.09747 2.78313 340.30675 DYNA INTERN> 78.59876 112.06588 0.00000 37.98366 37.16552 DYNA EXTERN> -188.52701 -1184.02726 0.00000 -147.15242 0.00000 DYNA PRESS> 0.00000 -226.87116 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 -993.33569 260.50326 -1253.83895 315.50230 DYNA PROP> 19.96603 -990.48981 266.77988 2.84587 -15.21076 DYNA INTERN> 71.55726 117.59055 0.00000 36.01267 32.07380 DYNA EXTERN> -177.26185 -1186.80183 0.00000 -147.00955 0.00000 DYNA PRESS> 0.00000 10.14051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.04837 245.22103 -1238.26940 296.99359 AVER PROP> 21.25242 -990.70310 252.25343 2.34526 250.28667 AVER INTERN> 81.55574 113.50878 0.00000 40.50053 35.00699 AVER EXTERN> -181.60041 -1177.30569 0.00000 -149.93534 0.00000 AVER PRESS> 0.00000 -166.85778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1362.00000 0.32029 8.40726 8.58306 10.18225 FLUC PROP> 0.54481 0.07771 8.22275 0.33439 253.69818 FLUC INTERN> 6.04415 7.77220 0.00000 4.61228 4.08575 FLUC EXTERN> 8.29091 9.07239 0.00000 2.19990 0.00000 FLUC PRESS> 0.00000 169.13212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39342178E-04 1.39342178E-04 E AT STEP 0 : -990.77284 -990.77284 CORR. COEFFICIENT : 0.51765057 0.51765057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.33569 260.50326 -1253.83895 315.50230 DYNA PROP> 19.96603 -989.83286 266.77988 3.50282 -15.21076 DYNA INTERN> 71.55726 117.59055 0.00000 36.01267 32.07380 DYNA EXTERN> -177.26185 -1186.80183 0.00000 -147.00955 0.00000 DYNA PRESS> 0.00000 10.14051 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 -993.19243 241.82576 -1235.01819 292.88148 DYNA PROP> 20.89869 -990.70394 248.47549 2.48849 248.04435 DYNA INTERN> 87.39042 106.35594 0.00000 43.11813 35.70409 DYNA EXTERN> -183.89769 -1170.33816 0.00000 -153.35092 0.00000 DYNA PRESS> 0.00000 -165.36290 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 -992.96056 256.46382 -1249.42439 310.61003 DYNA PROP> 21.11558 -990.71448 263.31317 2.24608 250.06830 DYNA INTERN> 79.96065 107.61985 0.00000 36.59079 36.68363 DYNA EXTERN> -177.28880 -1179.27818 0.00000 -153.71233 0.00000 DYNA PRESS> 0.00000 -166.71220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.96056 256.46382 -1249.42439 310.61003 DYNA PROP> 21.11558 -990.10146 263.31317 2.85910 250.06830 DYNA INTERN> 79.96065 107.61985 0.00000 36.59079 36.68363 DYNA EXTERN> -177.28880 -1179.27818 0.00000 -153.71233 0.00000 DYNA PRESS> 0.00000 -166.71220 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 -992.70641 236.69984 -1229.40625 286.67335 DYNA PROP> 21.44690 -990.79559 244.02279 1.91082 -82.58592 DYNA INTERN> 82.04126 113.66056 0.00000 42.80679 35.84548 DYNA EXTERN> -170.04702 -1182.83622 0.00000 -150.87711 0.00000 DYNA PRESS> 0.00000 55.05728 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 -993.15297 255.38709 -1248.54006 309.30597 DYNA PROP> 20.22528 -990.69189 262.10488 2.46108 402.64855 DYNA INTERN> 72.07647 109.12580 0.00000 47.54769 39.65279 DYNA EXTERN> -176.02318 -1190.15223 0.00000 -150.76741 0.00000 DYNA PRESS> 0.00000 -268.43237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.15297 255.38709 -1248.54006 309.30597 DYNA PROP> 20.22528 -989.33046 262.10488 3.82251 402.64855 DYNA INTERN> 72.07647 109.12580 0.00000 47.54769 39.65279 DYNA EXTERN> -176.02318 -1190.15223 0.00000 -150.76741 0.00000 DYNA PRESS> 0.00000 -268.43237 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 -992.20228 235.34098 -1227.54326 285.02760 DYNA PROP> 21.71124 -990.81123 243.07061 1.39105 654.19369 DYNA INTERN> 81.84381 122.18935 0.00000 52.60087 31.74964 DYNA EXTERN> -188.87182 -1173.50964 0.00000 -153.54548 0.00000 DYNA PRESS> 0.00000 -436.12913 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 -993.11941 247.39930 -1240.51871 299.63175 DYNA PROP> 20.77303 -990.71308 254.18364 2.40633 279.58453 DYNA INTERN> 77.48937 118.72889 0.00000 43.91826 29.65965 DYNA EXTERN> -182.89819 -1174.14023 0.00000 -153.27646 0.00000 DYNA PRESS> 0.00000 -186.38969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.11941 247.39930 -1240.51871 299.63175 DYNA PROP> 20.77303 -991.01925 254.18364 2.10016 279.58453 DYNA INTERN> 77.48937 118.72889 0.00000 43.91826 29.65965 DYNA EXTERN> -182.89819 -1174.14023 0.00000 -153.27646 0.00000 DYNA PRESS> 0.00000 -186.38969 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 -993.51947 263.50013 -1257.01960 319.13188 DYNA PROP> 20.83643 -990.74568 270.02406 2.77379 489.42862 DYNA INTERN> 81.00583 102.91915 0.00000 42.36125 33.90634 DYNA EXTERN> -184.91413 -1181.99308 0.00000 -150.30497 0.00000 DYNA PRESS> 0.00000 -326.28575 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 -993.02796 254.18117 -1247.20913 307.84544 DYNA PROP> 21.41211 -990.75309 261.19297 2.27487 -21.02564 DYNA INTERN> 84.96268 97.78740 0.00000 42.27411 39.85963 DYNA EXTERN> -184.08186 -1180.47970 0.00000 -147.53139 0.00000 DYNA PRESS> 0.00000 14.01710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.02796 254.18117 -1247.20913 307.84544 DYNA PROP> 21.41211 -990.43322 261.19297 2.59475 -21.02564 DYNA INTERN> 84.96268 97.78740 0.00000 42.27411 39.85963 DYNA EXTERN> -184.08186 -1180.47970 0.00000 -147.53139 0.00000 DYNA PRESS> 0.00000 14.01710 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 -993.03628 249.62648 -1242.66276 302.32915 DYNA PROP> 21.43820 -990.71939 256.63062 2.31689 -182.31740 DYNA INTERN> 80.33594 111.79519 0.00000 42.51334 39.63810 DYNA EXTERN> -171.04577 -1203.20566 0.00000 -142.69391 0.00000 DYNA PRESS> 0.00000 121.54493 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 -993.11846 254.63363 -1247.75209 308.39343 DYNA PROP> 21.32175 -990.68528 261.36538 2.43318 -66.28882 DYNA INTERN> 80.45098 108.49677 0.00000 37.43502 33.64680 DYNA EXTERN> -188.27876 -1173.30796 0.00000 -146.19495 0.00000 DYNA PRESS> 0.00000 44.19255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.01676 247.47815 -1240.49491 299.72725 AVER PROP> 21.10142 -990.71921 254.37297 2.29754 245.61501 AVER INTERN> 79.00160 111.01912 0.00000 44.04692 36.78896 AVER EXTERN> -180.85985 -1180.44341 0.00000 -150.04824 0.00000 AVER PRESS> 0.00000 -163.74334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1364.00000 0.35613 8.39744 8.61245 10.17036 FLUC PROP> 0.60355 0.06774 8.19503 0.38299 253.97580 FLUC INTERN> 5.92563 7.12246 0.00000 4.87345 4.33952 FLUC EXTERN> 6.93400 8.48473 0.00000 3.23536 0.00000 FLUC PRESS> 0.00000 169.31720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.94088791E-05 -8.94088791E-05 E AT STEP 0 : -990.67447 -990.67447 CORR. COEFFICIENT : -0.38103555 -0.38103555 VELOCITIES HAVE BEEN SCALED - 0.98888 OLD TEMPERATURE - 308.3934 NEW TEMPERATURE - 301.5736 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.9860463 VELOCITY : -4.34724823E-16 4.32742488E-15 -2.22059337E-03 ANGULAR MOMENTUM : -212.50903 -171.14263 -2.98759670E-10 KINETIC ENERGY : 8.67163293E-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> 682000 1364.00000 -998.90772 248.84437 -1247.75209 301.38191 DYNA PROP> 21.32175 -996.66493 255.57456 2.24279 -67.05189 DYNA INTERN> 80.45098 108.49677 0.00000 37.43502 33.64680 DYNA EXTERN> -188.27876 -1173.30796 0.00000 -146.19495 0.00000 DYNA PRESS> 0.00000 44.70126 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 -998.56530 244.27938 -1242.84468 295.85314 DYNA PROP> 21.03859 -996.59730 251.33947 1.96800 371.15223 DYNA INTERN> 75.08221 124.86424 0.00000 37.81162 37.93016 DYNA EXTERN> -178.34620 -1191.96488 0.00000 -148.22183 0.00000 DYNA PRESS> 0.00000 -247.43482 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 -999.37732 252.19403 -1251.57135 305.43877 DYNA PROP> 20.24400 -996.48610 258.60474 2.89122 436.05793 DYNA INTERN> 67.75453 106.78770 0.00000 42.40035 35.05141 DYNA EXTERN> -180.94052 -1176.33440 0.00000 -146.29043 0.00000 DYNA PRESS> 0.00000 -290.70528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37732 252.19403 -1251.57135 305.43877 DYNA PROP> 20.24400 -996.30394 258.60474 3.07338 436.05793 DYNA INTERN> 67.75453 106.78770 0.00000 42.40035 35.05141 DYNA EXTERN> -180.94052 -1176.33440 0.00000 -146.29043 0.00000 DYNA PRESS> 0.00000 -290.70528 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 -998.15099 234.97413 -1233.12512 284.58330 DYNA PROP> 22.58159 -996.60562 242.60024 1.54538 255.56659 DYNA INTERN> 93.56272 118.13263 0.00000 41.88658 37.00849 DYNA EXTERN> -188.65754 -1187.77816 0.00000 -147.27985 0.00000 DYNA PRESS> 0.00000 -170.37773 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 -998.82908 230.48160 -1229.31068 279.14228 DYNA PROP> 21.38325 -996.53899 237.36187 2.29009 774.97620 DYNA INTERN> 80.21653 113.16260 0.00000 44.73492 41.80526 DYNA EXTERN> -177.07472 -1184.23188 0.00000 -147.92339 0.00000 DYNA PRESS> 0.00000 -516.65080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82908 230.48160 -1229.31068 279.14228 DYNA PROP> 21.38325 -994.99551 237.36187 3.83357 774.97620 DYNA INTERN> 80.21653 113.16260 0.00000 44.73492 41.80526 DYNA EXTERN> -177.07472 -1184.23188 0.00000 -147.92339 0.00000 DYNA PRESS> 0.00000 -516.65080 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 -998.95218 233.44775 -1232.39993 282.73466 DYNA PROP> 20.92780 -996.64492 240.35197 2.30726 240.80836 DYNA INTERN> 78.02933 114.07371 0.00000 51.81870 34.72782 DYNA EXTERN> -177.81084 -1182.42415 0.00000 -150.81450 0.00000 DYNA PRESS> 0.00000 -160.53891 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 -998.77708 234.19540 -1232.97248 283.64016 DYNA PROP> 20.95737 -996.60351 241.17788 2.17357 -50.03269 DYNA INTERN> 78.27050 114.54001 0.00000 42.18282 37.87110 DYNA EXTERN> -175.31122 -1179.48100 0.00000 -151.04468 0.00000 DYNA PRESS> 0.00000 33.35513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77708 234.19540 -1232.97248 283.64016 DYNA PROP> 20.95737 -996.34226 241.17788 2.43482 -50.03269 DYNA INTERN> 78.27050 114.54001 0.00000 42.18282 37.87110 DYNA EXTERN> -175.31122 -1179.48100 0.00000 -151.04468 0.00000 DYNA PRESS> 0.00000 33.35513 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 -998.16741 233.28240 -1231.44982 282.53441 DYNA PROP> 21.72008 -996.51908 240.87578 1.64833 7.83753 DYNA INTERN> 80.76362 106.71698 0.00000 43.19358 38.77650 DYNA EXTERN> -170.87611 -1182.14229 0.00000 -147.88209 0.00000 DYNA PRESS> 0.00000 -5.22502 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 -997.89610 232.69017 -1230.58627 281.81714 DYNA PROP> 22.75202 -996.59246 240.60404 1.30364 336.81375 DYNA INTERN> 96.86285 115.63925 0.00000 40.44886 37.24975 DYNA EXTERN> -188.18405 -1184.00903 0.00000 -148.59390 0.00000 DYNA PRESS> 0.00000 -224.54250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89610 232.69017 -1230.58627 281.81714 DYNA PROP> 22.75202 -996.52897 240.60404 1.36713 336.81375 DYNA INTERN> 96.86285 115.63925 0.00000 40.44886 37.24975 DYNA EXTERN> -188.18405 -1184.00903 0.00000 -148.59390 0.00000 DYNA PRESS> 0.00000 -224.54250 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 -998.87484 243.95783 -1242.83266 295.46369 DYNA PROP> 21.13067 -996.40405 251.04350 2.47079 -74.01966 DYNA INTERN> 76.39996 113.56462 0.00000 37.68960 32.07607 DYNA EXTERN> -181.71508 -1172.21290 0.00000 -148.63494 0.00000 DYNA PRESS> 0.00000 49.34644 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 -998.91612 242.05573 -1240.97185 293.16001 DYNA PROP> 21.15068 -996.41585 249.05030 2.50026 498.03867 DYNA INTERN> 76.46611 116.85016 0.00000 42.19031 31.30579 DYNA EXTERN> -185.87274 -1172.43374 0.00000 -149.47774 0.00000 DYNA PRESS> 0.00000 -332.02578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.85395 243.47836 -1242.33231 294.88299 AVER PROP> 21.20174 -996.54343 250.41110 2.31052 258.00115 AVER INTERN> 78.49270 112.20391 0.00000 42.95850 36.55258 AVER EXTERN> -181.68185 -1182.02297 0.00000 -148.83517 0.00000 AVER PRESS> 0.00000 -172.00077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1366.00000 0.38780 8.73239 8.97337 10.57603 FLUC PROP> 0.68047 0.07554 8.48672 0.42279 273.57856 FLUC INTERN> 6.30695 7.26445 0.00000 4.24103 4.59981 FLUC EXTERN> 6.50790 6.87300 0.00000 1.75444 0.00000 FLUC PRESS> 0.00000 182.38571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25407598E-04 1.25407598E-04 E AT STEP 0 : -996.60620 -996.60620 CORR. COEFFICIENT : 0.47924224 0.47924224 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91612 242.05573 -1240.97185 293.16001 DYNA PROP> 21.15068 -997.61626 249.05030 1.29986 498.03867 DYNA INTERN> 76.46611 116.85016 0.00000 42.19031 31.30579 DYNA EXTERN> -185.87274 -1172.43374 0.00000 -149.47774 0.00000 DYNA PRESS> 0.00000 -332.02578 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 -998.11960 230.99341 -1229.11301 279.76214 DYNA PROP> 22.63004 -996.45392 238.70469 1.66568 327.23035 DYNA INTERN> 85.57447 117.01306 0.00000 39.23396 39.24399 DYNA EXTERN> -178.45231 -1183.76019 0.00000 -147.96599 0.00000 DYNA PRESS> 0.00000 -218.15356 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 -998.68366 238.97244 -1237.65611 289.42576 DYNA PROP> 21.78190 -996.52404 246.27537 2.15962 236.26713 DYNA INTERN> 82.52610 112.72649 0.00000 43.63326 35.03084 DYNA EXTERN> -180.65509 -1181.48382 0.00000 -149.43389 0.00000 DYNA PRESS> 0.00000 -157.51142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68366 238.97244 -1237.65611 289.42576 DYNA PROP> 21.78190 -997.33013 246.27537 1.35353 236.26713 DYNA INTERN> 82.52610 112.72649 0.00000 43.63326 35.03084 DYNA EXTERN> -180.65509 -1181.48382 0.00000 -149.43389 0.00000 DYNA PRESS> 0.00000 -157.51142 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 -999.08980 242.22435 -1241.31415 293.36423 DYNA PROP> 20.00377 -996.52686 248.69366 2.56295 -96.59284 DYNA INTERN> 64.01826 120.83591 0.00000 48.88996 40.70501 DYNA EXTERN> -180.78096 -1187.49651 0.00000 -147.48581 0.00000 DYNA PRESS> 0.00000 64.39523 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 -998.51379 238.99313 -1237.50692 289.45082 DYNA PROP> 21.15728 -996.65763 246.02983 1.85616 398.36927 DYNA INTERN> 78.45394 121.09879 0.00000 44.05062 37.66482 DYNA EXTERN> -182.91922 -1186.62627 0.00000 -149.22962 0.00000 DYNA PRESS> 0.00000 -265.57951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51379 238.99313 -1237.50692 289.45082 DYNA PROP> 21.15728 -997.89232 246.02983 0.62147 398.36927 DYNA INTERN> 78.45394 121.09879 0.00000 44.05062 37.66482 DYNA EXTERN> -182.91922 -1186.62627 0.00000 -149.22962 0.00000 DYNA PRESS> 0.00000 -265.57951 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 -998.84367 242.88901 -1241.73269 294.16922 DYNA PROP> 20.43398 -996.51860 249.33067 2.32508 575.10465 DYNA INTERN> 81.01776 111.55885 0.00000 44.00742 30.92945 DYNA EXTERN> -187.85000 -1169.03878 0.00000 -152.35739 0.00000 DYNA PRESS> 0.00000 -383.40310 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 -998.68020 254.00585 -1252.68605 307.63312 DYNA PROP> 21.03782 -996.54309 260.80311 2.13711 578.68593 DYNA INTERN> 81.16169 96.33633 0.00000 51.62277 33.92772 DYNA EXTERN> -184.13434 -1182.07687 0.00000 -149.52335 0.00000 DYNA PRESS> 0.00000 -385.79062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68020 254.00585 -1252.68605 307.63312 DYNA PROP> 21.03782 -995.59596 260.80311 3.08424 578.68593 DYNA INTERN> 81.16169 96.33633 0.00000 51.62277 33.92772 DYNA EXTERN> -184.13434 -1182.07687 0.00000 -149.52335 0.00000 DYNA PRESS> 0.00000 -385.79062 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 -998.36532 234.35328 -1232.71861 283.83138 DYNA PROP> 21.65063 -996.50227 241.40352 1.86306 332.60465 DYNA INTERN> 87.42191 108.33406 0.00000 44.88104 35.68441 DYNA EXTERN> -182.78727 -1178.32312 0.00000 -147.92964 0.00000 DYNA PRESS> 0.00000 -221.73643 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 -998.42491 249.60640 -1248.03131 302.30483 DYNA PROP> 21.43468 -996.34491 256.58523 2.08000 388.20685 DYNA INTERN> 74.99838 114.74949 0.00000 41.05698 37.01725 DYNA EXTERN> -175.96908 -1191.77241 0.00000 -148.11193 0.00000 DYNA PRESS> 0.00000 -258.80457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42491 249.60640 -1248.03131 302.30483 DYNA PROP> 21.43468 -994.67120 256.58523 3.75371 388.20685 DYNA INTERN> 74.99838 114.74949 0.00000 41.05698 37.01725 DYNA EXTERN> -175.96908 -1191.77241 0.00000 -148.11193 0.00000 DYNA PRESS> 0.00000 -258.80457 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 -999.09758 249.98517 -1249.08275 302.76356 DYNA PROP> 20.27199 -996.42070 256.23376 2.67688 397.99884 DYNA INTERN> 83.54284 101.94088 0.00000 54.92420 28.39136 DYNA EXTERN> -185.10444 -1185.28177 0.00000 -147.49581 0.00000 DYNA PRESS> 0.00000 -265.33256 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 -998.66970 259.77185 -1258.44155 314.61647 DYNA PROP> 20.83194 -996.39085 266.39036 2.27885 641.32458 DYNA INTERN> 79.73390 105.28296 0.00000 45.75293 35.09593 DYNA EXTERN> -196.64250 -1179.94607 0.00000 -147.71871 0.00000 DYNA PRESS> 0.00000 -427.54972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.74296 244.60224 -1243.34520 296.24416 AVER PROP> 20.97263 -996.47599 251.40263 2.26697 246.40864 AVER INTERN> 77.22162 112.97832 0.00000 44.63612 34.98156 AVER EXTERN> -182.06229 -1182.46690 0.00000 -148.63364 0.00000 AVER PRESS> 0.00000 -164.27243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1368.00000 0.38032 9.06253 9.28583 10.97586 FLUC PROP> 0.67455 0.08248 8.86387 0.40947 263.56211 FLUC INTERN> 6.22935 6.81921 0.00000 4.67896 4.03236 FLUC EXTERN> 6.78483 6.18411 0.00000 1.42067 0.00000 FLUC PRESS> 0.00000 175.70807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.74242441E-05 6.74242441E-05 E AT STEP 0 : -996.50973 -996.50973 CORR. COEFFICIENT : 0.23597601 0.23597601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66970 259.77185 -1258.44155 314.61647 DYNA PROP> 20.83194 -997.09380 266.39036 1.57590 641.32458 DYNA INTERN> 79.73390 105.28296 0.00000 45.75293 35.09593 DYNA EXTERN> -196.64250 -1179.94607 0.00000 -147.71871 0.00000 DYNA PRESS> 0.00000 -427.54972 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 -998.47349 236.00972 -1234.48321 285.83753 DYNA PROP> 21.26775 -996.54804 243.11368 1.92545 258.18117 DYNA INTERN> 78.05624 114.35577 0.00000 38.16391 37.97042 DYNA EXTERN> -179.73979 -1170.75438 0.00000 -152.53539 0.00000 DYNA PRESS> 0.00000 -172.12078 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 -999.13779 250.64728 -1249.78507 303.56546 DYNA PROP> 20.42422 -996.39323 257.05640 2.74456 226.86695 DYNA INTERN> 76.67530 103.16233 0.00000 35.30306 41.65039 DYNA EXTERN> -175.61511 -1181.14579 0.00000 -149.81524 0.00000 DYNA PRESS> 0.00000 -151.24464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.13779 250.64728 -1249.78507 303.56546 DYNA PROP> 20.42422 -997.66100 257.05640 1.47679 226.86695 DYNA INTERN> 76.67530 103.16233 0.00000 35.30306 41.65039 DYNA EXTERN> -175.61511 -1181.14579 0.00000 -149.81524 0.00000 DYNA PRESS> 0.00000 -151.24464 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 -998.65717 238.38986 -1237.04703 288.72019 DYNA PROP> 20.98959 -996.51638 245.26621 2.14079 111.24756 DYNA INTERN> 78.19726 110.72215 0.00000 37.58572 43.54885 DYNA EXTERN> -174.92406 -1181.07010 0.00000 -151.10685 0.00000 DYNA PRESS> 0.00000 -74.16504 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 -997.80312 215.70083 -1213.50394 261.24090 DYNA PROP> 22.61397 -996.54403 223.50796 1.25909 34.16891 DYNA INTERN> 80.27047 130.83616 0.00000 44.98074 36.37570 DYNA EXTERN> -174.13095 -1181.83989 0.00000 -149.99618 0.00000 DYNA PRESS> 0.00000 -22.77927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80312 215.70083 -1213.50394 261.24090 DYNA PROP> 22.61397 -992.57531 223.50796 5.22781 34.16891 DYNA INTERN> 80.27047 130.83616 0.00000 44.98074 36.37570 DYNA EXTERN> -174.13095 -1181.83989 0.00000 -149.99618 0.00000 DYNA PRESS> 0.00000 -22.77927 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 -998.75492 230.47663 -1229.23155 279.13625 DYNA PROP> 20.88599 -996.30887 237.07926 2.44605 57.30493 DYNA INTERN> 75.99021 114.00885 0.00000 57.71250 36.51369 DYNA EXTERN> -182.12323 -1183.49524 0.00000 -147.83834 0.00000 DYNA PRESS> 0.00000 -38.20329 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 -998.63797 235.81876 -1234.45673 285.60626 DYNA PROP> 21.29096 -996.42364 242.65317 2.21432 428.15857 DYNA INTERN> 84.54073 111.51991 0.00000 35.21585 40.71797 DYNA EXTERN> -179.14855 -1176.92548 0.00000 -150.37717 0.00000 DYNA PRESS> 0.00000 -285.43904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.63797 235.81876 -1234.45673 285.60626 DYNA PROP> 21.29096 -999.21701 242.65317 -0.57904 428.15857 DYNA INTERN> 84.54073 111.51991 0.00000 35.21585 40.71797 DYNA EXTERN> -179.14855 -1176.92548 0.00000 -150.37717 0.00000 DYNA PRESS> 0.00000 -285.43904 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 -998.75325 239.86125 -1238.61450 290.50222 DYNA PROP> 21.22945 -996.46105 246.69419 2.29220 413.76763 DYNA INTERN> 86.42626 104.25417 0.00000 51.36398 32.24174 DYNA EXTERN> -170.23982 -1192.87436 0.00000 -149.78647 0.00000 DYNA PRESS> 0.00000 -275.84508 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 -997.97862 233.18625 -1231.16487 282.41795 DYNA PROP> 21.59763 -996.29613 240.54374 1.68249 -1.80432 DYNA INTERN> 79.20591 104.64675 0.00000 47.20125 43.75126 DYNA EXTERN> -173.46393 -1186.02373 0.00000 -146.48237 0.00000 DYNA PRESS> 0.00000 1.20288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97862 233.18625 -1231.16487 282.41795 DYNA PROP> 21.59763 -993.93869 240.54374 4.03993 -1.80432 DYNA INTERN> 79.20591 104.64675 0.00000 47.20125 43.75126 DYNA EXTERN> -173.46393 -1186.02373 0.00000 -146.48237 0.00000 DYNA PRESS> 0.00000 1.20288 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 -998.64234 241.08406 -1239.72641 291.98320 DYNA PROP> 21.07522 -996.34377 247.94208 2.29858 60.53427 DYNA INTERN> 80.70353 112.02640 0.00000 39.82279 33.93492 DYNA EXTERN> -161.69116 -1195.73572 0.00000 -148.78716 0.00000 DYNA PRESS> 0.00000 -40.35618 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 -999.00924 249.19924 -1248.20848 301.81170 DYNA PROP> 20.67166 -996.39719 255.77491 2.61205 512.16320 DYNA INTERN> 79.87900 107.45920 0.00000 39.30579 35.22353 DYNA EXTERN> -183.72845 -1177.03913 0.00000 -149.30841 0.00000 DYNA PRESS> 0.00000 -341.44213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70188 244.66762 -1243.36950 296.32334 AVER PROP> 21.10976 -996.42888 251.48550 2.27300 264.54040 AVER INTERN> 77.84909 112.95630 0.00000 41.53338 35.02835 AVER EXTERN> -180.10197 -1180.84090 0.00000 -149.79375 0.00000 AVER PRESS> 0.00000 -176.36027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1370.00000 0.35107 8.59181 8.78374 10.40577 FLUC PROP> 0.61309 0.07821 8.39806 0.37495 270.53184 FLUC INTERN> 5.96312 7.00969 0.00000 5.54572 4.42594 FLUC EXTERN> 6.81393 6.68510 0.00000 1.63657 0.00000 FLUC PRESS> 0.00000 180.35456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58274678E-04 1.58274678E-04 E AT STEP 0 : -996.50810 -996.50810 CORR. COEFFICIENT : 0.58423109 0.58423109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00924 249.19924 -1248.20848 301.81170 DYNA PROP> 20.67166 -996.70395 255.77491 2.30529 512.16320 DYNA INTERN> 79.87900 107.45920 0.00000 39.30579 35.22353 DYNA EXTERN> -183.72845 -1177.03913 0.00000 -149.30841 0.00000 DYNA PRESS> 0.00000 -341.44213 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 -998.43249 238.80894 -1237.24143 289.22774 DYNA PROP> 21.55855 -996.49142 245.96683 1.94107 400.08056 DYNA INTERN> 86.63350 113.11377 0.00000 46.07739 26.39131 DYNA EXTERN> -178.52288 -1181.87845 0.00000 -149.05607 0.00000 DYNA PRESS> 0.00000 -266.72038 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 -999.26741 249.78676 -1249.05417 302.52326 DYNA PROP> 20.66448 -996.49065 256.08542 2.77676 333.44458 DYNA INTERN> 81.01652 109.96602 0.00000 45.93513 33.26090 DYNA EXTERN> -194.91317 -1175.13590 0.00000 -149.18366 0.00000 DYNA PRESS> 0.00000 -222.29639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26741 249.78676 -1249.05417 302.52326 DYNA PROP> 20.66448 -996.08767 256.08542 3.17974 333.44458 DYNA INTERN> 81.01652 109.96602 0.00000 45.93513 33.26090 DYNA EXTERN> -194.91317 -1175.13590 0.00000 -149.18366 0.00000 DYNA PRESS> 0.00000 -222.29639 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 -998.87109 245.37560 -1244.24669 297.18079 DYNA PROP> 20.71933 -996.51842 251.79009 2.35267 306.01347 DYNA INTERN> 68.26079 111.69336 0.00000 45.61779 35.82857 DYNA EXTERN> -183.23932 -1173.13555 0.00000 -149.27232 0.00000 DYNA PRESS> 0.00000 -204.00898 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 -999.17971 252.55344 -1251.73315 305.87406 DYNA PROP> 20.47160 -996.52500 258.85526 2.65471 137.81084 DYNA INTERN> 75.21152 100.35129 0.00000 44.32246 37.80525 DYNA EXTERN> -174.50721 -1186.81318 0.00000 -148.10329 0.00000 DYNA PRESS> 0.00000 -91.87389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.17971 252.55344 -1251.73315 305.87406 DYNA PROP> 20.47160 -997.16327 258.85526 2.01643 137.81084 DYNA INTERN> 75.21152 100.35129 0.00000 44.32246 37.80525 DYNA EXTERN> -174.50721 -1186.81318 0.00000 -148.10329 0.00000 DYNA PRESS> 0.00000 -91.87389 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 -998.57127 249.73988 -1248.31115 302.46648 DYNA PROP> 21.34947 -996.56407 256.64926 2.00720 372.19580 DYNA INTERN> 87.47189 104.16433 0.00000 38.49041 37.41063 DYNA EXTERN> -178.18486 -1187.52052 0.00000 -150.14302 0.00000 DYNA PRESS> 0.00000 -248.13053 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 -998.80788 252.76046 -1251.56834 306.12479 DYNA PROP> 20.78924 -996.51991 259.42380 2.28797 248.74449 DYNA INTERN> 77.30374 113.93947 0.00000 32.95924 38.74043 DYNA EXTERN> -181.34442 -1183.77339 0.00000 -149.39341 0.00000 DYNA PRESS> 0.00000 -165.82966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80788 252.76046 -1251.56834 306.12479 DYNA PROP> 20.78924 -1000.15379 259.42380 -1.34591 248.74449 DYNA INTERN> 77.30374 113.93947 0.00000 32.95924 38.74043 DYNA EXTERN> -181.34442 -1183.77339 0.00000 -149.39341 0.00000 DYNA PRESS> 0.00000 -165.82966 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 -997.90329 233.34492 -1231.24821 282.61013 DYNA PROP> 22.00155 -996.48843 240.75049 1.41486 -20.63778 DYNA INTERN> 82.88094 107.29585 0.00000 48.25352 38.22431 DYNA EXTERN> -167.07961 -1194.10342 0.00000 -146.71981 0.00000 DYNA PRESS> 0.00000 13.75852 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 -998.19788 240.21453 -1238.41241 290.93008 DYNA PROP> 21.43845 -996.46904 247.18690 1.72885 134.60557 DYNA INTERN> 82.47979 119.33331 0.00000 40.55948 30.35729 DYNA EXTERN> -172.65193 -1191.57151 0.00000 -146.91884 0.00000 DYNA PRESS> 0.00000 -89.73705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19788 240.21453 -1238.41241 290.93008 DYNA PROP> 21.43845 -996.54451 247.18690 1.65338 134.60557 DYNA INTERN> 82.47979 119.33331 0.00000 40.55948 30.35729 DYNA EXTERN> -172.65193 -1191.57151 0.00000 -146.91884 0.00000 DYNA PRESS> 0.00000 -89.73705 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 -998.28687 238.64228 -1236.92915 289.02589 DYNA PROP> 20.99390 -996.42259 245.49431 1.86428 572.23873 DYNA INTERN> 80.42430 120.04209 0.00000 41.61424 34.40042 DYNA EXTERN> -186.71747 -1180.89540 0.00000 -145.79733 0.00000 DYNA PRESS> 0.00000 -381.49249 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 -998.37919 249.56706 -1247.94625 302.25718 DYNA PROP> 20.98285 -996.46462 256.20694 1.91458 -35.56249 DYNA INTERN> 74.04406 103.91330 0.00000 45.06303 36.45061 DYNA EXTERN> -190.78875 -1167.51745 0.00000 -149.11104 0.00000 DYNA PRESS> 0.00000 23.70832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70198 244.42942 -1243.13139 296.03484 AVER PROP> 20.84345 -996.47679 251.10543 2.22518 244.92186 AVER INTERN> 77.52624 113.08583 0.00000 43.16459 34.91412 AVER EXTERN> -181.08531 -1182.76089 0.00000 -147.97596 0.00000 AVER PRESS> 0.00000 -163.28124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1372.00000 0.40398 8.25566 8.50650 9.99864 FLUC PROP> 0.70056 0.08341 8.01865 0.43534 254.15120 FLUC INTERN> 6.22757 7.49375 0.00000 4.30594 4.02945 FLUC EXTERN> 7.38255 6.70203 0.00000 1.30762 0.00000 FLUC PRESS> 0.00000 169.43414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31639194E-04 1.31639194E-04 E AT STEP 0 : -996.54268 -996.54268 CORR. COEFFICIENT : 0.45557346 0.45557346 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37919 249.56706 -1247.94625 302.25718 DYNA PROP> 20.98285 -995.82213 256.20694 2.55707 -35.56249 DYNA INTERN> 74.04406 103.91330 0.00000 45.06303 36.45061 DYNA EXTERN> -190.78875 -1167.51745 0.00000 -149.11104 0.00000 DYNA PRESS> 0.00000 23.70832 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 -998.38149 239.86026 -1238.24176 290.50102 DYNA PROP> 21.10052 -996.50812 246.67126 1.87337 522.67825 DYNA INTERN> 84.59968 108.20205 0.00000 34.51951 40.73546 DYNA EXTERN> -182.51197 -1176.37027 0.00000 -147.41623 0.00000 DYNA PRESS> 0.00000 -348.45216 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 -998.25258 242.93010 -1241.18268 294.21898 DYNA PROP> 20.66336 -996.39382 249.60515 1.85876 337.06258 DYNA INTERN> 80.11001 118.62663 0.00000 38.04757 38.12752 DYNA EXTERN> -190.33415 -1179.97638 0.00000 -145.78389 0.00000 DYNA PRESS> 0.00000 -224.70839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25258 242.93010 -1241.18268 294.21898 DYNA PROP> 20.66336 -995.25641 249.60515 2.99618 337.06258 DYNA INTERN> 80.11001 118.62663 0.00000 38.04757 38.12752 DYNA EXTERN> -190.33415 -1179.97638 0.00000 -145.78389 0.00000 DYNA PRESS> 0.00000 -224.70839 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 -999.04156 246.69539 -1245.73695 298.77922 DYNA PROP> 19.47760 -996.17782 252.46522 2.86374 401.18285 DYNA INTERN> 75.41660 117.04070 0.00000 43.39312 38.72355 DYNA EXTERN> -187.77420 -1192.10512 0.00000 -140.43159 0.00000 DYNA PRESS> 0.00000 -267.45523 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 -998.87168 238.44645 -1237.31813 288.78871 DYNA PROP> 20.33242 -996.37401 244.81519 2.49767 776.71652 DYNA INTERN> 74.81237 121.77178 0.00000 40.63237 40.31425 DYNA EXTERN> -189.76197 -1177.91520 0.00000 -147.17173 0.00000 DYNA PRESS> 0.00000 -517.81101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.87168 238.44645 -1237.31813 288.78871 DYNA PROP> 20.33242 -996.56691 244.81519 2.30477 776.71652 DYNA INTERN> 74.81237 121.77178 0.00000 40.63237 40.31425 DYNA EXTERN> -189.76197 -1177.91520 0.00000 -147.17173 0.00000 DYNA PRESS> 0.00000 -517.81101 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 -998.39875 239.21426 -1237.61301 289.71863 DYNA PROP> 21.18280 -996.37726 245.96699 2.02149 169.72795 DYNA INTERN> 76.47044 123.32425 0.00000 45.55856 34.94951 DYNA EXTERN> -181.06957 -1189.82583 0.00000 -147.02037 0.00000 DYNA PRESS> 0.00000 -113.15197 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 -998.23570 237.58694 -1235.82264 287.74774 DYNA PROP> 21.27586 -996.42261 244.84895 1.81309 404.10532 DYNA INTERN> 87.13235 107.07651 0.00000 32.44819 42.77311 DYNA EXTERN> -170.31575 -1187.83973 0.00000 -147.09731 0.00000 DYNA PRESS> 0.00000 -269.40355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23570 237.58694 -1235.82264 287.74774 DYNA PROP> 21.27586 -994.21170 244.84895 4.02399 404.10532 DYNA INTERN> 87.13235 107.07651 0.00000 32.44819 42.77311 DYNA EXTERN> -170.31575 -1187.83973 0.00000 -147.09731 0.00000 DYNA PRESS> 0.00000 -269.40355 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 -998.33827 237.82172 -1236.15999 288.03209 DYNA PROP> 21.12575 -996.38528 244.88918 1.95299 -33.82909 DYNA INTERN> 76.40598 108.80481 0.00000 45.11155 39.01146 DYNA EXTERN> -170.48638 -1185.51973 0.00000 -149.48768 0.00000 DYNA PRESS> 0.00000 22.55273 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 -998.29547 233.68089 -1231.97636 283.01702 DYNA PROP> 21.51593 -996.35292 240.85503 1.94255 -57.55452 DYNA INTERN> 81.68833 108.21038 0.00000 43.01081 34.80699 DYNA EXTERN> -175.35425 -1176.57525 0.00000 -147.76337 0.00000 DYNA PRESS> 0.00000 38.36968 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> 686800 1373.60000 -998.29547 233.68089 -1231.97636 283.01702 DYNA PROP> 21.51593 -995.82410 240.85503 2.47137 -57.55452 DYNA INTERN> 81.68833 108.21038 0.00000 43.01081 34.80699 DYNA EXTERN> -175.35425 -1176.57525 0.00000 -147.76337 0.00000 DYNA PRESS> 0.00000 38.36968 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 -998.50212 241.43403 -1239.93615 292.40705 DYNA PROP> 21.25975 -996.39772 248.55131 2.10439 203.35536 DYNA INTERN> 83.74514 109.31582 0.00000 44.70442 29.15075 DYNA EXTERN> -162.45927 -1199.12059 0.00000 -145.27241 0.00000 DYNA PRESS> 0.00000 -135.57024 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 -999.08360 246.78414 -1245.86774 298.88671 DYNA PROP> 20.60425 -996.27102 253.22852 2.81258 292.02695 DYNA INTERN> 84.06288 113.55272 0.00000 40.00892 28.23020 DYNA EXTERN> -176.25289 -1188.93926 0.00000 -146.53030 0.00000 DYNA PRESS> 0.00000 -194.68463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.59028 243.66082 -1242.25110 295.10398 AVER PROP> 20.80973 -996.36676 250.33120 2.22353 252.23345 AVER INTERN> 78.33595 112.52296 0.00000 42.58387 36.60012 AVER EXTERN> -181.58065 -1184.08021 0.00000 -146.63314 0.00000 AVER PRESS> 0.00000 -168.15563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1374.00000 0.36924 8.03375 8.27413 9.72988 FLUC PROP> 0.65554 0.06719 7.83314 0.39684 239.49283 FLUC INTERN> 5.69633 6.81618 0.00000 5.31378 4.23602 FLUC EXTERN> 6.37310 7.29335 0.00000 2.52613 0.00000 FLUC PRESS> 0.00000 159.66189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.39929146E-05 4.39929146E-05 E AT STEP 0 : -996.38877 -996.38877 CORR. COEFFICIENT : 0.18900359 0.18900359 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08360 246.78414 -1245.86774 298.88671 DYNA PROP> 20.60425 -997.28563 253.22852 1.79798 292.02695 DYNA INTERN> 84.06288 113.55272 0.00000 40.00892 28.23020 DYNA EXTERN> -176.25289 -1188.93926 0.00000 -146.53030 0.00000 DYNA PRESS> 0.00000 -194.68463 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 -998.89154 245.54376 -1244.43530 297.38445 DYNA PROP> 20.69072 -996.36352 252.31345 2.52802 575.17071 DYNA INTERN> 84.18183 115.03132 0.00000 40.05343 35.02304 DYNA EXTERN> -182.57614 -1189.48952 0.00000 -146.65925 0.00000 DYNA PRESS> 0.00000 -383.44714 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 -999.33802 268.81456 -1268.15258 325.56833 DYNA PROP> 20.53493 -996.29290 275.14393 3.04512 447.92852 DYNA INTERN> 78.85383 100.29750 0.00000 36.94317 32.80300 DYNA EXTERN> -185.21834 -1187.95468 0.00000 -143.87706 0.00000 DYNA PRESS> 0.00000 -298.61901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.33802 268.81456 -1268.15258 325.56833 DYNA PROP> 20.53493 -995.66655 275.14393 3.67147 447.92852 DYNA INTERN> 78.85383 100.29750 0.00000 36.94317 32.80300 DYNA EXTERN> -185.21834 -1187.95468 0.00000 -143.87706 0.00000 DYNA PRESS> 0.00000 -298.61901 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 -998.99479 259.98466 -1258.97945 314.87421 DYNA PROP> 20.41952 -996.39681 266.57761 2.59798 29.47096 DYNA INTERN> 79.30867 104.42561 0.00000 38.48864 31.60415 DYNA EXTERN> -185.97070 -1181.23312 0.00000 -145.60270 0.00000 DYNA PRESS> 0.00000 -19.64731 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 -998.30458 227.96053 -1226.26511 276.08895 DYNA PROP> 21.87232 -996.42638 235.27871 1.87819 33.82103 DYNA INTERN> 69.75979 135.40625 0.00000 40.80727 32.60028 DYNA EXTERN> -168.95615 -1192.34755 0.00000 -143.53501 0.00000 DYNA PRESS> 0.00000 -22.54735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.30458 227.96053 -1226.26511 276.08895 DYNA PROP> 21.87232 -994.46292 235.27871 3.84165 33.82103 DYNA INTERN> 69.75979 135.40625 0.00000 40.80727 32.60028 DYNA EXTERN> -168.95615 -1192.34755 0.00000 -143.53501 0.00000 DYNA PRESS> 0.00000 -22.54735 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 -998.89432 236.43636 -1235.33069 286.35425 DYNA PROP> 21.27941 -996.39195 243.14849 2.50237 270.27738 DYNA INTERN> 80.81557 103.82811 0.00000 41.91956 31.59704 DYNA EXTERN> -179.35369 -1166.16330 0.00000 -147.97398 0.00000 DYNA PRESS> 0.00000 -180.18492 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 -998.93900 232.91346 -1231.85246 282.08757 DYNA PROP> 20.81413 -996.33134 239.44978 2.60766 1074.44166 DYNA INTERN> 89.79172 98.15422 0.00000 40.30203 38.93523 DYNA EXTERN> -176.57725 -1172.66025 0.00000 -149.79817 0.00000 DYNA PRESS> 0.00000 -716.29444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.93900 232.91346 -1231.85246 282.08757 DYNA PROP> 20.81413 -997.65382 239.44978 1.28519 1074.44166 DYNA INTERN> 89.79172 98.15422 0.00000 40.30203 38.93523 DYNA EXTERN> -176.57725 -1172.66025 0.00000 -149.79817 0.00000 DYNA PRESS> 0.00000 -716.29444 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 -998.61130 250.83403 -1249.44533 303.79164 DYNA PROP> 21.26754 -996.40707 257.72846 2.20423 488.63618 DYNA INTERN> 77.05473 116.34073 0.00000 37.66585 32.32460 DYNA EXTERN> -185.76446 -1175.06169 0.00000 -152.00509 0.00000 DYNA PRESS> 0.00000 -325.75746 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 -998.23892 237.29278 -1235.53170 287.39148 DYNA PROP> 22.09056 -996.32864 244.70052 1.91028 4.00813 DYNA INTERN> 92.45137 102.70366 0.00000 39.95150 33.68942 DYNA EXTERN> -162.32065 -1192.75312 0.00000 -149.25388 0.00000 DYNA PRESS> 0.00000 -2.67209 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> 687800 1375.60000 -998.23892 237.29278 -1235.53170 287.39148 DYNA PROP> 22.09056 -994.64424 244.70052 3.59468 4.00813 DYNA INTERN> 92.45137 102.70366 0.00000 39.95150 33.68942 DYNA EXTERN> -162.32065 -1192.75312 0.00000 -149.25388 0.00000 DYNA PRESS> 0.00000 -2.67209 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 -998.98346 255.64937 -1254.63283 309.62363 DYNA PROP> 20.60887 -996.26012 262.32356 2.72334 144.86337 DYNA INTERN> 67.88099 111.70308 0.00000 37.66098 46.32280 DYNA EXTERN> -184.32866 -1185.38464 0.00000 -148.48738 0.00000 DYNA PRESS> 0.00000 -96.57558 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 -998.69955 245.46845 -1244.16800 297.29324 DYNA PROP> 21.83515 -996.34418 252.65184 2.35537 57.85033 DYNA INTERN> 75.75880 113.40978 0.00000 47.35992 40.28835 DYNA EXTERN> -191.85552 -1180.10739 0.00000 -149.02193 0.00000 DYNA PRESS> 0.00000 -38.56689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.66538 244.19708 -1242.86246 295.75345 AVER PROP> 21.29483 -996.35320 251.13576 2.31218 261.30214 AVER INTERN> 79.58491 110.19577 0.00000 39.25787 36.86686 AVER EXTERN> -179.68813 -1181.54208 0.00000 -147.53767 0.00000 AVER PRESS> 0.00000 -174.20143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1376.00000 0.34496 8.45028 8.66915 10.23436 FLUC PROP> 0.59629 0.05312 8.26413 0.37373 278.76983 FLUC INTERN> 5.81741 7.42632 0.00000 4.04513 4.44942 FLUC EXTERN> 6.35760 8.10737 0.00000 2.72364 0.00000 FLUC PRESS> 0.00000 185.84655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.12366599E-06 8.12366599E-06 E AT STEP 0 : -996.35727 -996.35727 CORR. COEFFICIENT : 4.41499903E-02 4.41499903E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69955 245.46845 -1244.16800 297.29324 DYNA PROP> 21.83515 -997.68098 252.65184 1.01857 57.85033 DYNA INTERN> 75.75880 113.40978 0.00000 47.35992 40.28835 DYNA EXTERN> -191.85552 -1180.10739 0.00000 -149.02193 0.00000 DYNA PRESS> 0.00000 -38.56689 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 -998.75721 255.15286 -1253.91007 309.02229 DYNA PROP> 21.08837 -996.19903 262.04256 2.55819 -150.07272 DYNA INTERN> 76.19468 99.83928 0.00000 31.52976 44.98420 DYNA EXTERN> -178.66447 -1185.62944 0.00000 -142.16408 0.00000 DYNA PRESS> 0.00000 100.04848 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 -998.39935 250.61939 -1249.01874 303.53168 DYNA PROP> 21.69587 -996.25681 257.81030 2.14253 619.75310 DYNA INTERN> 87.12458 106.67396 0.00000 34.60898 29.76164 DYNA EXTERN> -175.30941 -1189.10135 0.00000 -142.77714 0.00000 DYNA PRESS> 0.00000 -413.16873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39935 250.61939 -1249.01874 303.53168 DYNA PROP> 21.69587 -997.43680 257.81030 0.96255 619.75310 DYNA INTERN> 87.12458 106.67396 0.00000 34.60898 29.76164 DYNA EXTERN> -175.30941 -1189.10135 0.00000 -142.77714 0.00000 DYNA PRESS> 0.00000 -413.16873 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 -998.56137 243.31855 -1241.87991 294.68944 DYNA PROP> 21.23347 -996.19948 250.26483 2.36188 682.02109 DYNA INTERN> 76.07552 126.58030 0.00000 44.35516 34.63437 DYNA EXTERN> -193.83405 -1182.23717 0.00000 -147.45405 0.00000 DYNA PRESS> 0.00000 -454.68072 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 -998.72521 254.77956 -1253.50477 308.57017 DYNA PROP> 20.54113 -996.21154 261.50317 2.51368 358.86177 DYNA INTERN> 74.90161 116.46844 0.00000 38.56885 33.65018 DYNA EXTERN> -190.91585 -1177.46904 0.00000 -148.70896 0.00000 DYNA PRESS> 0.00000 -239.24118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99228 OLD TEMPERATURE - 308.5702 NEW TEMPERATURE - 303.8266 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8527198 VELOCITY : -7.97492145E-15 -3.78234586E-15 2.48261472E-03 ANGULAR MOMENTUM : -521.77804 9.6834289 -8.32248810E-10 KINETIC ENERGY : 1.08388064E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.46001 250.04476 -1253.50477 302.83574 DYNA PROP> 20.54113 -1001.21952 256.76768 2.24049 358.47496 DYNA INTERN> 74.90161 116.46844 0.00000 38.56885 33.65018 DYNA EXTERN> -190.91585 -1177.46904 0.00000 -148.70896 0.00000 DYNA PRESS> 0.00000 -238.98331 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 -1004.08011 251.91917 -1255.99929 305.10589 DYNA PROP> 20.03545 -1001.03947 258.11068 3.04064 -250.91229 DYNA INTERN> 78.90948 96.47489 0.00000 39.47657 34.59893 DYNA EXTERN> -188.34570 -1170.60971 0.00000 -146.50375 0.00000 DYNA PRESS> 0.00000 167.27486 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 -1003.89835 247.41938 -1251.31774 299.65607 DYNA PROP> 20.68965 -1001.07653 254.01973 2.82182 -45.98802 DYNA INTERN> 71.74455 111.05359 0.00000 36.01680 36.97260 DYNA EXTERN> -177.24765 -1185.09846 0.00000 -144.75916 0.00000 DYNA PRESS> 0.00000 30.65868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03804 OLD TEMPERATURE - 299.6561 NEW TEMPERATURE - 322.8866 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8633243 VELOCITY : -8.94045753E-15 1.38425071E-14 -3.23141841E-03 ANGULAR MOMENTUM : 4.1026707 -57.277853 8.73263516E-11 KINETIC ENERGY : 1.83632353E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.74464 266.57310 -1251.31774 322.85364 DYNA PROP> 20.68965 -982.54513 273.17914 2.19951 -43.70039 DYNA INTERN> 71.74455 111.05359 0.00000 36.01680 36.97260 DYNA EXTERN> -177.24765 -1185.09846 0.00000 -144.75916 0.00000 DYNA PRESS> 0.00000 29.13359 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 -984.50731 263.17144 -1247.67875 318.73379 DYNA PROP> 21.41316 -981.57641 270.27547 2.93090 80.41536 DYNA INTERN> 73.55352 105.62795 0.00000 36.41454 32.77865 DYNA EXTERN> -165.88379 -1183.16945 0.00000 -147.00017 0.00000 DYNA PRESS> 0.00000 -53.61024 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 -984.26480 259.51508 -1243.77988 314.30548 DYNA PROP> 21.75830 -981.67350 266.72121 2.59130 365.52206 DYNA INTERN> 78.16213 97.72390 0.00000 41.37980 37.05952 DYNA EXTERN> -182.85981 -1166.95080 0.00000 -148.29461 0.00000 DYNA PRESS> 0.00000 -243.68138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98472 OLD TEMPERATURE - 314.3055 NEW TEMPERATURE - 304.7726 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8865087 VELOCITY : 9.79803842E-16 -9.00005384E-15 -5.19703759E-03 ANGULAR MOMENTUM : 26.264914 -64.665632 -1.15784195E-10 KINETIC ENERGY : 4.74979127E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.19842 251.58146 -1243.77988 304.69687 DYNA PROP> 21.75830 -989.79727 258.78556 2.40115 364.53085 DYNA INTERN> 78.16213 97.72390 0.00000 41.37980 37.05952 DYNA EXTERN> -182.85981 -1166.95080 0.00000 -148.29461 0.00000 DYNA PRESS> 0.00000 -243.02057 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 -992.43489 249.75250 -1242.18739 302.48177 DYNA PROP> 21.17382 -989.58741 256.54318 2.84748 679.84588 DYNA INTERN> 81.51582 115.95649 0.00000 46.84903 28.77037 DYNA EXTERN> -189.92484 -1179.87372 0.00000 -145.48053 0.00000 DYNA PRESS> 0.00000 -453.23058 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 -992.46042 247.83600 -1240.29642 300.16064 DYNA PROP> 20.76961 -989.57408 254.47050 2.88634 76.76531 DYNA INTERN> 79.66968 112.97800 0.00000 42.13089 45.64129 DYNA EXTERN> -181.51076 -1192.93654 0.00000 -146.26897 0.00000 DYNA PRESS> 0.00000 -51.17687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.33581 246.15362 -1241.48942 298.12307 AVER PROP> 21.52288 -992.95797 253.28698 2.37784 237.38844 AVER INTERN> 81.20009 111.29347 0.00000 40.48434 36.42926 AVER EXTERN> -183.24740 -1181.54691 0.00000 -146.10229 0.00000 AVER PRESS> 0.00000 -158.25896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1378.00000 6.69694 9.45169 9.61916 11.44719 FLUC PROP> 0.70858 6.74063 9.26608 0.42790 301.90492 FLUC INTERN> 6.20750 7.22019 0.00000 4.51385 4.10332 FLUC EXTERN> 7.63785 6.70067 0.00000 1.80395 0.00000 FLUC PRESS> 0.00000 201.26995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33455571E-02 1.33455571E-02 E AT STEP 0 : -999.63742 -999.63742 CORR. COEFFICIENT : 0.57153803 0.57153803 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.46042 247.83600 -1240.29642 300.16064 DYNA PROP> 20.76961 -992.25669 254.47050 0.20373 76.76531 DYNA INTERN> 79.66968 112.97800 0.00000 42.13089 45.64129 DYNA EXTERN> -181.51076 -1192.93654 0.00000 -146.26897 0.00000 DYNA PRESS> 0.00000 -51.17687 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 -991.37946 235.46125 -1226.84071 285.17326 DYNA PROP> 22.49716 -989.67415 243.14919 1.70531 131.92910 DYNA INTERN> 87.67193 111.02677 0.00000 40.11728 33.89870 DYNA EXTERN> -176.36267 -1178.03446 0.00000 -145.15826 0.00000 DYNA PRESS> 0.00000 -87.95273 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 -992.42117 254.49164 -1246.91281 308.22147 DYNA PROP> 20.95757 -989.47815 261.12247 2.94302 647.12174 DYNA INTERN> 70.00087 115.47888 0.00000 39.98448 39.48957 DYNA EXTERN> -187.79497 -1182.46122 0.00000 -141.61042 0.00000 DYNA PRESS> 0.00000 -431.41450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.42117 254.49164 -1246.91281 308.22147 DYNA PROP> 20.95757 -990.23013 261.12247 2.19105 647.12174 DYNA INTERN> 70.00087 115.47888 0.00000 39.98448 39.48957 DYNA EXTERN> -187.79497 -1182.46122 0.00000 -141.61042 0.00000 DYNA PRESS> 0.00000 -431.41450 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 -992.29358 261.18174 -1253.47532 316.32402 DYNA PROP> 20.76017 -989.45463 267.72649 2.83895 200.46557 DYNA INTERN> 78.90485 104.36000 0.00000 39.21370 33.96982 DYNA EXTERN> -186.37595 -1181.32424 0.00000 -142.22351 0.00000 DYNA PRESS> 0.00000 -133.64371 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 -991.20742 240.21932 -1231.42674 290.93589 DYNA PROP> 22.32937 -989.67563 247.79510 1.53178 -229.52444 DYNA INTERN> 81.65164 124.45897 0.00000 29.57131 38.52320 DYNA EXTERN> -184.03301 -1176.28930 0.00000 -145.30956 0.00000 DYNA PRESS> 0.00000 153.01630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689400 1378.80000 -991.20742 240.21932 -1231.42674 290.93589 DYNA PROP> 22.32937 -988.78419 247.79510 2.42322 -229.52444 DYNA INTERN> 81.65164 124.45897 0.00000 29.57131 38.52320 DYNA EXTERN> -184.03301 -1176.28930 0.00000 -145.30956 0.00000 DYNA PRESS> 0.00000 153.01630 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 -992.20463 243.05340 -1235.25803 294.36831 DYNA PROP> 20.65286 -989.71041 249.72227 2.49422 274.58908 DYNA INTERN> 81.76348 119.17801 0.00000 41.75922 34.90844 DYNA EXTERN> -179.22157 -1182.83916 0.00000 -150.80645 0.00000 DYNA PRESS> 0.00000 -183.05939 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 -991.09045 233.16986 -1224.26031 282.39810 DYNA PROP> 22.63597 -989.89525 240.89540 1.19520 246.45224 DYNA INTERN> 91.95740 114.05929 0.00000 40.42054 32.47752 DYNA EXTERN> -178.12981 -1172.55936 0.00000 -152.48589 0.00000 DYNA PRESS> 0.00000 -164.30149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99264 OLD TEMPERATURE - 282.3981 NEW TEMPERATURE - 278.2587 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0477283 VELOCITY : 4.66719964E-15 -2.36377677E-15 -1.69527937E-03 ANGULAR MOMENTUM : 39.934092 -228.13817 -2.90990684E-10 KINETIC ENERGY : 5.05411785E-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> 689600 1379.20000 -994.66506 229.59525 -1224.26031 278.06880 DYNA PROP> 22.63597 -992.09243 237.32000 2.57263 246.08847 DYNA INTERN> 91.95740 114.05929 0.00000 40.42054 32.47752 DYNA EXTERN> -178.12981 -1172.55936 0.00000 -152.48589 0.00000 DYNA PRESS> 0.00000 -164.05898 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 -995.47721 237.76790 -1233.24511 287.96690 DYNA PROP> 21.20924 -993.41451 244.61903 2.06270 608.52865 DYNA INTERN> 85.95416 115.50560 0.00000 40.10760 34.90503 DYNA EXTERN> -182.05852 -1174.53658 0.00000 -153.12242 0.00000 DYNA PRESS> 0.00000 -405.68577 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 -995.41497 239.04470 -1234.45966 289.51327 DYNA PROP> 21.28369 -993.31198 245.98489 2.10298 187.87580 DYNA INTERN> 76.69616 117.49716 0.00000 40.80937 37.07587 DYNA EXTERN> -175.45249 -1179.54817 0.00000 -151.53756 0.00000 DYNA PRESS> 0.00000 -125.25053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41497 239.04470 -1234.45966 289.51327 DYNA PROP> 21.28369 -991.79364 245.98489 3.62133 187.87580 DYNA INTERN> 76.69616 117.49716 0.00000 40.80937 37.07587 DYNA EXTERN> -175.45249 -1179.54817 0.00000 -151.53756 0.00000 DYNA PRESS> 0.00000 -125.25053 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 -995.73550 242.80555 -1238.54106 294.06814 DYNA PROP> 21.13848 -993.24191 249.49487 2.49359 132.00268 DYNA INTERN> 73.64074 113.11412 0.00000 38.50955 40.92464 DYNA EXTERN> -175.46768 -1179.58473 0.00000 -149.67770 0.00000 DYNA PRESS> 0.00000 -88.00178 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 -996.05885 236.86375 -1232.92260 286.87186 DYNA PROP> 20.72153 -993.28533 243.30719 2.77352 182.19448 DYNA INTERN> 79.57878 107.24332 0.00000 34.74884 37.50284 DYNA EXTERN> -177.62783 -1168.41422 0.00000 -145.95433 0.00000 DYNA PRESS> 0.00000 -121.46298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.39657 245.27951 -1238.67609 297.06442 AVER PROP> 21.20473 -991.09585 252.18217 2.30072 258.86662 AVER INTERN> 79.23731 112.19656 0.00000 39.62206 35.27273 AVER EXTERN> -176.82829 -1180.43934 0.00000 -147.73711 0.00000 AVER PRESS> 0.00000 -172.57774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1380.00000 1.82891 8.61319 8.44553 10.43166 FLUC PROP> 0.69378 1.82566 8.42869 0.41012 271.95963 FLUC INTERN> 6.19264 6.99970 0.00000 3.97981 4.10602 FLUC EXTERN> 8.06405 8.45333 0.00000 4.20310 0.00000 FLUC PRESS> 0.00000 181.30642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.41751018E-03 -5.41751018E-03 E AT STEP 0 : -988.38438 -988.38438 CORR. COEFFICIENT : -0.85662010 -0.85662010 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.05885 236.86375 -1232.92260 286.87186 DYNA PROP> 20.72153 -996.60709 243.30719 -0.54824 182.19448 DYNA INTERN> 79.57878 107.24332 0.00000 34.74884 37.50284 DYNA EXTERN> -177.62783 -1168.41422 0.00000 -145.95433 0.00000 DYNA PRESS> 0.00000 -121.46298 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 -995.88189 238.20302 -1234.08491 288.49389 DYNA PROP> 21.20502 -993.30148 244.97734 2.58041 -5.28506 DYNA INTERN> 73.13330 116.69713 0.00000 42.13216 42.69437 DYNA EXTERN> -184.46842 -1178.76774 0.00000 -145.50571 0.00000 DYNA PRESS> 0.00000 3.52337 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 -996.12128 250.93456 -1247.05583 303.91339 DYNA PROP> 20.44624 -993.25485 257.39795 2.86643 677.33399 DYNA INTERN> 79.47420 118.22579 0.00000 38.91843 24.68060 DYNA EXTERN> -187.25408 -1175.21809 0.00000 -145.88268 0.00000 DYNA PRESS> 0.00000 -451.55599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.12128 250.93456 -1247.05583 303.91339 DYNA PROP> 20.44624 -994.97867 257.39795 1.14261 677.33399 DYNA INTERN> 79.47420 118.22579 0.00000 38.91843 24.68060 DYNA EXTERN> -187.25408 -1175.21809 0.00000 -145.88268 0.00000 DYNA PRESS> 0.00000 -451.55599 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 -995.77088 247.83904 -1243.60992 300.16433 DYNA PROP> 21.44091 -993.38738 254.79855 2.38350 134.38139 DYNA INTERN> 83.44757 107.06838 0.00000 39.52382 36.47960 DYNA EXTERN> -181.46434 -1181.34772 0.00000 -147.31724 0.00000 DYNA PRESS> 0.00000 -89.58759 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 -996.21618 251.70529 -1247.92147 304.84684 DYNA PROP> 20.63335 -993.46918 258.29566 2.74700 422.96537 DYNA INTERN> 72.84554 115.77239 0.00000 42.31313 32.98488 DYNA EXTERN> -188.18749 -1171.30812 0.00000 -152.34180 0.00000 DYNA PRESS> 0.00000 -281.97691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.21618 251.70529 -1247.92147 304.84684 DYNA PROP> 20.63335 -995.66042 258.29566 0.55576 422.96537 DYNA INTERN> 72.84554 115.77239 0.00000 42.31313 32.98488 DYNA EXTERN> -188.18749 -1171.30812 0.00000 -152.34180 0.00000 DYNA PRESS> 0.00000 -281.97691 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 -995.30528 241.75332 -1237.05860 292.79375 DYNA PROP> 21.67427 -993.48916 249.03147 1.81612 197.31023 DYNA INTERN> 87.75410 115.49448 0.00000 31.50358 38.09027 DYNA EXTERN> -174.88221 -1183.42100 0.00000 -151.59782 0.00000 DYNA PRESS> 0.00000 -131.54016 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 -996.17464 249.98994 -1246.16458 302.76934 DYNA PROP> 20.00815 -993.30095 256.25836 2.87369 317.00022 DYNA INTERN> 68.18194 106.23883 0.00000 49.04317 36.12738 DYNA EXTERN> -178.33148 -1178.19835 0.00000 -149.22607 0.00000 DYNA PRESS> 0.00000 -211.33348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.17464 249.98994 -1246.16458 302.76934 DYNA PROP> 20.00815 -993.69969 256.25836 2.47496 317.00022 DYNA INTERN> 68.18194 106.23883 0.00000 49.04317 36.12738 DYNA EXTERN> -178.33148 -1178.19835 0.00000 -149.22607 0.00000 DYNA PRESS> 0.00000 -211.33348 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 -995.94387 251.00000 -1246.94387 303.99265 DYNA PROP> 20.36452 -993.27285 257.48118 2.67102 348.89398 DYNA INTERN> 70.95855 126.25927 0.00000 32.58273 33.19947 DYNA EXTERN> -183.12863 -1176.75736 0.00000 -150.05791 0.00000 DYNA PRESS> 0.00000 -232.59599 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 -995.54715 244.35453 -1239.90167 295.94414 DYNA PROP> 20.87428 -993.25302 251.15573 2.29412 325.18737 DYNA INTERN> 72.16478 106.55044 0.00000 39.01820 36.90390 DYNA EXTERN> -169.87934 -1178.08493 0.00000 -146.57471 0.00000 DYNA PRESS> 0.00000 -216.79158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.54715 244.35453 -1239.90167 295.94414 DYNA PROP> 20.87428 -989.50005 251.15573 6.04710 325.18737 DYNA INTERN> 72.16478 106.55044 0.00000 39.01820 36.90390 DYNA EXTERN> -169.87934 -1178.08493 0.00000 -146.57471 0.00000 DYNA PRESS> 0.00000 -216.79158 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 -995.86929 244.40497 -1240.27426 296.00524 DYNA PROP> 20.08409 -993.27855 250.91600 2.59074 -55.43342 DYNA INTERN> 67.83646 125.26457 0.00000 37.32232 38.09056 DYNA EXTERN> -175.73365 -1184.62580 0.00000 -148.42873 0.00000 DYNA PRESS> 0.00000 36.95562 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 -995.95948 248.54099 -1244.50047 301.01448 DYNA PROP> 20.86515 -993.38062 255.13156 2.57886 412.64525 DYNA INTERN> 70.84748 117.14657 0.00000 38.29993 36.68929 DYNA EXTERN> -172.24245 -1187.06974 0.00000 -148.17156 0.00000 DYNA PRESS> 0.00000 -275.09683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.63835 244.01025 -1239.64860 295.52718 AVER PROP> 21.09751 -993.34286 250.89444 2.29549 243.40077 AVER INTERN> 78.33367 111.98219 0.00000 40.56192 34.78806 AVER EXTERN> -176.59680 -1180.65201 0.00000 -148.06564 0.00000 AVER PRESS> 0.00000 -162.26718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1382.00000 0.35129 8.12431 8.34130 9.83957 FLUC PROP> 0.61611 0.07022 7.90631 0.37857 262.62221 FLUC INTERN> 6.24838 6.49067 0.00000 4.18634 4.13267 FLUC EXTERN> 7.66565 6.05628 0.00000 2.58904 0.00000 FLUC PRESS> 0.00000 175.08147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.39405169E-06 -5.39405169E-06 E AT STEP 0 : -993.34016 -993.34016 CORR. COEFFICIENT : -2.21746001E-02 -2.21746001E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.95948 248.54099 -1244.50047 301.01448 DYNA PROP> 20.86515 -993.93217 255.13156 2.02731 412.64525 DYNA INTERN> 70.84748 117.14657 0.00000 38.29993 36.68929 DYNA EXTERN> -172.24245 -1187.06974 0.00000 -148.17156 0.00000 DYNA PRESS> 0.00000 -275.09683 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 -996.04966 238.88944 -1234.93910 289.32524 DYNA PROP> 20.64339 -993.27965 245.29262 2.77000 402.77648 DYNA INTERN> 73.53648 115.24748 0.00000 44.31614 35.26480 DYNA EXTERN> -174.23808 -1178.80655 0.00000 -150.25939 0.00000 DYNA PRESS> 0.00000 -268.51765 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 -995.75110 246.99645 -1242.74755 299.14385 DYNA PROP> 20.88077 -993.46342 253.81270 2.28768 132.55324 DYNA INTERN> 79.72955 107.56250 0.00000 46.34922 26.10539 DYNA EXTERN> -177.03765 -1175.68010 0.00000 -149.77647 0.00000 DYNA PRESS> 0.00000 -88.36882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691200 1382.40000 -995.75110 246.99645 -1242.74755 299.14385 DYNA PROP> 20.88077 -996.78734 253.81270 -1.03624 132.55324 DYNA INTERN> 79.72955 107.56250 0.00000 46.34922 26.10539 DYNA EXTERN> -177.03765 -1175.68010 0.00000 -149.77647 0.00000 DYNA PRESS> 0.00000 -88.36882 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 -994.91563 237.56868 -1232.48431 287.72562 DYNA PROP> 22.39205 -993.41255 245.06992 1.50308 315.96781 DYNA INTERN> 82.03536 111.95342 0.00000 36.43119 36.37553 DYNA EXTERN> -174.65418 -1180.50689 0.00000 -144.11873 0.00000 DYNA PRESS> 0.00000 -210.64521 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 -995.43964 240.21369 -1235.65333 290.92906 DYNA PROP> 21.35763 -993.38870 247.07878 2.05094 261.26774 DYNA INTERN> 72.38847 115.36851 0.00000 42.58869 39.26668 DYNA EXTERN> -177.98189 -1184.50879 0.00000 -142.77500 0.00000 DYNA PRESS> 0.00000 -174.17849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.43964 240.21369 -1235.65333 290.92906 DYNA PROP> 21.35763 -994.34779 247.07878 1.09185 261.26774 DYNA INTERN> 72.38847 115.36851 0.00000 42.58869 39.26668 DYNA EXTERN> -177.98189 -1184.50879 0.00000 -142.77500 0.00000 DYNA PRESS> 0.00000 -174.17849 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 -995.25342 235.62762 -1230.88104 285.37475 DYNA PROP> 22.23994 -993.42002 242.78428 1.83341 507.62722 DYNA INTERN> 90.16097 119.88624 0.00000 44.32209 32.22652 DYNA EXTERN> -187.43252 -1177.43090 0.00000 -152.61343 0.00000 DYNA PRESS> 0.00000 -338.41815 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 -995.30608 229.52990 -1224.83598 277.98965 DYNA PROP> 21.42243 -993.40298 236.59886 1.90310 506.01610 DYNA INTERN> 81.72794 113.75400 0.00000 50.50262 37.28118 DYNA EXTERN> -179.20614 -1176.82740 0.00000 -152.06818 0.00000 DYNA PRESS> 0.00000 -337.34407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.30608 229.52990 -1224.83598 277.98965 DYNA PROP> 21.42243 -993.00450 236.59886 2.30158 506.01610 DYNA INTERN> 81.72794 113.75400 0.00000 50.50262 37.28118 DYNA EXTERN> -179.20614 -1176.82740 0.00000 -152.06818 0.00000 DYNA PRESS> 0.00000 -337.34407 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 -995.61450 241.65116 -1237.26566 292.67002 DYNA PROP> 20.50733 -993.39563 248.30169 2.21887 -156.08694 DYNA INTERN> 71.01898 113.44814 0.00000 47.56012 31.82641 DYNA EXTERN> -172.66836 -1176.24246 0.00000 -152.20849 0.00000 DYNA PRESS> 0.00000 104.05796 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 -995.38498 231.98609 -1227.37107 280.96441 DYNA PROP> 21.32296 -993.42430 239.02697 1.96068 186.27096 DYNA INTERN> 70.74228 118.41260 0.00000 40.43931 42.30054 DYNA EXTERN> -162.34667 -1186.41414 0.00000 -150.50500 0.00000 DYNA PRESS> 0.00000 -124.18064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.38498 231.98609 -1227.37107 280.96441 DYNA PROP> 21.32296 -992.96386 239.02697 2.42113 186.27096 DYNA INTERN> 70.74228 118.41260 0.00000 40.43931 42.30054 DYNA EXTERN> -162.34667 -1186.41414 0.00000 -150.50500 0.00000 DYNA PRESS> 0.00000 -124.18064 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 -995.27131 232.29368 -1227.56499 281.33694 DYNA PROP> 22.09190 -993.42976 239.62074 1.84154 415.71989 DYNA INTERN> 88.02667 115.12528 0.00000 39.28043 36.01754 DYNA EXTERN> -174.23007 -1177.56693 0.00000 -154.21791 0.00000 DYNA PRESS> 0.00000 -277.14659 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 -995.37584 242.89030 -1238.26614 294.17078 DYNA PROP> 21.22423 -993.24147 250.02488 2.13437 376.57974 DYNA INTERN> 78.31890 108.23049 0.00000 40.83471 39.37103 DYNA EXTERN> -172.89090 -1180.77009 0.00000 -151.36029 0.00000 DYNA PRESS> 0.00000 -251.05316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.65310 242.11866 -1237.77176 293.23623 AVER PROP> 20.99753 -993.38093 248.93279 2.27216 250.10843 AVER INTERN> 77.39415 110.85662 0.00000 42.12968 34.58244 AVER EXTERN> -174.88168 -1177.80359 0.00000 -150.04938 0.00000 AVER PRESS> 0.00000 -166.73895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1384.00000 0.33524 7.84846 8.06068 9.50547 FLUC PROP> 0.57312 0.04763 7.63487 0.36353 253.28359 FLUC INTERN> 5.64103 6.57372 0.00000 5.56744 3.76828 FLUC EXTERN> 6.91884 5.81378 0.00000 2.93988 0.00000 FLUC PRESS> 0.00000 168.85573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42361898E-05 1.42361898E-05 E AT STEP 0 : -993.38806 -993.38806 CORR. COEFFICIENT : 8.62778122E-02 8.62778122E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.37584 242.89030 -1238.26614 294.17078 DYNA PROP> 21.22423 -989.67058 250.02488 5.70526 376.57974 DYNA INTERN> 78.31890 108.23049 0.00000 40.83471 39.37103 DYNA EXTERN> -172.89090 -1180.77009 0.00000 -151.36029 0.00000 DYNA PRESS> 0.00000 -251.05316 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 -995.25270 227.67391 -1222.92661 275.74182 DYNA PROP> 21.67867 -993.39285 235.02730 1.85984 646.16958 DYNA INTERN> 85.25284 119.67907 0.00000 41.65392 32.35488 DYNA EXTERN> -181.70372 -1165.74851 0.00000 -154.41509 0.00000 DYNA PRESS> 0.00000 -430.77972 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 -995.46194 241.31325 -1236.77518 292.26077 DYNA PROP> 21.21225 -993.46899 248.67765 1.99294 61.07522 DYNA INTERN> 77.31019 118.59897 0.00000 39.02159 33.39935 DYNA EXTERN> -174.20205 -1178.04859 0.00000 -152.85465 0.00000 DYNA PRESS> 0.00000 -40.71682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.46194 241.31325 -1236.77518 292.26077 DYNA PROP> 21.21225 -991.54838 248.67765 3.91356 61.07522 DYNA INTERN> 77.31019 118.59897 0.00000 39.02159 33.39935 DYNA EXTERN> -174.20205 -1178.04859 0.00000 -152.85465 0.00000 DYNA PRESS> 0.00000 -40.71682 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 -995.75457 237.72097 -1233.47554 287.91007 DYNA PROP> 22.01194 -993.38118 244.94262 2.37339 -4.99686 DYNA INTERN> 94.58617 108.93695 0.00000 31.27470 27.34433 DYNA EXTERN> -175.85593 -1166.49722 0.00000 -153.26453 0.00000 DYNA PRESS> 0.00000 3.33124 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 -995.43816 242.16452 -1237.60269 293.29177 DYNA PROP> 21.88872 -993.55948 249.61194 1.87869 -27.82659 DYNA INTERN> 75.43400 120.54881 0.00000 33.77204 36.89423 DYNA EXTERN> -177.09193 -1170.49809 0.00000 -156.66176 0.00000 DYNA PRESS> 0.00000 18.55106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.43816 242.16452 -1237.60269 293.29177 DYNA PROP> 21.88872 -995.08445 249.61194 0.35372 -27.82659 DYNA INTERN> 75.43400 120.54881 0.00000 33.77204 36.89423 DYNA EXTERN> -177.09193 -1170.49809 0.00000 -156.66176 0.00000 DYNA PRESS> 0.00000 18.55106 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 -996.13887 251.08421 -1247.22307 304.09463 DYNA PROP> 20.92557 -993.30912 257.81407 2.82975 509.19173 DYNA INTERN> 84.15702 110.25217 0.00000 41.39945 30.78260 DYNA EXTERN> -179.21553 -1181.69318 0.00000 -152.90561 0.00000 DYNA PRESS> 0.00000 -339.46115 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 -995.64536 247.06126 -1242.70662 299.22234 DYNA PROP> 22.42739 -993.40369 254.54026 2.24167 429.96422 DYNA INTERN> 89.87391 94.15542 0.00000 34.53657 31.62178 DYNA EXTERN> -172.79710 -1164.09496 0.00000 -156.00223 0.00000 DYNA PRESS> 0.00000 -286.64281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.64536 247.06126 -1242.70662 299.22234 DYNA PROP> 22.42739 -994.86250 254.54026 0.78286 429.96422 DYNA INTERN> 89.87391 94.15542 0.00000 34.53657 31.62178 DYNA EXTERN> -172.79710 -1164.09496 0.00000 -156.00223 0.00000 DYNA PRESS> 0.00000 -286.64281 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 -995.72761 253.68510 -1249.41271 307.24465 DYNA PROP> 21.89006 -993.27375 260.84091 2.45386 249.54917 DYNA INTERN> 91.45164 98.61003 0.00000 38.95411 24.81016 DYNA EXTERN> -170.63184 -1179.03787 0.00000 -153.56893 0.00000 DYNA PRESS> 0.00000 -166.36611 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 -995.91888 252.08877 -1248.00765 305.31129 DYNA PROP> 21.75016 -993.16392 259.23043 2.75497 438.60783 DYNA INTERN> 79.68217 100.21080 0.00000 43.41535 40.92153 DYNA EXTERN> -181.22254 -1179.57693 0.00000 -151.43804 0.00000 DYNA PRESS> 0.00000 -292.40522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.91888 252.08877 -1248.00765 305.31129 DYNA PROP> 21.75016 -989.78576 259.23043 6.13312 438.60783 DYNA INTERN> 79.68217 100.21080 0.00000 43.41535 40.92153 DYNA EXTERN> -181.22254 -1179.57693 0.00000 -151.43804 0.00000 DYNA PRESS> 0.00000 -292.40522 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 -995.59694 238.17651 -1233.77345 288.46179 DYNA PROP> 22.41553 -993.17511 245.66021 2.42183 -10.52836 DYNA INTERN> 89.19820 107.01293 0.00000 45.83867 37.10702 DYNA EXTERN> -171.17804 -1192.96747 0.00000 -148.78476 0.00000 DYNA PRESS> 0.00000 7.01891 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 -995.45889 227.59057 -1223.04946 275.64088 DYNA PROP> 22.27583 -993.22922 235.28350 2.22967 469.23580 DYNA INTERN> 80.46322 121.17514 0.00000 42.19871 35.76476 DYNA EXTERN> -170.31301 -1180.75255 0.00000 -151.58573 0.00000 DYNA PRESS> 0.00000 -312.82387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.72705 243.78068 -1239.50774 295.24915 AVER PROP> 21.57963 -993.33276 250.96741 2.39430 258.31168 AVER INTERN> 81.75737 110.19501 0.00000 38.78067 35.05092 AVER EXTERN> -176.09528 -1175.88214 0.00000 -153.31429 0.00000 AVER PRESS> 0.00000 -172.20778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1386.00000 0.38440 7.69703 7.96603 9.32207 FLUC PROP> 0.70294 0.10566 7.44599 0.41677 274.14481 FLUC INTERN> 6.82240 7.34982 0.00000 3.64294 4.11017 FLUC EXTERN> 6.22776 6.64007 0.00000 2.12631 0.00000 FLUC PRESS> 0.00000 182.76321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.52568975E-04 2.52568975E-04 E AT STEP 0 : -993.45917 -993.45917 CORR. COEFFICIENT : 0.69002127 0.69002127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.45889 227.59057 -1223.04946 275.64088 DYNA PROP> 22.27583 -992.93810 235.28350 2.52079 469.23580 DYNA INTERN> 80.46322 121.17514 0.00000 42.19871 35.76476 DYNA EXTERN> -170.31301 -1180.75255 0.00000 -151.58573 0.00000 DYNA PRESS> 0.00000 -312.82387 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 -995.25045 234.70502 -1229.95547 284.25737 DYNA PROP> 22.63585 -993.30624 242.57042 1.94422 151.43388 DYNA INTERN> 87.65689 111.99227 0.00000 42.80376 39.65170 DYNA EXTERN> -184.83452 -1176.09596 0.00000 -151.12961 0.00000 DYNA PRESS> 0.00000 -100.95592 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 -995.79387 248.17573 -1243.96960 300.57211 DYNA PROP> 21.66012 -993.05705 255.47322 2.73682 196.32192 DYNA INTERN> 84.26975 108.53959 0.00000 44.79909 39.05871 DYNA EXTERN> -184.61584 -1190.98097 0.00000 -145.03994 0.00000 DYNA PRESS> 0.00000 -130.88128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.79387 248.17573 -1243.96960 300.57211 DYNA PROP> 21.66012 -991.20565 255.47322 4.58821 196.32192 DYNA INTERN> 84.26975 108.53959 0.00000 44.79909 39.05871 DYNA EXTERN> -184.61584 -1190.98097 0.00000 -145.03994 0.00000 DYNA PRESS> 0.00000 -130.88128 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 -995.76652 255.32994 -1251.09646 309.23675 DYNA PROP> 21.50463 -993.21493 262.58539 2.55158 -90.48036 DYNA INTERN> 85.51085 100.01951 0.00000 41.01847 39.18498 DYNA EXTERN> -185.85409 -1184.82221 0.00000 -146.15397 0.00000 DYNA PRESS> 0.00000 60.32024 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 -995.89837 255.69407 -1251.59244 309.67776 DYNA PROP> 21.68379 -993.16976 262.94078 2.72861 25.79091 DYNA INTERN> 76.71731 97.76131 0.00000 38.36484 34.50347 DYNA EXTERN> -175.31085 -1178.20136 0.00000 -145.42716 0.00000 DYNA PRESS> 0.00000 -17.19394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.89837 255.69407 -1251.59244 309.67776 DYNA PROP> 21.68379 -992.09076 262.94078 3.80760 25.79091 DYNA INTERN> 76.71731 97.76131 0.00000 38.36484 34.50347 DYNA EXTERN> -175.31085 -1178.20136 0.00000 -145.42716 0.00000 DYNA PRESS> 0.00000 -17.19394 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 -995.73070 240.05455 -1235.78524 290.73632 DYNA PROP> 21.96617 -993.23352 247.50648 2.49717 290.85664 DYNA INTERN> 83.04037 106.27497 0.00000 39.90790 35.16728 DYNA EXTERN> -169.68825 -1180.58775 0.00000 -149.89977 0.00000 DYNA PRESS> 0.00000 -193.90442 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 -995.98625 246.32415 -1242.31040 298.32961 DYNA PROP> 21.00884 -993.25791 253.69721 2.72834 -205.01310 DYNA INTERN> 75.66843 117.54908 0.00000 40.70145 33.56055 DYNA EXTERN> -177.36915 -1181.87077 0.00000 -150.54998 0.00000 DYNA PRESS> 0.00000 136.67540 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> 693600 1387.20000 -995.98625 246.32415 -1242.31040 298.32961 DYNA PROP> 21.00884 -994.11472 253.69721 1.87152 -205.01310 DYNA INTERN> 75.66843 117.54908 0.00000 40.70145 33.56055 DYNA EXTERN> -177.36915 -1181.87077 0.00000 -150.54998 0.00000 DYNA PRESS> 0.00000 136.67540 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 -996.11029 247.77495 -1243.88525 300.08671 DYNA PROP> 20.95516 -993.21074 254.73699 2.89956 367.83971 DYNA INTERN> 75.41099 114.69262 0.00000 39.54899 33.50614 DYNA EXTERN> -179.12815 -1179.29359 0.00000 -148.62225 0.00000 DYNA PRESS> 0.00000 -245.22647 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 -995.77213 245.77363 -1241.54576 297.66286 DYNA PROP> 21.83839 -993.20937 252.84551 2.56276 -247.78342 DYNA INTERN> 76.29211 106.13059 0.00000 36.65285 32.39222 DYNA EXTERN> -171.20830 -1174.47138 0.00000 -147.33385 0.00000 DYNA PRESS> 0.00000 165.18894 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> 693800 1387.60000 -995.77213 245.77363 -1241.54576 297.66286 DYNA PROP> 21.83839 -995.97381 252.84551 -0.20168 -247.78342 DYNA INTERN> 76.29211 106.13059 0.00000 36.65285 32.39222 DYNA EXTERN> -171.20830 -1174.47138 0.00000 -147.33385 0.00000 DYNA PRESS> 0.00000 165.18894 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 -995.53512 251.76388 -1247.29900 304.91780 DYNA PROP> 21.22837 -993.20831 258.99629 2.32681 240.25872 DYNA INTERN> 76.25497 111.25321 0.00000 38.30539 30.88197 DYNA EXTERN> -181.27346 -1175.95315 0.00000 -146.76793 0.00000 DYNA PRESS> 0.00000 -160.17248 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 -995.78366 253.60757 -1249.39123 307.15074 DYNA PROP> 20.98240 -993.26308 260.53403 2.52058 185.88421 DYNA INTERN> 74.39525 111.68924 0.00000 36.72743 37.97493 DYNA EXTERN> -182.90378 -1175.54410 0.00000 -151.73019 0.00000 DYNA PRESS> 0.00000 -123.92280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.68144 244.20305 -1239.88449 295.76068 AVER PROP> 21.79526 -993.22723 251.56313 2.45421 249.53242 AVER INTERN> 83.05301 111.50822 0.00000 39.30948 35.03811 AVER EXTERN> -178.11704 -1182.18683 0.00000 -148.48943 0.00000 AVER PRESS> 0.00000 -166.35494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1388.00000 0.38790 8.25753 8.51755 10.00091 FLUC PROP> 0.64930 0.06265 8.02699 0.41954 253.97110 FLUC INTERN> 5.95702 7.29497 0.00000 4.86965 3.99067 FLUC EXTERN> 6.02026 6.01138 0.00000 2.35928 0.00000 FLUC PRESS> 0.00000 169.31407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.43002106E-05 -4.43002106E-05 E AT STEP 0 : -993.20505 -993.20505 CORR. COEFFICIENT : -0.20411242 -0.20411242 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.78366 253.60757 -1249.39123 307.15074 DYNA PROP> 20.98240 -992.05103 260.53403 3.73263 185.88421 DYNA INTERN> 74.39525 111.68924 0.00000 36.72743 37.97493 DYNA EXTERN> -182.90378 -1175.54410 0.00000 -151.73019 0.00000 DYNA PRESS> 0.00000 -123.92280 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 -995.61213 243.46760 -1239.07973 294.86997 DYNA PROP> 21.74900 -993.26282 250.58200 2.34930 153.50708 DYNA INTERN> 71.85298 110.22089 0.00000 31.40997 49.07285 DYNA EXTERN> -171.27007 -1178.90534 0.00000 -151.46102 0.00000 DYNA PRESS> 0.00000 -102.33806 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 -995.58046 251.95137 -1247.53183 305.14487 DYNA PROP> 21.70328 -993.30513 258.94463 2.27532 245.03901 DYNA INTERN> 81.02872 111.11152 0.00000 35.26030 30.16648 DYNA EXTERN> -171.71689 -1180.36101 0.00000 -153.02094 0.00000 DYNA PRESS> 0.00000 -163.35934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.58046 251.95137 -1247.53183 305.14487 DYNA PROP> 21.70328 -995.79152 258.94463 -0.21106 245.03901 DYNA INTERN> 81.02872 111.11152 0.00000 35.26030 30.16648 DYNA EXTERN> -171.71689 -1180.36101 0.00000 -153.02094 0.00000 DYNA PRESS> 0.00000 -163.35934 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 -996.17027 245.92615 -1242.09642 297.84757 DYNA PROP> 20.28091 -993.23377 252.35427 2.93650 415.11108 DYNA INTERN> 77.35118 103.64406 0.00000 47.87913 32.17568 DYNA EXTERN> -173.51220 -1174.81198 0.00000 -154.82228 0.00000 DYNA PRESS> 0.00000 -276.74072 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 -995.61024 242.25083 -1237.86107 293.39630 DYNA PROP> 21.81096 -993.29011 249.51729 2.32013 470.39554 DYNA INTERN> 85.04326 108.97200 0.00000 34.85166 34.24929 DYNA EXTERN> -170.09013 -1179.19424 0.00000 -151.69291 0.00000 DYNA PRESS> 0.00000 -313.59703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.61024 242.25083 -1237.86107 293.39630 DYNA PROP> 21.81096 -993.65057 249.51729 1.95966 470.39554 DYNA INTERN> 85.04326 108.97200 0.00000 34.85166 34.24929 DYNA EXTERN> -170.09013 -1179.19424 0.00000 -151.69291 0.00000 DYNA PRESS> 0.00000 -313.59703 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 -995.80361 244.69000 -1240.49361 296.35044 DYNA PROP> 21.84100 -993.26358 251.87689 2.54003 30.18945 DYNA INTERN> 77.74119 101.88514 0.00000 46.26822 38.76228 DYNA EXTERN> -160.77124 -1192.89597 0.00000 -151.48323 0.00000 DYNA PRESS> 0.00000 -20.12630 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 -994.99642 222.77382 -1217.77023 269.80718 DYNA PROP> 22.40630 -993.21625 230.51933 1.78016 247.12961 DYNA INTERN> 88.69696 110.39534 0.00000 37.88984 36.42173 DYNA EXTERN> -167.03376 -1170.93341 0.00000 -153.20694 0.00000 DYNA PRESS> 0.00000 -164.75307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99642 222.77382 -1217.77023 269.80718 DYNA PROP> 22.40630 -992.84312 230.51933 2.15330 247.12961 DYNA INTERN> 88.69696 110.39534 0.00000 37.88984 36.42173 DYNA EXTERN> -167.03376 -1170.93341 0.00000 -153.20694 0.00000 DYNA PRESS> 0.00000 -164.75307 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 -995.49014 245.76144 -1241.25157 297.64809 DYNA PROP> 21.54858 -993.21238 253.14392 2.27776 124.92709 DYNA INTERN> 82.26335 117.59326 0.00000 33.41912 33.69563 DYNA EXTERN> -170.27818 -1186.92668 0.00000 -151.01807 0.00000 DYNA PRESS> 0.00000 -83.28472 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 -995.51619 245.31469 -1240.83088 297.10702 DYNA PROP> 21.74785 -993.24241 252.72410 2.27378 -32.00131 DYNA INTERN> 85.57644 107.21662 0.00000 38.23230 33.97797 DYNA EXTERN> -173.84231 -1181.43190 0.00000 -150.56000 0.00000 DYNA PRESS> 0.00000 21.33421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.51619 245.31469 -1240.83088 297.10702 DYNA PROP> 21.74785 -991.89083 252.72410 3.62536 -32.00131 DYNA INTERN> 85.57644 107.21662 0.00000 38.23230 33.97797 DYNA EXTERN> -173.84231 -1181.43190 0.00000 -150.56000 0.00000 DYNA PRESS> 0.00000 21.33421 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 -996.01887 261.16755 -1257.18642 316.30683 DYNA PROP> 20.68731 -993.25352 267.97636 2.76536 420.29287 DYNA INTERN> 76.66573 116.08494 0.00000 31.65705 29.06991 DYNA EXTERN> -186.37723 -1175.14916 0.00000 -149.13767 0.00000 DYNA PRESS> 0.00000 -280.19525 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 -995.86655 243.68293 -1239.54948 295.13075 DYNA PROP> 21.03697 -993.22528 250.59316 2.64128 12.50392 DYNA INTERN> 68.83176 131.81191 0.00000 39.09087 32.76253 DYNA EXTERN> -175.75996 -1189.83203 0.00000 -146.45456 0.00000 DYNA PRESS> 0.00000 -8.33595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.63005 244.23490 -1239.86495 295.79926 AVER PROP> 21.37663 -993.24298 251.39810 2.38707 249.26490 AVER INTERN> 80.73439 113.65356 0.00000 37.36459 35.43429 AVER EXTERN> -175.65080 -1179.53346 0.00000 -151.86752 0.00000 AVER PRESS> 0.00000 -166.17660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1390.00000 0.37339 8.24915 8.47684 9.99076 FLUC PROP> 0.63770 0.05598 7.99827 0.40611 272.22896 FLUC INTERN> 6.18546 7.06836 0.00000 4.46715 4.35894 FLUC EXTERN> 7.14335 6.06197 0.00000 2.03329 0.00000 FLUC PRESS> 0.00000 181.48597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.44712655E-05 3.44712655E-05 E AT STEP 0 : -993.26024 -993.26024 CORR. COEFFICIENT : 0.17776573 0.17776573 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.86655 243.68293 -1239.54948 295.13075 DYNA PROP> 21.03697 -994.22263 250.59316 1.64392 12.50392 DYNA INTERN> 68.83176 131.81191 0.00000 39.09087 32.76253 DYNA EXTERN> -175.75996 -1189.83203 0.00000 -146.45456 0.00000 DYNA PRESS> 0.00000 -8.33595 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 -995.94310 252.82570 -1248.76880 306.20380 DYNA PROP> 20.93417 -993.26312 259.74753 2.67998 116.49247 DYNA INTERN> 75.03508 111.61800 0.00000 34.24579 34.34894 DYNA EXTERN> -178.27549 -1178.31543 0.00000 -147.42569 0.00000 DYNA PRESS> 0.00000 -77.66165 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 -996.08672 259.42827 -1255.51499 314.20035 DYNA PROP> 20.90332 -993.11948 266.26796 2.96724 438.39291 DYNA INTERN> 73.29842 111.22229 0.00000 38.18028 33.79585 DYNA EXTERN> -181.93282 -1181.19268 0.00000 -148.88634 0.00000 DYNA PRESS> 0.00000 -292.26194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.08672 259.42827 -1255.51499 314.20035 DYNA PROP> 20.90332 -994.27783 266.26796 1.80889 438.39291 DYNA INTERN> 73.29842 111.22229 0.00000 38.18028 33.79585 DYNA EXTERN> -181.93282 -1181.19268 0.00000 -148.88634 0.00000 DYNA PRESS> 0.00000 -292.26194 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 -994.95718 240.47960 -1235.43678 291.25112 DYNA PROP> 22.53454 -993.26874 248.37532 1.68843 -205.55898 DYNA INTERN> 84.62170 128.49966 0.00000 31.57789 40.03164 DYNA EXTERN> -185.98034 -1186.90291 0.00000 -147.28442 0.00000 DYNA PRESS> 0.00000 137.03932 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 -995.17014 234.72235 -1229.89249 284.27836 DYNA PROP> 22.14764 -993.13205 242.33866 2.03809 7.80127 DYNA INTERN> 80.86312 119.13388 0.00000 35.61705 41.37931 DYNA EXTERN> -176.57044 -1183.47162 0.00000 -146.84378 0.00000 DYNA PRESS> 0.00000 -5.20085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.17014 234.72235 -1229.89249 284.27836 DYNA PROP> 22.14764 -993.22946 242.33866 1.94068 7.80127 DYNA INTERN> 80.86312 119.13388 0.00000 35.61705 41.37931 DYNA EXTERN> -176.57044 -1183.47162 0.00000 -146.84378 0.00000 DYNA PRESS> 0.00000 -5.20085 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 -995.13803 235.18619 -1230.32421 284.84013 DYNA PROP> 22.43632 -993.11192 242.80776 2.02610 -131.00027 DYNA INTERN> 91.64070 105.51208 0.00000 33.61661 35.03802 DYNA EXTERN> -172.75518 -1173.61436 0.00000 -149.76208 0.00000 DYNA PRESS> 0.00000 87.33351 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 -996.15026 265.57193 -1261.72219 321.64109 DYNA PROP> 20.36082 -993.13239 272.14822 3.01787 -131.92546 DYNA INTERN> 73.16965 111.10973 0.00000 33.44778 34.05873 DYNA EXTERN> -181.91741 -1183.57906 0.00000 -148.01159 0.00000 DYNA PRESS> 0.00000 87.95031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.15026 265.57193 -1261.72219 321.64109 DYNA PROP> 20.36082 -996.78093 272.14822 -0.63067 -131.92546 DYNA INTERN> 73.16965 111.10973 0.00000 33.44778 34.05873 DYNA EXTERN> -181.91741 -1183.57906 0.00000 -148.01159 0.00000 DYNA PRESS> 0.00000 87.95031 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 -995.54125 250.56759 -1246.10883 303.46894 DYNA PROP> 21.87847 -993.09710 257.86576 2.44414 -92.50976 DYNA INTERN> 82.44095 106.47285 0.00000 37.39533 39.72486 DYNA EXTERN> -171.75880 -1197.37237 0.00000 -143.01164 0.00000 DYNA PRESS> 0.00000 61.67317 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 -995.20566 236.49783 -1231.70350 286.42870 DYNA PROP> 21.63092 -993.06592 244.02096 2.13974 90.93014 DYNA INTERN> 87.27647 108.17862 0.00000 38.21109 36.52791 DYNA EXTERN> -184.33585 -1171.31218 0.00000 -146.24957 0.00000 DYNA PRESS> 0.00000 -60.62010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.20566 236.49783 -1231.70350 286.42870 DYNA PROP> 21.63092 -992.88041 244.02096 2.32525 90.93014 DYNA INTERN> 87.27647 108.17862 0.00000 38.21109 36.52791 DYNA EXTERN> -184.33585 -1171.31218 0.00000 -146.24957 0.00000 DYNA PRESS> 0.00000 -60.62010 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 -995.37796 222.72128 -1218.09924 269.74356 DYNA PROP> 21.70704 -993.01421 230.16167 2.36375 197.89321 DYNA INTERN> 78.31264 115.06041 0.00000 39.80481 36.61409 DYNA EXTERN> -179.64128 -1161.03344 0.00000 -147.21647 0.00000 DYNA PRESS> 0.00000 -131.92881 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 -995.89943 250.21432 -1246.11375 303.04109 DYNA PROP> 20.65178 -993.06409 256.99224 2.83534 495.09500 DYNA INTERN> 77.60792 118.07093 0.00000 41.46928 33.12567 DYNA EXTERN> -188.63831 -1177.74247 0.00000 -150.00675 0.00000 DYNA PRESS> 0.00000 -330.06334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.54107 244.60987 -1240.15094 296.25340 AVER PROP> 21.56900 -993.12278 251.86390 2.41829 249.11235 AVER INTERN> 81.95566 112.82322 0.00000 35.38879 35.73347 AVER EXTERN> -177.92969 -1180.68311 0.00000 -147.43928 0.00000 AVER PRESS> 0.00000 -166.07490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1392.00000 0.44748 9.96999 10.24452 12.07491 FLUC PROP> 0.74021 0.07639 9.71822 0.48560 257.94883 FLUC INTERN> 6.54555 6.95216 0.00000 4.08446 4.18486 FLUC EXTERN> 7.16612 8.47550 0.00000 1.78116 0.00000 FLUC PRESS> 0.00000 171.96588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77931239E-04 1.77931239E-04 E AT STEP 0 : -993.21183 -993.21183 CORR. COEFFICIENT : 0.67239046 0.67239046 VELOCITIES HAVE BEEN SCALED - 1.04622 OLD TEMPERATURE - 303.0411 NEW TEMPERATURE - 331.7044 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1707108 VELOCITY : -3.84968212E-14 2.33923117E-14 8.11737021E-03 ANGULAR MOMENTUM : -94.641933 325.11464 -3.52964134E-10 KINETIC ENERGY : 0.11587601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -972.69874 273.41501 -1246.11375 331.14005 DYNA PROP> 20.65178 -970.43748 280.20181 2.26126 498.51349 DYNA INTERN> 77.60792 118.07093 0.00000 41.46928 33.12567 DYNA EXTERN> -188.63831 -1177.74247 0.00000 -150.00675 0.00000 DYNA PRESS> 0.00000 -332.34232 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 -971.98357 245.88742 -1217.87100 297.80068 DYNA PROP> 21.31932 -969.42705 253.51418 2.55652 500.43880 DYNA INTERN> 82.94055 118.24734 0.00000 48.45431 36.46769 DYNA EXTERN> -180.93518 -1174.03539 0.00000 -149.01031 0.00000 DYNA PRESS> 0.00000 -333.62587 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 -971.99293 259.02567 -1231.01860 313.71275 DYNA PROP> 21.84229 -969.43666 266.50261 2.55627 472.39002 DYNA INTERN> 79.28630 114.47019 0.00000 40.03383 39.43897 DYNA EXTERN> -173.33548 -1179.48795 0.00000 -151.42448 0.00000 DYNA PRESS> 0.00000 -314.92668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.99293 259.02567 -1231.01860 313.71275 DYNA PROP> 21.84229 -968.90984 266.50261 3.08310 472.39002 DYNA INTERN> 79.28630 114.47019 0.00000 40.03383 39.43897 DYNA EXTERN> -173.33548 -1179.48795 0.00000 -151.42448 0.00000 DYNA PRESS> 0.00000 -314.92668 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 -972.14814 251.63994 -1223.78808 304.76770 DYNA PROP> 21.70706 -969.46294 258.94702 2.68520 463.69026 DYNA INTERN> 88.84400 106.60420 0.00000 37.09478 32.37903 DYNA EXTERN> -171.52594 -1165.46030 0.00000 -151.72384 0.00000 DYNA PRESS> 0.00000 -309.12684 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 -971.87604 257.64925 -1229.52529 312.04573 DYNA PROP> 21.86149 -969.49072 264.98234 2.38533 40.55349 DYNA INTERN> 81.30600 124.33386 0.00000 43.59094 32.74657 DYNA EXTERN> -178.69056 -1180.65075 0.00000 -152.16134 0.00000 DYNA PRESS> 0.00000 -27.03566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96316 OLD TEMPERATURE - 312.0457 NEW TEMPERATURE - 289.4764 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0149110 VELOCITY : -1.40694024E-14 -1.12424915E-14 1.79214365E-02 ANGULAR MOMENTUM : -12.552282 -96.595923 3.22444730E-12 KINETIC ENERGY : 0.56481789 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.09743 238.42786 -1229.52529 288.76620 DYNA PROP> 21.86149 -988.65496 245.75545 2.44247 38.13895 DYNA INTERN> 81.30600 124.33386 0.00000 43.59094 32.74657 DYNA EXTERN> -178.69056 -1180.65075 0.00000 -152.16134 0.00000 DYNA PRESS> 0.00000 -25.42596 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 -991.48646 240.85500 -1232.34146 291.70577 DYNA PROP> 21.53239 -989.02265 247.89005 2.46381 457.73722 DYNA INTERN> 81.45504 111.95204 0.00000 38.80012 38.89215 DYNA EXTERN> -170.86142 -1180.48536 0.00000 -152.09402 0.00000 DYNA PRESS> 0.00000 -305.15815 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 -992.06329 253.41289 -1245.47618 306.91496 DYNA PROP> 20.57398 -989.07509 260.11329 2.98819 511.81327 DYNA INTERN> 76.80021 111.32464 0.00000 39.85614 30.18066 DYNA EXTERN> -178.54707 -1172.94791 0.00000 -152.14284 0.00000 DYNA PRESS> 0.00000 -341.20885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.06329 253.41289 -1245.47618 306.91496 DYNA PROP> 20.57398 -989.70221 260.11329 2.36108 511.81327 DYNA INTERN> 76.80021 111.32464 0.00000 39.85614 30.18066 DYNA EXTERN> -178.54707 -1172.94791 0.00000 -152.14284 0.00000 DYNA PRESS> 0.00000 -341.20885 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 -991.17782 247.67400 -1238.85182 299.96445 DYNA PROP> 21.73859 -989.07969 254.94501 2.09813 -219.87755 DYNA INTERN> 76.58903 122.21092 0.00000 35.03879 34.58824 DYNA EXTERN> -187.02761 -1171.67096 0.00000 -148.58024 0.00000 DYNA PRESS> 0.00000 146.58504 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 -991.29925 249.87553 -1241.17479 302.63078 DYNA PROP> 21.28674 -988.89781 256.99105 2.40144 106.47981 DYNA INTERN> 77.62151 110.38906 0.00000 37.83608 38.22798 DYNA EXTERN> -183.44749 -1176.84990 0.00000 -144.95204 0.00000 DYNA PRESS> 0.00000 -70.98654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.29925 249.87553 -1241.17479 302.63078 DYNA PROP> 21.28674 -988.95620 256.99105 2.34305 106.47981 DYNA INTERN> 77.62151 110.38906 0.00000 37.83608 38.22798 DYNA EXTERN> -183.44749 -1176.84990 0.00000 -144.95204 0.00000 DYNA PRESS> 0.00000 -70.98654 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 -991.87752 251.50470 -1243.38223 304.60391 DYNA PROP> 20.35615 -988.94704 258.04734 2.93048 367.62346 DYNA INTERN> 73.53327 101.55830 0.00000 38.22847 39.54116 DYNA EXTERN> -176.04218 -1176.30364 0.00000 -143.89760 0.00000 DYNA PRESS> 0.00000 -245.08231 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 -991.74693 250.83848 -1242.58541 303.79703 DYNA PROP> 20.32502 -988.99219 257.52118 2.75474 222.32648 DYNA INTERN> 70.33063 114.36522 0.00000 37.26040 27.98466 DYNA EXTERN> -170.31974 -1182.20047 0.00000 -140.00611 0.00000 DYNA PRESS> 0.00000 -148.21765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -983.62177 249.29579 -1232.91756 301.92863 AVER PROP> 21.61962 -981.19899 256.56560 2.42278 263.71402 AVER INTERN> 81.48733 114.03661 0.00000 38.71238 35.00296 AVER EXTERN> -175.67555 -1177.20320 0.00000 -149.27809 0.00000 AVER PRESS> 0.00000 -175.80934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1394.00000 9.53663 9.68906 11.43998 11.73468 FLUC PROP> 0.65560 9.58866 9.55229 0.39263 250.28320 FLUC INTERN> 6.69848 8.22443 0.00000 4.99098 4.01689 FLUC EXTERN> 6.05082 5.65004 0.00000 3.77408 0.00000 FLUC PRESS> 0.00000 166.85546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.81706526E-02 -2.81706526E-02 E AT STEP 0 : -967.09958 -967.09958 CORR. COEFFICIENT : -0.84810210 -0.84810210 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.74693 250.83848 -1242.58541 303.79703 DYNA PROP> 20.32502 -990.86642 257.52118 0.88051 222.32648 DYNA INTERN> 70.33063 114.36522 0.00000 37.26040 27.98466 DYNA EXTERN> -170.31974 -1182.20047 0.00000 -140.00611 0.00000 DYNA PRESS> 0.00000 -148.21765 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 -990.96757 252.98138 -1243.94895 306.39235 DYNA PROP> 21.38821 -989.08739 260.44424 1.88019 148.12934 DYNA INTERN> 76.52196 117.03267 0.00000 31.57526 39.94038 DYNA EXTERN> -176.48778 -1189.04983 0.00000 -143.48161 0.00000 DYNA PRESS> 0.00000 -98.75289 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 -991.54596 257.01113 -1248.55709 311.27288 DYNA PROP> 20.71181 -989.10783 263.87163 2.43813 294.10417 DYNA INTERN> 73.09345 120.13865 0.00000 37.02616 37.37492 DYNA EXTERN> -181.41316 -1187.26053 0.00000 -147.51658 0.00000 DYNA PRESS> 0.00000 -196.06944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98535 OLD TEMPERATURE - 311.2729 NEW TEMPERATURE - 302.2173 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.6631957 VELOCITY : 1.85338230E-14 3.41302547E-15 1.08426847E-02 ANGULAR MOMENTUM : 34.619927 210.18854 -1.16930556E-10 KINETIC ENERGY : 0.20674569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.33093 249.22616 -1248.55709 301.84430 DYNA PROP> 20.71181 -997.04350 256.08394 2.28743 293.07680 DYNA INTERN> 73.09345 120.13865 0.00000 37.02616 37.37492 DYNA EXTERN> -181.41316 -1187.26053 0.00000 -147.51658 0.00000 DYNA PRESS> 0.00000 -195.38453 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 -998.97843 240.30413 -1239.28256 291.03860 DYNA PROP> 21.27827 -996.99003 247.43059 1.98839 38.01484 DYNA INTERN> 79.15483 110.15050 0.00000 38.84702 35.38364 DYNA EXTERN> -177.05760 -1172.38045 0.00000 -153.38050 0.00000 DYNA PRESS> 0.00000 -25.34322 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 -999.98708 255.09005 -1255.07712 308.94621 DYNA PROP> 20.03739 -996.93185 261.31622 3.05522 305.53906 DYNA INTERN> 65.64371 114.15738 0.00000 41.49276 36.31790 DYNA EXTERN> -170.01079 -1187.06334 0.00000 -155.61474 0.00000 DYNA PRESS> 0.00000 -203.69271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98708 255.09005 -1255.07712 308.94621 DYNA PROP> 20.03739 -997.64399 261.31622 2.34309 305.53906 DYNA INTERN> 65.64371 114.15738 0.00000 41.49276 36.31790 DYNA EXTERN> -170.01079 -1187.06334 0.00000 -155.61474 0.00000 DYNA PRESS> 0.00000 -203.69271 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 -999.92887 252.30704 -1252.23591 305.57564 DYNA PROP> 20.05388 -996.78810 258.43062 3.14077 563.81044 DYNA INTERN> 79.79590 101.42115 0.00000 34.65578 34.11888 DYNA EXTERN> -172.63474 -1171.82473 0.00000 -157.76815 0.00000 DYNA PRESS> 0.00000 -375.87363 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 -999.56386 236.73943 -1236.30330 286.72131 DYNA PROP> 20.21403 -996.89891 243.17309 2.66496 238.00187 DYNA INTERN> 66.57308 129.80895 0.00000 39.25890 38.23736 DYNA EXTERN> -172.22549 -1185.36057 0.00000 -152.59553 0.00000 DYNA PRESS> 0.00000 -158.66791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.56386 236.73943 -1236.30330 286.72131 DYNA PROP> 20.21403 -1000.32397 243.17309 -0.76010 238.00187 DYNA INTERN> 66.57308 129.80895 0.00000 39.25890 38.23736 DYNA EXTERN> -172.22549 -1185.36057 0.00000 -152.59553 0.00000 DYNA PRESS> 0.00000 -158.66791 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 -999.04544 251.09605 -1250.14148 304.10897 DYNA PROP> 20.83869 -996.93475 258.01203 2.11069 418.65095 DYNA INTERN> 78.06162 111.06777 0.00000 31.17508 36.90544 DYNA EXTERN> -165.31686 -1189.07621 0.00000 -152.95833 0.00000 DYNA PRESS> 0.00000 -279.10063 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 -999.05516 237.92406 -1236.97922 288.15604 DYNA PROP> 20.69348 -996.92239 244.77541 2.13276 345.69633 DYNA INTERN> 73.08552 120.72934 0.00000 34.54915 44.72829 DYNA EXTERN> -179.49160 -1178.78257 0.00000 -151.79735 0.00000 DYNA PRESS> 0.00000 -230.46422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.05516 237.92406 -1236.97922 288.15604 DYNA PROP> 20.69348 -994.62684 244.77541 4.42831 345.69633 DYNA INTERN> 73.08552 120.72934 0.00000 34.54915 44.72829 DYNA EXTERN> -179.49160 -1178.78257 0.00000 -151.79735 0.00000 DYNA PRESS> 0.00000 -230.46422 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 -999.32701 245.92129 -1245.24830 297.84170 DYNA PROP> 19.94750 -996.93123 252.39586 2.39577 -324.90715 DYNA INTERN> 64.58015 116.07732 0.00000 42.14942 38.70223 DYNA EXTERN> -184.92408 -1169.74058 0.00000 -152.09278 0.00000 DYNA PRESS> 0.00000 216.60477 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 -999.13688 246.65739 -1245.79427 298.73320 DYNA PROP> 21.02390 -996.92836 253.35194 2.20852 171.69840 DYNA INTERN> 81.98626 104.66635 0.00000 38.47692 33.96816 DYNA EXTERN> -171.79886 -1181.63441 0.00000 -151.45869 0.00000 DYNA PRESS> 0.00000 -114.46560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.64098 245.22599 -1242.86697 296.99960 AVER PROP> 20.93280 -995.36267 252.06072 2.27831 262.31984 AVER INTERN> 76.94339 111.32662 0.00000 37.70361 37.88287 AVER EXTERN> -174.86716 -1180.57042 0.00000 -151.28588 0.00000 AVER PRESS> 0.00000 -174.87989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1396.00000 3.15486 8.73602 8.44398 10.58042 FLUC PROP> 0.67153 3.15725 8.53959 0.42555 285.31399 FLUC INTERN> 5.88142 6.82760 0.00000 4.13686 4.22575 FLUC EXTERN> 7.09989 6.62450 0.00000 4.36626 0.00000 FLUC PRESS> 0.00000 190.20933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.53001062E-03 -7.53001062E-03 E AT STEP 0 : -991.59390 -991.59390 CORR. COEFFICIENT : -0.68848708 -0.68848708 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.13688 246.65739 -1245.79427 298.73320 DYNA PROP> 21.02390 -997.61575 253.35194 1.52113 171.69840 DYNA INTERN> 81.98626 104.66635 0.00000 38.47692 33.96816 DYNA EXTERN> -171.79886 -1181.63441 0.00000 -151.45869 0.00000 DYNA PRESS> 0.00000 -114.46560 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 -999.35384 246.94055 -1246.29439 299.07615 DYNA PROP> 21.14022 -996.88107 253.64195 2.47277 418.25808 DYNA INTERN> 87.06378 102.57035 0.00000 37.74994 32.78376 DYNA EXTERN> -179.08625 -1177.79880 0.00000 -149.57717 0.00000 DYNA PRESS> 0.00000 -278.83872 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 -999.54849 257.22345 -1256.77194 311.53003 DYNA PROP> 20.06504 -996.84732 263.55908 2.70117 110.35337 DYNA INTERN> 68.31002 113.94931 0.00000 33.64705 40.35483 DYNA EXTERN> -180.56392 -1182.69703 0.00000 -149.77219 0.00000 DYNA PRESS> 0.00000 -73.56892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.54849 257.22345 -1256.77194 311.53003 DYNA PROP> 20.06504 -998.09315 263.55908 1.45534 110.35337 DYNA INTERN> 68.31002 113.94931 0.00000 33.64705 40.35483 DYNA EXTERN> -180.56392 -1182.69703 0.00000 -149.77219 0.00000 DYNA PRESS> 0.00000 -73.56892 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 -999.19377 245.01566 -1244.20943 296.74485 DYNA PROP> 19.97476 -996.94104 251.58492 2.25273 520.73557 DYNA INTERN> 70.48155 135.60348 0.00000 35.18409 31.14412 DYNA EXTERN> -186.22517 -1180.60081 0.00000 -149.79670 0.00000 DYNA PRESS> 0.00000 -347.15705 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 -999.00771 241.06823 -1240.07594 291.96403 DYNA PROP> 20.64030 -996.98669 248.03599 2.02102 356.33130 DYNA INTERN> 78.46659 112.21990 0.00000 34.75190 40.24728 DYNA EXTERN> -175.93383 -1177.93697 0.00000 -151.89081 0.00000 DYNA PRESS> 0.00000 -237.55420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00771 241.06823 -1240.07594 291.96403 DYNA PROP> 20.64030 -995.56589 248.03599 3.44182 356.33130 DYNA INTERN> 78.46659 112.21990 0.00000 34.75190 40.24728 DYNA EXTERN> -175.93383 -1177.93697 0.00000 -151.89081 0.00000 DYNA PRESS> 0.00000 -237.55420 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 -998.90093 229.49985 -1228.40078 277.95325 DYNA PROP> 21.13243 -996.97345 236.64749 1.92748 317.73118 DYNA INTERN> 88.02259 104.57024 0.00000 35.76869 33.58486 DYNA EXTERN> -160.54466 -1178.75142 0.00000 -151.05107 0.00000 DYNA PRESS> 0.00000 -211.82079 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 -999.05410 243.31247 -1242.36657 294.68208 DYNA PROP> 20.85470 -996.99845 250.09013 2.05565 623.93066 DYNA INTERN> 79.96938 111.62586 0.00000 35.15239 30.05117 DYNA EXTERN> -172.93198 -1176.21123 0.00000 -150.02215 0.00000 DYNA PRESS> 0.00000 -415.95378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.05410 243.31247 -1242.36657 294.68208 DYNA PROP> 20.85470 -998.66875 250.09013 0.38535 623.93066 DYNA INTERN> 79.96938 111.62586 0.00000 35.15239 30.05117 DYNA EXTERN> -172.93198 -1176.21123 0.00000 -150.02215 0.00000 DYNA PRESS> 0.00000 -415.95378 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 -999.16050 240.41584 -1239.57634 291.17389 DYNA PROP> 20.66356 -996.82989 247.14891 2.33062 37.43013 DYNA INTERN> 71.28446 112.11901 0.00000 35.87932 44.11159 DYNA EXTERN> -170.39802 -1186.75762 0.00000 -145.81507 0.00000 DYNA PRESS> 0.00000 -24.95342 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 -998.87288 247.94581 -1246.81868 300.29364 DYNA PROP> 19.88567 -996.90189 254.75094 1.97098 226.45784 DYNA INTERN> 66.55162 116.90432 0.00000 39.25966 35.95569 DYNA EXTERN> -181.29677 -1176.40854 0.00000 -147.78466 0.00000 DYNA PRESS> 0.00000 -150.97190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.87288 247.94581 -1246.81868 300.29364 DYNA PROP> 19.88567 -998.96270 254.75094 -0.08982 226.45784 DYNA INTERN> 66.55162 116.90432 0.00000 39.25966 35.95569 DYNA EXTERN> -181.29677 -1176.40854 0.00000 -147.78466 0.00000 DYNA PRESS> 0.00000 -150.97190 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 -998.88791 230.26791 -1229.15583 278.88348 DYNA PROP> 20.75377 -996.94580 237.33465 1.94212 385.69156 DYNA INTERN> 78.34666 125.39645 0.00000 40.04426 39.30653 DYNA EXTERN> -178.66428 -1184.86038 0.00000 -148.72506 0.00000 DYNA PRESS> 0.00000 -257.12771 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 -998.66485 239.54488 -1238.20973 290.11906 DYNA PROP> 21.23934 -996.81477 246.82103 1.85007 780.52399 DYNA INTERN> 79.64256 112.74162 0.00000 37.65311 43.80769 DYNA EXTERN> -184.50880 -1179.94131 0.00000 -147.60461 0.00000 DYNA PRESS> 0.00000 -520.34932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.15800 242.61452 -1241.77252 293.83677 AVER PROP> 20.62727 -996.91250 249.35077 2.24550 249.02124 AVER INTERN> 76.14323 112.74168 0.00000 36.30444 36.92555 AVER EXTERN> -175.35342 -1179.51652 0.00000 -149.01748 0.00000 AVER PRESS> 0.00000 -166.01416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1398.00000 0.33075 8.51243 8.72028 10.30963 FLUC PROP> 0.58047 0.06402 8.31143 0.35359 252.56681 FLUC INTERN> 5.96591 7.05474 0.00000 3.38115 4.47456 FLUC EXTERN> 7.54694 7.16120 0.00000 1.91309 0.00000 FLUC PRESS> 0.00000 168.37787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.35737006E-05 7.35737006E-05 E AT STEP 0 : -996.94933 -996.94933 CORR. COEFFICIENT : 0.33174245 0.33174245 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66485 239.54488 -1238.20973 290.11906 DYNA PROP> 21.23934 -995.64884 246.82103 3.01601 780.52399 DYNA INTERN> 79.64256 112.74162 0.00000 37.65311 43.80769 DYNA EXTERN> -184.50880 -1179.94131 0.00000 -147.60461 0.00000 DYNA PRESS> 0.00000 -520.34932 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 -1000.07645 265.72102 -1265.79748 321.82167 DYNA PROP> 19.36772 -996.58861 271.59490 3.48784 638.47501 DYNA INTERN> 68.55892 107.92613 0.00000 47.04920 34.86960 DYNA EXTERN> -192.36816 -1185.30774 0.00000 -146.52544 0.00000 DYNA PRESS> 0.00000 -425.65001 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 -999.12948 250.59406 -1249.72355 303.50101 DYNA PROP> 20.84982 -996.71879 257.19786 2.41070 288.72598 DYNA INTERN> 83.20068 106.11101 0.00000 37.34150 33.11974 DYNA EXTERN> -182.60360 -1178.99347 0.00000 -147.89940 0.00000 DYNA PRESS> 0.00000 -192.48399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.12948 250.59406 -1249.72355 303.50101 DYNA PROP> 20.84982 -993.58535 257.19786 5.54414 288.72598 DYNA INTERN> 83.20068 106.11101 0.00000 37.34150 33.11974 DYNA EXTERN> -182.60360 -1178.99347 0.00000 -147.89940 0.00000 DYNA PRESS> 0.00000 -192.48399 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 -998.77192 227.21842 -1225.99034 275.19016 DYNA PROP> 21.11339 -996.78978 234.10267 1.98213 -198.27255 DYNA INTERN> 76.05598 128.28157 0.00000 33.53667 42.13283 DYNA EXTERN> -153.70878 -1202.24994 0.00000 -150.03868 0.00000 DYNA PRESS> 0.00000 132.18170 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 -998.81734 237.68677 -1236.50412 287.86865 DYNA PROP> 21.46541 -996.85792 244.68640 1.95943 14.75810 DYNA INTERN> 81.87028 113.97275 0.00000 38.73575 35.24414 DYNA EXTERN> -168.13820 -1185.84172 0.00000 -152.34713 0.00000 DYNA PRESS> 0.00000 -9.83873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81734 237.68677 -1236.50412 287.86865 DYNA PROP> 21.46541 -995.95484 244.68640 2.86250 14.75810 DYNA INTERN> 81.87028 113.97275 0.00000 38.73575 35.24414 DYNA EXTERN> -168.13820 -1185.84172 0.00000 -152.34713 0.00000 DYNA PRESS> 0.00000 -9.83873 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 -998.73759 240.56555 -1239.30314 291.35521 DYNA PROP> 21.48442 -996.82589 247.74087 1.91170 307.60896 DYNA INTERN> 80.73241 103.42240 0.00000 41.42774 32.53598 DYNA EXTERN> -170.74630 -1173.02145 0.00000 -153.65392 0.00000 DYNA PRESS> 0.00000 -205.07264 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 -999.70347 247.03226 -1246.73573 299.18721 DYNA PROP> 19.59927 -996.74913 253.18873 2.95435 36.68696 DYNA INTERN> 65.17493 114.68167 0.00000 32.68715 39.55106 DYNA EXTERN> -165.93708 -1181.24229 0.00000 -151.65117 0.00000 DYNA PRESS> 0.00000 -24.45797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.70347 247.03226 -1246.73573 299.18721 DYNA PROP> 19.59927 -997.55811 253.18873 2.14536 36.68696 DYNA INTERN> 65.17493 114.68167 0.00000 32.68715 39.55106 DYNA EXTERN> -165.93708 -1181.24229 0.00000 -151.65117 0.00000 DYNA PRESS> 0.00000 -24.45797 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 -998.66256 230.90455 -1229.56712 279.65453 DYNA PROP> 21.60416 -996.82334 238.12071 1.83922 316.61215 DYNA INTERN> 84.61250 109.01046 0.00000 42.19597 35.80703 DYNA EXTERN> -176.98405 -1173.87981 0.00000 -150.32921 0.00000 DYNA PRESS> 0.00000 -211.07477 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 -998.21247 226.48938 -1224.70185 274.30720 DYNA PROP> 21.43138 -996.62852 234.06532 1.58395 232.28724 DYNA INTERN> 88.17656 115.62260 0.00000 37.00769 39.01293 DYNA EXTERN> -178.07679 -1180.87821 0.00000 -145.56665 0.00000 DYNA PRESS> 0.00000 -154.85816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21247 226.48938 -1224.70185 274.30720 DYNA PROP> 21.43138 -992.85757 234.06532 5.35490 232.28724 DYNA INTERN> 88.17656 115.62260 0.00000 37.00769 39.01293 DYNA EXTERN> -178.07679 -1180.87821 0.00000 -145.56665 0.00000 DYNA PRESS> 0.00000 -154.85816 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 -998.65202 235.01507 -1233.66709 284.63289 DYNA PROP> 21.35436 -996.75825 242.32326 1.89377 435.51286 DYNA INTERN> 79.50955 121.33379 0.00000 38.68114 38.91601 DYNA EXTERN> -183.75375 -1179.55982 0.00000 -148.79402 0.00000 DYNA PRESS> 0.00000 -290.34191 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 -999.19571 245.42907 -1244.62478 297.24555 DYNA PROP> 20.79376 -996.64899 252.24145 2.54673 273.82082 DYNA INTERN> 75.55935 109.80575 0.00000 41.18973 32.67364 DYNA EXTERN> -174.72609 -1184.91193 0.00000 -144.21523 0.00000 DYNA PRESS> 0.00000 -182.54721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.01758 242.79613 -1241.81371 294.05673 AVER PROP> 20.80587 -996.74672 249.60595 2.27085 237.90317 AVER INTERN> 77.28066 113.38533 0.00000 38.96055 37.12513 AVER EXTERN> -177.08740 -1181.97892 0.00000 -149.49905 0.00000 AVER PRESS> 0.00000 -158.60211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1400.00000 0.35461 8.73767 8.94078 10.58242 FLUC PROP> 0.62244 0.07014 8.53986 0.38449 253.93897 FLUC INTERN> 5.82521 7.12555 0.00000 4.83700 3.77311 FLUC EXTERN> 6.96252 6.67002 0.00000 2.82803 0.00000 FLUC PRESS> 0.00000 169.29265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.46415733E-05 5.46415733E-05 E AT STEP 0 : -996.77407 -996.77407 CORR. COEFFICIENT : 0.22489868 0.22489868 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.19571 245.42907 -1244.62478 297.24555 DYNA PROP> 20.79376 -994.58648 252.24145 4.60923 273.82082 DYNA INTERN> 75.55935 109.80575 0.00000 41.18973 32.67364 DYNA EXTERN> -174.72609 -1184.91193 0.00000 -144.21523 0.00000 DYNA PRESS> 0.00000 -182.54721 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 -998.81218 227.99420 -1226.80638 276.12973 DYNA PROP> 22.00841 -996.80800 235.33091 2.00418 187.48122 DYNA INTERN> 86.50882 113.38391 0.00000 41.80273 32.74447 DYNA EXTERN> -164.99805 -1188.50457 0.00000 -147.74368 0.00000 DYNA PRESS> 0.00000 -124.98748 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 -999.07659 243.73185 -1242.80844 295.19000 DYNA PROP> 21.14487 -996.86079 250.83412 2.21580 23.84432 DYNA INTERN> 79.74246 116.56180 0.00000 33.93914 35.69236 DYNA EXTERN> -166.26462 -1192.73090 0.00000 -149.74867 0.00000 DYNA PRESS> 0.00000 -15.89621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07659 243.73185 -1242.80844 295.19000 DYNA PROP> 21.14487 -994.92207 250.83412 4.15452 23.84432 DYNA INTERN> 79.74246 116.56180 0.00000 33.93914 35.69236 DYNA EXTERN> -166.26462 -1192.73090 0.00000 -149.74867 0.00000 DYNA PRESS> 0.00000 -15.89621 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 -998.99387 240.08388 -1239.07774 290.77185 DYNA PROP> 21.55186 -996.85451 247.11839 2.13936 423.60610 DYNA INTERN> 82.18602 105.34736 0.00000 42.12917 38.52288 DYNA EXTERN> -165.32191 -1191.41878 0.00000 -150.52248 0.00000 DYNA PRESS> 0.00000 -282.40407 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 -999.01543 240.88601 -1239.90144 291.74333 DYNA PROP> 21.69771 -996.79254 248.04764 2.22290 324.44699 DYNA INTERN> 84.89682 110.45389 0.00000 38.75735 35.91780 DYNA EXTERN> -186.35655 -1172.96229 0.00000 -150.60845 0.00000 DYNA PRESS> 0.00000 -216.29799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.01543 240.88601 -1239.90144 291.74333 DYNA PROP> 21.69771 -994.23587 248.04764 4.77956 324.44699 DYNA INTERN> 84.89682 110.45389 0.00000 38.75735 35.91780 DYNA EXTERN> -186.35655 -1172.96229 0.00000 -150.60845 0.00000 DYNA PRESS> 0.00000 -216.29799 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 -999.13398 248.10506 -1247.23904 300.48651 DYNA PROP> 20.85095 -996.84223 255.16861 2.29174 -86.10175 DYNA INTERN> 73.40923 111.50435 0.00000 40.05384 45.44828 DYNA EXTERN> -174.70526 -1189.11359 0.00000 -153.83590 0.00000 DYNA PRESS> 0.00000 57.40117 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 -999.01986 248.66939 -1247.68925 301.16998 DYNA PROP> 21.06240 -996.81347 255.69656 2.20639 447.21790 DYNA INTERN> 75.17848 121.91542 0.00000 29.30259 36.64669 DYNA EXTERN> -167.22061 -1192.92002 0.00000 -150.59180 0.00000 DYNA PRESS> 0.00000 -298.14526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.01986 248.66939 -1247.68925 301.16998 DYNA PROP> 21.06240 -995.19499 255.69656 3.82487 447.21790 DYNA INTERN> 75.17848 121.91542 0.00000 29.30259 36.64669 DYNA EXTERN> -167.22061 -1192.92002 0.00000 -150.59180 0.00000 DYNA PRESS> 0.00000 -298.14526 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 -999.01556 226.63736 -1225.65292 274.48642 DYNA PROP> 21.35131 -996.74779 233.64632 2.26777 -13.17322 DYNA INTERN> 74.81224 119.49038 0.00000 41.31112 48.47649 DYNA EXTERN> -174.18307 -1186.97813 0.00000 -148.58196 0.00000 DYNA PRESS> 0.00000 8.78215 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 -999.33430 246.79288 -1246.12719 298.89730 DYNA PROP> 21.15896 -996.88755 253.74359 2.44676 652.19982 DYNA INTERN> 80.23409 111.12966 0.00000 37.27305 35.48735 DYNA EXTERN> -176.16099 -1179.88932 0.00000 -154.20104 0.00000 DYNA PRESS> 0.00000 -434.79988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.33430 246.79288 -1246.12719 298.89730 DYNA PROP> 21.15896 -998.84409 253.74359 0.49021 652.19982 DYNA INTERN> 80.23409 111.12966 0.00000 37.27305 35.48735 DYNA EXTERN> -176.16099 -1179.88932 0.00000 -154.20104 0.00000 DYNA PRESS> 0.00000 -434.79988 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 -998.61131 237.73801 -1236.34932 287.93071 DYNA PROP> 22.29832 -996.91111 245.46457 1.70020 229.91423 DYNA INTERN> 81.99848 117.45292 0.00000 29.50696 37.52362 DYNA EXTERN> -163.54375 -1186.11606 0.00000 -153.17150 0.00000 DYNA PRESS> 0.00000 -153.27616 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 -999.69181 245.96266 -1245.65447 297.89180 DYNA PROP> 20.81479 -996.86133 252.72762 2.83048 822.32975 DYNA INTERN> 82.03073 108.23025 0.00000 33.09658 33.99276 DYNA EXTERN> -169.80632 -1179.65966 0.00000 -153.53883 0.00000 DYNA PRESS> 0.00000 -548.21984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.16648 243.06787 -1242.23435 294.38583 AVER PROP> 21.19986 -996.83076 250.07682 2.33573 252.07923 AVER INTERN> 79.90696 113.57723 0.00000 35.44777 37.49959 AVER EXTERN> -174.52151 -1183.45252 0.00000 -150.69187 0.00000 AVER PRESS> 0.00000 -168.05282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1402.00000 0.31898 8.26271 8.45900 10.00719 FLUC PROP> 0.54851 0.05624 8.07832 0.34035 230.36989 FLUC INTERN> 5.84573 6.52499 0.00000 4.47806 4.58444 FLUC EXTERN> 6.30788 7.08850 0.00000 2.25126 0.00000 FLUC PRESS> 0.00000 153.57992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.56379818E-05 -7.56379818E-05 E AT STEP 0 : -996.79290 -996.79290 CORR. COEFFICIENT : -0.38823979 -0.38823979 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.69181 245.96266 -1245.65447 297.89180 DYNA PROP> 20.81479 -997.42217 252.72762 2.26964 822.32975 DYNA INTERN> 82.03073 108.23025 0.00000 33.09658 33.99276 DYNA EXTERN> -169.80632 -1179.65966 0.00000 -153.53883 0.00000 DYNA PRESS> 0.00000 -548.21984 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 -999.27952 240.51913 -1239.79864 291.29899 DYNA PROP> 22.24536 -996.94944 247.88825 2.33007 717.67811 DYNA INTERN> 86.88784 110.46953 0.00000 32.94928 36.26603 DYNA EXTERN> -180.79369 -1171.54151 0.00000 -154.03612 0.00000 DYNA PRESS> 0.00000 -478.45208 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 -999.56727 246.57548 -1246.14275 298.63399 DYNA PROP> 20.79833 -996.84495 253.53106 2.72232 132.90679 DYNA INTERN> 81.02763 116.35860 0.00000 35.24957 36.43715 DYNA EXTERN> -190.31088 -1171.78422 0.00000 -153.12059 0.00000 DYNA PRESS> 0.00000 -88.60453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03807 OLD TEMPERATURE - 298.6340 NEW TEMPERATURE - 321.8039 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8737871 VELOCITY : -6.47353620E-14 2.95254292E-15 2.03189076E-02 ANGULAR MOMENTUM : -93.708227 107.30802 1.43073892E-09 KINETIC ENERGY : 0.72604497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.23623 264.90652 -1246.14275 320.83520 DYNA PROP> 20.79833 -978.91472 271.86574 2.32151 134.86056 DYNA INTERN> 81.02763 116.35860 0.00000 35.24957 36.43715 DYNA EXTERN> -190.31088 -1171.78422 0.00000 -153.12059 0.00000 DYNA PRESS> 0.00000 -89.90704 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 -980.55686 253.68423 -1234.24109 307.24359 DYNA PROP> 21.33570 -978.16894 261.20226 2.38792 51.40164 DYNA INTERN> 74.80116 115.29339 0.00000 40.98703 32.66881 DYNA EXTERN> -154.72610 -1189.28567 0.00000 -153.97971 0.00000 DYNA PRESS> 0.00000 -34.26776 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 -980.83221 259.57515 -1240.40736 314.37824 DYNA PROP> 20.39867 -977.93953 266.35302 2.89267 -36.90464 DYNA INTERN> 74.15709 104.11843 0.00000 38.19253 34.14531 DYNA EXTERN> -166.76194 -1173.93177 0.00000 -150.32701 0.00000 DYNA PRESS> 0.00000 24.60310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98106 OLD TEMPERATURE - 314.3782 NEW TEMPERATURE - 302.5807 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8570751 VELOCITY : -3.98967033E-15 -3.01112913E-15 3.95183425E-03 ANGULAR MOMENTUM : -76.869396 -35.952000 3.21496291E-10 KINETIC ENERGY : 2.74637762E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.61707 249.79028 -1240.40736 302.52753 DYNA PROP> 20.39867 -988.35875 256.56541 2.25832 -38.11625 DYNA INTERN> 74.15709 104.11843 0.00000 38.19253 34.14531 DYNA EXTERN> -166.76194 -1173.93177 0.00000 -150.32701 0.00000 DYNA PRESS> 0.00000 25.41083 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 -989.93412 244.38512 -1234.31924 295.98120 DYNA PROP> 21.72081 -988.08092 251.92984 1.85320 376.56159 DYNA INTERN> 87.44008 109.76395 0.00000 45.42487 28.80733 DYNA EXTERN> -180.82400 -1174.37662 0.00000 -150.55487 0.00000 DYNA PRESS> 0.00000 -251.04106 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 -990.35346 245.78736 -1236.14082 297.67948 DYNA PROP> 20.83317 -987.83714 252.70451 2.51633 649.90896 DYNA INTERN> 82.43388 111.22588 0.00000 50.07182 37.93881 DYNA EXTERN> -181.61509 -1187.98104 0.00000 -148.21509 0.00000 DYNA PRESS> 0.00000 -433.27264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.35346 245.78736 -1236.14082 297.67948 DYNA PROP> 20.83317 -987.10852 252.70451 3.24495 649.90896 DYNA INTERN> 82.43388 111.22588 0.00000 50.07182 37.93881 DYNA EXTERN> -181.61509 -1187.98104 0.00000 -148.21509 0.00000 DYNA PRESS> 0.00000 -433.27264 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 -990.42503 260.54458 -1250.96961 315.55234 DYNA PROP> 20.68101 -987.91824 267.35029 2.50679 -241.41953 DYNA INTERN> 74.07304 116.72566 0.00000 29.71105 36.17711 DYNA EXTERN> -171.70492 -1188.09075 0.00000 -147.86081 0.00000 DYNA PRESS> 0.00000 160.94635 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 -990.34765 248.23833 -1238.58597 300.64791 DYNA PROP> 21.35633 -987.85432 255.19241 2.49333 10.15576 DYNA INTERN> 84.89785 111.19882 0.00000 27.90069 33.72542 DYNA EXTERN> -180.60393 -1166.81661 0.00000 -148.88822 0.00000 DYNA PRESS> 0.00000 -6.77051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99155 OLD TEMPERATURE - 300.6479 NEW TEMPERATURE - 295.5875 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7631683 VELOCITY : 9.07391792E-15 9.66293660E-15 9.87833788E-03 ANGULAR MOMENTUM : -88.632702 -133.00419 9.10217249E-11 KINETIC ENERGY : 0.17160525 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.74524 243.84074 -1238.58597 295.32188 DYNA PROP> 21.35633 -992.43030 250.79389 2.31494 9.73800 DYNA INTERN> 84.89785 111.19882 0.00000 27.90069 33.72542 DYNA EXTERN> -180.60393 -1166.81661 0.00000 -148.88822 0.00000 DYNA PRESS> 0.00000 -6.49200 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 -994.56325 228.82545 -1223.38870 277.13647 DYNA PROP> 21.84246 -992.39295 236.23882 2.17030 556.73884 DYNA INTERN> 85.47988 117.37349 0.00000 38.47951 34.29207 DYNA EXTERN> -178.54390 -1171.54006 0.00000 -148.92969 0.00000 DYNA PRESS> 0.00000 -371.15923 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 -994.15298 226.41262 -1220.56560 274.21423 DYNA PROP> 22.08537 -992.58419 234.18055 1.56880 29.54857 DYNA INTERN> 84.90401 126.65412 0.00000 32.59312 43.52982 DYNA EXTERN> -173.50227 -1184.20956 0.00000 -150.53485 0.00000 DYNA PRESS> 0.00000 -19.69905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.04347 245.91862 -1236.96209 297.83846 AVER PROP> 21.32557 -988.65418 253.09139 2.38929 257.72254 AVER INTERN> 81.10448 112.30725 0.00000 36.85836 37.30104 AVER EXTERN> -174.62760 -1179.12243 0.00000 -150.78318 0.00000 AVER PRESS> 0.00000 -171.81503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1404.00000 6.22200 9.61646 8.76938 11.64675 FLUC PROP> 0.67895 6.23068 9.40435 0.43459 224.12834 FLUC INTERN> 6.27362 6.90139 0.00000 5.01977 4.44536 FLUC EXTERN> 6.95749 6.58578 0.00000 2.32049 0.00000 FLUC PRESS> 0.00000 149.41889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.29330461E-04 -3.29330461E-04 E AT STEP 0 : -988.48935 -988.48935 CORR. COEFFICIENT : -1.52582871E-02 -1.52582871E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.15298 226.41262 -1220.56560 274.21423 DYNA PROP> 22.08537 -994.11531 234.18055 0.03767 29.54857 DYNA INTERN> 84.90401 126.65412 0.00000 32.59312 43.52982 DYNA EXTERN> -173.50227 -1184.20956 0.00000 -150.53485 0.00000 DYNA PRESS> 0.00000 -19.69905 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 -994.81152 238.23246 -1233.04398 288.52955 DYNA PROP> 21.48446 -992.41999 245.48808 2.39153 404.26527 DYNA INTERN> 76.47271 124.82376 0.00000 41.11831 36.09565 DYNA EXTERN> -183.67279 -1177.66492 0.00000 -150.21671 0.00000 DYNA PRESS> 0.00000 -269.51018 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 -994.65212 240.00315 -1234.65527 290.67408 DYNA PROP> 21.76170 -992.37507 247.51073 2.27704 433.12637 DYNA INTERN> 83.39611 119.54895 0.00000 32.36034 39.74777 DYNA EXTERN> -176.38910 -1184.30285 0.00000 -149.01649 0.00000 DYNA PRESS> 0.00000 -288.75091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.65212 240.00315 -1234.65527 290.67408 DYNA PROP> 21.76170 -992.98915 247.51073 1.66297 433.12637 DYNA INTERN> 83.39611 119.54895 0.00000 32.36034 39.74777 DYNA EXTERN> -176.38910 -1184.30285 0.00000 -149.01649 0.00000 DYNA PRESS> 0.00000 -288.75091 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 -994.19886 235.62335 -1229.82221 285.36959 DYNA PROP> 22.49530 -992.40690 243.47880 1.79196 311.84108 DYNA INTERN> 85.96786 121.42595 0.00000 31.31409 36.26031 DYNA EXTERN> -173.02968 -1183.38211 0.00000 -148.37862 0.00000 DYNA PRESS> 0.00000 -207.89405 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 -995.01596 249.87354 -1244.88950 302.62836 DYNA PROP> 21.43703 -992.30013 256.75655 2.71583 1006.79389 DYNA INTERN> 87.83027 112.11616 0.00000 35.18010 35.63728 DYNA EXTERN> -191.64643 -1178.13086 0.00000 -145.87601 0.00000 DYNA PRESS> 0.00000 -671.19593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.01596 249.87354 -1244.88950 302.62836 DYNA PROP> 21.43703 -994.85144 256.75655 0.16453 1006.79389 DYNA INTERN> 87.83027 112.11616 0.00000 35.18010 35.63728 DYNA EXTERN> -191.64643 -1178.13086 0.00000 -145.87601 0.00000 DYNA PRESS> 0.00000 -671.19593 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 -994.77246 257.42756 -1252.20002 311.77723 DYNA PROP> 21.81027 -992.30821 264.62902 2.46425 530.36863 DYNA INTERN> 87.99171 106.90951 0.00000 40.52835 38.27929 DYNA EXTERN> -185.52391 -1193.75432 0.00000 -146.63065 0.00000 DYNA PRESS> 0.00000 -353.57909 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 -994.13662 237.60724 -1231.74386 287.77233 DYNA PROP> 22.58881 -992.33629 245.35829 1.80033 229.42686 DYNA INTERN> 88.11274 110.07218 0.00000 35.44737 41.04350 DYNA EXTERN> -177.12602 -1183.47213 0.00000 -145.82150 0.00000 DYNA PRESS> 0.00000 -152.95124 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> 702600 1405.20000 -994.13662 237.60724 -1231.74386 287.77233 DYNA PROP> 22.58881 -991.14913 245.35829 2.98749 229.42686 DYNA INTERN> 88.11274 110.07218 0.00000 35.44737 41.04350 DYNA EXTERN> -177.12602 -1183.47213 0.00000 -145.82150 0.00000 DYNA PRESS> 0.00000 -152.95124 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 -995.38360 251.69582 -1247.07943 304.83538 DYNA PROP> 20.51362 -992.46509 258.46400 2.91851 473.15832 DYNA INTERN> 75.07822 118.16850 0.00000 32.88970 34.05871 DYNA EXTERN> -173.09245 -1184.21366 0.00000 -149.96844 0.00000 DYNA PRESS> 0.00000 -315.43888 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 -994.60165 240.91498 -1235.51663 291.77842 DYNA PROP> 21.97464 -992.69413 248.49940 1.90752 669.21989 DYNA INTERN> 85.93557 113.96974 0.00000 30.10879 36.45075 DYNA EXTERN> -174.56988 -1177.98110 0.00000 -149.43048 0.00000 DYNA PRESS> 0.00000 -446.14659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60165 240.91498 -1235.51663 291.77842 DYNA PROP> 21.97464 -993.36503 248.49940 1.23662 669.21989 DYNA INTERN> 85.93557 113.96974 0.00000 30.10879 36.45075 DYNA EXTERN> -174.56988 -1177.98110 0.00000 -149.43048 0.00000 DYNA PRESS> 0.00000 -446.14659 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 -995.11645 249.70205 -1244.81850 302.42067 DYNA PROP> 20.59808 -992.56770 256.64423 2.54875 103.41825 DYNA INTERN> 75.89783 106.27696 0.00000 34.62970 35.59955 DYNA EXTERN> -170.69857 -1175.74870 0.00000 -150.77529 0.00000 DYNA PRESS> 0.00000 -68.94550 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 -994.80513 246.35792 -1241.16305 298.37051 DYNA PROP> 21.14453 -992.47066 253.49780 2.33447 181.18289 DYNA INTERN> 81.87561 111.84178 0.00000 35.05141 39.05315 DYNA EXTERN> -171.85767 -1189.00691 0.00000 -148.12042 0.00000 DYNA PRESS> 0.00000 -120.78860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.81482 244.85640 -1239.67121 296.55197 AVER PROP> 21.41174 -992.40799 252.07249 2.40682 256.20532 AVER INTERN> 80.71254 112.87408 0.00000 35.45164 37.85242 AVER EXTERN> -175.58515 -1182.76417 0.00000 -148.21257 0.00000 AVER PRESS> 0.00000 -170.80355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1406.00000 0.39407 9.00234 9.23034 10.90297 FLUC PROP> 0.66298 0.12230 8.77699 0.41231 264.75920 FLUC INTERN> 6.43048 7.08393 0.00000 4.21461 3.93853 FLUC EXTERN> 6.44327 6.94154 0.00000 2.10091 0.00000 FLUC PRESS> 0.00000 176.50614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70841538E-04 -1.70841538E-04 E AT STEP 0 : -992.32249 -992.32249 CORR. COEFFICIENT : -0.40326449 -0.40326449 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.80513 246.35792 -1241.16305 298.37051 DYNA PROP> 21.14453 -991.87815 253.49780 2.92698 181.18289 DYNA INTERN> 81.87561 111.84178 0.00000 35.05141 39.05315 DYNA EXTERN> -171.85767 -1189.00691 0.00000 -148.12042 0.00000 DYNA PRESS> 0.00000 -120.78860 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 -994.41389 240.98976 -1235.40365 291.86899 DYNA PROP> 21.76066 -992.41983 248.38494 1.99406 382.43551 DYNA INTERN> 88.56854 107.09391 0.00000 33.50490 40.57860 DYNA EXTERN> -174.90428 -1182.46812 0.00000 -147.77720 0.00000 DYNA PRESS> 0.00000 -254.95701 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 -994.32273 233.77763 -1228.10037 283.13419 DYNA PROP> 21.57707 -992.52137 241.22126 1.80137 76.42596 DYNA INTERN> 77.64478 123.78388 0.00000 40.50721 45.16077 DYNA EXTERN> -177.27756 -1189.21515 0.00000 -148.70430 0.00000 DYNA PRESS> 0.00000 -50.95064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.32273 233.77763 -1228.10037 283.13419 DYNA PROP> 21.57707 -993.76647 241.22126 0.55627 76.42596 DYNA INTERN> 77.64478 123.78388 0.00000 40.50721 45.16077 DYNA EXTERN> -177.27756 -1189.21515 0.00000 -148.70430 0.00000 DYNA PRESS> 0.00000 -50.95064 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 -995.07625 244.72170 -1239.79795 296.38884 DYNA PROP> 20.48158 -992.36757 251.29489 2.70868 213.31323 DYNA INTERN> 73.77953 103.81319 0.00000 41.78199 43.65995 DYNA EXTERN> -172.64212 -1178.98468 0.00000 -151.20581 0.00000 DYNA PRESS> 0.00000 -142.20882 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 -994.28038 247.54162 -1241.82199 299.80411 DYNA PROP> 21.25311 -992.46191 254.76049 1.81847 257.54128 DYNA INTERN> 76.79265 118.23650 0.00000 31.16023 40.70000 DYNA EXTERN> -184.98309 -1173.52988 0.00000 -150.19840 0.00000 DYNA PRESS> 0.00000 -171.69419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28038 247.54162 -1241.82199 299.80411 DYNA PROP> 21.25311 -993.51349 254.76049 0.76689 257.54128 DYNA INTERN> 76.79265 118.23650 0.00000 31.16023 40.70000 DYNA EXTERN> -184.98309 -1173.52988 0.00000 -150.19840 0.00000 DYNA PRESS> 0.00000 -171.69419 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 -995.01649 253.06121 -1248.07771 306.48904 DYNA PROP> 20.49362 -992.42896 259.59358 2.58753 335.12888 DYNA INTERN> 68.05149 111.51815 0.00000 34.37133 37.67035 DYNA EXTERN> -166.65978 -1181.83295 0.00000 -151.19630 0.00000 DYNA PRESS> 0.00000 -223.41926 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 -994.58903 238.73867 -1233.32770 289.14263 DYNA PROP> 21.17427 -992.40004 245.61578 2.18899 59.18676 DYNA INTERN> 70.94201 102.24044 0.00000 50.11286 45.59469 DYNA EXTERN> -166.52709 -1187.51425 0.00000 -148.17637 0.00000 DYNA PRESS> 0.00000 -39.45784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58903 238.73867 -1233.32770 289.14263 DYNA PROP> 21.17427 -991.40523 245.61578 3.18381 59.18676 DYNA INTERN> 70.94201 102.24044 0.00000 50.11286 45.59469 DYNA EXTERN> -166.52709 -1187.51425 0.00000 -148.17637 0.00000 DYNA PRESS> 0.00000 -39.45784 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 -994.90396 243.02332 -1237.92729 294.33189 DYNA PROP> 20.52993 -992.38283 249.58247 2.52113 425.88914 DYNA INTERN> 82.58142 116.11613 0.00000 39.28427 33.61431 DYNA EXTERN> -183.63865 -1175.32589 0.00000 -150.55887 0.00000 DYNA PRESS> 0.00000 -283.92609 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 -995.01985 252.89021 -1247.91006 306.28193 DYNA PROP> 20.32269 -992.30547 259.51460 2.71438 532.05822 DYNA INTERN> 79.13132 110.22305 0.00000 41.12197 39.80784 DYNA EXTERN> -184.63718 -1186.47010 0.00000 -147.08696 0.00000 DYNA PRESS> 0.00000 -354.70548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.01985 252.89021 -1247.91006 306.28193 DYNA PROP> 20.32269 -991.92603 259.51460 3.09382 532.05822 DYNA INTERN> 79.13132 110.22305 0.00000 41.12197 39.80784 DYNA EXTERN> -184.63718 -1186.47010 0.00000 -147.08696 0.00000 DYNA PRESS> 0.00000 -354.70548 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 -995.11246 251.39543 -1246.50789 304.47157 DYNA PROP> 20.38807 -992.31998 257.88182 2.79248 134.13304 DYNA INTERN> 75.96536 104.58986 0.00000 36.46368 32.22656 DYNA EXTERN> -169.27895 -1179.71875 0.00000 -146.75565 0.00000 DYNA PRESS> 0.00000 -89.42203 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 -995.07566 258.33176 -1253.40742 312.87234 DYNA PROP> 20.25345 -992.37142 264.92901 2.70424 -78.23036 DYNA INTERN> 73.11183 103.46939 0.00000 33.22063 43.60165 DYNA EXTERN> -167.89842 -1190.43233 0.00000 -148.48017 0.00000 DYNA PRESS> 0.00000 52.15357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.71621 244.44254 -1239.15874 296.05073 AVER PROP> 21.04242 -992.40652 251.37019 2.30968 239.62172 AVER INTERN> 78.46778 110.95129 0.00000 38.76844 38.75085 AVER EXTERN> -172.69162 -1184.46661 0.00000 -148.93887 0.00000 AVER PRESS> 0.00000 -159.74781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1408.00000 0.38084 8.08607 8.33057 9.79325 FLUC PROP> 0.68972 0.06736 7.88690 0.41158 242.59730 FLUC INTERN> 6.70581 7.32641 0.00000 4.57404 4.71713 FLUC EXTERN> 6.36138 7.67249 0.00000 1.86310 0.00000 FLUC PRESS> 0.00000 161.73153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20304705E-04 1.20304705E-04 E AT STEP 0 : -992.46674 -992.46674 CORR. COEFFICIENT : 0.51556025 0.51556025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.07566 258.33176 -1253.40742 312.87234 DYNA PROP> 20.25345 -991.74461 264.92901 3.33104 -78.23036 DYNA INTERN> 73.11183 103.46939 0.00000 33.22063 43.60165 DYNA EXTERN> -167.89842 -1190.43233 0.00000 -148.48017 0.00000 DYNA PRESS> 0.00000 52.15357 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 -995.18722 255.50055 -1250.68777 309.44338 DYNA PROP> 20.89320 -992.39082 262.16287 2.79641 715.83993 DYNA INTERN> 89.56258 110.63383 0.00000 32.81577 36.82391 DYNA EXTERN> -184.11918 -1183.77697 0.00000 -152.62771 0.00000 DYNA PRESS> 0.00000 -477.22662 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 -994.99519 249.95197 -1244.94716 302.72335 DYNA PROP> 21.26141 -992.61597 257.00939 2.37922 432.59016 DYNA INTERN> 73.07953 132.15271 0.00000 35.94621 34.57185 DYNA EXTERN> -185.47364 -1180.61190 0.00000 -154.61192 0.00000 DYNA PRESS> 0.00000 -288.39344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99519 249.95197 -1244.94716 302.72335 DYNA PROP> 21.26141 -992.49456 257.00939 2.50063 432.59016 DYNA INTERN> 73.07953 132.15271 0.00000 35.94621 34.57185 DYNA EXTERN> -185.47364 -1180.61190 0.00000 -154.61192 0.00000 DYNA PRESS> 0.00000 -288.39344 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 -995.28257 248.67026 -1243.95282 301.17104 DYNA PROP> 20.50783 -992.63853 255.50787 2.64404 324.02103 DYNA INTERN> 82.37086 111.03937 0.00000 37.93171 32.27339 DYNA EXTERN> -180.34021 -1172.36318 0.00000 -154.86476 0.00000 DYNA PRESS> 0.00000 -216.01402 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 -994.77559 245.75732 -1240.53291 297.64310 DYNA PROP> 21.65357 -992.49724 253.03476 2.27835 -93.46680 DYNA INTERN> 77.05676 112.97467 0.00000 36.61200 41.82839 DYNA EXTERN> -156.94808 -1205.47258 0.00000 -146.58409 0.00000 DYNA PRESS> 0.00000 62.31120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.77559 245.75732 -1240.53291 297.64310 DYNA PROP> 21.65357 -993.17904 253.03476 1.59655 -93.46680 DYNA INTERN> 77.05676 112.97467 0.00000 36.61200 41.82839 DYNA EXTERN> -156.94808 -1205.47258 0.00000 -146.58409 0.00000 DYNA PRESS> 0.00000 62.31120 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 -994.91307 252.13274 -1247.04581 305.36454 DYNA PROP> 21.04880 -992.37831 259.23530 2.53475 268.26050 DYNA INTERN> 77.79251 110.88462 0.00000 39.35665 38.15315 DYNA EXTERN> -172.89085 -1197.51967 0.00000 -142.82221 0.00000 DYNA PRESS> 0.00000 -178.84033 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 -995.05399 249.71378 -1244.76777 302.43487 DYNA PROP> 21.06805 -992.38243 256.57127 2.67156 -145.42282 DYNA INTERN> 81.69531 99.76620 0.00000 44.63758 37.43091 DYNA EXTERN> -174.28674 -1188.54666 0.00000 -145.46437 0.00000 DYNA PRESS> 0.00000 96.94855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.05399 249.71378 -1244.76777 302.43487 DYNA PROP> 21.06805 -993.46166 256.57127 1.59233 -145.42282 DYNA INTERN> 81.69531 99.76620 0.00000 44.63758 37.43091 DYNA EXTERN> -174.28674 -1188.54666 0.00000 -145.46437 0.00000 DYNA PRESS> 0.00000 96.94855 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 -994.58833 239.16054 -1233.74887 289.65357 DYNA PROP> 22.01557 -992.58757 246.57654 2.00076 666.56879 DYNA INTERN> 86.40994 116.63676 0.00000 37.11301 31.97247 DYNA EXTERN> -178.37122 -1176.58224 0.00000 -150.92758 0.00000 DYNA PRESS> 0.00000 -444.37919 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 -994.93342 235.31537 -1230.24880 284.99659 DYNA PROP> 21.81083 -992.52689 242.52979 2.40653 968.55405 DYNA INTERN> 87.85271 113.88252 0.00000 42.31491 33.87623 DYNA EXTERN> -181.91411 -1172.89233 0.00000 -153.36873 0.00000 DYNA PRESS> 0.00000 -645.70270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93342 235.31537 -1230.24880 284.99659 DYNA PROP> 21.81083 -992.22289 242.52979 2.71054 968.55405 DYNA INTERN> 87.85271 113.88252 0.00000 42.31491 33.87623 DYNA EXTERN> -181.91411 -1172.89233 0.00000 -153.36873 0.00000 DYNA PRESS> 0.00000 -645.70270 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 -994.57662 247.32956 -1241.90618 299.54728 DYNA PROP> 21.45753 -992.44953 254.48826 2.12709 -25.10083 DYNA INTERN> 73.75033 108.26725 0.00000 35.37420 43.02417 DYNA EXTERN> -166.75939 -1188.67828 0.00000 -146.88446 0.00000 DYNA PRESS> 0.00000 16.73389 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 -994.00289 222.63748 -1216.64038 269.64207 DYNA PROP> 22.15742 -992.45379 230.46493 1.54911 -130.33700 DYNA INTERN> 81.06501 133.65358 0.00000 37.35142 40.91684 DYNA EXTERN> -176.06513 -1187.08751 0.00000 -146.47458 0.00000 DYNA PRESS> 0.00000 86.89134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.84952 245.60814 -1240.45766 297.46243 AVER PROP> 21.32708 -992.48424 252.70730 2.36528 256.33080 AVER INTERN> 80.73597 111.91283 0.00000 38.48829 36.91527 AVER EXTERN> -174.48523 -1184.43541 0.00000 -149.58938 0.00000 AVER PRESS> 0.00000 -170.88720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1410.00000 0.33233 8.13855 8.32077 9.85681 FLUC PROP> 0.55140 0.08881 7.95322 0.35026 293.22576 FLUC INTERN> 6.11503 7.34919 0.00000 4.27587 4.65568 FLUC EXTERN> 7.25334 8.36168 0.00000 3.78364 0.00000 FLUC PRESS> 0.00000 195.48384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05919251E-05 2.05919251E-05 E AT STEP 0 : -992.49454 -992.49454 CORR. COEFFICIENT : 6.69311710E-02 6.69311710E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00289 222.63748 -1216.64038 269.64207 DYNA PROP> 22.15742 -991.28419 230.46493 2.71870 -130.33700 DYNA INTERN> 81.06501 133.65358 0.00000 37.35142 40.91684 DYNA EXTERN> -176.06513 -1187.08751 0.00000 -146.47458 0.00000 DYNA PRESS> 0.00000 86.89134 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 -995.05636 249.58303 -1244.63939 302.27652 DYNA PROP> 20.24109 -992.49579 256.46541 2.56057 214.24160 DYNA INTERN> 76.12177 124.26286 0.00000 37.57550 31.62018 DYNA EXTERN> -181.49253 -1179.15379 0.00000 -153.57339 0.00000 DYNA PRESS> 0.00000 -142.82773 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 -994.93231 245.82153 -1240.75384 297.72086 DYNA PROP> 21.19365 -992.58015 253.09951 2.35216 206.36446 DYNA INTERN> 70.30437 112.94257 0.00000 37.00724 35.10780 DYNA EXTERN> -164.52069 -1176.43760 0.00000 -155.15754 0.00000 DYNA PRESS> 0.00000 -137.57631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93231 245.82153 -1240.75384 297.72086 DYNA PROP> 21.19365 -990.44926 253.09951 4.48304 206.36446 DYNA INTERN> 70.30437 112.94257 0.00000 37.00724 35.10780 DYNA EXTERN> -164.52069 -1176.43760 0.00000 -155.15754 0.00000 DYNA PRESS> 0.00000 -137.57631 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 -994.70677 237.30643 -1232.01320 287.40801 DYNA PROP> 21.18666 -992.46706 244.47697 2.23971 122.63346 DYNA INTERN> 82.02821 113.20332 0.00000 39.29300 45.43026 DYNA EXTERN> -178.70608 -1182.95111 0.00000 -150.31081 0.00000 DYNA PRESS> 0.00000 -81.75564 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 -994.53242 244.92384 -1239.45626 296.63365 DYNA PROP> 21.36946 -992.37000 252.17167 2.16242 106.86377 DYNA INTERN> 76.90004 117.77684 0.00000 33.49791 42.76633 DYNA EXTERN> -167.36215 -1196.44756 0.00000 -146.58768 0.00000 DYNA PRESS> 0.00000 -71.24251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.53242 244.92384 -1239.45626 296.63365 DYNA PROP> 21.36946 -992.32997 252.17167 2.20245 106.86377 DYNA INTERN> 76.90004 117.77684 0.00000 33.49791 42.76633 DYNA EXTERN> -167.36215 -1196.44756 0.00000 -146.58768 0.00000 DYNA PRESS> 0.00000 -71.24251 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 -994.47527 244.11971 -1238.59498 295.65975 DYNA PROP> 22.00646 -992.40515 251.59720 2.07012 509.26089 DYNA INTERN> 80.25993 111.62735 0.00000 42.11557 43.71654 DYNA EXTERN> -171.50996 -1195.04134 0.00000 -149.76306 0.00000 DYNA PRESS> 0.00000 -339.50726 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 -995.40561 242.22936 -1237.63498 293.37030 DYNA PROP> 20.00914 -992.31628 248.54453 3.08933 137.75750 DYNA INTERN> 70.53659 106.69229 0.00000 37.54942 48.19436 DYNA EXTERN> -166.11272 -1180.81487 0.00000 -153.68004 0.00000 DYNA PRESS> 0.00000 -91.83833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.40561 242.22936 -1237.63498 293.37030 DYNA PROP> 20.00914 -990.96072 248.54453 4.44489 137.75750 DYNA INTERN> 70.53659 106.69229 0.00000 37.54942 48.19436 DYNA EXTERN> -166.11272 -1180.81487 0.00000 -153.68004 0.00000 DYNA PRESS> 0.00000 -91.83833 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 -994.13870 235.30728 -1229.44598 284.98679 DYNA PROP> 22.10681 -992.56717 242.96544 1.57153 176.63233 DYNA INTERN> 86.71659 125.98256 0.00000 31.56437 39.74431 DYNA EXTERN> -173.55089 -1188.07829 0.00000 -151.82463 0.00000 DYNA PRESS> 0.00000 -117.75489 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 -995.09857 259.18293 -1254.28150 313.90321 DYNA PROP> 20.49323 -992.36064 265.66009 2.73792 181.07103 DYNA INTERN> 73.27359 113.15118 0.00000 32.10066 36.04178 DYNA EXTERN> -168.81297 -1192.91083 0.00000 -147.12491 0.00000 DYNA PRESS> 0.00000 -120.71402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09857 259.18293 -1254.28150 313.90321 DYNA PROP> 20.49323 -992.22784 265.66009 2.87073 181.07103 DYNA INTERN> 73.27359 113.15118 0.00000 32.10066 36.04178 DYNA EXTERN> -168.81297 -1192.91083 0.00000 -147.12491 0.00000 DYNA PRESS> 0.00000 -120.71402 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 -994.61153 240.00221 -1234.61374 290.67294 DYNA PROP> 20.77786 -992.46767 246.75864 2.14386 336.29999 DYNA INTERN> 72.66839 113.11097 0.00000 48.61264 36.11728 DYNA EXTERN> -184.14857 -1172.58910 0.00000 -148.38535 0.00000 DYNA PRESS> 0.00000 -224.20000 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 -995.38534 261.04429 -1256.42963 316.15755 DYNA PROP> 19.60398 -992.38963 267.14395 2.99570 338.26262 DYNA INTERN> 76.26397 103.56497 0.00000 40.84506 38.51101 DYNA EXTERN> -179.20611 -1184.29194 0.00000 -152.11660 0.00000 DYNA PRESS> 0.00000 -225.50842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.78732 246.19124 -1240.97856 298.16864 AVER PROP> 21.08204 -992.45391 253.18654 2.33341 257.53517 AVER INTERN> 78.96169 112.60695 0.00000 38.87234 38.41284 AVER EXTERN> -173.84990 -1185.25970 0.00000 -150.72280 0.00000 AVER PRESS> 0.00000 -171.69011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1412.00000 0.39451 8.59941 8.84089 10.41497 FLUC PROP> 0.67990 0.08734 8.37216 0.42172 232.46951 FLUC INTERN> 5.76910 7.20681 0.00000 5.20221 4.47695 FLUC EXTERN> 6.66084 8.25112 0.00000 2.83279 0.00000 FLUC PRESS> 0.00000 154.97967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04022876E-04 1.04022876E-04 E AT STEP 0 : -992.50598 -992.50598 CORR. COEFFICIENT : 0.34379605 0.34379605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.38534 261.04429 -1256.42963 316.15755 DYNA PROP> 19.60398 -991.42618 267.14395 3.95915 338.26262 DYNA INTERN> 76.26397 103.56497 0.00000 40.84506 38.51101 DYNA EXTERN> -179.20611 -1184.29194 0.00000 -152.11660 0.00000 DYNA PRESS> 0.00000 -225.50842 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 -994.16905 243.98939 -1238.15844 295.50191 DYNA PROP> 21.67354 -992.40445 251.33263 1.76460 289.41411 DYNA INTERN> 85.44177 117.20834 0.00000 38.70648 34.61841 DYNA EXTERN> -187.45224 -1177.32400 0.00000 -149.35720 0.00000 DYNA PRESS> 0.00000 -192.94274 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 -995.04334 251.16681 -1246.21015 304.19467 DYNA PROP> 19.98524 -992.16719 257.55229 2.87616 434.05084 DYNA INTERN> 82.02104 112.11506 0.00000 36.23977 35.23382 DYNA EXTERN> -180.62420 -1182.79337 0.00000 -148.40227 0.00000 DYNA PRESS> 0.00000 -289.36723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.04334 251.16681 -1246.21015 304.19467 DYNA PROP> 19.98524 -989.79419 257.55229 5.24916 434.05084 DYNA INTERN> 82.02104 112.11506 0.00000 36.23977 35.23382 DYNA EXTERN> -180.62420 -1182.79337 0.00000 -148.40227 0.00000 DYNA PRESS> 0.00000 -289.36723 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 -994.70065 246.74401 -1241.44465 298.83811 DYNA PROP> 20.23744 -992.17945 253.16050 2.52120 234.91097 DYNA INTERN> 74.08414 110.32126 0.00000 33.09454 41.53058 DYNA EXTERN> -172.20450 -1182.90489 0.00000 -145.36578 0.00000 DYNA PRESS> 0.00000 -156.60731 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 -994.40018 249.36209 -1243.76227 302.00893 DYNA PROP> 20.55909 -992.12394 255.98680 2.27624 154.65113 DYNA INTERN> 81.17758 108.79687 0.00000 31.35770 35.68671 DYNA EXTERN> -169.38918 -1187.41293 0.00000 -143.97901 0.00000 DYNA PRESS> 0.00000 -103.10076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.40018 249.36209 -1243.76227 302.00893 DYNA PROP> 20.55909 -993.70474 255.98680 0.69544 154.65113 DYNA INTERN> 81.17758 108.79687 0.00000 31.35770 35.68671 DYNA EXTERN> -169.38918 -1187.41293 0.00000 -143.97901 0.00000 DYNA PRESS> 0.00000 -103.10076 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 -994.61733 254.77957 -1249.39689 308.57018 DYNA PROP> 20.58695 -992.32500 261.31798 2.29233 189.61951 DYNA INTERN> 80.44033 111.99147 0.00000 40.58402 39.92669 DYNA EXTERN> -180.77485 -1192.58338 0.00000 -148.98117 0.00000 DYNA PRESS> 0.00000 -126.41300 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 -995.14243 245.23983 -1240.38225 297.01635 DYNA PROP> 19.33483 -992.21213 251.27168 2.93030 -160.51674 DYNA INTERN> 71.55127 126.44598 0.00000 37.73650 36.50514 DYNA EXTERN> -173.25348 -1189.98402 0.00000 -149.38364 0.00000 DYNA PRESS> 0.00000 107.01116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99270 OLD TEMPERATURE - 297.0164 NEW TEMPERATURE - 292.6951 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.6709155 VELOCITY : -3.24013618E-14 -9.23010573E-15 7.32176309E-03 ANGULAR MOMENTUM : 300.67181 15.390739 -6.31127339E-10 KINETIC ENERGY : 9.42744818E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07566 241.30660 -1240.38225 292.25272 DYNA PROP> 19.33483 -997.06545 247.33744 2.01021 -160.99666 DYNA INTERN> 71.55127 126.44598 0.00000 37.73650 36.50514 DYNA EXTERN> -173.25348 -1189.98402 0.00000 -149.38364 0.00000 DYNA PRESS> 0.00000 107.33111 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 -998.83687 247.81736 -1246.65423 300.13807 DYNA PROP> 20.07425 -996.27178 254.01285 2.56509 600.36437 DYNA INTERN> 73.19205 112.15261 0.00000 35.83392 38.24163 DYNA EXTERN> -170.52206 -1187.77107 0.00000 -147.78130 0.00000 DYNA PRESS> 0.00000 -400.24292 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 -999.23911 252.26710 -1251.50621 305.52726 DYNA PROP> 19.42600 -996.24782 258.04904 2.99129 214.08748 DYNA INTERN> 74.75938 98.20858 0.00000 45.97791 34.24084 DYNA EXTERN> -176.00623 -1181.55233 0.00000 -147.13435 0.00000 DYNA PRESS> 0.00000 -142.72499 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> 706800 1413.60000 -999.23911 252.26710 -1251.50621 305.52726 DYNA PROP> 19.42600 -998.41536 258.04904 0.82375 214.08748 DYNA INTERN> 74.75938 98.20858 0.00000 45.97791 34.24084 DYNA EXTERN> -176.00623 -1181.55233 0.00000 -147.13435 0.00000 DYNA PRESS> 0.00000 -142.72499 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 -997.38979 225.01198 -1222.40177 272.51788 DYNA PROP> 22.55883 -996.41992 232.88291 0.96987 266.40777 DYNA INTERN> 79.71803 131.26586 0.00000 40.30572 41.71907 DYNA EXTERN> -180.11351 -1188.27494 0.00000 -147.02199 0.00000 DYNA PRESS> 0.00000 -177.60518 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 -998.91895 237.51779 -1236.43674 287.66399 DYNA PROP> 19.73102 -996.30777 243.84246 2.61118 753.59125 DYNA INTERN> 81.64909 117.21150 0.00000 37.50687 38.72142 DYNA EXTERN> -181.94327 -1185.79783 0.00000 -143.78452 0.00000 DYNA PRESS> 0.00000 -502.39417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.09649 245.66307 -1241.75956 297.52895 AVER PROP> 20.61938 -993.87619 252.32721 2.22029 259.10077 AVER INTERN> 78.67293 114.45324 0.00000 39.22699 37.33589 AVER EXTERN> -178.55871 -1185.40439 0.00000 -147.48549 0.00000 AVER PRESS> 0.00000 -172.73385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1414.00000 1.99086 8.62675 8.48926 10.44808 FLUC PROP> 0.63009 1.98164 8.42809 0.39323 262.31878 FLUC INTERN> 5.85124 7.24723 0.00000 4.44863 4.26395 FLUC EXTERN> 6.07096 6.17542 0.00000 2.24976 0.00000 FLUC PRESS> 0.00000 174.87919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.78512744E-03 -5.78512744E-03 E AT STEP 0 : -990.98074 -990.98074 CORR. COEFFICIENT : -0.84274915 -0.84274915 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91895 237.51779 -1236.43674 287.66399 DYNA PROP> 19.73102 -997.51169 243.84246 1.40726 753.59125 DYNA INTERN> 81.64909 117.21150 0.00000 37.50687 38.72142 DYNA EXTERN> -181.94327 -1185.79783 0.00000 -143.78452 0.00000 DYNA PRESS> 0.00000 -502.39417 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 -997.95149 238.99582 -1236.94731 289.45407 DYNA PROP> 21.21015 -996.36445 245.99980 1.58704 37.56435 DYNA INTERN> 83.21732 116.80587 0.00000 47.33900 29.78125 DYNA EXTERN> -184.56228 -1187.10869 0.00000 -142.41978 0.00000 DYNA PRESS> 0.00000 -25.04290 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 -997.95990 240.22187 -1238.18177 290.93897 DYNA PROP> 20.65771 -996.36171 247.17593 1.59819 -294.95513 DYNA INTERN> 76.50093 118.51521 0.00000 41.25362 35.03820 DYNA EXTERN> -183.58069 -1179.24122 0.00000 -146.66782 0.00000 DYNA PRESS> 0.00000 196.63675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95990 240.22187 -1238.18177 290.93897 DYNA PROP> 20.65771 -995.97633 247.17593 1.98357 -294.95513 DYNA INTERN> 76.50093 118.51521 0.00000 41.25362 35.03820 DYNA EXTERN> -183.58069 -1179.24122 0.00000 -146.66782 0.00000 DYNA PRESS> 0.00000 196.63675 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 -998.67540 244.64428 -1243.31967 296.29506 DYNA PROP> 20.85848 -996.40482 251.24049 2.27057 484.90387 DYNA INTERN> 81.19575 108.22948 0.00000 36.25719 39.78208 DYNA EXTERN> -184.53824 -1174.52076 0.00000 -149.72518 0.00000 DYNA PRESS> 0.00000 -323.26925 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 -998.00359 237.76101 -1235.76461 287.95857 DYNA PROP> 21.62845 -996.46338 245.01079 1.54022 311.60024 DYNA INTERN> 89.80340 114.64665 0.00000 39.62527 42.36088 DYNA EXTERN> -181.09042 -1189.51276 0.00000 -151.59763 0.00000 DYNA PRESS> 0.00000 -207.73349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00359 237.76101 -1235.76461 287.95857 DYNA PROP> 21.62845 -994.40717 245.01079 3.59643 311.60024 DYNA INTERN> 89.80340 114.64665 0.00000 39.62527 42.36088 DYNA EXTERN> -181.09042 -1189.51276 0.00000 -151.59763 0.00000 DYNA PRESS> 0.00000 -207.73349 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 -999.12123 252.75586 -1251.87709 306.11921 DYNA PROP> 19.57807 -996.39922 258.70158 2.72201 305.40269 DYNA INTERN> 72.13384 112.02916 0.00000 43.73025 32.76630 DYNA EXTERN> -190.64666 -1168.40898 0.00000 -153.48101 0.00000 DYNA PRESS> 0.00000 -203.60179 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 -998.22333 241.11622 -1239.33955 292.02215 DYNA PROP> 20.80880 -996.30122 247.77594 1.92210 475.65254 DYNA INTERN> 77.31681 115.42948 0.00000 34.11912 48.62719 DYNA EXTERN> -180.78104 -1185.87584 0.00000 -148.17528 0.00000 DYNA PRESS> 0.00000 -317.10170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22333 241.11622 -1239.33955 292.02215 DYNA PROP> 20.80880 -996.74981 247.77594 1.47352 475.65254 DYNA INTERN> 77.31681 115.42948 0.00000 34.11912 48.62719 DYNA EXTERN> -180.78104 -1185.87584 0.00000 -148.17528 0.00000 DYNA PRESS> 0.00000 -317.10170 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 -998.20058 250.75725 -1248.95783 303.69865 DYNA PROP> 20.99539 -996.15182 257.35220 2.04876 311.68328 DYNA INTERN> 77.22907 118.13872 0.00000 33.31245 30.94301 DYNA EXTERN> -169.41730 -1191.10418 0.00000 -148.05961 0.00000 DYNA PRESS> 0.00000 -207.78885 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 -998.43402 237.11210 -1235.54613 287.17265 DYNA PROP> 20.17511 -996.22775 243.61023 2.20628 108.90321 DYNA INTERN> 73.75875 116.58763 0.00000 35.92998 32.70556 DYNA EXTERN> -161.75912 -1185.47557 0.00000 -147.29337 0.00000 DYNA PRESS> 0.00000 -72.60214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43402 237.11210 -1235.54613 287.17265 DYNA PROP> 20.17511 -998.45487 243.61023 -0.02085 108.90321 DYNA INTERN> 73.75875 116.58763 0.00000 35.92998 32.70556 DYNA EXTERN> -161.75912 -1185.47557 0.00000 -147.29337 0.00000 DYNA PRESS> 0.00000 -72.60214 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 -998.23937 241.40163 -1239.64099 292.36781 DYNA PROP> 20.78080 -996.21766 248.07056 2.02171 128.66833 DYNA INTERN> 77.20637 112.67673 0.00000 37.06428 33.31103 DYNA EXTERN> -183.29446 -1169.36709 0.00000 -147.23786 0.00000 DYNA PRESS> 0.00000 -85.77889 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 -998.70825 252.91222 -1251.62047 306.30859 DYNA PROP> 19.79644 -996.21631 259.25777 2.49194 86.81187 DYNA INTERN> 72.05366 120.03572 0.00000 39.47060 30.63093 DYNA EXTERN> -187.76594 -1178.12231 0.00000 -147.92312 0.00000 DYNA PRESS> 0.00000 -57.87458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.47307 244.82676 -1243.29983 296.51607 AVER PROP> 20.46782 -996.29449 251.36337 2.17858 233.87250 AVER INTERN> 78.13485 114.94271 0.00000 38.09573 36.52876 AVER EXTERN> -180.64474 -1182.39072 0.00000 -147.96643 0.00000 AVER PRESS> 0.00000 -155.91500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1416.00000 0.38149 8.49798 8.72495 10.29212 FLUC PROP> 0.64141 0.10883 8.28057 0.40074 290.33757 FLUC INTERN> 6.15422 6.92688 0.00000 4.44779 4.11695 FLUC EXTERN> 6.15522 6.54297 0.00000 3.00225 0.00000 FLUC PRESS> 0.00000 193.55838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73299574E-04 1.73299574E-04 E AT STEP 0 : -996.38123 -996.38123 CORR. COEFFICIENT : 0.45968528 0.45968528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.70825 252.91222 -1251.62047 306.30859 DYNA PROP> 19.79644 -997.92760 259.25777 0.78066 86.81187 DYNA INTERN> 72.05366 120.03572 0.00000 39.47060 30.63093 DYNA EXTERN> -187.76594 -1178.12231 0.00000 -147.92312 0.00000 DYNA PRESS> 0.00000 -57.87458 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 -998.35382 233.95276 -1232.30658 283.34629 DYNA PROP> 20.59620 -996.31614 240.67848 2.03768 439.24262 DYNA INTERN> 79.02050 113.55115 0.00000 44.29568 41.31561 DYNA EXTERN> -183.27228 -1176.00975 0.00000 -151.20749 0.00000 DYNA PRESS> 0.00000 -292.82842 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 -998.78557 241.66849 -1240.45405 292.69101 DYNA PROP> 19.54798 -996.38131 248.11840 2.40425 323.56412 DYNA INTERN> 71.51466 114.78882 0.00000 38.98172 42.40322 DYNA EXTERN> -176.37488 -1180.95266 0.00000 -150.81494 0.00000 DYNA PRESS> 0.00000 -215.70941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78557 241.66849 -1240.45405 292.69101 DYNA PROP> 19.54798 -997.07461 248.11840 1.71095 323.56412 DYNA INTERN> 71.51466 114.78882 0.00000 38.98172 42.40322 DYNA EXTERN> -176.37488 -1180.95266 0.00000 -150.81494 0.00000 DYNA PRESS> 0.00000 -215.70941 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 -998.68754 238.36006 -1237.04759 288.68409 DYNA PROP> 19.97331 -996.30969 244.88067 2.37785 215.98129 DYNA INTERN> 76.76986 128.00336 0.00000 36.96578 34.43353 DYNA EXTERN> -163.04830 -1200.18105 0.00000 -149.99078 0.00000 DYNA PRESS> 0.00000 -143.98753 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 -998.32203 238.03544 -1236.35748 288.29094 DYNA PROP> 21.18786 -996.23418 244.73784 2.08785 -548.08970 DYNA INTERN> 86.26150 103.36448 0.00000 39.63588 39.19544 DYNA EXTERN> -164.50179 -1188.03156 0.00000 -152.28143 0.00000 DYNA PRESS> 0.00000 365.39313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.32203 238.03544 -1236.35748 288.29094 DYNA PROP> 21.18786 -995.47932 244.73784 2.84271 -548.08970 DYNA INTERN> 86.26150 103.36448 0.00000 39.63588 39.19544 DYNA EXTERN> -164.50179 -1188.03156 0.00000 -152.28143 0.00000 DYNA PRESS> 0.00000 365.39313 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 -998.23118 233.98493 -1232.21610 283.38525 DYNA PROP> 20.90812 -996.15686 240.76703 2.07431 306.92927 DYNA INTERN> 72.47856 128.20269 0.00000 40.37199 36.81236 DYNA EXTERN> -173.73400 -1186.65577 0.00000 -149.69192 0.00000 DYNA PRESS> 0.00000 -204.61952 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 -997.70307 234.82676 -1232.52982 284.40481 DYNA PROP> 22.13323 -996.13148 242.31625 1.57158 -138.02585 DYNA INTERN> 79.69354 111.19623 0.00000 38.23629 49.39800 DYNA EXTERN> -174.03616 -1190.41971 0.00000 -146.59801 0.00000 DYNA PRESS> 0.00000 92.01723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70307 234.82676 -1232.52982 284.40481 DYNA PROP> 22.13323 -994.85697 242.31625 2.84610 -138.02585 DYNA INTERN> 79.69354 111.19623 0.00000 38.23629 49.39800 DYNA EXTERN> -174.03616 -1190.41971 0.00000 -146.59801 0.00000 DYNA PRESS> 0.00000 92.01723 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 -998.31732 242.07420 -1240.39153 293.18238 DYNA PROP> 20.77852 -996.15115 249.08287 2.16617 -119.06740 DYNA INTERN> 74.85151 123.39648 0.00000 39.23497 35.21008 DYNA EXTERN> -175.25316 -1189.77632 0.00000 -148.05508 0.00000 DYNA PRESS> 0.00000 79.37827 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 -998.99963 261.98368 -1260.98331 317.29527 DYNA PROP> 19.82456 -996.10703 268.28071 2.89261 420.16600 DYNA INTERN> 68.24045 99.25598 0.00000 43.54881 35.44419 DYNA EXTERN> -175.10187 -1183.20435 0.00000 -149.16652 0.00000 DYNA PRESS> 0.00000 -280.11067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99963 261.98368 -1260.98331 317.29527 DYNA PROP> 19.82456 -997.61648 268.28071 1.38315 420.16600 DYNA INTERN> 68.24045 99.25598 0.00000 43.54881 35.44419 DYNA EXTERN> -175.10187 -1183.20435 0.00000 -149.16652 0.00000 DYNA PRESS> 0.00000 -280.11067 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 -998.72262 244.15913 -1242.88175 295.70750 DYNA PROP> 20.70781 -996.28114 250.97133 2.44148 688.74937 DYNA INTERN> 80.39164 107.22455 0.00000 43.70046 37.95109 DYNA EXTERN> -174.65855 -1187.90420 0.00000 -149.58674 0.00000 DYNA PRESS> 0.00000 -459.16625 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 -998.00006 244.01515 -1242.01521 295.53311 DYNA PROP> 21.45017 -996.25895 251.46149 1.74111 421.37576 DYNA INTERN> 83.69306 118.97561 0.00000 38.29612 34.96177 DYNA EXTERN> -179.40955 -1192.71042 0.00000 -145.82181 0.00000 DYNA PRESS> 0.00000 -280.91717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.47543 244.07449 -1242.54991 295.60498 AVER PROP> 20.47998 -996.23308 250.80393 2.24234 262.27704 AVER INTERN> 76.76101 113.48124 0.00000 39.26238 37.19171 AVER EXTERN> -174.89007 -1184.83684 0.00000 -149.51935 0.00000 AVER PRESS> 0.00000 -174.85136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1418.00000 0.32954 8.14981 8.36432 9.87045 FLUC PROP> 0.58842 0.09603 7.94610 0.35042 268.36609 FLUC INTERN> 5.64918 7.58238 0.00000 3.71102 4.60588 FLUC EXTERN> 7.82776 7.98312 0.00000 1.75471 0.00000 FLUC PRESS> 0.00000 178.91073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67659507E-04 1.67659507E-04 E AT STEP 0 : -996.31699 -996.31699 CORR. COEFFICIENT : 0.50399570 0.50399570 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00006 244.01515 -1242.01521 295.53311 DYNA PROP> 21.45017 -997.45589 251.46149 0.54418 421.37576 DYNA INTERN> 83.69306 118.97561 0.00000 38.29612 34.96177 DYNA EXTERN> -179.40955 -1192.71042 0.00000 -145.82181 0.00000 DYNA PRESS> 0.00000 -280.91717 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 -998.59182 248.25466 -1246.84647 300.66769 DYNA PROP> 20.59598 -996.16952 255.03115 2.42229 183.86108 DYNA INTERN> 76.45825 114.99283 0.00000 42.93546 35.54876 DYNA EXTERN> -183.42273 -1187.38591 0.00000 -145.97314 0.00000 DYNA PRESS> 0.00000 -122.57405 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 -998.01972 229.79329 -1227.81301 278.30866 DYNA PROP> 20.74706 -996.16458 237.00881 1.85514 120.64606 DYNA INTERN> 79.85210 125.69681 0.00000 37.67193 34.54056 DYNA EXTERN> -180.59282 -1178.81522 0.00000 -146.16638 0.00000 DYNA PRESS> 0.00000 -80.43071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01972 229.79329 -1227.81301 278.30866 DYNA PROP> 20.74706 -995.30151 237.00881 2.71821 120.64606 DYNA INTERN> 79.85210 125.69681 0.00000 37.67193 34.54056 DYNA EXTERN> -180.59282 -1178.81522 0.00000 -146.16638 0.00000 DYNA PRESS> 0.00000 -80.43071 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 -998.23471 230.15026 -1228.38497 278.74099 DYNA PROP> 20.73947 -996.18029 237.13545 2.05442 -372.84704 DYNA INTERN> 72.58869 129.48509 0.00000 38.57816 39.98548 DYNA EXTERN> -169.50156 -1198.50161 0.00000 -141.01922 0.00000 DYNA PRESS> 0.00000 248.56469 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 -998.45433 249.93087 -1248.38519 302.69779 DYNA PROP> 20.07614 -996.12488 256.71089 2.32944 315.56390 DYNA INTERN> 62.90330 119.11291 0.00000 35.55447 41.04716 DYNA EXTERN> -183.57254 -1178.41264 0.00000 -145.01785 0.00000 DYNA PRESS> 0.00000 -210.37594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45433 249.93087 -1248.38519 302.69779 DYNA PROP> 20.07614 -998.29020 256.71089 0.16412 315.56390 DYNA INTERN> 62.90330 119.11291 0.00000 35.55447 41.04716 DYNA EXTERN> -183.57254 -1178.41264 0.00000 -145.01785 0.00000 DYNA PRESS> 0.00000 -210.37594 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 -997.77345 231.86536 -1229.63882 280.81819 DYNA PROP> 21.91002 -996.20892 239.29435 1.56454 191.13857 DYNA INTERN> 92.56483 108.19004 0.00000 41.31013 39.42260 DYNA EXTERN> -172.89066 -1193.75298 0.00000 -144.48278 0.00000 DYNA PRESS> 0.00000 -127.42572 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 -998.56523 248.83666 -1247.40189 301.37257 DYNA PROP> 20.65156 -996.05478 255.40739 2.51045 191.70926 DYNA INTERN> 81.32489 125.55451 0.00000 30.58424 34.98189 DYNA EXTERN> -188.18676 -1184.27663 0.00000 -147.38403 0.00000 DYNA PRESS> 0.00000 -127.80617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.56523 248.83666 -1247.40189 301.37257 DYNA PROP> 20.65156 -995.27347 255.40739 3.29176 191.70926 DYNA INTERN> 81.32489 125.55451 0.00000 30.58424 34.98189 DYNA EXTERN> -188.18676 -1184.27663 0.00000 -147.38403 0.00000 DYNA PRESS> 0.00000 -127.80617 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 -998.34476 238.01978 -1236.36454 288.27197 DYNA PROP> 21.21550 -996.14562 244.97529 2.19914 544.91632 DYNA INTERN> 84.70229 109.51762 0.00000 36.83993 38.25936 DYNA EXTERN> -180.56615 -1178.06997 0.00000 -147.04762 0.00000 DYNA PRESS> 0.00000 -363.27755 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 -998.84797 245.82095 -1244.66891 297.72016 DYNA PROP> 20.49640 -996.27046 252.31152 2.57751 442.39424 DYNA INTERN> 78.20158 120.81077 0.00000 34.10168 41.21953 DYNA EXTERN> -180.19228 -1188.42751 0.00000 -150.38267 0.00000 DYNA PRESS> 0.00000 -294.92949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84797 245.82095 -1244.66891 297.72016 DYNA PROP> 20.49640 -997.05488 252.31152 1.79308 442.39424 DYNA INTERN> 78.20158 120.81077 0.00000 34.10168 41.21953 DYNA EXTERN> -180.19228 -1188.42751 0.00000 -150.38267 0.00000 DYNA PRESS> 0.00000 -294.92949 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 -998.52947 241.43455 -1239.96403 292.40769 DYNA PROP> 21.49792 -996.29858 248.65673 2.23089 282.52376 DYNA INTERN> 87.74056 100.35913 0.00000 43.85977 33.00832 DYNA EXTERN> -174.30137 -1177.99213 0.00000 -152.63830 0.00000 DYNA PRESS> 0.00000 -188.34917 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 -998.25412 226.55014 -1224.80426 274.38078 DYNA PROP> 21.44916 -996.33981 234.08320 1.91431 129.38792 DYNA INTERN> 78.00132 122.85306 0.00000 41.35343 40.36512 DYNA EXTERN> -168.12593 -1188.52430 0.00000 -150.72695 0.00000 DYNA PRESS> 0.00000 -86.25861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.47753 243.36167 -1241.83920 294.74167 AVER PROP> 20.75895 -996.18319 250.24186 2.29433 255.05197 AVER INTERN> 78.19867 114.86443 0.00000 38.57513 36.40052 AVER EXTERN> -177.36863 -1185.57471 0.00000 -146.93462 0.00000 AVER PRESS> 0.00000 -170.03465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1420.00000 0.37657 8.56631 8.79081 10.37488 FLUC PROP> 0.62446 0.08623 8.33616 0.39268 288.57366 FLUC INTERN> 6.38624 7.91281 0.00000 4.86752 4.02382 FLUC EXTERN> 7.02721 7.01410 0.00000 2.90684 0.00000 FLUC PRESS> 0.00000 192.38244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21649896E-04 -1.21649896E-04 E AT STEP 0 : -996.12231 -996.12231 CORR. COEFFICIENT : -0.40727312 -0.40727312 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25412 226.55014 -1224.80426 274.38078 DYNA PROP> 21.44916 -995.03607 234.08320 3.21805 129.38792 DYNA INTERN> 78.00132 122.85306 0.00000 41.35343 40.36512 DYNA EXTERN> -168.12593 -1188.52430 0.00000 -150.72695 0.00000 DYNA PRESS> 0.00000 -86.25861 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 -999.13034 243.93313 -1243.06347 295.43378 DYNA PROP> 20.17922 -996.22285 250.44072 2.90749 213.23952 DYNA INTERN> 64.94602 124.53861 0.00000 51.08589 37.18304 DYNA EXTERN> -168.92797 -1205.30903 0.00000 -146.58004 0.00000 DYNA PRESS> 0.00000 -142.15968 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 -998.51420 238.90556 -1237.41976 289.34475 DYNA PROP> 21.62387 -996.28466 246.12799 2.22954 448.75069 DYNA INTERN> 84.13500 117.66999 0.00000 34.66868 35.68818 DYNA EXTERN> -179.89884 -1186.68043 0.00000 -143.00233 0.00000 DYNA PRESS> 0.00000 -299.16713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51420 238.90556 -1237.41976 289.34475 DYNA PROP> 21.62387 -995.99361 246.12799 2.52059 448.75069 DYNA INTERN> 84.13500 117.66999 0.00000 34.66868 35.68818 DYNA EXTERN> -179.89884 -1186.68043 0.00000 -143.00233 0.00000 DYNA PRESS> 0.00000 -299.16713 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 -998.04487 230.77883 -1228.82370 279.50226 DYNA PROP> 22.37891 -996.28798 238.39520 1.75689 -15.25374 DYNA INTERN> 88.55077 123.27366 0.00000 33.35322 31.95021 DYNA EXTERN> -163.95591 -1196.69142 0.00000 -145.30423 0.00000 DYNA PRESS> 0.00000 10.16916 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 -998.29966 245.19373 -1243.49338 296.96052 DYNA PROP> 22.06334 -996.26152 252.53949 2.03814 211.28761 DYNA INTERN> 88.58329 117.11737 0.00000 36.12414 31.42027 DYNA EXTERN> -174.74641 -1197.25706 0.00000 -144.73499 0.00000 DYNA PRESS> 0.00000 -140.85840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.29966 245.19373 -1243.49338 296.96052 DYNA PROP> 22.06334 -996.59768 252.53949 1.70197 211.28761 DYNA INTERN> 88.58329 117.11737 0.00000 36.12414 31.42027 DYNA EXTERN> -174.74641 -1197.25706 0.00000 -144.73499 0.00000 DYNA PRESS> 0.00000 -140.85840 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 -998.29984 236.21169 -1234.51152 286.08214 DYNA PROP> 21.59577 -996.23161 243.44471 2.06822 445.97519 DYNA INTERN> 82.30309 120.58909 0.00000 41.57962 40.47131 DYNA EXTERN> -184.57422 -1185.57467 0.00000 -149.30576 0.00000 DYNA PRESS> 0.00000 -297.31679 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 -998.82681 244.88195 -1243.70876 296.58292 DYNA PROP> 20.67717 -996.17018 251.47476 2.65663 -7.91712 DYNA INTERN> 76.92300 110.00037 0.00000 36.34244 33.94412 DYNA EXTERN> -163.02952 -1189.85197 0.00000 -148.03720 0.00000 DYNA PRESS> 0.00000 5.27808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82681 244.88195 -1243.70876 296.58292 DYNA PROP> 20.67717 -996.98455 251.47476 1.84226 -7.91712 DYNA INTERN> 76.92300 110.00037 0.00000 36.34244 33.94412 DYNA EXTERN> -163.02952 -1189.85197 0.00000 -148.03720 0.00000 DYNA PRESS> 0.00000 5.27808 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 -998.25794 247.13841 -1245.39635 299.31577 DYNA PROP> 20.32296 -996.13448 254.20606 2.12346 287.03031 DYNA INTERN> 72.24338 131.92781 0.00000 31.10331 40.29378 DYNA EXTERN> -184.33870 -1185.35164 0.00000 -151.27428 0.00000 DYNA PRESS> 0.00000 -191.35354 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 -998.16252 235.65662 -1233.81914 285.40988 DYNA PROP> 20.97917 -996.13843 242.61510 2.02410 595.05710 DYNA INTERN> 78.42756 119.02202 0.00000 42.10678 35.29709 DYNA EXTERN> -188.95356 -1169.31734 0.00000 -150.40169 0.00000 DYNA PRESS> 0.00000 -396.70473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16252 235.65662 -1233.81914 285.40988 DYNA PROP> 20.97917 -997.63416 242.61510 0.52836 595.05710 DYNA INTERN> 78.42756 119.02202 0.00000 42.10678 35.29709 DYNA EXTERN> -188.95356 -1169.31734 0.00000 -150.40169 0.00000 DYNA PRESS> 0.00000 -396.70473 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 -998.68651 248.31101 -1246.99752 300.73595 DYNA PROP> 20.33520 -996.19875 254.84004 2.48776 479.16839 DYNA INTERN> 70.53049 113.69728 0.00000 46.29845 28.81609 DYNA EXTERN> -166.12686 -1191.76215 0.00000 -148.45083 0.00000 DYNA PRESS> 0.00000 -319.44559 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 -998.62941 246.49063 -1245.12004 298.53123 DYNA PROP> 20.42435 -996.15023 252.99876 2.47919 66.76207 DYNA INTERN> 72.09900 108.93421 0.00000 42.07334 33.09690 DYNA EXTERN> -175.61897 -1176.28607 0.00000 -149.41845 0.00000 DYNA PRESS> 0.00000 -44.50805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.52446 242.03099 -1240.55545 293.13005 AVER PROP> 20.83959 -996.20664 248.98406 2.31782 241.24739 AVER INTERN> 76.80751 117.25174 0.00000 39.80591 34.72252 AVER EXTERN> -176.34903 -1185.18442 0.00000 -147.60968 0.00000 AVER PRESS> 0.00000 -160.83159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1422.00000 0.35714 8.11220 8.34918 9.82490 FLUC PROP> 0.63194 0.06766 7.94735 0.37678 265.90622 FLUC INTERN> 6.12456 7.31888 0.00000 4.26283 3.88219 FLUC EXTERN> 7.01685 8.63776 0.00000 2.32533 0.00000 FLUC PRESS> 0.00000 177.27081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.43443951E-04 1.43443951E-04 E AT STEP 0 : -996.27843 -996.27843 CORR. COEFFICIENT : 0.61202758 0.61202758 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62941 246.49063 -1245.12004 298.53123 DYNA PROP> 20.42435 -996.75658 252.99876 1.87283 66.76207 DYNA INTERN> 72.09900 108.93421 0.00000 42.07334 33.09690 DYNA EXTERN> -175.61897 -1176.28607 0.00000 -149.41845 0.00000 DYNA PRESS> 0.00000 -44.50805 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 -999.31667 256.48043 -1255.79710 310.63014 DYNA PROP> 19.60474 -996.12438 262.63676 3.19229 -25.84991 DYNA INTERN> 68.60574 105.73302 0.00000 43.96956 29.41658 DYNA EXTERN> -160.96615 -1189.39040 0.00000 -153.16544 0.00000 DYNA PRESS> 0.00000 17.23327 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 -998.45578 249.58745 -1248.04322 302.28187 DYNA PROP> 20.46104 -996.15170 256.40241 2.30408 345.69178 DYNA INTERN> 72.59757 115.05378 0.00000 37.91682 34.56619 DYNA EXTERN> -172.89092 -1181.86805 0.00000 -153.41861 0.00000 DYNA PRESS> 0.00000 -230.46119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45578 249.58745 -1248.04322 302.28187 DYNA PROP> 20.46104 -996.57884 256.40241 1.87694 345.69178 DYNA INTERN> 72.59757 115.05378 0.00000 37.91682 34.56619 DYNA EXTERN> -172.89092 -1181.86805 0.00000 -153.41861 0.00000 DYNA PRESS> 0.00000 -230.46119 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 -998.22905 231.39337 -1229.62243 280.24655 DYNA PROP> 20.53151 -996.09469 238.43808 2.13437 24.36489 DYNA INTERN> 71.29192 128.42562 0.00000 43.99552 33.46532 DYNA EXTERN> -178.25339 -1179.58183 0.00000 -148.96559 0.00000 DYNA PRESS> 0.00000 -16.24326 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 -998.43979 238.44124 -1236.88103 288.78241 DYNA PROP> 20.96026 -996.07915 245.30286 2.36064 23.67924 DYNA INTERN> 75.91653 124.42848 0.00000 32.21160 41.57774 DYNA EXTERN> -180.19022 -1183.58946 0.00000 -147.23570 0.00000 DYNA PRESS> 0.00000 -15.78616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43979 238.44124 -1236.88103 288.78241 DYNA PROP> 20.96026 -995.60527 245.30286 2.83452 23.67924 DYNA INTERN> 75.91653 124.42848 0.00000 32.21160 41.57774 DYNA EXTERN> -180.19022 -1183.58946 0.00000 -147.23570 0.00000 DYNA PRESS> 0.00000 -15.78616 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 -997.35933 218.68862 -1216.04796 264.85950 DYNA PROP> 21.95247 -996.19848 226.59588 1.16086 535.87235 DYNA INTERN> 86.78497 127.78615 0.00000 33.42514 39.39191 DYNA EXTERN> -172.50071 -1183.68371 0.00000 -147.25171 0.00000 DYNA PRESS> 0.00000 -357.24824 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 -998.23593 240.68188 -1238.91780 291.49610 DYNA PROP> 20.74050 -996.08572 247.61172 2.15021 344.30343 DYNA INTERN> 79.96931 109.39350 0.00000 38.79246 36.55502 DYNA EXTERN> -174.25344 -1181.53348 0.00000 -147.84118 0.00000 DYNA PRESS> 0.00000 -229.53562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23593 240.68188 -1238.91780 291.49610 DYNA PROP> 20.74050 -993.11364 247.61172 5.12229 344.30343 DYNA INTERN> 79.96931 109.39350 0.00000 38.79246 36.55502 DYNA EXTERN> -174.25344 -1181.53348 0.00000 -147.84118 0.00000 DYNA PRESS> 0.00000 -229.53562 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 -998.40582 239.31472 -1237.72054 289.84031 DYNA PROP> 20.80957 -996.14279 246.25202 2.26303 72.88940 DYNA INTERN> 76.18907 112.82954 0.00000 37.76632 37.95822 DYNA EXTERN> -178.48216 -1175.54618 0.00000 -148.43535 0.00000 DYNA PRESS> 0.00000 -48.59294 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 -998.53443 236.78259 -1235.31703 286.77358 DYNA PROP> 19.89528 -996.05798 243.29358 2.47646 371.40264 DYNA INTERN> 73.20000 120.67333 0.00000 38.48332 42.62317 DYNA EXTERN> -187.10477 -1174.88999 0.00000 -148.30208 0.00000 DYNA PRESS> 0.00000 -247.60176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.53443 236.78259 -1235.31703 286.77358 DYNA PROP> 19.89528 -998.02029 243.29358 0.51414 371.40264 DYNA INTERN> 73.20000 120.67333 0.00000 38.48332 42.62317 DYNA EXTERN> -187.10477 -1174.88999 0.00000 -148.30208 0.00000 DYNA PRESS> 0.00000 -247.60176 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 -998.24655 229.84513 -1228.09168 278.37143 DYNA PROP> 20.17611 -996.05194 236.38006 2.19461 -422.66393 DYNA INTERN> 73.02695 116.69970 0.00000 44.81131 38.81476 DYNA EXTERN> -172.97583 -1184.33537 0.00000 -144.13320 0.00000 DYNA PRESS> 0.00000 281.77595 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 -998.03141 232.72936 -1230.76077 281.86460 DYNA PROP> 20.51625 -996.08514 239.56506 1.94627 537.95884 DYNA INTERN> 76.85491 120.72126 0.00000 42.84548 40.90855 DYNA EXTERN> -176.76302 -1187.06087 0.00000 -148.26707 0.00000 DYNA PRESS> 0.00000 -358.63923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.38783 241.47418 -1239.86202 292.45569 AVER PROP> 20.66098 -996.11720 248.28646 2.27063 245.07152 AVER INTERN> 76.58430 114.68994 0.00000 38.44462 36.81492 AVER EXTERN> -175.71310 -1181.79335 0.00000 -148.88936 0.00000 AVER PRESS> 0.00000 -163.38102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1424.00000 0.37943 8.60769 8.86283 10.42499 FLUC PROP> 0.68123 0.06940 8.38384 0.40372 279.56549 FLUC INTERN> 6.25316 7.30027 0.00000 3.66914 4.01764 FLUC EXTERN> 6.38448 5.54762 0.00000 2.79868 0.00000 FLUC PRESS> 0.00000 186.37699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60108314E-04 1.60108314E-04 E AT STEP 0 : -996.19734 -996.19734 CORR. COEFFICIENT : 0.66600172 0.66600172 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03141 232.72936 -1230.76077 281.86460 DYNA PROP> 20.51625 -995.50591 239.56506 2.52550 537.95884 DYNA INTERN> 76.85491 120.72126 0.00000 42.84548 40.90855 DYNA EXTERN> -176.76302 -1187.06087 0.00000 -148.26707 0.00000 DYNA PRESS> 0.00000 -358.63923 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 -998.43638 255.74909 -1254.18547 309.74439 DYNA PROP> 20.03164 -996.10866 262.27464 2.32772 152.31657 DYNA INTERN> 71.57071 105.68743 0.00000 48.32410 29.21120 DYNA EXTERN> -172.09000 -1188.76030 0.00000 -148.12861 0.00000 DYNA PRESS> 0.00000 -101.54438 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 -998.51301 256.55916 -1255.07217 310.72549 DYNA PROP> 20.01479 -995.95200 262.96974 2.56101 46.00753 DYNA INTERN> 73.25525 102.70650 0.00000 39.75307 39.38997 DYNA EXTERN> -178.69001 -1183.95264 0.00000 -147.53431 0.00000 DYNA PRESS> 0.00000 -30.67169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51301 256.55916 -1255.07217 310.72549 DYNA PROP> 20.01479 -993.58904 262.96974 4.92397 46.00753 DYNA INTERN> 73.25525 102.70650 0.00000 39.75307 39.38997 DYNA EXTERN> -178.69001 -1183.95264 0.00000 -147.53431 0.00000 DYNA PRESS> 0.00000 -30.67169 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 -998.25668 246.72381 -1244.98049 298.81365 DYNA PROP> 20.31682 -996.00267 253.30649 2.25401 -129.43778 DYNA INTERN> 73.02122 115.91043 0.00000 38.68248 44.55332 DYNA EXTERN> -175.97299 -1195.83565 0.00000 -145.33930 0.00000 DYNA PRESS> 0.00000 86.29186 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 -998.75123 244.68314 -1243.43437 296.34213 DYNA PROP> 19.70253 -995.99764 250.86080 2.75360 427.96746 DYNA INTERN> 78.71683 111.38518 0.00000 34.23785 40.12751 DYNA EXTERN> -172.81309 -1187.52546 0.00000 -147.56320 0.00000 DYNA PRESS> 0.00000 -285.31164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75123 244.68314 -1243.43437 296.34213 DYNA PROP> 19.70253 -997.01658 250.86080 1.73465 427.96746 DYNA INTERN> 78.71683 111.38518 0.00000 34.23785 40.12751 DYNA EXTERN> -172.81309 -1187.52546 0.00000 -147.56320 0.00000 DYNA PRESS> 0.00000 -285.31164 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 -998.55959 251.03039 -1249.58998 304.02945 DYNA PROP> 19.84346 -996.05750 257.48453 2.50209 -46.54017 DYNA INTERN> 69.47198 116.41131 0.00000 41.78278 31.66887 DYNA EXTERN> -172.70570 -1190.99074 0.00000 -145.22849 0.00000 DYNA PRESS> 0.00000 31.02678 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 -998.90987 259.32019 -1258.23006 314.06944 DYNA PROP> 19.45005 -996.07417 265.26942 2.83571 944.95203 DYNA INTERN> 78.46800 113.81481 0.00000 40.81823 35.36657 DYNA EXTERN> -193.84533 -1185.21251 0.00000 -147.63984 0.00000 DYNA PRESS> 0.00000 -629.96802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.90987 259.32019 -1258.23006 314.06944 DYNA PROP> 19.45005 -996.55545 265.26942 2.35442 944.95203 DYNA INTERN> 78.46800 113.81481 0.00000 40.81823 35.36657 DYNA EXTERN> -193.84533 -1185.21251 0.00000 -147.63984 0.00000 DYNA PRESS> 0.00000 -629.96802 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 -998.60093 257.77250 -1256.37343 312.19500 DYNA PROP> 20.17651 -996.01905 263.88762 2.58188 -20.08568 DYNA INTERN> 68.54109 104.99807 0.00000 31.85320 35.06063 DYNA EXTERN> -166.13782 -1187.89827 0.00000 -142.79033 0.00000 DYNA PRESS> 0.00000 13.39045 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 -997.95275 239.22511 -1237.17786 289.73177 DYNA PROP> 21.21000 -996.04220 245.87929 1.91054 -15.46914 DYNA INTERN> 77.83576 113.03903 0.00000 40.56861 36.14979 DYNA EXTERN> -173.07022 -1186.66740 0.00000 -145.03344 0.00000 DYNA PRESS> 0.00000 10.31276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95275 239.22511 -1237.17786 289.73177 DYNA PROP> 21.21000 -993.45202 245.87929 4.50073 -15.46914 DYNA INTERN> 77.83576 113.03903 0.00000 40.56861 36.14979 DYNA EXTERN> -173.07022 -1186.66740 0.00000 -145.03344 0.00000 DYNA PRESS> 0.00000 10.31276 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 -998.44296 250.37829 -1248.82126 303.23968 DYNA PROP> 20.03905 -995.97552 256.60664 2.46744 84.86546 DYNA INTERN> 76.18254 102.13719 0.00000 34.91218 42.65808 DYNA EXTERN> -180.74071 -1178.14989 0.00000 -145.82065 0.00000 DYNA PRESS> 0.00000 -56.57697 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 -997.74552 229.74909 -1227.49461 278.25511 DYNA PROP> 21.02943 -996.09643 236.72616 1.64909 311.55543 DYNA INTERN> 81.42782 117.65824 0.00000 43.20877 38.08756 DYNA EXTERN> -178.40544 -1179.28095 0.00000 -150.19060 0.00000 DYNA PRESS> 0.00000 -207.70362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1426.00000 -998.24112 243.26133 -1241.50245 294.62014 AVER PROP> 20.27092 -996.04204 249.85828 2.19908 251.71526 AVER INTERN> 74.99803 115.99767 0.00000 38.58692 37.25221 AVER EXTERN> -177.67639 -1184.04331 0.00000 -146.61759 0.00000 AVER PRESS> 0.00000 -167.81017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1426.00000 0.30926 7.89056 8.09092 9.55646 FLUC PROP> 0.52836 0.04767 7.70717 0.33272 245.29139 FLUC INTERN> 5.54629 7.42608 0.00000 3.65010 4.89104 FLUC EXTERN> 7.49539 6.84289 0.00000 1.65271 0.00000 FLUC PRESS> 0.00000 163.52759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.73529407E-06 -7.73529407E-06 E AT STEP 0 : -996.03817 -996.03817 CORR. COEFFICIENT : -4.68463795E-02 -4.68463795E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74552 229.74909 -1227.49461 278.25511 DYNA PROP> 21.02943 -994.44048 236.72616 3.30504 311.55543 DYNA INTERN> 81.42782 117.65824 0.00000 43.20877 38.08756 DYNA EXTERN> -178.40544 -1179.28095 0.00000 -150.19060 0.00000 DYNA PRESS> 0.00000 -207.70362 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 -998.34855 249.18474 -1247.53329 301.79414 DYNA PROP> 20.20369 -996.09052 255.68794 2.25802 270.69118 DYNA INTERN> 73.50389 109.15395 0.00000 35.40304 33.82772 DYNA EXTERN> -167.47222 -1182.87939 0.00000 -149.07029 0.00000 DYNA PRESS> 0.00000 -180.46079 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 -998.59279 241.37329 -1239.96608 292.33348 DYNA PROP> 20.04938 -996.00935 247.77835 2.58344 83.87499 DYNA INTERN> 78.57048 110.31439 0.00000 42.85966 28.14607 DYNA EXTERN> -181.36110 -1170.26568 0.00000 -148.22989 0.00000 DYNA PRESS> 0.00000 -55.91666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.59279 241.37329 -1239.96608 292.33348 DYNA PROP> 20.04938 -995.16505 247.77835 3.42774 83.87499 DYNA INTERN> 78.57048 110.31439 0.00000 42.85966 28.14607 DYNA EXTERN> -181.36110 -1170.26568 0.00000 -148.22989 0.00000 DYNA PRESS> 0.00000 -55.91666 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 -998.40749 244.70045 -1243.10794 296.36310 DYNA PROP> 20.47926 -996.07101 251.35661 2.33648 163.08131 DYNA INTERN> 80.52120 106.48222 0.00000 44.40891 34.02419 DYNA EXTERN> -169.10850 -1190.94581 0.00000 -148.49016 0.00000 DYNA PRESS> 0.00000 -108.72088 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 -998.05319 244.61231 -1242.66550 296.25635 DYNA PROP> 20.28358 -995.95113 251.29355 2.10206 123.68310 DYNA INTERN> 67.70648 113.84963 0.00000 35.52393 33.14860 DYNA EXTERN> -176.92114 -1171.26686 0.00000 -144.70613 0.00000 DYNA PRESS> 0.00000 -82.45540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.05319 244.61231 -1242.66550 296.25635 DYNA PROP> 20.28358 -995.43331 251.29355 2.61988 123.68310 DYNA INTERN> 67.70648 113.84963 0.00000 35.52393 33.14860 DYNA EXTERN> -176.92114 -1171.26686 0.00000 -144.70613 0.00000 DYNA PRESS> 0.00000 -82.45540 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 -998.39612 256.67714 -1255.07325 310.86838 DYNA PROP> 19.68484 -995.99717 263.12860 2.39894 -352.24596 DYNA INTERN> 66.68105 106.40198 0.00000 38.98567 36.37113 DYNA EXTERN> -163.90041 -1193.37949 0.00000 -146.23320 0.00000 DYNA PRESS> 0.00000 234.83064 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 -998.01291 246.93278 -1244.94569 299.06674 DYNA PROP> 21.15206 -996.13970 253.87638 1.87321 763.60343 DYNA INTERN> 93.16965 112.90205 0.00000 33.66750 33.19745 DYNA EXTERN> -186.69905 -1179.58558 0.00000 -151.59772 0.00000 DYNA PRESS> 0.00000 -509.06895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01291 246.93278 -1244.94569 299.06674 DYNA PROP> 21.15206 -993.23123 253.87638 4.78168 763.60343 DYNA INTERN> 93.16965 112.90205 0.00000 33.66750 33.19745 DYNA EXTERN> -186.69905 -1179.58558 0.00000 -151.59772 0.00000 DYNA PRESS> 0.00000 -509.06895 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 -998.74793 244.01203 -1242.75995 295.52933 DYNA PROP> 19.69638 -996.06763 250.17525 2.68030 333.36019 DYNA INTERN> 71.82796 120.59530 0.00000 39.03776 34.00467 DYNA EXTERN> -188.22137 -1166.84163 0.00000 -153.16265 0.00000 DYNA PRESS> 0.00000 -222.24013 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 -998.98566 255.96468 -1254.95034 310.00550 DYNA PROP> 19.30225 -996.05215 261.88941 2.93351 429.64597 DYNA INTERN> 76.70226 112.28102 0.00000 39.40568 29.93011 DYNA EXTERN> -182.62827 -1176.79694 0.00000 -153.84420 0.00000 DYNA PRESS> 0.00000 -286.43065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.98566 255.96468 -1254.95034 310.00550 DYNA PROP> 19.30225 -1000.56863 261.88941 -1.58297 429.64597 DYNA INTERN> 76.70226 112.28102 0.00000 39.40568 29.93011 DYNA EXTERN> -182.62827 -1176.79694 0.00000 -153.84420 0.00000 DYNA PRESS> 0.00000 -286.43065 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 -998.13187 258.00964 -1256.14151 312.48221 DYNA PROP> 20.71986 -996.09761 264.73986 2.03426 227.52753 DYNA INTERN> 77.73748 114.26285 0.00000 32.93522 31.75027 DYNA EXTERN> -174.38029 -1186.59048 0.00000 -151.85655 0.00000 DYNA PRESS> 0.00000 -151.68502 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 -998.54351 248.33122 -1246.87473 300.76042 DYNA PROP> 19.60107 -995.92173 254.53074 2.62178 -78.63843 DYNA INTERN> 69.75354 116.32499 0.00000 30.74973 32.71505 DYNA EXTERN> -170.42469 -1176.71215 0.00000 -149.28119 0.00000 DYNA PRESS> 0.00000 52.42562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.25991 243.82897 -1242.08888 295.30763 AVER PROP> 20.40684 -996.05441 250.44506 2.20550 252.88540 AVER INTERN> 75.38469 115.15078 0.00000 37.41655 34.35793 AVER EXTERN> -177.39729 -1177.33249 0.00000 -149.66906 0.00000 AVER PRESS> 0.00000 -168.59027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1428.00000 0.33151 8.60145 8.78515 10.41744 FLUC PROP> 0.56714 0.07114 8.42590 0.35428 255.87474 FLUC INTERN> 6.13136 6.69428 0.00000 4.31617 3.59159 FLUC EXTERN> 7.02759 7.02145 0.00000 2.57974 0.00000 FLUC PRESS> 0.00000 170.58316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79200645E-05 2.79200645E-05 E AT STEP 0 : -996.06838 -996.06838 CORR. COEFFICIENT : 0.11329297 0.11329297 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54351 248.33122 -1246.87473 300.76042 DYNA PROP> 19.60107 -996.67561 254.53074 1.86790 -78.63843 DYNA INTERN> 69.75354 116.32499 0.00000 30.74973 32.71505 DYNA EXTERN> -170.42469 -1176.71215 0.00000 -149.28119 0.00000 DYNA PRESS> 0.00000 52.42562 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 -998.26266 247.10722 -1245.36989 299.27800 DYNA PROP> 20.50540 -996.00164 253.60477 2.26102 78.08744 DYNA INTERN> 77.84229 103.73675 0.00000 50.43692 34.17138 DYNA EXTERN> -171.09978 -1192.43503 0.00000 -148.02241 0.00000 DYNA PRESS> 0.00000 -52.05829 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 -998.68967 251.07386 -1249.76354 304.08211 DYNA PROP> 19.46511 -996.00716 257.20201 2.68251 323.12309 DYNA INTERN> 66.48475 114.64366 0.00000 40.57106 34.86842 DYNA EXTERN> -172.96424 -1183.84660 0.00000 -149.52059 0.00000 DYNA PRESS> 0.00000 -215.41539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68967 251.07386 -1249.76354 304.08211 DYNA PROP> 19.46511 -996.40125 257.20201 2.28842 323.12309 DYNA INTERN> 66.48475 114.64366 0.00000 40.57106 34.86842 DYNA EXTERN> -172.96424 -1183.84660 0.00000 -149.52059 0.00000 DYNA PRESS> 0.00000 -215.41539 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 -998.19316 247.88982 -1246.08298 300.22583 DYNA PROP> 20.96374 -996.13625 254.79539 2.05691 748.31392 DYNA INTERN> 86.34733 107.77105 0.00000 41.16537 33.16038 DYNA EXTERN> -182.25516 -1176.47082 0.00000 -155.80113 0.00000 DYNA PRESS> 0.00000 -498.87595 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 -997.76541 240.98768 -1238.75309 291.86646 DYNA PROP> 21.26466 -996.17404 248.31272 1.59137 124.94903 DYNA INTERN> 75.78561 119.71290 0.00000 40.90667 34.55875 DYNA EXTERN> -178.68567 -1176.89170 0.00000 -154.13964 0.00000 DYNA PRESS> 0.00000 -83.29935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76541 240.98768 -1238.75309 291.86646 DYNA PROP> 21.26466 -996.55648 248.31272 1.20893 124.94903 DYNA INTERN> 75.78561 119.71290 0.00000 40.90667 34.55875 DYNA EXTERN> -178.68567 -1176.89170 0.00000 -154.13964 0.00000 DYNA PRESS> 0.00000 -83.29935 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 -997.92397 239.71779 -1237.64176 290.32847 DYNA PROP> 21.43852 -996.22592 246.90021 1.69805 325.35460 DYNA INTERN> 81.94058 106.47570 0.00000 34.18523 36.72667 DYNA EXTERN> -164.30254 -1177.07126 0.00000 -155.59614 0.00000 DYNA PRESS> 0.00000 -216.90307 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 -998.12189 233.09517 -1231.21707 282.30765 DYNA PROP> 21.03154 -996.23075 240.41424 1.89114 455.36195 DYNA INTERN> 79.52835 121.73127 0.00000 40.20004 36.30795 DYNA EXTERN> -184.00608 -1171.01424 0.00000 -153.96436 0.00000 DYNA PRESS> 0.00000 -303.57463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12189 233.09517 -1231.21707 282.30765 DYNA PROP> 21.03154 -996.69486 240.41424 1.42703 455.36195 DYNA INTERN> 79.52835 121.73127 0.00000 40.20004 36.30795 DYNA EXTERN> -184.00608 -1171.01424 0.00000 -153.96436 0.00000 DYNA PRESS> 0.00000 -303.57463 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 -998.29120 252.79997 -1251.09118 306.17265 DYNA PROP> 20.50091 -996.18981 259.70467 2.10140 331.41761 DYNA INTERN> 77.06513 107.29241 0.00000 38.47554 36.29747 DYNA EXTERN> -174.40972 -1185.42747 0.00000 -150.38454 0.00000 DYNA PRESS> 0.00000 -220.94508 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 -998.11241 237.23871 -1235.35113 287.32600 DYNA PROP> 21.14192 -996.11825 244.18928 1.99416 1152.32976 DYNA INTERN> 92.32133 104.31338 0.00000 45.80068 33.46024 DYNA EXTERN> -185.03680 -1180.07712 0.00000 -146.13283 0.00000 DYNA PRESS> 0.00000 -768.21984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714800 1429.60000 -998.11241 237.23871 -1235.35113 287.32600 DYNA PROP> 21.14192 -994.07186 244.18928 4.04056 1152.32976 DYNA INTERN> 92.32133 104.31338 0.00000 45.80068 33.46024 DYNA EXTERN> -185.03680 -1180.07712 0.00000 -146.13283 0.00000 DYNA PRESS> 0.00000 -768.21984 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 -998.24546 243.26053 -1241.50598 294.61917 DYNA PROP> 20.78300 -996.00162 250.10524 2.24383 173.08370 DYNA INTERN> 82.96045 105.20653 0.00000 40.71490 30.83780 DYNA EXTERN> -172.53699 -1181.69319 0.00000 -146.99549 0.00000 DYNA PRESS> 0.00000 -115.38913 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 -998.16148 227.72265 -1225.88413 275.80085 DYNA PROP> 20.99213 -996.04105 234.83416 2.12042 528.24408 DYNA INTERN> 90.32711 108.33529 0.00000 45.28020 28.34853 DYNA EXTERN> -177.64731 -1174.91482 0.00000 -145.61312 0.00000 DYNA PRESS> 0.00000 -352.16272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.31206 243.54576 -1241.85783 294.96463 AVER PROP> 20.59919 -996.07123 250.27024 2.24084 241.09544 AVER INTERN> 76.48450 113.04917 0.00000 39.80060 35.50912 AVER EXTERN> -175.62626 -1180.59427 0.00000 -150.48068 0.00000 AVER PRESS> 0.00000 -160.73029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1430.00000 0.30819 8.46609 8.63150 10.25350 FLUC PROP> 0.54399 0.07630 8.29655 0.32067 327.48115 FLUC INTERN> 6.24345 7.02471 0.00000 4.73871 4.20138 FLUC EXTERN> 5.94835 7.59227 0.00000 3.81295 0.00000 FLUC PRESS> 0.00000 218.32076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.25706002E-05 -4.25706002E-05 E AT STEP 0 : -996.04992 -996.04992 CORR. COEFFICIENT : -0.16106795 -0.16106795 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16148 227.72265 -1225.88413 275.80085 DYNA PROP> 20.99213 -996.66219 234.83416 1.49929 528.24408 DYNA INTERN> 90.32711 108.33529 0.00000 45.28020 28.34853 DYNA EXTERN> -177.64731 -1174.91482 0.00000 -145.61312 0.00000 DYNA PRESS> 0.00000 -352.16272 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 -998.37098 249.85690 -1248.22788 302.60821 DYNA PROP> 20.48874 -996.00307 256.58991 2.36791 701.56104 DYNA INTERN> 77.18436 108.84890 0.00000 44.63804 37.31284 DYNA EXTERN> -186.79608 -1179.98879 0.00000 -149.42714 0.00000 DYNA PRESS> 0.00000 -467.70736 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 -998.02711 249.84591 -1247.87302 302.59490 DYNA PROP> 20.92641 -996.16684 257.21088 1.86027 -145.67252 DYNA INTERN> 80.47114 117.51494 0.00000 38.97041 27.04509 DYNA EXTERN> -169.73999 -1193.61374 0.00000 -148.52088 0.00000 DYNA PRESS> 0.00000 97.11502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02711 249.84591 -1247.87302 302.59490 DYNA PROP> 20.92641 -996.12130 257.21088 1.90581 -145.67252 DYNA INTERN> 80.47114 117.51494 0.00000 38.97041 27.04509 DYNA EXTERN> -169.73999 -1193.61374 0.00000 -148.52088 0.00000 DYNA PRESS> 0.00000 97.11502 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 -998.04579 241.35958 -1239.40537 292.31688 DYNA PROP> 21.44340 -996.09224 248.55678 1.95356 375.09492 DYNA INTERN> 84.50368 119.44874 0.00000 43.37970 28.21181 DYNA EXTERN> -173.92919 -1189.99930 0.00000 -151.02080 0.00000 DYNA PRESS> 0.00000 -250.06328 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 -998.42953 240.39770 -1238.82723 291.15193 DYNA PROP> 20.53024 -996.11870 247.03662 2.31083 386.82130 DYNA INTERN> 75.13994 118.83191 0.00000 40.67968 37.35631 DYNA EXTERN> -171.44933 -1186.30293 0.00000 -153.08281 0.00000 DYNA PRESS> 0.00000 -257.88087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42953 240.39770 -1238.82723 291.15193 DYNA PROP> 20.53024 -998.34960 247.03662 0.07993 386.82130 DYNA INTERN> 75.13994 118.83191 0.00000 40.67968 37.35631 DYNA EXTERN> -171.44933 -1186.30293 0.00000 -153.08281 0.00000 DYNA PRESS> 0.00000 -257.88087 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 -998.32408 245.26856 -1243.59265 297.05116 DYNA PROP> 21.04895 -996.13794 252.26386 2.18615 376.92708 DYNA INTERN> 77.31288 110.28537 0.00000 44.14117 31.71027 DYNA EXTERN> -179.70118 -1172.91006 0.00000 -154.43110 0.00000 DYNA PRESS> 0.00000 -251.28472 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 -998.72465 247.17721 -1245.90185 299.36277 DYNA PROP> 20.54261 -996.21470 253.74822 2.50994 -89.00494 DYNA INTERN> 79.02879 101.05071 0.00000 39.54343 35.14677 DYNA EXTERN> -156.97274 -1190.36389 0.00000 -153.33492 0.00000 DYNA PRESS> 0.00000 59.33663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715600 1431.20000 -998.72465 247.17721 -1245.90185 299.36277 DYNA PROP> 20.54261 -996.39262 253.74822 2.33203 -89.00494 DYNA INTERN> 79.02879 101.05071 0.00000 39.54343 35.14677 DYNA EXTERN> -156.97274 -1190.36389 0.00000 -153.33492 0.00000 DYNA PRESS> 0.00000 59.33663 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 -998.70014 247.33500 -1246.03514 299.55388 DYNA PROP> 20.81185 -996.31425 254.02357 2.38589 18.17847 DYNA INTERN> 72.68188 101.03029 0.00000 48.68242 29.47586 DYNA EXTERN> -160.02608 -1183.16855 0.00000 -154.71097 0.00000 DYNA PRESS> 0.00000 -12.11898 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 -998.43006 237.35856 -1235.78862 287.47115 DYNA PROP> 20.41641 -996.18836 243.99197 2.24170 275.15618 DYNA INTERN> 70.86463 108.77498 0.00000 45.80942 38.21457 DYNA EXTERN> -176.49715 -1166.65783 0.00000 -156.29724 0.00000 DYNA PRESS> 0.00000 -183.43745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03978 OLD TEMPERATURE - 287.4711 NEW TEMPERATURE - 310.7972 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0631254 VELOCITY : 2.55701025E-14 6.02162693E-15 2.24958724E-03 ANGULAR MOMENTUM : -103.50671 -91.241848 -7.64759882E-11 KINETIC ENERGY : 8.89955903E-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> 715800 1431.60000 -979.21490 256.57372 -1235.78862 310.74313 DYNA PROP> 20.41641 -977.00347 263.21057 2.21143 277.18613 DYNA INTERN> 70.86463 108.77498 0.00000 45.80942 38.21457 DYNA EXTERN> -176.49715 -1166.65783 0.00000 -156.29724 0.00000 DYNA PRESS> 0.00000 -184.79076 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 -978.31531 251.54299 -1229.85830 304.65028 DYNA PROP> 22.03127 -976.59524 259.03077 1.72007 295.85158 DYNA INTERN> 89.89613 104.33349 0.00000 34.43671 37.82619 DYNA EXTERN> -180.92098 -1160.77756 0.00000 -154.65229 0.00000 DYNA PRESS> 0.00000 -197.23439 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 -978.96272 254.41749 -1233.38021 308.13166 DYNA PROP> 20.61387 -976.54634 261.01763 2.41638 88.24479 DYNA INTERN> 80.12416 106.16966 0.00000 45.20459 39.16938 DYNA EXTERN> -169.37316 -1178.64726 0.00000 -156.02759 0.00000 DYNA PRESS> 0.00000 -58.82986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.51362 243.34216 -1237.85578 294.71804 AVER PROP> 20.83464 -992.22240 250.21489 2.29123 255.83288 AVER INTERN> 78.91339 111.16192 0.00000 41.27463 35.22057 AVER EXTERN> -171.88600 -1179.81589 0.00000 -152.72441 0.00000 AVER PRESS> 0.00000 -170.55526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1432.00000 7.82866 9.51609 9.40247 11.52519 FLUC PROP> 0.61579 7.82793 9.32376 0.40693 255.07169 FLUC INTERN> 6.20033 7.14079 0.00000 4.28130 3.91578 FLUC EXTERN> 7.74539 9.21193 0.00000 2.98116 0.00000 FLUC PRESS> 0.00000 170.04779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85987275E-02 1.85987275E-02 E AT STEP 0 : -1001.5311 -1001.5311 CORR. COEFFICIENT : 0.68587584 0.68587584 VELOCITIES HAVE BEEN SCALED - 0.98300 OLD TEMPERATURE - 308.1317 NEW TEMPERATURE - 297.7470 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0610168 VELOCITY : 1.55303959E-16 -9.68528522E-15 5.64794161E-04 ANGULAR MOMENTUM : -35.902371 -2.3118092 1.42731894E-10 KINETIC ENERGY : 5.60974610E-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> 716000 1432.00000 -987.54109 245.83912 -1233.38021 297.74217 DYNA PROP> 20.61387 -985.34455 252.43671 2.19654 87.06152 DYNA INTERN> 80.12416 106.16966 0.00000 45.20459 39.16938 DYNA EXTERN> -169.37316 -1178.64726 0.00000 -156.02759 0.00000 DYNA PRESS> 0.00000 -58.04101 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 -987.79496 247.85595 -1235.65091 300.18480 DYNA PROP> 20.05806 -985.41311 254.17796 2.38185 281.28301 DYNA INTERN> 72.19615 114.60429 0.00000 44.55059 33.40718 DYNA EXTERN> -173.47193 -1172.24955 0.00000 -154.68764 0.00000 DYNA PRESS> 0.00000 -187.52201 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 -987.86405 237.02999 -1224.89404 287.07321 DYNA PROP> 20.12399 -985.35324 243.42192 2.51081 520.51544 DYNA INTERN> 77.38565 103.42175 0.00000 48.21906 37.84318 DYNA EXTERN> -152.57534 -1185.39086 0.00000 -153.79748 0.00000 DYNA PRESS> 0.00000 -347.01029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.86405 237.02999 -1224.89404 287.07321 DYNA PROP> 20.12399 -985.09624 243.42192 2.76781 520.51544 DYNA INTERN> 77.38565 103.42175 0.00000 48.21906 37.84318 DYNA EXTERN> -152.57534 -1185.39086 0.00000 -153.79748 0.00000 DYNA PRESS> 0.00000 -347.01029 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 -987.26855 238.04148 -1225.31003 288.29825 DYNA PROP> 20.82993 -985.24018 244.78384 2.02837 264.33237 DYNA INTERN> 77.97824 104.78972 0.00000 51.76911 34.73848 DYNA EXTERN> -166.11090 -1174.35940 0.00000 -154.11527 0.00000 DYNA PRESS> 0.00000 -176.22158 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 -987.05095 235.75280 -1222.80375 285.52637 DYNA PROP> 21.44580 -985.23381 242.80386 1.81714 394.90449 DYNA INTERN> 89.00551 111.31882 0.00000 41.04725 41.18804 DYNA EXTERN> -169.74846 -1180.11697 0.00000 -155.49795 0.00000 DYNA PRESS> 0.00000 -263.26966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.05095 235.75280 -1222.80375 285.52637 DYNA PROP> 21.44580 -984.17431 242.80386 2.87664 394.90449 DYNA INTERN> 89.00551 111.31882 0.00000 41.04725 41.18804 DYNA EXTERN> -169.74846 -1180.11697 0.00000 -155.49795 0.00000 DYNA PRESS> 0.00000 -263.26966 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 -987.95525 252.96038 -1240.91563 306.36692 DYNA PROP> 20.05272 -985.31335 259.14115 2.64189 452.30075 DYNA INTERN> 76.32687 114.46410 0.00000 40.24831 29.39082 DYNA EXTERN> -171.92846 -1172.75814 0.00000 -156.65914 0.00000 DYNA PRESS> 0.00000 -301.53383 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 -988.59288 261.75305 -1250.34593 317.01595 DYNA PROP> 19.82290 -985.33891 267.78402 3.25396 -112.06451 DYNA INTERN> 68.41000 110.44269 0.00000 32.43090 37.50856 DYNA EXTERN> -165.58785 -1175.76683 0.00000 -157.78341 0.00000 DYNA PRESS> 0.00000 74.70967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.59288 261.75305 -1250.34593 317.01595 DYNA PROP> 19.82290 -985.08945 267.78402 3.50343 -112.06451 DYNA INTERN> 68.41000 110.44269 0.00000 32.43090 37.50856 DYNA EXTERN> -165.58785 -1175.76683 0.00000 -157.78341 0.00000 DYNA PRESS> 0.00000 74.70967 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 -987.57056 251.60753 -1239.17809 304.72844 DYNA PROP> 20.85715 -985.41739 258.59155 2.15318 222.50106 DYNA INTERN> 86.69717 108.55849 0.00000 36.36464 31.42710 DYNA EXTERN> -161.38129 -1185.80971 0.00000 -155.03449 0.00000 DYNA PRESS> 0.00000 -148.33404 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 -987.69042 234.60228 -1222.29270 284.13295 DYNA PROP> 20.77177 -985.42252 241.29703 2.26789 463.06269 DYNA INTERN> 77.66217 117.18214 0.00000 40.95822 39.55829 DYNA EXTERN> -168.13177 -1175.61311 0.00000 -153.90864 0.00000 DYNA PRESS> 0.00000 -308.70846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.69042 234.60228 -1222.29270 284.13295 DYNA PROP> 20.77177 -985.00458 241.29703 2.68583 463.06269 DYNA INTERN> 77.66217 117.18214 0.00000 40.95822 39.55829 DYNA EXTERN> -168.13177 -1175.61311 0.00000 -153.90864 0.00000 DYNA PRESS> 0.00000 -308.70846 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 -987.48245 239.69035 -1227.17280 290.29523 DYNA PROP> 20.76607 -985.39161 246.60163 2.09084 463.23596 DYNA INTERN> 77.30466 109.45856 0.00000 41.73885 36.35652 DYNA EXTERN> -158.81216 -1181.21457 0.00000 -152.00466 0.00000 DYNA PRESS> 0.00000 -308.82397 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 -987.25281 241.29196 -1228.54477 292.23499 DYNA PROP> 21.44943 -985.45762 248.43005 1.79518 584.39242 DYNA INTERN> 87.57869 111.37946 0.00000 34.98436 40.61772 DYNA EXTERN> -168.36874 -1180.82553 0.00000 -153.91073 0.00000 DYNA PRESS> 0.00000 -389.59495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.58511 245.55464 -1233.13975 297.39764 AVER PROP> 20.64756 -985.34986 252.26221 2.23525 256.47132 AVER INTERN> 77.32159 112.40298 0.00000 41.03107 36.43758 AVER EXTERN> -165.79465 -1179.80019 0.00000 -154.73814 0.00000 AVER PRESS> 0.00000 -170.98088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1434.00000 0.32903 8.21542 8.41492 9.94991 FLUC PROP> 0.55840 0.07746 8.04412 0.34484 273.75106 FLUC INTERN> 6.06077 7.09928 0.00000 5.10844 4.16144 FLUC EXTERN> 7.03210 7.09208 0.00000 1.81020 0.00000 FLUC PRESS> 0.00000 182.50071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18684184E-04 -1.18684184E-04 E AT STEP 0 : -985.29046 -985.29046 CORR. COEFFICIENT : -0.44230964 -0.44230964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.25281 241.29196 -1228.54477 292.23499 DYNA PROP> 21.44943 -986.39502 248.43005 0.85779 584.39242 DYNA INTERN> 87.57869 111.37946 0.00000 34.98436 40.61772 DYNA EXTERN> -168.36874 -1180.82553 0.00000 -153.91073 0.00000 DYNA PRESS> 0.00000 -389.59495 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 -987.90865 241.70348 -1229.61214 292.73340 DYNA PROP> 20.31707 -985.29972 248.24331 2.60893 211.00913 DYNA INTERN> 86.36778 107.86813 0.00000 40.14579 37.08700 DYNA EXTERN> -164.39923 -1183.82436 0.00000 -152.85725 0.00000 DYNA PRESS> 0.00000 -140.67275 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 -988.09462 255.57351 -1243.66814 309.53175 DYNA PROP> 20.30276 -985.27483 261.94338 2.81979 244.95628 DYNA INTERN> 77.78292 109.29966 0.00000 37.28156 37.22308 DYNA EXTERN> -175.15104 -1184.28510 0.00000 -145.81923 0.00000 DYNA PRESS> 0.00000 -163.30419 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> 717200 1434.40000 -988.09462 255.57351 -1243.66814 309.53175 DYNA PROP> 20.30276 -986.48782 261.94338 1.60680 244.95628 DYNA INTERN> 77.78292 109.29966 0.00000 37.28156 37.22308 DYNA EXTERN> -175.15104 -1184.28510 0.00000 -145.81923 0.00000 DYNA PRESS> 0.00000 -163.30419 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 -987.11026 248.82469 -1235.93495 301.35807 DYNA PROP> 21.42590 -985.34894 255.88663 1.76132 102.45025 DYNA INTERN> 81.83482 115.38633 0.00000 40.19296 32.64965 DYNA EXTERN> -166.32935 -1195.32680 0.00000 -144.34256 0.00000 DYNA PRESS> 0.00000 -68.30016 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 -987.79411 248.63996 -1236.43407 301.13434 DYNA PROP> 20.09583 -985.36014 255.03374 2.43397 913.11661 DYNA INTERN> 75.30767 114.94970 0.00000 35.62367 41.70212 DYNA EXTERN> -176.08702 -1176.76231 0.00000 -151.16790 0.00000 DYNA PRESS> 0.00000 -608.74440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.79411 248.63996 -1236.43407 301.13434 DYNA PROP> 20.09583 -985.98532 255.03374 1.80879 913.11661 DYNA INTERN> 75.30767 114.94970 0.00000 35.62367 41.70212 DYNA EXTERN> -176.08702 -1176.76231 0.00000 -151.16790 0.00000 DYNA PRESS> 0.00000 -608.74440 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 -986.85290 239.67749 -1226.53039 290.27966 DYNA PROP> 22.08376 -985.36741 247.17941 1.48550 156.05534 DYNA INTERN> 84.96761 108.24430 0.00000 44.74328 40.09224 DYNA EXTERN> -178.01091 -1174.26864 0.00000 -152.29827 0.00000 DYNA PRESS> 0.00000 -104.03689 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 -986.71719 235.71956 -1222.43674 285.48611 DYNA PROP> 22.45297 -985.38180 243.43065 1.33539 246.91330 DYNA INTERN> 83.07585 127.83310 0.00000 38.90967 36.20480 DYNA EXTERN> -181.80727 -1175.15264 0.00000 -151.50025 0.00000 DYNA PRESS> 0.00000 -164.60887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.71719 235.71956 -1222.43674 285.48611 DYNA PROP> 22.45297 -984.41297 243.43065 2.30421 246.91330 DYNA INTERN> 83.07585 127.83310 0.00000 38.90967 36.20480 DYNA EXTERN> -181.80727 -1175.15264 0.00000 -151.50025 0.00000 DYNA PRESS> 0.00000 -164.60887 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 -987.35852 244.06411 -1231.42264 295.59242 DYNA PROP> 21.06457 -985.30897 251.26116 2.04956 177.60533 DYNA INTERN> 70.57647 112.51547 0.00000 40.32943 39.49709 DYNA EXTERN> -157.10177 -1185.17734 0.00000 -152.06200 0.00000 DYNA PRESS> 0.00000 -118.40355 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 -987.46339 257.29613 -1244.75953 311.61806 DYNA PROP> 20.64165 -985.19636 264.24938 2.26703 -29.64701 DYNA INTERN> 80.84899 112.53288 0.00000 36.29271 32.77111 DYNA EXTERN> -168.25082 -1189.09816 0.00000 -149.85623 0.00000 DYNA PRESS> 0.00000 19.76468 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> 717800 1435.60000 -987.46339 257.29613 -1244.75953 311.61806 DYNA PROP> 20.64165 -984.43897 264.24938 3.02442 -29.64701 DYNA INTERN> 80.84899 112.53288 0.00000 36.29271 32.77111 DYNA EXTERN> -168.25082 -1189.09816 0.00000 -149.85623 0.00000 DYNA PRESS> 0.00000 19.76468 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 -987.10471 247.02188 -1234.12659 299.17465 DYNA PROP> 21.80949 -985.26665 254.06725 1.83806 -174.25779 DYNA INTERN> 76.45179 130.62571 0.00000 30.18221 30.87479 DYNA EXTERN> -162.30347 -1186.25306 0.00000 -153.70456 0.00000 DYNA PRESS> 0.00000 116.17186 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 -987.30763 249.20880 -1236.51643 301.82327 DYNA PROP> 21.03991 -985.13362 255.95711 2.17401 207.55972 DYNA INTERN> 71.54711 117.34245 0.00000 42.67340 31.25164 DYNA EXTERN> -158.59976 -1185.76605 0.00000 -154.96521 0.00000 DYNA PRESS> 0.00000 -138.37315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.54400 248.51742 -1236.06142 300.98593 AVER PROP> 20.82332 -985.27818 255.31201 2.26582 254.34256 AVER INTERN> 77.16129 112.07477 0.00000 40.13975 35.98032 AVER EXTERN> -169.05470 -1181.53630 0.00000 -150.82655 0.00000 AVER PRESS> 0.00000 -169.56170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1436.00000 0.35927 8.30094 8.51268 10.05349 FLUC PROP> 0.63173 0.07760 8.08246 0.38506 254.80012 FLUC INTERN> 5.96157 7.32660 0.00000 4.50608 4.04630 FLUC EXTERN> 8.35512 9.77802 0.00000 3.62784 0.00000 FLUC PRESS> 0.00000 169.86674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71356263E-04 1.71356263E-04 E AT STEP 0 : -985.36394 -985.36394 CORR. COEFFICIENT : 0.63745295 0.63745295 VELOCITIES HAVE BEEN SCALED - 0.98552 OLD TEMPERATURE - 301.8233 NEW TEMPERATURE - 293.1478 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.3119445 VELOCITY : 6.82529336E-15 4.47300656E-15 7.74052543E-03 ANGULAR MOMENTUM : 410.61326 215.42213 -4.31753968E-11 KINETIC ENERGY : 0.10536678 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.04558 241.47085 -1236.51643 292.45165 DYNA PROP> 21.03991 -992.79769 248.21699 2.24789 206.60840 DYNA INTERN> 71.54711 117.34245 0.00000 42.67340 31.25164 DYNA EXTERN> -158.59976 -1185.76605 0.00000 -154.96521 0.00000 DYNA PRESS> 0.00000 -137.73893 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 -995.21930 245.92677 -1241.14607 297.84833 DYNA PROP> 20.67982 -993.04975 252.66466 2.16955 330.04097 DYNA INTERN> 74.84095 104.68464 0.00000 47.37097 30.92050 DYNA EXTERN> -165.08775 -1176.96406 0.00000 -156.91132 0.00000 DYNA PRESS> 0.00000 -220.02731 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 -994.91506 244.24284 -1239.15789 295.80887 DYNA PROP> 21.36316 -993.03013 251.21268 1.88493 276.02299 DYNA INTERN> 83.69490 121.25123 0.00000 35.41665 33.38593 DYNA EXTERN> -175.13122 -1179.88435 0.00000 -157.89103 0.00000 DYNA PRESS> 0.00000 -184.01533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91506 244.24284 -1239.15789 295.80887 DYNA PROP> 21.36316 -990.26219 251.21268 4.65287 276.02299 DYNA INTERN> 83.69490 121.25123 0.00000 35.41665 33.38593 DYNA EXTERN> -175.13122 -1179.88435 0.00000 -157.89103 0.00000 DYNA PRESS> 0.00000 -184.01533 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 -995.42328 247.94527 -1243.36855 300.29298 DYNA PROP> 20.24332 -992.92557 254.32813 2.49771 339.80939 DYNA INTERN> 72.95402 109.00224 0.00000 39.77685 31.87818 DYNA EXTERN> -166.20080 -1176.51401 0.00000 -154.26504 0.00000 DYNA PRESS> 0.00000 -226.53959 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 -995.19543 248.31636 -1243.51179 300.74242 DYNA PROP> 21.08462 -992.98480 255.10858 2.21063 166.82667 DYNA INTERN> 77.49137 102.83893 0.00000 39.32534 38.07616 DYNA EXTERN> -168.21924 -1180.37817 0.00000 -152.64618 0.00000 DYNA PRESS> 0.00000 -111.21778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.19543 248.31636 -1243.51179 300.74242 DYNA PROP> 21.08462 -992.31589 255.10858 2.87954 166.82667 DYNA INTERN> 77.49137 102.83893 0.00000 39.32534 38.07616 DYNA EXTERN> -168.21924 -1180.37817 0.00000 -152.64618 0.00000 DYNA PRESS> 0.00000 -111.21778 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 -995.21984 252.86404 -1248.08388 306.25024 DYNA PROP> 21.03454 -993.01747 259.57441 2.20237 404.32091 DYNA INTERN> 78.11734 110.84542 0.00000 38.12297 35.49946 DYNA EXTERN> -168.26348 -1189.54388 0.00000 -152.86172 0.00000 DYNA PRESS> 0.00000 -269.54727 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 -995.41025 254.43909 -1249.84935 308.15782 DYNA PROP> 20.28018 -993.01625 261.10162 2.39400 457.45040 DYNA INTERN> 74.55602 108.82099 0.00000 46.19080 25.98337 DYNA EXTERN> -176.71203 -1176.43503 0.00000 -152.25346 0.00000 DYNA PRESS> 0.00000 -304.96693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.41025 254.43909 -1249.84935 308.15782 DYNA PROP> 20.28018 -993.26018 261.10162 2.15007 457.45040 DYNA INTERN> 74.55602 108.82099 0.00000 46.19080 25.98337 DYNA EXTERN> -176.71203 -1176.43503 0.00000 -152.25346 0.00000 DYNA PRESS> 0.00000 -304.96693 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 -994.97804 243.27629 -1238.25432 294.63826 DYNA PROP> 20.59011 -992.90514 250.06903 2.07290 24.88555 DYNA INTERN> 76.83622 121.97730 0.00000 38.22286 32.54288 DYNA EXTERN> -173.39936 -1190.36207 0.00000 -144.07214 0.00000 DYNA PRESS> 0.00000 -16.59037 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 -994.99911 245.54129 -1240.54040 297.38146 DYNA PROP> 20.73610 -992.90781 252.25680 2.09130 243.98906 DYNA INTERN> 77.81900 112.03832 0.00000 41.69279 29.49188 DYNA EXTERN> -172.28829 -1185.29114 0.00000 -144.00295 0.00000 DYNA PRESS> 0.00000 -162.65938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99911 245.54129 -1240.54040 297.38146 DYNA PROP> 20.73610 -993.68549 252.25680 1.31362 243.98906 DYNA INTERN> 77.81900 112.03832 0.00000 41.69279 29.49188 DYNA EXTERN> -172.28829 -1185.29114 0.00000 -144.00295 0.00000 DYNA PRESS> 0.00000 -162.65938 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 -994.90256 237.07288 -1231.97545 287.12515 DYNA PROP> 21.28866 -992.98813 243.98198 1.91444 155.49305 DYNA INTERN> 75.13874 106.28201 0.00000 47.23955 35.79811 DYNA EXTERN> -169.40526 -1184.41026 0.00000 -142.61835 0.00000 DYNA PRESS> 0.00000 -103.66203 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 -995.21858 248.97310 -1244.19168 301.53781 DYNA PROP> 21.11068 -992.98670 255.73822 2.23189 -86.97006 DYNA INTERN> 72.77708 106.90842 0.00000 42.61669 35.13659 DYNA EXTERN> -170.83514 -1186.19264 0.00000 -144.60267 0.00000 DYNA PRESS> 0.00000 57.98004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.19121 243.65172 -1238.84293 295.09296 AVER PROP> 20.68774 -992.97569 250.29986 2.21551 249.70421 AVER INTERN> 76.36108 111.57966 0.00000 43.07554 34.48734 AVER EXTERN> -173.25590 -1179.91148 0.00000 -151.17916 0.00000 AVER PRESS> 0.00000 -166.46948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1438.00000 0.33007 8.13904 8.33430 9.85740 FLUC PROP> 0.58620 0.06132 7.95063 0.35396 273.77429 FLUC INTERN> 5.75044 7.33986 0.00000 5.99742 3.77913 FLUC EXTERN> 7.55476 7.03136 0.00000 5.14725 0.00000 FLUC PRESS> 0.00000 182.51619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.44073973E-05 9.44073973E-05 E AT STEP 0 : -993.02295 -993.02295 CORR. COEFFICIENT : 0.44442643 0.44442643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.21858 248.97310 -1244.19168 301.53781 DYNA PROP> 21.11068 -993.81936 255.73822 1.39922 -86.97006 DYNA INTERN> 72.77708 106.90842 0.00000 42.61669 35.13659 DYNA EXTERN> -170.83514 -1186.19264 0.00000 -144.60267 0.00000 DYNA PRESS> 0.00000 57.98004 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 -995.06331 239.57611 -1234.63942 290.15687 DYNA PROP> 20.86716 -992.95523 246.22435 2.10808 323.59318 DYNA INTERN> 75.48294 115.87851 0.00000 46.72587 35.03182 DYNA EXTERN> -179.08267 -1181.37974 0.00000 -147.29615 0.00000 DYNA PRESS> 0.00000 -215.72878 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 -995.15051 247.42720 -1242.57770 299.66554 DYNA PROP> 20.38201 -993.00232 254.05266 2.14819 201.76472 DYNA INTERN> 78.49235 108.32926 0.00000 40.23048 30.56783 DYNA EXTERN> -173.71034 -1179.06446 0.00000 -147.42282 0.00000 DYNA PRESS> 0.00000 -134.50982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.15051 247.42720 -1242.57770 299.66554 DYNA PROP> 20.38201 -991.24060 254.05266 3.90990 201.76472 DYNA INTERN> 78.49235 108.32926 0.00000 40.23048 30.56783 DYNA EXTERN> -173.71034 -1179.06446 0.00000 -147.42282 0.00000 DYNA PRESS> 0.00000 -134.50982 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 -995.43838 247.79129 -1243.22967 300.10650 DYNA PROP> 21.13610 -992.98433 254.60715 2.45405 340.92653 DYNA INTERN> 76.27215 122.46305 0.00000 32.45248 32.21345 DYNA EXTERN> -181.07253 -1174.16873 0.00000 -151.38955 0.00000 DYNA PRESS> 0.00000 -227.28435 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 -995.26850 233.96996 -1229.23846 283.36712 DYNA PROP> 21.11778 -993.15713 241.00006 2.11137 33.60391 DYNA INTERN> 73.28181 113.04538 0.00000 43.03276 35.33251 DYNA EXTERN> -162.55475 -1178.69527 0.00000 -152.68090 0.00000 DYNA PRESS> 0.00000 -22.40261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.26850 233.96996 -1229.23846 283.36712 DYNA PROP> 21.11778 -992.08345 241.00006 3.18504 33.60391 DYNA INTERN> 73.28181 113.04538 0.00000 43.03276 35.33251 DYNA EXTERN> -162.55475 -1178.69527 0.00000 -152.68090 0.00000 DYNA PRESS> 0.00000 -22.40261 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 -995.28411 239.72569 -1235.00979 290.33804 DYNA PROP> 21.00406 -993.08388 246.84216 2.20023 794.49968 DYNA INTERN> 83.22505 106.39745 0.00000 36.92332 39.77438 DYNA EXTERN> -168.01119 -1181.59650 0.00000 -151.72231 0.00000 DYNA PRESS> 0.00000 -529.66645 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 -994.60366 234.24161 -1228.84527 283.69612 DYNA PROP> 22.10340 -993.04369 241.63066 1.55997 35.56120 DYNA INTERN> 88.17447 100.02603 0.00000 39.39543 42.91871 DYNA EXTERN> -161.60228 -1187.09468 0.00000 -150.66295 0.00000 DYNA PRESS> 0.00000 -23.70747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04637 OLD TEMPERATURE - 283.6961 NEW TEMPERATURE - 310.6183 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1169046 VELOCITY : 2.53726897E-14 -1.01081413E-14 1.71614823E-02 ANGULAR MOMENTUM : -239.13514 -7.3889690 4.54272464E-11 KINETIC ENERGY : 0.51793159 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.06259 255.78268 -1228.84527 309.78508 DYNA PROP> 22.10340 -970.59506 263.17880 2.46752 38.74233 DYNA INTERN> 88.17447 100.02603 0.00000 39.39543 42.91871 DYNA EXTERN> -161.60228 -1187.09468 0.00000 -150.66295 0.00000 DYNA PRESS> 0.00000 -25.82822 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 -973.83137 254.67199 -1228.50335 308.43989 DYNA PROP> 21.08461 -971.01605 261.50027 2.81532 322.68066 DYNA INTERN> 75.01312 127.00509 0.00000 36.23720 32.14589 DYNA EXTERN> -172.15655 -1179.57740 0.00000 -147.17071 0.00000 DYNA PRESS> 0.00000 -215.12044 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 -972.59859 237.19521 -1209.79379 287.27330 DYNA PROP> 22.14137 -971.09748 245.04901 1.50111 294.50976 DYNA INTERN> 86.25288 123.03498 0.00000 32.46007 40.30242 DYNA EXTERN> -161.59451 -1185.60763 0.00000 -144.64199 0.00000 DYNA PRESS> 0.00000 -196.33984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97428 OLD TEMPERATURE - 287.2733 NEW TEMPERATURE - 272.6855 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0643349 VELOCITY : -2.87299699E-15 4.71057111E-15 1.16498493E-02 ANGULAR MOMENTUM : 245.46141 277.06471 2.14305970E-10 KINETIC ENERGY : 0.23867307 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.13148 224.66231 -1209.79379 272.09439 DYNA PROP> 22.14137 -982.51693 232.51273 2.61455 292.83188 DYNA INTERN> 86.25288 123.03498 0.00000 32.46007 40.30242 DYNA EXTERN> -161.59451 -1185.60763 0.00000 -144.64199 0.00000 DYNA PRESS> 0.00000 -195.22126 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 -986.90705 255.37413 -1242.28118 309.29027 DYNA PROP> 19.27955 -983.82700 261.40336 3.08005 127.10467 DYNA INTERN> 67.68695 113.71878 0.00000 43.79111 38.96236 DYNA EXTERN> -181.39694 -1176.84823 0.00000 -148.19520 0.00000 DYNA PRESS> 0.00000 -84.73645 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 -986.20106 240.56822 -1226.76927 291.35844 DYNA PROP> 20.90863 -983.84171 247.19860 2.35935 273.79225 DYNA INTERN> 79.21973 106.71969 0.00000 46.28766 32.71340 DYNA EXTERN> -164.83114 -1177.90047 0.00000 -148.97815 0.00000 DYNA PRESS> 0.00000 -182.52817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.08151 245.30901 -1234.39052 297.10014 AVER PROP> 20.95298 -986.79544 252.16481 2.28607 256.49138 AVER INTERN> 77.72167 111.84907 0.00000 39.46722 35.52408 AVER EXTERN> -169.96441 -1180.36011 0.00000 -148.62804 0.00000 AVER PRESS> 0.00000 -170.99425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1440.00000 8.60173 9.84873 10.01520 11.92806 FLUC PROP> 0.67740 8.63275 9.67420 0.42539 260.74429 FLUC INTERN> 5.89822 7.25516 0.00000 4.34812 4.37772 FLUC EXTERN> 7.29938 6.53964 0.00000 2.63268 0.00000 FLUC PRESS> 0.00000 173.82953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92873562E-02 1.92873562E-02 E AT STEP 0 : -996.44876 -996.44876 CORR. COEFFICIENT : 0.64495954 0.64495954 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.20106 240.56822 -1226.76927 291.35844 DYNA PROP> 20.90863 -982.57173 247.19860 3.62932 273.79225 DYNA INTERN> 79.21973 106.71969 0.00000 46.28766 32.71340 DYNA EXTERN> -164.83114 -1177.90047 0.00000 -148.97815 0.00000 DYNA PRESS> 0.00000 -182.52817 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 -986.55052 257.98707 -1244.53758 312.45487 DYNA PROP> 20.02012 -983.89505 264.29304 2.65546 843.69484 DYNA INTERN> 73.11553 102.90757 0.00000 37.05965 36.97522 DYNA EXTERN> -169.26327 -1169.52841 0.00000 -155.80387 0.00000 DYNA PRESS> 0.00000 -562.46322 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 -986.84849 240.44138 -1227.28987 291.20483 DYNA PROP> 19.50786 -983.84357 246.53555 3.00492 199.04381 DYNA INTERN> 70.57428 120.74246 0.00000 32.35739 30.50281 DYNA EXTERN> -158.27530 -1168.68536 0.00000 -154.50614 0.00000 DYNA PRESS> 0.00000 -132.69588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.84849 240.44138 -1227.28987 291.20483 DYNA PROP> 19.50786 -984.46175 246.53555 2.38675 199.04381 DYNA INTERN> 70.57428 120.74246 0.00000 32.35739 30.50281 DYNA EXTERN> -158.27530 -1168.68536 0.00000 -154.50614 0.00000 DYNA PRESS> 0.00000 -132.69588 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 -985.71218 241.18604 -1226.89822 292.10671 DYNA PROP> 21.32102 -983.84337 248.34070 1.86881 -273.79306 DYNA INTERN> 79.90633 109.66395 0.00000 44.55527 36.31462 DYNA EXTERN> -161.87359 -1184.76488 0.00000 -150.69992 0.00000 DYNA PRESS> 0.00000 182.52871 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 -986.33087 245.39802 -1231.72888 297.20794 DYNA PROP> 20.41002 -983.73206 252.02022 2.59881 508.92243 DYNA INTERN> 71.59200 112.05312 0.00000 35.86271 36.66575 DYNA EXTERN> -162.40691 -1175.00786 0.00000 -150.48771 0.00000 DYNA PRESS> 0.00000 -339.28162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.33087 245.39802 -1231.72888 297.20794 DYNA PROP> 20.41002 -980.95207 252.02022 5.37879 508.92243 DYNA INTERN> 71.59200 112.05312 0.00000 35.86271 36.66575 DYNA EXTERN> -162.40691 -1175.00786 0.00000 -150.48771 0.00000 DYNA PRESS> 0.00000 -339.28162 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 -985.80688 241.86080 -1227.66768 292.92393 DYNA PROP> 21.58267 -983.79183 248.90248 2.01505 367.69176 DYNA INTERN> 82.08544 112.22307 0.00000 53.70262 30.39837 DYNA EXTERN> -176.81546 -1181.17684 0.00000 -148.08488 0.00000 DYNA PRESS> 0.00000 -245.12784 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 -986.75204 261.42095 -1248.17299 316.61374 DYNA PROP> 18.59070 -983.58720 267.35240 3.16484 38.34113 DYNA INTERN> 63.51216 116.71192 0.00000 38.85464 29.62171 DYNA EXTERN> -160.39467 -1192.78625 0.00000 -143.69251 0.00000 DYNA PRESS> 0.00000 -25.56076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99175 OLD TEMPERATURE - 316.6137 NEW TEMPERATURE - 311.4113 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7815374 VELOCITY : -3.06787820E-14 -6.73400493E-15 9.85769676E-03 ANGULAR MOMENTUM : 239.37274 128.07633 4.04168985E-10 KINETIC ENERGY : 0.17088885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.38012 256.79288 -1248.17299 311.00855 DYNA PROP> 18.59070 -989.40201 262.72258 1.97810 37.72486 DYNA INTERN> 63.51216 116.71192 0.00000 38.85464 29.62171 DYNA EXTERN> -160.39467 -1192.78625 0.00000 -143.69251 0.00000 DYNA PRESS> 0.00000 -25.14991 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 -990.51441 253.55375 -1244.06816 307.08557 DYNA PROP> 20.67693 -988.32596 260.49501 2.18845 97.86204 DYNA INTERN> 83.38769 111.46430 0.00000 38.45122 33.55606 DYNA EXTERN> -177.79258 -1188.53657 0.00000 -144.59829 0.00000 DYNA PRESS> 0.00000 -65.24136 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 -990.83972 241.22168 -1232.06139 292.14987 DYNA PROP> 20.56383 -988.39468 247.95572 2.44504 50.74960 DYNA INTERN> 66.36933 116.33263 0.00000 52.75617 34.31418 DYNA EXTERN> -174.36952 -1182.80107 0.00000 -144.66311 0.00000 DYNA PRESS> 0.00000 -33.83307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.83972 241.22168 -1232.06139 292.14987 DYNA PROP> 20.56383 -986.09842 247.95572 4.74130 50.74960 DYNA INTERN> 66.36933 116.33263 0.00000 52.75617 34.31418 DYNA EXTERN> -174.36952 -1182.80107 0.00000 -144.66311 0.00000 DYNA PRESS> 0.00000 -33.83307 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 -991.16919 246.05485 -1237.22405 298.00345 DYNA PROP> 19.86305 -988.27255 252.29396 2.89664 43.97261 DYNA INTERN> 75.35523 120.41741 0.00000 39.80240 33.42202 DYNA EXTERN> -166.97279 -1193.02666 0.00000 -146.22165 0.00000 DYNA PRESS> 0.00000 -29.31507 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 -990.29169 239.52118 -1229.81287 290.09035 DYNA PROP> 21.24734 -988.37199 246.48445 1.91970 132.68941 DYNA INTERN> 75.77780 127.24536 0.00000 37.80838 33.23815 DYNA EXTERN> -176.59864 -1180.34400 0.00000 -146.93994 0.00000 DYNA PRESS> 0.00000 -88.45961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.90487 247.23740 -1235.14227 299.43566 AVER PROP> 20.79789 -985.63643 254.04490 2.26844 250.39892 AVER INTERN> 77.65892 113.17841 0.00000 40.87294 33.40173 AVER EXTERN> -171.20598 -1180.09430 0.00000 -148.95398 0.00000 AVER PRESS> 0.00000 -166.93261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1442.00000 2.25790 8.61964 9.00365 10.43946 FLUC PROP> 0.62749 2.22400 8.40110 0.38657 270.00493 FLUC INTERN> 5.94496 7.41187 0.00000 4.61029 3.83657 FLUC EXTERN> 7.33597 9.04477 0.00000 3.84724 0.00000 FLUC PRESS> 0.00000 180.00328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.45243496E-03 -6.45243496E-03 E AT STEP 0 : -982.40699 -982.40699 CORR. COEFFICIENT : -0.83752669 -0.83752669 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.29169 239.52118 -1229.81287 290.09035 DYNA PROP> 21.24734 -987.85792 246.48445 2.43378 132.68941 DYNA INTERN> 75.77780 127.24536 0.00000 37.80838 33.23815 DYNA EXTERN> -176.59864 -1180.34400 0.00000 -146.93994 0.00000 DYNA PRESS> 0.00000 -88.45961 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 -991.14531 249.30703 -1240.45234 301.94225 DYNA PROP> 19.60226 -988.44229 255.40338 2.70303 686.08051 DYNA INTERN> 69.92505 119.14120 0.00000 42.43794 28.76972 DYNA EXTERN> -177.33090 -1169.81793 0.00000 -153.57742 0.00000 DYNA PRESS> 0.00000 -457.38701 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 -990.44210 240.10438 -1230.54648 290.79668 DYNA PROP> 20.36392 -988.50874 246.85123 1.93336 309.55357 DYNA INTERN> 80.64918 110.51040 0.00000 36.48602 28.50989 DYNA EXTERN> -159.33641 -1173.70500 0.00000 -153.66055 0.00000 DYNA PRESS> 0.00000 -206.36905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.44210 240.10438 -1230.54648 290.79668 DYNA PROP> 20.36392 -986.53180 246.85123 3.91030 309.55357 DYNA INTERN> 80.64918 110.51040 0.00000 36.48602 28.50989 DYNA EXTERN> -159.33641 -1173.70500 0.00000 -153.66055 0.00000 DYNA PRESS> 0.00000 -206.36905 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 -991.64255 258.82960 -1250.47216 313.47529 DYNA PROP> 18.63891 -988.44808 264.29599 3.19447 -202.33448 DYNA INTERN> 62.15228 111.57841 0.00000 41.61453 36.12705 DYNA EXTERN> -172.24350 -1175.81422 0.00000 -153.88671 0.00000 DYNA PRESS> 0.00000 134.88965 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 -990.83580 256.92876 -1247.76457 311.17313 DYNA PROP> 19.60713 -988.52829 263.17502 2.30752 145.31670 DYNA INTERN> 58.40818 120.86361 0.00000 39.98051 37.78589 DYNA EXTERN> -174.13592 -1175.59414 0.00000 -155.07269 0.00000 DYNA PRESS> 0.00000 -96.87780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.83580 256.92876 -1247.76457 311.17313 DYNA PROP> 19.60713 -990.10724 263.17502 0.72856 145.31670 DYNA INTERN> 58.40818 120.86361 0.00000 39.98051 37.78589 DYNA EXTERN> -174.13592 -1175.59414 0.00000 -155.07269 0.00000 DYNA PRESS> 0.00000 -96.87780 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 -989.89291 233.27222 -1223.16513 282.52207 DYNA PROP> 21.56261 -988.48872 240.40184 1.40419 -98.62216 DYNA INTERN> 82.59126 108.28669 0.00000 44.71221 29.39821 DYNA EXTERN> -154.36573 -1180.51002 0.00000 -153.27773 0.00000 DYNA PRESS> 0.00000 65.74811 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 -990.19085 234.61979 -1224.81064 284.15414 DYNA PROP> 21.68906 -988.54690 241.78942 1.64395 1003.50266 DYNA INTERN> 84.70710 117.31724 0.00000 46.77764 34.35323 DYNA EXTERN> -171.50136 -1179.97040 0.00000 -156.49408 0.00000 DYNA PRESS> 0.00000 -669.00178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.19085 234.61979 -1224.81064 284.15414 DYNA PROP> 21.68906 -987.00889 241.78942 3.18196 1003.50266 DYNA INTERN> 84.70710 117.31724 0.00000 46.77764 34.35323 DYNA EXTERN> -171.50136 -1179.97040 0.00000 -156.49408 0.00000 DYNA PRESS> 0.00000 -669.00178 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 -990.52451 255.31123 -1245.83574 309.21409 DYNA PROP> 20.78087 -988.33390 262.06507 2.19061 132.54329 DYNA INTERN> 73.11059 112.57969 0.00000 38.11830 25.84855 DYNA EXTERN> -160.83548 -1183.81917 0.00000 -150.83821 0.00000 DYNA PRESS> 0.00000 -88.36219 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 -990.77520 246.59838 -1237.37358 298.66174 DYNA PROP> 20.49241 -988.37693 253.07367 2.39826 618.09053 DYNA INTERN> 85.34767 106.07949 0.00000 36.84730 38.68094 DYNA EXTERN> -177.84666 -1174.58498 0.00000 -151.89733 0.00000 DYNA PRESS> 0.00000 -412.06036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.77520 246.59838 -1237.37358 298.66174 DYNA PROP> 20.49241 -989.11988 253.07367 1.65531 618.09053 DYNA INTERN> 85.34767 106.07949 0.00000 36.84730 38.68094 DYNA EXTERN> -177.84666 -1174.58498 0.00000 -151.89733 0.00000 DYNA PRESS> 0.00000 -412.06036 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 -990.63039 249.36064 -1239.99103 302.00717 DYNA PROP> 20.53106 -988.36986 255.80531 2.26054 -1.16655 DYNA INTERN> 81.99426 104.07006 0.00000 50.60919 25.85727 DYNA EXTERN> -160.00284 -1190.07291 0.00000 -152.44606 0.00000 DYNA PRESS> 0.00000 0.77770 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 -990.59101 259.86594 -1250.45695 314.73042 DYNA PROP> 20.43478 -988.20232 266.43018 2.38869 238.05331 DYNA INTERN> 72.39079 111.69058 0.00000 42.11134 38.15301 DYNA EXTERN> -185.59707 -1179.03289 0.00000 -150.17271 0.00000 DYNA PRESS> 0.00000 -158.70221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.62038 246.20152 -1236.82190 298.18109 AVER PROP> 20.34479 -988.43655 252.75125 2.18383 258.19044 AVER INTERN> 75.28396 114.81013 0.00000 41.17512 34.07325 AVER EXTERN> -172.33494 -1176.88856 0.00000 -152.94085 0.00000 AVER PRESS> 0.00000 -172.12696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1444.00000 0.35189 8.04483 8.25950 9.74331 FLUC PROP> 0.64117 0.08681 7.84812 0.37854 303.88426 FLUC INTERN> 6.00463 7.16157 0.00000 4.58013 4.19276 FLUC EXTERN> 6.57523 7.08643 0.00000 1.94465 0.00000 FLUC PRESS> 0.00000 202.58950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80883596E-04 1.80883596E-04 E AT STEP 0 : -988.52708 -988.52708 CORR. COEFFICIENT : 0.60152834 0.60152834 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.59101 259.86594 -1250.45695 314.73042 DYNA PROP> 20.43478 -987.23913 266.43018 3.35189 238.05331 DYNA INTERN> 72.39079 111.69058 0.00000 42.11134 38.15301 DYNA EXTERN> -185.59707 -1179.03289 0.00000 -150.17271 0.00000 DYNA PRESS> 0.00000 -158.70221 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 -990.58814 253.61833 -1244.20647 307.16377 DYNA PROP> 20.71479 -988.28880 260.16878 2.29934 250.36674 DYNA INTERN> 71.46504 124.39175 0.00000 41.81647 37.50892 DYNA EXTERN> -183.34888 -1188.91259 0.00000 -147.12717 0.00000 DYNA PRESS> 0.00000 -166.91116 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 -990.58534 254.37576 -1244.96110 308.08112 DYNA PROP> 20.16663 -988.38715 260.88675 2.19819 18.43724 DYNA INTERN> 74.30187 108.14935 0.00000 46.12429 38.87429 DYNA EXTERN> -184.68337 -1177.31421 0.00000 -150.41333 0.00000 DYNA PRESS> 0.00000 -12.29149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.58534 254.37576 -1244.96110 308.08112 DYNA PROP> 20.16663 -990.79755 260.88675 -0.21222 18.43724 DYNA INTERN> 74.30187 108.14935 0.00000 46.12429 38.87429 DYNA EXTERN> -184.68337 -1177.31421 0.00000 -150.41333 0.00000 DYNA PRESS> 0.00000 -12.29149 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 -990.42624 246.30037 -1236.72661 298.30081 DYNA PROP> 20.63074 -988.44505 253.22659 1.98118 163.89922 DYNA INTERN> 81.13538 119.83856 0.00000 38.89742 34.63660 DYNA EXTERN> -175.28458 -1184.39757 0.00000 -151.55241 0.00000 DYNA PRESS> 0.00000 -109.26615 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 -990.64250 246.61200 -1237.25450 298.67823 DYNA PROP> 20.61725 -988.42996 253.36845 2.21254 390.69037 DYNA INTERN> 77.54497 106.41889 0.00000 50.75398 35.22499 DYNA EXTERN> -181.40633 -1176.34229 0.00000 -149.44872 0.00000 DYNA PRESS> 0.00000 -260.46025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.64250 246.61200 -1237.25450 298.67823 DYNA PROP> 20.61725 -990.98020 253.36845 -0.33771 390.69037 DYNA INTERN> 77.54497 106.41889 0.00000 50.75398 35.22499 DYNA EXTERN> -181.40633 -1176.34229 0.00000 -149.44872 0.00000 DYNA PRESS> 0.00000 -260.46025 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 -990.39307 233.00145 -1223.39452 282.19413 DYNA PROP> 21.00793 -988.43187 239.98425 1.96120 414.98588 DYNA INTERN> 84.12207 111.97368 0.00000 43.48467 39.71795 DYNA EXTERN> -169.78776 -1183.29478 0.00000 -149.61036 0.00000 DYNA PRESS> 0.00000 -276.65725 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 -991.25772 259.79925 -1251.05697 314.64965 DYNA PROP> 19.31776 -988.38239 265.78480 2.87533 618.49250 DYNA INTERN> 67.86597 110.80482 0.00000 38.68985 35.61677 DYNA EXTERN> -175.05272 -1175.59977 0.00000 -153.38189 0.00000 DYNA PRESS> 0.00000 -412.32833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.25772 259.79925 -1251.05697 314.64965 DYNA PROP> 19.31776 -991.46637 265.78480 -0.20866 618.49250 DYNA INTERN> 67.86597 110.80482 0.00000 38.68985 35.61677 DYNA EXTERN> -175.05272 -1175.59977 0.00000 -153.38189 0.00000 DYNA PRESS> 0.00000 -412.32833 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 -990.92145 248.34266 -1239.26411 300.77428 DYNA PROP> 19.79953 -988.51863 254.61610 2.40282 197.98972 DYNA INTERN> 68.37495 113.44283 0.00000 49.38071 38.24084 DYNA EXTERN> -176.80787 -1176.29105 0.00000 -155.60453 0.00000 DYNA PRESS> 0.00000 -131.99315 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 -990.42800 237.96494 -1228.39294 288.20554 DYNA PROP> 20.85288 -988.43149 244.72788 1.99651 -18.41494 DYNA INTERN> 77.55224 111.91334 0.00000 50.59444 38.72426 DYNA EXTERN> -174.65002 -1177.10243 0.00000 -155.42478 0.00000 DYNA PRESS> 0.00000 12.27662 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> 722800 1445.60000 -990.42800 237.96494 -1228.39294 288.20554 DYNA PROP> 20.85288 -988.21299 244.72788 2.21501 -18.41494 DYNA INTERN> 77.55224 111.91334 0.00000 50.59444 38.72426 DYNA EXTERN> -174.65002 -1177.10243 0.00000 -155.42478 0.00000 DYNA PRESS> 0.00000 12.27662 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 -990.30414 253.82818 -1244.13233 307.41794 DYNA PROP> 21.15667 -988.40268 260.62135 1.90146 329.91653 DYNA INTERN> 79.27586 112.88607 0.00000 42.80608 29.15653 DYNA EXTERN> -177.46409 -1177.75450 0.00000 -153.03828 0.00000 DYNA PRESS> 0.00000 -219.94435 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 -990.93348 238.67112 -1229.60460 289.06082 DYNA PROP> 19.94743 -988.43079 244.80792 2.50269 304.01205 DYNA INTERN> 74.62710 120.19657 0.00000 51.14367 32.21998 DYNA EXTERN> -166.93623 -1186.43112 0.00000 -154.42457 0.00000 DYNA PRESS> 0.00000 -202.67470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.60532 246.01222 -1236.61754 297.95182 AVER PROP> 20.60348 -988.40413 252.61509 2.20118 259.44568 AVER INTERN> 77.56726 112.45017 0.00000 43.56995 34.50207 AVER EXTERN> -174.42732 -1178.39013 0.00000 -151.88954 0.00000 AVER PRESS> 0.00000 -172.96379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1446.00000 0.33772 8.48624 8.68999 10.27791 FLUC PROP> 0.58469 0.08095 8.30282 0.35905 278.68977 FLUC INTERN> 5.97201 7.78378 0.00000 4.37818 4.33946 FLUC EXTERN> 7.30935 7.05894 0.00000 2.66576 0.00000 FLUC PRESS> 0.00000 185.79318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.50555243E-04 -1.50555243E-04 E AT STEP 0 : -988.32878 -988.32878 CORR. COEFFICIENT : -0.53690816 -0.53690816 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.93348 238.67112 -1229.60460 289.06082 DYNA PROP> 19.94743 -987.81560 244.80792 3.11788 304.01205 DYNA INTERN> 74.62710 120.19657 0.00000 51.14367 32.21998 DYNA EXTERN> -166.93623 -1186.43112 0.00000 -154.42457 0.00000 DYNA PRESS> 0.00000 -202.67470 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 -990.05921 243.31015 -1233.36936 294.67927 DYNA PROP> 20.51270 -988.54570 250.06950 1.51352 173.00658 DYNA INTERN> 72.82683 127.45149 0.00000 39.36681 31.02733 DYNA EXTERN> -175.73678 -1173.72347 0.00000 -154.58158 0.00000 DYNA PRESS> 0.00000 -115.33772 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 -990.85852 256.08559 -1246.94411 310.15194 DYNA PROP> 19.72415 -988.53086 262.12591 2.32766 196.77073 DYNA INTERN> 74.54685 106.91183 0.00000 52.38287 29.43464 DYNA EXTERN> -179.86576 -1175.96623 0.00000 -154.38832 0.00000 DYNA PRESS> 0.00000 -131.18049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.85852 256.08559 -1246.94411 310.15194 DYNA PROP> 19.72415 -990.36846 262.12591 0.49006 196.77073 DYNA INTERN> 74.54685 106.91183 0.00000 52.38287 29.43464 DYNA EXTERN> -179.86576 -1175.96623 0.00000 -154.38832 0.00000 DYNA PRESS> 0.00000 -131.18049 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 -990.36392 240.33473 -1230.69865 291.07566 DYNA PROP> 20.97252 -988.40183 246.86181 1.96209 1025.18496 DYNA INTERN> 79.38860 118.50844 0.00000 50.91493 31.68467 DYNA EXTERN> -189.94501 -1166.33738 0.00000 -154.91290 0.00000 DYNA PRESS> 0.00000 -683.45664 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 -990.41305 246.05802 -1236.47107 298.00729 DYNA PROP> 20.90415 -988.38896 252.62588 2.02409 484.31798 DYNA INTERN> 89.06882 100.90127 0.00000 51.45521 30.72066 DYNA EXTERN> -170.90781 -1187.12615 0.00000 -150.58307 0.00000 DYNA PRESS> 0.00000 -322.87865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.41305 246.05802 -1236.47107 298.00729 DYNA PROP> 20.90415 -988.52799 252.62588 1.88506 484.31798 DYNA INTERN> 89.06882 100.90127 0.00000 51.45521 30.72066 DYNA EXTERN> -170.90781 -1187.12615 0.00000 -150.58307 0.00000 DYNA PRESS> 0.00000 -322.87865 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 -990.63832 243.48637 -1234.12469 294.89270 DYNA PROP> 20.08262 -988.28293 249.66958 2.35540 100.63484 DYNA INTERN> 77.45190 110.32275 0.00000 47.10211 35.19691 DYNA EXTERN> -178.55482 -1173.81904 0.00000 -151.82450 0.00000 DYNA PRESS> 0.00000 -67.08990 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 -990.66182 258.30861 -1248.97043 312.84430 DYNA PROP> 19.89336 -988.24624 264.46601 2.41558 -76.01850 DYNA INTERN> 63.12781 115.41472 0.00000 43.24775 34.00933 DYNA EXTERN> -174.23991 -1182.27396 0.00000 -148.25617 0.00000 DYNA PRESS> 0.00000 50.67900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723600 1447.20000 -990.66182 258.30861 -1248.97043 312.84430 DYNA PROP> 19.89336 -988.23569 264.46601 2.42613 -76.01850 DYNA INTERN> 63.12781 115.41472 0.00000 43.24775 34.00933 DYNA EXTERN> -174.23991 -1182.27396 0.00000 -148.25617 0.00000 DYNA PRESS> 0.00000 50.67900 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 -990.59280 249.69196 -1240.28476 302.40845 DYNA PROP> 20.69717 -988.38546 256.29095 2.20734 466.81904 DYNA INTERN> 80.75683 107.16989 0.00000 42.79856 33.73440 DYNA EXTERN> -171.58629 -1182.35892 0.00000 -150.79923 0.00000 DYNA PRESS> 0.00000 -311.21270 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 -990.23855 244.64473 -1234.88328 296.29561 DYNA PROP> 20.84310 -988.40170 251.41302 1.83685 -121.35997 DYNA INTERN> 78.90089 122.94940 0.00000 32.96949 36.95273 DYNA EXTERN> -171.71214 -1182.93023 0.00000 -152.01341 0.00000 DYNA PRESS> 0.00000 80.90665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.23855 244.64473 -1234.88328 296.29561 DYNA PROP> 20.84310 -987.47358 251.41302 2.76497 -121.35997 DYNA INTERN> 78.90089 122.94940 0.00000 32.96949 36.95273 DYNA EXTERN> -171.71214 -1182.93023 0.00000 -152.01341 0.00000 DYNA PRESS> 0.00000 80.90665 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 -990.91050 240.15521 -1231.06571 290.85824 DYNA PROP> 20.25532 -988.48042 246.52715 2.43009 309.85200 DYNA INTERN> 66.86384 127.34772 0.00000 39.77298 37.74038 DYNA EXTERN> -171.16486 -1179.65111 0.00000 -151.97467 0.00000 DYNA PRESS> 0.00000 -206.56800 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 -990.08482 244.91204 -1234.99686 296.61936 DYNA PROP> 20.82931 -988.50287 251.87458 1.58195 304.96779 DYNA INTERN> 78.25821 117.73302 0.00000 41.10206 30.78100 DYNA EXTERN> -170.81190 -1182.13913 0.00000 -149.92012 0.00000 DYNA PRESS> 0.00000 -203.31186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.54728 245.01488 -1235.56217 296.74392 AVER PROP> 20.36701 -988.40848 251.43631 2.13881 254.29683 AVER INTERN> 75.54186 113.57174 0.00000 44.65387 33.59709 AVER EXTERN> -170.89584 -1180.05169 0.00000 -151.97920 0.00000 AVER PRESS> 0.00000 -169.53122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1448.00000 0.34281 8.46635 8.66455 10.25382 FLUC PROP> 0.59485 0.08676 8.26364 0.36439 268.93813 FLUC INTERN> 5.59684 7.47053 0.00000 6.70554 4.07462 FLUC EXTERN> 7.32839 5.80752 0.00000 1.98567 0.00000 FLUC PRESS> 0.00000 179.29209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.98426327E-05 4.98426327E-05 E AT STEP 0 : -988.43342 -988.43342 CORR. COEFFICIENT : 0.16583443 0.16583443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.08482 244.91204 -1234.99686 296.61936 DYNA PROP> 20.82931 -990.02197 251.87458 0.06285 304.96779 DYNA INTERN> 78.25821 117.73302 0.00000 41.10206 30.78100 DYNA EXTERN> -170.81190 -1182.13913 0.00000 -149.92012 0.00000 DYNA PRESS> 0.00000 -203.31186 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 -989.92521 218.12986 -1208.05507 264.18276 DYNA PROP> 21.52698 -988.42729 225.46687 1.49792 -218.70386 DYNA INTERN> 82.83440 125.37931 0.00000 41.94268 38.07876 DYNA EXTERN> -167.59408 -1178.93961 0.00000 -149.75652 0.00000 DYNA PRESS> 0.00000 145.80257 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 -990.45261 246.50873 -1236.96134 298.55316 DYNA PROP> 21.10446 -988.38273 253.46890 2.06988 903.31580 DYNA INTERN> 83.89576 109.29154 0.00000 44.14897 31.44765 DYNA EXTERN> -178.21970 -1178.78754 0.00000 -148.73803 0.00000 DYNA PRESS> 0.00000 -602.21053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.45261 246.50873 -1236.96134 298.55316 DYNA PROP> 21.10446 -987.76144 253.46890 2.69117 903.31580 DYNA INTERN> 83.89576 109.29154 0.00000 44.14897 31.44765 DYNA EXTERN> -178.21970 -1178.78754 0.00000 -148.73803 0.00000 DYNA PRESS> 0.00000 -602.21053 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 -990.85773 243.06674 -1233.92447 294.38448 DYNA PROP> 20.02279 -988.22900 249.47230 2.62872 -57.57391 DYNA INTERN> 81.72515 108.45221 0.00000 42.86060 33.19480 DYNA EXTERN> -168.23102 -1184.98266 0.00000 -146.94354 0.00000 DYNA PRESS> 0.00000 38.38260 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 -990.82856 243.64434 -1234.47291 295.08402 DYNA PROP> 20.13447 -988.28543 250.22408 2.54313 541.77791 DYNA INTERN> 73.39209 115.57556 0.00000 47.64780 35.66540 DYNA EXTERN> -187.53832 -1172.06265 0.00000 -147.15279 0.00000 DYNA PRESS> 0.00000 -361.18527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.82856 243.64434 -1234.47291 295.08402 DYNA PROP> 20.13447 -986.35900 250.22408 4.46956 541.77791 DYNA INTERN> 73.39209 115.57556 0.00000 47.64780 35.66540 DYNA EXTERN> -187.53832 -1172.06265 0.00000 -147.15279 0.00000 DYNA PRESS> 0.00000 -361.18527 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 -990.98529 259.23348 -1250.21877 313.96443 DYNA PROP> 19.90239 -988.19063 265.49662 2.79466 -111.16140 DYNA INTERN> 64.45283 110.30296 0.00000 44.30830 28.20052 DYNA EXTERN> -169.23609 -1184.49976 0.00000 -143.74754 0.00000 DYNA PRESS> 0.00000 74.10760 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 -990.25770 230.71365 -1220.97135 279.42332 DYNA PROP> 21.09304 -988.30011 237.76012 1.95759 204.14864 DYNA INTERN> 73.37263 133.25869 0.00000 37.71997 36.05472 DYNA EXTERN> -176.86739 -1177.27620 0.00000 -147.23377 0.00000 DYNA PRESS> 0.00000 -136.09910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.25770 230.71365 -1220.97135 279.42332 DYNA PROP> 21.09304 -989.39163 237.76012 0.86607 204.14864 DYNA INTERN> 73.37263 133.25869 0.00000 37.71997 36.05472 DYNA EXTERN> -176.86739 -1177.27620 0.00000 -147.23377 0.00000 DYNA PRESS> 0.00000 -136.09910 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 -990.50964 247.97465 -1238.48428 300.32856 DYNA PROP> 20.65061 -988.47234 254.93540 2.03729 176.24593 DYNA INTERN> 75.52168 117.73650 0.00000 36.45709 29.97481 DYNA EXTERN> -176.34647 -1170.86872 0.00000 -150.95918 0.00000 DYNA PRESS> 0.00000 -117.49729 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 -990.33355 233.90376 -1224.23732 283.28695 DYNA PROP> 21.28701 -988.32416 241.07820 2.00939 -113.07041 DYNA INTERN> 72.26022 119.56203 0.00000 43.28868 36.40303 DYNA EXTERN> -163.05784 -1184.35988 0.00000 -148.33355 0.00000 DYNA PRESS> 0.00000 75.38028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03525 OLD TEMPERATURE - 283.2870 NEW TEMPERATURE - 303.6105 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.5921374 VELOCITY : 4.74684658E-14 -5.18317495E-15 5.42332529E-03 ANGULAR MOMENTUM : 276.57780 339.30102 2.09566372E-10 KINETIC ENERGY : 5.17242398E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -973.96433 250.27299 -1224.23732 303.11214 DYNA PROP> 21.28701 -971.57141 257.45315 2.39292 -110.69769 DYNA INTERN> 72.26022 119.56203 0.00000 43.28868 36.40303 DYNA EXTERN> -163.05784 -1184.35988 0.00000 -148.33355 0.00000 DYNA PRESS> 0.00000 73.79846 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 -973.32165 233.43819 -1206.75984 282.72309 DYNA PROP> 22.74391 -971.73921 241.43285 1.58244 399.91970 DYNA INTERN> 101.17566 123.84724 0.00000 47.01368 29.95080 DYNA EXTERN> -178.91932 -1184.37312 0.00000 -145.45478 0.00000 DYNA PRESS> 0.00000 -266.61314 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 -974.25898 261.45188 -1235.71085 316.65119 DYNA PROP> 21.43439 -971.65373 268.53420 2.60524 157.68883 DYNA INTERN> 81.47613 117.42295 0.00000 36.14677 37.33140 DYNA EXTERN> -184.37887 -1175.03594 0.00000 -148.67329 0.00000 DYNA PRESS> 0.00000 -105.12589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.28401 244.97613 -1232.26014 296.69698 AVER PROP> 20.80103 -984.99885 251.82540 2.28516 233.37313 AVER INTERN> 77.37151 114.90449 0.00000 43.02723 34.27295 AVER EXTERN> -172.92568 -1181.30581 0.00000 -147.60483 0.00000 AVER PRESS> 0.00000 -155.58209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1450.00000 6.61118 10.10552 9.50336 12.23906 FLUC PROP> 0.70724 6.65512 9.95809 0.44554 259.47657 FLUC INTERN> 6.38548 8.09611 0.00000 4.13828 4.23260 FLUC EXTERN> 7.38513 6.57794 0.00000 2.03687 0.00000 FLUC PRESS> 0.00000 172.98438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60142011E-02 1.60142011E-02 E AT STEP 0 : -993.01395 -993.01395 CORR. COEFFICIENT : 0.69463778 0.69463778 VELOCITIES HAVE BEEN SCALED - 0.97452 OLD TEMPERATURE - 316.6512 NEW TEMPERATURE - 300.7191 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.5750359 VELOCITY : 8.91291633E-15 5.98220119E-15 4.02486231E-03 ANGULAR MOMENTUM : 142.52095 120.74412 -5.83936163E-11 KINETIC ENERGY : 2.84881905E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.51067 248.20018 -1235.71085 300.60171 DYNA PROP> 21.43439 -985.14984 255.27843 2.36084 155.96699 DYNA INTERN> 81.47613 117.42295 0.00000 36.14677 37.33140 DYNA EXTERN> -184.37887 -1175.03594 0.00000 -148.67329 0.00000 DYNA PRESS> 0.00000 -103.97799 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 -988.03425 249.26194 -1237.29619 301.88764 DYNA PROP> 20.87957 -985.27243 255.86088 2.76182 38.43010 DYNA INTERN> 77.65077 104.50067 0.00000 43.08881 35.45275 DYNA EXTERN> -157.34601 -1189.26460 0.00000 -151.37858 0.00000 DYNA PRESS> 0.00000 -25.62007 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 -987.39021 256.05619 -1243.44640 310.11633 DYNA PROP> 21.45411 -985.23692 263.32573 2.15329 -89.16470 DYNA INTERN> 73.91142 123.76974 0.00000 38.17181 34.04509 DYNA EXTERN> -173.06993 -1189.40657 0.00000 -150.86796 0.00000 DYNA PRESS> 0.00000 59.44313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.39021 256.05619 -1243.44640 310.11633 DYNA PROP> 21.45411 -987.36241 263.32573 0.02780 -89.16470 DYNA INTERN> 73.91142 123.76974 0.00000 38.17181 34.04509 DYNA EXTERN> -173.06993 -1189.40657 0.00000 -150.86796 0.00000 DYNA PRESS> 0.00000 59.44313 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 -987.81041 242.04409 -1229.85449 293.14591 DYNA PROP> 20.77930 -985.13563 248.79801 2.67478 133.11882 DYNA INTERN> 81.35320 114.76838 0.00000 43.13174 30.66289 DYNA EXTERN> -176.35988 -1169.46396 0.00000 -153.94685 0.00000 DYNA PRESS> 0.00000 -88.74588 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 -987.37147 252.14412 -1239.51559 305.37832 DYNA PROP> 21.36565 -985.12970 259.22273 2.24177 141.34928 DYNA INTERN> 81.47146 106.97184 0.00000 45.35772 34.73486 DYNA EXTERN> -171.88040 -1184.56387 0.00000 -151.60719 0.00000 DYNA PRESS> 0.00000 -94.23285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.37147 252.14412 -1239.51559 305.37832 DYNA PROP> 21.36565 -985.03674 259.22273 2.33473 141.34928 DYNA INTERN> 81.47146 106.97184 0.00000 45.35772 34.73486 DYNA EXTERN> -171.88040 -1184.56387 0.00000 -151.60719 0.00000 DYNA PRESS> 0.00000 -94.23285 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 -987.27456 237.97539 -1225.24995 288.21820 DYNA PROP> 21.46610 -985.17529 245.29115 2.09927 498.59316 DYNA INTERN> 84.85320 107.61326 0.00000 37.46876 37.87638 DYNA EXTERN> -163.26115 -1176.64266 0.00000 -153.15774 0.00000 DYNA PRESS> 0.00000 -332.39544 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 -987.81604 244.16575 -1231.98179 295.71551 DYNA PROP> 21.15018 -985.05469 250.88843 2.76135 876.85608 DYNA INTERN> 79.91698 112.46965 0.00000 48.56416 38.20906 DYNA EXTERN> -177.57269 -1181.35938 0.00000 -152.20956 0.00000 DYNA PRESS> 0.00000 -584.57072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.81604 244.16575 -1231.98179 295.71551 DYNA PROP> 21.15018 -984.75352 250.88843 3.06252 876.85608 DYNA INTERN> 79.91698 112.46965 0.00000 48.56416 38.20906 DYNA EXTERN> -177.57269 -1181.35938 0.00000 -152.20956 0.00000 DYNA PRESS> 0.00000 -584.57072 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 -987.53599 244.74944 -1232.28543 296.42243 DYNA PROP> 20.62888 -985.03479 251.46967 2.50120 170.78370 DYNA INTERN> 78.68591 119.35542 0.00000 41.80045 31.61280 DYNA EXTERN> -180.97663 -1171.20444 0.00000 -151.55894 0.00000 DYNA PRESS> 0.00000 -113.85580 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 -988.04916 248.77890 -1236.82805 301.30261 DYNA PROP> 20.60580 -985.14537 255.21903 2.90378 44.64078 DYNA INTERN> 74.49870 104.23587 0.00000 43.35816 43.02187 DYNA EXTERN> -170.91244 -1178.00532 0.00000 -153.02489 0.00000 DYNA PRESS> 0.00000 -29.76052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725800 1451.60000 -988.04916 248.77890 -1236.82805 301.30261 DYNA PROP> 20.60580 -987.44104 255.21903 0.60811 44.64078 DYNA INTERN> 74.49870 104.23587 0.00000 43.35816 43.02187 DYNA EXTERN> -170.91244 -1178.00532 0.00000 -153.02489 0.00000 DYNA PRESS> 0.00000 -29.76052 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 -986.82399 243.92970 -1230.75370 295.42963 DYNA PROP> 21.88410 -985.14652 251.57786 1.67747 297.32355 DYNA INTERN> 91.33302 106.27255 0.00000 45.55218 35.95883 DYNA EXTERN> -175.93204 -1184.16490 0.00000 -149.77334 0.00000 DYNA PRESS> 0.00000 -198.21570 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 -987.64408 241.24179 -1228.88587 292.17423 DYNA PROP> 20.68931 -985.03469 247.87600 2.60938 -7.00055 DYNA INTERN> 76.71233 115.50661 0.00000 47.64511 33.26849 DYNA EXTERN> -174.61281 -1177.85787 0.00000 -149.54772 0.00000 DYNA PRESS> 0.00000 4.66703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.49048 246.59931 -1234.08979 298.66286 AVER PROP> 21.13472 -985.15160 253.61753 2.33889 267.18443 AVER INTERN> 80.48196 113.14603 0.00000 41.61702 35.31981 AVER EXTERN> -173.57857 -1179.30315 0.00000 -151.77289 0.00000 AVER PRESS> 0.00000 -178.12295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1452.00000 0.33763 8.83064 9.03420 10.69502 FLUC PROP> 0.55851 0.07249 8.62452 0.35986 230.40680 FLUC INTERN> 5.95633 7.08950 0.00000 4.06034 4.44212 FLUC EXTERN> 7.85176 6.94361 0.00000 1.28600 0.00000 FLUC PRESS> 0.00000 153.60454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45043491E-04 1.45043491E-04 E AT STEP 0 : -985.22419 -985.22419 CORR. COEFFICIENT : 0.57763870 0.57763870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.64408 241.24179 -1228.88587 292.17423 DYNA PROP> 20.68931 -984.06663 247.87600 3.57744 -7.00055 DYNA INTERN> 76.71233 115.50661 0.00000 47.64511 33.26849 DYNA EXTERN> -174.61281 -1177.85787 0.00000 -149.54772 0.00000 DYNA PRESS> 0.00000 4.66703 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 -986.67246 232.87908 -1219.55154 282.04593 DYNA PROP> 22.03088 -985.11686 240.26207 1.55560 -10.96302 DYNA INTERN> 87.69284 122.65359 0.00000 45.88873 37.83751 DYNA EXTERN> -177.41861 -1189.96349 0.00000 -146.24212 0.00000 DYNA PRESS> 0.00000 7.30868 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 -988.00223 260.40598 -1248.40821 315.38447 DYNA PROP> 19.47759 -985.07475 266.40721 2.92748 -16.75795 DYNA INTERN> 64.22002 116.85997 0.00000 46.85090 41.25957 DYNA EXTERN> -186.88222 -1182.95534 0.00000 -147.76111 0.00000 DYNA PRESS> 0.00000 11.17197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.00223 260.40598 -1248.40821 315.38447 DYNA PROP> 19.47759 -985.08561 266.40721 2.91662 -16.75795 DYNA INTERN> 64.22002 116.85997 0.00000 46.85090 41.25957 DYNA EXTERN> -186.88222 -1182.95534 0.00000 -147.76111 0.00000 DYNA PRESS> 0.00000 11.17197 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 -987.13778 260.40568 -1247.54346 315.38411 DYNA PROP> 20.53428 -985.08043 267.02500 2.05735 532.41917 DYNA INTERN> 81.49762 110.70327 0.00000 41.75310 33.17089 DYNA EXTERN> -177.36995 -1188.84045 0.00000 -148.45794 0.00000 DYNA PRESS> 0.00000 -354.94611 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 -987.13845 239.96230 -1227.10075 290.62460 DYNA PROP> 20.33117 -984.98697 246.39175 2.15148 325.23948 DYNA INTERN> 70.72193 126.82760 0.00000 43.97063 42.50151 DYNA EXTERN> -176.59524 -1186.39199 0.00000 -148.13518 0.00000 DYNA PRESS> 0.00000 -216.82632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99059 OLD TEMPERATURE - 290.6246 NEW TEMPERATURE - 285.1799 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7362260 VELOCITY : -5.59712945E-15 -1.25722974E-14 -3.98586771E-03 ANGULAR MOMENTUM : 53.397206 116.95423 -3.10921331E-10 KINETIC ENERGY : 2.79388529E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.69325 235.40750 -1227.10075 285.10817 DYNA PROP> 20.33117 -989.55202 241.83561 2.14122 324.55316 DYNA INTERN> 70.72193 126.82760 0.00000 43.97063 42.50151 DYNA EXTERN> -176.59524 -1186.39199 0.00000 -148.13518 0.00000 DYNA PRESS> 0.00000 -216.36877 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 -991.25130 233.64779 -1224.89909 282.97694 DYNA PROP> 21.49556 -989.78411 240.76160 1.46719 471.87350 DYNA INTERN> 92.21938 112.36218 0.00000 47.06964 33.65254 DYNA EXTERN> -172.94467 -1187.71235 0.00000 -149.54580 0.00000 DYNA PRESS> 0.00000 -314.58233 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 -991.70409 238.21413 -1229.91822 288.50735 DYNA PROP> 20.71575 -989.69879 244.98137 2.00530 -50.87686 DYNA INTERN> 79.75447 128.06900 0.00000 40.08433 33.92154 DYNA EXTERN> -182.30774 -1180.82040 0.00000 -148.61942 0.00000 DYNA PRESS> 0.00000 33.91791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.70409 238.21413 -1229.91822 288.50735 DYNA PROP> 20.71575 -989.96256 244.98137 1.74153 -50.87686 DYNA INTERN> 79.75447 128.06900 0.00000 40.08433 33.92154 DYNA EXTERN> -182.30774 -1180.82040 0.00000 -148.61942 0.00000 DYNA PRESS> 0.00000 33.91791 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 -991.95883 238.48358 -1230.44241 288.83369 DYNA PROP> 20.36132 -989.59296 245.09026 2.36587 90.33396 DYNA INTERN> 73.73338 124.46724 0.00000 39.02204 39.43926 DYNA EXTERN> -176.10254 -1184.12711 0.00000 -146.87468 0.00000 DYNA PRESS> 0.00000 -60.22264 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 -991.80574 243.94958 -1235.75532 295.45370 DYNA PROP> 20.19609 -989.51925 250.54500 2.28649 -40.66414 DYNA INTERN> 69.60715 114.85993 0.00000 40.86750 44.44912 DYNA EXTERN> -171.55237 -1188.74360 0.00000 -145.24306 0.00000 DYNA PRESS> 0.00000 27.10943 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> 726800 1453.60000 -991.80574 243.94958 -1235.75532 295.45370 DYNA PROP> 20.19609 -987.98456 250.54500 3.82118 -40.66414 DYNA INTERN> 69.60715 114.85993 0.00000 40.86750 44.44912 DYNA EXTERN> -171.55237 -1188.74360 0.00000 -145.24306 0.00000 DYNA PRESS> 0.00000 27.10943 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 -991.14969 236.88215 -1228.03185 286.89416 DYNA PROP> 21.80973 -989.71309 244.16370 1.43660 241.42043 DYNA INTERN> 75.64293 123.44053 0.00000 37.45687 43.85361 DYNA EXTERN> -176.01679 -1184.49608 0.00000 -147.91291 0.00000 DYNA PRESS> 0.00000 -160.94696 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 -992.01109 250.63132 -1242.64241 303.54613 DYNA PROP> 20.95027 -989.70112 257.36101 2.30997 286.13501 DYNA INTERN> 79.76247 113.29664 0.00000 34.47654 34.09047 DYNA EXTERN> -167.29848 -1184.57109 0.00000 -152.39896 0.00000 DYNA PRESS> 0.00000 -190.75667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.01242 246.35793 -1236.37035 298.37052 AVER PROP> 20.62730 -987.80462 252.98247 2.20780 233.72268 AVER INTERN> 77.60812 115.66034 0.00000 42.56421 36.17163 AVER EXTERN> -177.33565 -1182.99998 0.00000 -148.03902 0.00000 AVER PRESS> 0.00000 -155.81512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1454.00000 2.26013 8.97428 9.13514 10.86898 FLUC PROP> 0.62448 2.24420 8.76686 0.37978 245.40178 FLUC INTERN> 6.08398 7.68491 0.00000 4.18953 4.39071 FLUC EXTERN> 7.08437 6.65862 0.00000 1.64245 0.00000 FLUC PRESS> 0.00000 163.60119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.53593191E-03 -6.53593191E-03 E AT STEP 0 : -984.53338 -984.53338 CORR. COEFFICIENT : -0.84072759 -0.84072759 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.01109 250.63132 -1242.64241 303.54613 DYNA PROP> 20.95027 -989.23761 257.36101 2.77348 286.13501 DYNA INTERN> 79.76247 113.29664 0.00000 34.47654 34.09047 DYNA EXTERN> -167.29848 -1184.57109 0.00000 -152.39896 0.00000 DYNA PRESS> 0.00000 -190.75667 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 -991.70212 247.07660 -1238.77871 299.24091 DYNA PROP> 21.45124 -989.76424 253.99464 1.93787 702.31289 DYNA INTERN> 84.45523 111.95953 0.00000 37.87363 35.22398 DYNA EXTERN> -174.92036 -1182.65852 0.00000 -150.71221 0.00000 DYNA PRESS> 0.00000 -468.20859 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 -991.64587 243.10656 -1234.75243 294.43270 DYNA PROP> 21.09163 -989.70384 249.94878 1.94202 710.73912 DYNA INTERN> 75.41764 121.08766 0.00000 44.81990 37.32469 DYNA EXTERN> -183.36386 -1180.37554 0.00000 -149.66291 0.00000 DYNA PRESS> 0.00000 -473.82608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.64587 243.10656 -1234.75243 294.43270 DYNA PROP> 21.09163 -987.91047 249.94878 3.73540 710.73912 DYNA INTERN> 75.41764 121.08766 0.00000 44.81990 37.32469 DYNA EXTERN> -183.36386 -1180.37554 0.00000 -149.66291 0.00000 DYNA PRESS> 0.00000 -473.82608 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 -992.00431 261.82323 -1253.82755 317.10095 DYNA PROP> 20.88248 -989.69084 268.38764 2.31347 -5.81983 DYNA INTERN> 77.33077 108.08306 0.00000 45.49008 36.09960 DYNA EXTERN> -185.04495 -1185.79682 0.00000 -149.98927 0.00000 DYNA PRESS> 0.00000 3.87989 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 -991.95926 253.43871 -1245.39797 306.94623 DYNA PROP> 20.25539 -989.61931 259.93804 2.33995 392.96394 DYNA INTERN> 69.00073 116.59612 0.00000 36.83113 45.38418 DYNA EXTERN> -186.58271 -1177.89903 0.00000 -148.72840 0.00000 DYNA PRESS> 0.00000 -261.97596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.95926 253.43871 -1245.39797 306.94623 DYNA PROP> 20.25539 -989.15200 259.93804 2.80726 392.96394 DYNA INTERN> 69.00073 116.59612 0.00000 36.83113 45.38418 DYNA EXTERN> -186.58271 -1177.89903 0.00000 -148.72840 0.00000 DYNA PRESS> 0.00000 -261.97596 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 -991.26909 235.57829 -1226.84738 285.31502 DYNA PROP> 21.74954 -989.70042 242.76408 1.56867 -169.48382 DYNA INTERN> 78.80208 132.12253 0.00000 43.27615 33.82088 DYNA EXTERN> -180.98474 -1186.34203 0.00000 -147.54224 0.00000 DYNA PRESS> 0.00000 112.98921 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 -992.49858 260.12134 -1252.61992 315.03974 DYNA PROP> 19.64383 -989.62510 266.05409 2.87348 -61.02011 DYNA INTERN> 73.84471 105.55179 0.00000 34.87174 35.19040 DYNA EXTERN> -188.35106 -1164.80038 0.00000 -148.92711 0.00000 DYNA PRESS> 0.00000 40.68007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.49858 260.12134 -1252.61992 315.03974 DYNA PROP> 19.64383 -990.83329 266.05409 1.66529 -61.02011 DYNA INTERN> 73.84471 105.55179 0.00000 34.87174 35.19040 DYNA EXTERN> -188.35106 -1164.80038 0.00000 -148.92711 0.00000 DYNA PRESS> 0.00000 40.68007 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 -991.36604 232.79261 -1224.15865 281.94120 DYNA PROP> 21.23384 -989.67071 239.86483 1.69533 517.65188 DYNA INTERN> 88.38928 105.11099 0.00000 44.44422 41.43506 DYNA EXTERN> -160.04245 -1196.58352 0.00000 -146.91222 0.00000 DYNA PRESS> 0.00000 -345.10125 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 -991.98364 257.74480 -1249.72844 312.16145 DYNA PROP> 20.50779 -989.69902 264.12543 2.28462 282.20735 DYNA INTERN> 78.18450 111.14119 0.00000 38.55312 36.53551 DYNA EXTERN> -181.33077 -1181.85294 0.00000 -150.95906 0.00000 DYNA PRESS> 0.00000 -188.13823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.98364 257.74480 -1249.72844 312.16145 DYNA PROP> 20.50779 -989.60682 264.12543 2.37682 282.20735 DYNA INTERN> 78.18450 111.14119 0.00000 38.55312 36.53551 DYNA EXTERN> -181.33077 -1181.85294 0.00000 -150.95906 0.00000 DYNA PRESS> 0.00000 -188.13823 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 -992.55710 249.89243 -1242.44953 302.65125 DYNA PROP> 19.48316 -989.61314 255.78655 2.94396 -367.06918 DYNA INTERN> 63.34581 124.39267 0.00000 43.66246 37.52666 DYNA EXTERN> -174.16068 -1185.67604 0.00000 -151.54041 0.00000 DYNA PRESS> 0.00000 244.71279 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 -991.44128 242.16889 -1233.61016 293.29706 DYNA PROP> 21.66515 -989.72209 249.18614 1.71919 422.27470 DYNA INTERN> 87.14851 110.90824 0.00000 41.32454 33.51216 DYNA EXTERN> -170.80142 -1183.29278 0.00000 -152.40942 0.00000 DYNA PRESS> 0.00000 -281.51646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.87557 244.31714 -1236.19272 295.89887 AVER PROP> 20.77154 -989.66932 250.94107 2.20626 268.92639 AVER INTERN> 79.48829 114.51796 0.00000 41.50219 36.87027 AVER EXTERN> -177.15338 -1181.38839 0.00000 -150.02966 0.00000 AVER PRESS> 0.00000 -179.28426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1456.00000 0.34065 9.09903 9.29372 11.02007 FLUC PROP> 0.60947 0.06127 8.90379 0.36692 288.70455 FLUC INTERN> 6.36278 6.94527 0.00000 4.30287 4.25345 FLUC EXTERN> 7.10823 6.37515 0.00000 1.71755 0.00000 FLUC PRESS> 0.00000 192.46970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.50248399E-05 3.50248399E-05 E AT STEP 0 : -989.68685 -989.68685 CORR. COEFFICIENT : 0.16502803 0.16502803 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.44128 242.16889 -1233.61016 293.29706 DYNA PROP> 21.66515 -992.87100 249.18614 -1.42972 422.27470 DYNA INTERN> 87.14851 110.90824 0.00000 41.32454 33.51216 DYNA EXTERN> -170.80142 -1183.29278 0.00000 -152.40942 0.00000 DYNA PRESS> 0.00000 -281.51646 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 -991.57658 238.22381 -1229.80039 288.51907 DYNA PROP> 22.00878 -989.57833 245.47546 1.99825 320.80074 DYNA INTERN> 80.35370 129.66233 0.00000 40.98496 35.51725 DYNA EXTERN> -180.11857 -1184.08590 0.00000 -152.11416 0.00000 DYNA PRESS> 0.00000 -213.86716 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 -991.82734 250.35114 -1242.17848 303.20680 DYNA PROP> 20.92030 -989.55157 257.07673 2.27577 -73.57216 DYNA INTERN> 77.99224 102.48099 0.00000 46.28322 34.92799 DYNA EXTERN> -179.65928 -1170.84880 0.00000 -153.35483 0.00000 DYNA PRESS> 0.00000 49.04811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.82734 250.35114 -1242.17848 303.20680 DYNA PROP> 20.92030 -988.37333 257.07673 3.45401 -73.57216 DYNA INTERN> 77.99224 102.48099 0.00000 46.28322 34.92799 DYNA EXTERN> -179.65928 -1170.84880 0.00000 -153.35483 0.00000 DYNA PRESS> 0.00000 49.04811 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 -992.14755 237.03701 -1229.18456 287.08170 DYNA PROP> 20.02980 -989.57822 243.17882 2.56934 200.86742 DYNA INTERN> 68.97590 120.24585 0.00000 48.42472 39.38420 DYNA EXTERN> -176.29003 -1176.02815 0.00000 -153.89705 0.00000 DYNA PRESS> 0.00000 -133.91161 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 -991.35761 243.36487 -1234.72248 294.74555 DYNA PROP> 20.68080 -989.50698 250.02204 1.85063 -138.07137 DYNA INTERN> 81.55810 111.33732 0.00000 43.11196 40.27374 DYNA EXTERN> -172.99920 -1188.21220 0.00000 -149.79221 0.00000 DYNA PRESS> 0.00000 92.04758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.35761 243.36487 -1234.72248 294.74555 DYNA PROP> 20.68080 -988.88884 250.02204 2.46877 -138.07137 DYNA INTERN> 81.55810 111.33732 0.00000 43.11196 40.27374 DYNA EXTERN> -172.99920 -1188.21220 0.00000 -149.79221 0.00000 DYNA PRESS> 0.00000 92.04758 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 -991.04651 235.39657 -1226.44308 285.09493 DYNA PROP> 21.74485 -989.53963 242.36777 1.50688 287.91020 DYNA INTERN> 86.77553 114.42454 0.00000 45.07762 30.28632 DYNA EXTERN> -167.92771 -1185.01203 0.00000 -150.06737 0.00000 DYNA PRESS> 0.00000 -191.94013 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 -991.14806 242.45048 -1233.59854 293.63811 DYNA PROP> 21.58338 -989.57865 249.45393 1.56941 739.96003 DYNA INTERN> 82.11850 109.46663 0.00000 39.28493 38.45789 DYNA EXTERN> -173.83330 -1179.29704 0.00000 -149.79614 0.00000 DYNA PRESS> 0.00000 -493.30668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728600 1457.20000 -991.14806 242.45048 -1233.59854 293.63811 DYNA PROP> 21.58338 -988.39783 249.45393 2.75023 739.96003 DYNA INTERN> 82.11850 109.46663 0.00000 39.28493 38.45789 DYNA EXTERN> -173.83330 -1179.29704 0.00000 -149.79614 0.00000 DYNA PRESS> 0.00000 -493.30668 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 -991.73577 241.74300 -1233.47877 292.78126 DYNA PROP> 20.11205 -989.46912 248.07124 2.26665 -616.65462 DYNA INTERN> 65.44510 122.58922 0.00000 40.57293 39.74590 DYNA EXTERN> -169.96299 -1185.53166 0.00000 -146.33727 0.00000 DYNA PRESS> 0.00000 411.10308 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 -991.32427 238.51113 -1229.83540 288.86705 DYNA PROP> 21.46629 -989.45594 245.52279 1.86834 438.82683 DYNA INTERN> 84.82174 117.62651 0.00000 39.59609 36.97516 DYNA EXTERN> -175.43975 -1186.75476 0.00000 -146.66039 0.00000 DYNA PRESS> 0.00000 -292.55122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32427 238.51113 -1229.83540 288.86705 DYNA PROP> 21.46629 -990.34084 245.52279 0.98343 438.82683 DYNA INTERN> 84.82174 117.62651 0.00000 39.59609 36.97516 DYNA EXTERN> -175.43975 -1186.75476 0.00000 -146.66039 0.00000 DYNA PRESS> 0.00000 -292.55122 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 -991.22107 238.77744 -1229.99851 289.18959 DYNA PROP> 21.79724 -989.57464 245.99183 1.64643 -204.08170 DYNA INTERN> 75.79679 111.61145 0.00000 46.60254 39.97586 DYNA EXTERN> -187.58126 -1168.29497 0.00000 -148.10892 0.00000 DYNA PRESS> 0.00000 136.05447 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 -991.55705 245.96083 -1237.51788 297.88958 DYNA PROP> 21.54796 -989.60916 253.08070 1.94789 -8.70193 DYNA INTERN> 72.17295 129.28537 0.00000 41.45537 35.63685 DYNA EXTERN> -186.88847 -1177.98840 0.00000 -151.19155 0.00000 DYNA PRESS> 0.00000 5.80129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.73765 246.04275 -1237.78039 297.98879 AVER PROP> 20.76170 -989.52827 252.66821 2.20938 238.20163 AVER INTERN> 78.79261 112.05544 0.00000 41.55745 36.96552 AVER EXTERN> -175.94444 -1181.16377 0.00000 -150.04320 0.00000 AVER PRESS> 0.00000 -158.80109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1458.00000 0.36365 7.86500 8.08380 9.52551 FLUC PROP> 0.69342 0.06888 7.65498 0.38935 326.14759 FLUC INTERN> 6.52810 7.43835 0.00000 3.88122 4.72452 FLUC EXTERN> 6.88489 6.71739 0.00000 2.57635 0.00000 FLUC PRESS> 0.00000 217.43173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09232220E-04 1.09232220E-04 E AT STEP 0 : -989.58294 -989.58294 CORR. COEFFICIENT : 0.45781057 0.45781057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.55705 245.96083 -1237.51788 297.88958 DYNA PROP> 21.54796 -990.29430 253.08070 1.26274 -8.70193 DYNA INTERN> 72.17295 129.28537 0.00000 41.45537 35.63685 DYNA EXTERN> -186.88847 -1177.98840 0.00000 -151.19155 0.00000 DYNA PRESS> 0.00000 5.80129 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 -992.22657 231.09475 -1223.32132 279.88488 DYNA PROP> 20.61639 -989.68718 237.71949 2.53939 368.81892 DYNA INTERN> 73.37846 129.00544 0.00000 41.44359 31.88347 DYNA EXTERN> -167.60854 -1180.42188 0.00000 -151.00186 0.00000 DYNA PRESS> 0.00000 -245.87928 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 -992.26316 239.96093 -1232.22410 290.62295 DYNA PROP> 20.81513 -989.51707 246.54744 2.74610 788.24494 DYNA INTERN> 84.43492 115.32921 0.00000 41.07737 34.61746 DYNA EXTERN> -184.87601 -1172.94829 0.00000 -149.85877 0.00000 DYNA PRESS> 0.00000 -525.49663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.26316 239.96093 -1232.22410 290.62295 DYNA PROP> 20.81513 -989.69264 246.54744 2.57053 788.24494 DYNA INTERN> 84.43492 115.32921 0.00000 41.07737 34.61746 DYNA EXTERN> -184.87601 -1172.94829 0.00000 -149.85877 0.00000 DYNA PRESS> 0.00000 -525.49663 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 -991.85594 247.92454 -1239.78048 300.26787 DYNA PROP> 21.50229 -989.56439 254.94375 2.29155 463.69753 DYNA INTERN> 91.40414 99.90876 0.00000 42.32326 37.35733 DYNA EXTERN> -181.33644 -1178.52019 0.00000 -150.91734 0.00000 DYNA PRESS> 0.00000 -309.13168 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 -992.70675 251.16110 -1243.86785 304.18776 DYNA PROP> 19.72948 -989.50190 257.28946 3.20485 -29.03292 DYNA INTERN> 73.96214 100.68787 0.00000 44.15096 44.57565 DYNA EXTERN> -168.59702 -1189.43062 0.00000 -149.21682 0.00000 DYNA PRESS> 0.00000 19.35528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.70675 251.16110 -1243.86785 304.18776 DYNA PROP> 19.72948 -992.02280 257.28946 0.68395 -29.03292 DYNA INTERN> 73.96214 100.68787 0.00000 44.15096 44.57565 DYNA EXTERN> -168.59702 -1189.43062 0.00000 -149.21682 0.00000 DYNA PRESS> 0.00000 19.35528 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 -991.61965 235.65149 -1227.27114 285.40367 DYNA PROP> 21.70274 -989.62826 242.90947 1.99140 -160.40619 DYNA INTERN> 72.07786 129.08626 0.00000 46.11270 32.23426 DYNA EXTERN> -172.19840 -1184.67300 0.00000 -149.91083 0.00000 DYNA PRESS> 0.00000 106.93746 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 -991.09812 224.32745 -1215.42558 271.68883 DYNA PROP> 22.45441 -989.51219 232.07494 1.58593 214.76095 DYNA INTERN> 86.31449 117.98881 0.00000 41.10402 41.20730 DYNA EXTERN> -176.02635 -1177.13293 0.00000 -148.88093 0.00000 DYNA PRESS> 0.00000 -143.17397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.09812 224.32745 -1215.42558 271.68883 DYNA PROP> 22.45441 -986.65372 232.07494 4.44440 214.76095 DYNA INTERN> 86.31449 117.98881 0.00000 41.10402 41.20730 DYNA EXTERN> -176.02635 -1177.13293 0.00000 -148.88093 0.00000 DYNA PRESS> 0.00000 -143.17397 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 -992.35864 259.48441 -1251.84305 314.26834 DYNA PROP> 20.25672 -989.49599 265.91537 2.86265 -33.07220 DYNA INTERN> 69.98749 111.52074 0.00000 46.70685 32.62031 DYNA EXTERN> -179.86183 -1185.97368 0.00000 -146.84293 0.00000 DYNA PRESS> 0.00000 22.04814 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 -991.89532 259.40537 -1251.30069 314.17261 DYNA PROP> 21.15549 -989.53931 266.25785 2.35601 111.67491 DYNA INTERN> 73.22170 116.45397 0.00000 43.84363 29.79350 DYNA EXTERN> -174.37301 -1192.36389 0.00000 -147.87659 0.00000 DYNA PRESS> 0.00000 -74.44994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.89532 259.40537 -1251.30069 314.17261 DYNA PROP> 21.15549 -989.50287 266.25785 2.39244 111.67491 DYNA INTERN> 73.22170 116.45397 0.00000 43.84363 29.79350 DYNA EXTERN> -174.37301 -1192.36389 0.00000 -147.87659 0.00000 DYNA PRESS> 0.00000 -74.44994 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 -992.06913 246.60561 -1238.67473 298.67049 DYNA PROP> 20.60568 -989.60205 253.33209 2.46707 262.31856 DYNA INTERN> 79.86505 113.86690 0.00000 37.44831 37.09375 DYNA EXTERN> -179.33850 -1176.37978 0.00000 -151.23046 0.00000 DYNA PRESS> 0.00000 -174.87904 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 -991.19621 230.92512 -1222.12133 279.67944 DYNA PROP> 22.26413 -989.63348 238.38781 1.56273 -190.17976 DYNA INTERN> 90.95180 115.95047 0.00000 38.57155 36.24531 DYNA EXTERN> -182.07408 -1170.49196 0.00000 -151.27442 0.00000 DYNA PRESS> 0.00000 126.78651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.87316 244.82827 -1236.70144 296.51791 AVER PROP> 21.21174 -989.56573 251.75078 2.30744 263.19876 AVER INTERN> 79.49922 112.06654 0.00000 42.04122 36.41378 AVER EXTERN> -176.27240 -1180.74523 0.00000 -149.70457 0.00000 AVER PRESS> 0.00000 -175.46584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1460.00000 0.39013 8.84705 9.08045 10.71489 FLUC PROP> 0.65210 0.06801 8.61940 0.42234 291.99425 FLUC INTERN> 6.36410 7.52488 0.00000 4.24484 3.92371 FLUC EXTERN> 6.95094 7.33595 0.00000 1.62640 0.00000 FLUC PRESS> 0.00000 194.66284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.62040393E-05 9.62040393E-05 E AT STEP 0 : -989.61388 -989.61388 CORR. COEFFICIENT : 0.40833154 0.40833154 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.19621 230.92512 -1222.12133 279.67944 DYNA PROP> 22.26413 -989.31079 238.38781 1.88542 -190.17976 DYNA INTERN> 90.95180 115.95047 0.00000 38.57155 36.24531 DYNA EXTERN> -182.07408 -1170.49196 0.00000 -151.27442 0.00000 DYNA PRESS> 0.00000 126.78651 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 -992.38340 267.87462 -1260.25802 324.42994 DYNA PROP> 20.08633 -989.43110 274.24528 2.95229 -98.41592 DYNA INTERN> 66.04831 109.11331 0.00000 35.78159 30.90356 DYNA EXTERN> -179.79431 -1174.23581 0.00000 -148.07466 0.00000 DYNA PRESS> 0.00000 65.61061 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 -990.77897 211.65106 -1202.43003 256.33612 DYNA PROP> 22.74208 -989.61938 219.58943 1.15959 277.00314 DYNA INTERN> 95.02811 113.12766 0.00000 42.57064 45.35274 DYNA EXTERN> -167.30297 -1185.04044 0.00000 -146.16578 0.00000 DYNA PRESS> 0.00000 -184.66876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.77897 211.65106 -1202.43003 256.33612 DYNA PROP> 22.74208 -990.21541 219.58943 0.56356 277.00314 DYNA INTERN> 95.02811 113.12766 0.00000 42.57064 45.35274 DYNA EXTERN> -167.30297 -1185.04044 0.00000 -146.16578 0.00000 DYNA PRESS> 0.00000 -184.66876 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 -991.40776 231.41163 -1222.81940 280.26867 DYNA PROP> 22.42126 -989.46197 238.78877 1.94579 932.35776 DYNA INTERN> 100.48617 112.21823 0.00000 41.56314 34.11131 DYNA EXTERN> -180.27414 -1183.84409 0.00000 -147.08002 0.00000 DYNA PRESS> 0.00000 -621.57184 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 -991.83350 250.89476 -1242.72826 303.86519 DYNA PROP> 21.23615 -989.51622 257.87331 2.31728 402.23499 DYNA INTERN> 75.11257 109.02395 0.00000 40.46019 44.42740 DYNA EXTERN> -176.32151 -1185.40610 0.00000 -150.02476 0.00000 DYNA PRESS> 0.00000 -268.15666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.83350 250.89476 -1242.72826 303.86519 DYNA PROP> 21.23615 -992.23977 257.87331 -0.40627 402.23499 DYNA INTERN> 75.11257 109.02395 0.00000 40.46019 44.42740 DYNA EXTERN> -176.32151 -1185.40610 0.00000 -150.02476 0.00000 DYNA PRESS> 0.00000 -268.15666 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 -991.25137 239.71481 -1230.96618 290.32487 DYNA PROP> 21.81729 -989.35589 247.03307 1.89548 160.04052 DYNA INTERN> 86.65327 111.48837 0.00000 42.10633 31.88568 DYNA EXTERN> -164.40225 -1191.02970 0.00000 -147.66788 0.00000 DYNA PRESS> 0.00000 -106.69368 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 -991.04924 245.94612 -1236.99537 297.87177 DYNA PROP> 22.34930 -989.40843 253.41306 1.64082 165.82098 DYNA INTERN> 78.82323 124.69783 0.00000 40.31639 35.51441 DYNA EXTERN> -182.89278 -1187.35911 0.00000 -146.09533 0.00000 DYNA PRESS> 0.00000 -110.54732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.04924 245.94612 -1236.99537 297.87177 DYNA PROP> 22.34930 -987.11639 253.41306 3.93285 165.82098 DYNA INTERN> 78.82323 124.69783 0.00000 40.31639 35.51441 DYNA EXTERN> -182.89278 -1187.35911 0.00000 -146.09533 0.00000 DYNA PRESS> 0.00000 -110.54732 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 -991.13949 236.11737 -1227.25686 285.96791 DYNA PROP> 22.00252 -989.42885 243.50264 1.71064 682.44645 DYNA INTERN> 98.55974 106.70687 0.00000 37.05263 37.56097 DYNA EXTERN> -176.83097 -1182.02996 0.00000 -148.27614 0.00000 DYNA PRESS> 0.00000 -454.96430 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 -991.80329 241.45839 -1233.26168 292.43656 DYNA PROP> 21.35967 -989.51728 248.36826 2.28601 379.00998 DYNA INTERN> 85.20393 119.00236 0.00000 42.46242 29.64024 DYNA EXTERN> -172.97740 -1183.85998 0.00000 -152.73325 0.00000 DYNA PRESS> 0.00000 -252.67332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.80329 241.45839 -1233.26168 292.43656 DYNA PROP> 21.35967 -992.03798 248.36826 -0.23469 379.00998 DYNA INTERN> 85.20393 119.00236 0.00000 42.46242 29.64024 DYNA EXTERN> -172.97740 -1183.85998 0.00000 -152.73325 0.00000 DYNA PRESS> 0.00000 -252.67332 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 -992.56447 247.30868 -1239.87315 299.52199 DYNA PROP> 19.99771 -989.41922 253.60683 3.14526 269.74123 DYNA INTERN> 75.96029 118.35687 0.00000 34.16637 32.00513 DYNA EXTERN> -163.64391 -1182.66575 0.00000 -154.05216 0.00000 DYNA PRESS> 0.00000 -179.82749 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 -991.40232 234.48289 -1225.88521 283.98835 DYNA PROP> 22.28159 -989.64851 241.71525 1.75381 245.70452 DYNA INTERN> 90.66798 114.46050 0.00000 35.30288 37.03167 DYNA EXTERN> -168.99545 -1180.79966 0.00000 -153.55314 0.00000 DYNA PRESS> 0.00000 -163.80301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.76684 242.82044 -1234.58728 294.08617 AVER PROP> 21.29647 -989.45247 249.76614 2.31437 249.91292 AVER INTERN> 80.88212 112.20045 0.00000 40.99372 36.26048 AVER EXTERN> -174.85811 -1181.00658 0.00000 -149.05936 0.00000 AVER PRESS> 0.00000 -166.60861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1462.00000 0.47909 9.38342 9.69608 11.36450 FLUC PROP> 0.79927 0.08409 9.09419 0.52110 270.34932 FLUC INTERN> 6.88154 7.09236 0.00000 4.44294 4.65176 FLUC EXTERN> 6.42440 6.35421 0.00000 3.02386 0.00000 FLUC PRESS> 0.00000 180.23288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18643192E-05 1.18643192E-05 E AT STEP 0 : -989.45841 -989.45841 CORR. COEFFICIENT : 4.07271122E-02 4.07271122E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.40232 234.48289 -1225.88521 283.98835 DYNA PROP> 22.28159 -992.61472 241.71525 -1.21240 245.70452 DYNA INTERN> 90.66798 114.46050 0.00000 35.30288 37.03167 DYNA EXTERN> -168.99545 -1180.79966 0.00000 -153.55314 0.00000 DYNA PRESS> 0.00000 -163.80301 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 -992.07751 252.05673 -1244.13425 305.27249 DYNA PROP> 20.09971 -989.40572 258.41261 2.67179 36.13836 DYNA INTERN> 76.02801 94.59243 0.00000 43.93164 42.21675 DYNA EXTERN> -171.18231 -1181.70818 0.00000 -148.01257 0.00000 DYNA PRESS> 0.00000 -24.09224 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 -991.73770 248.95208 -1240.68978 301.51236 DYNA PROP> 20.90009 -989.41802 255.59145 2.31968 -41.98152 DYNA INTERN> 80.85788 110.89505 0.00000 34.68309 37.58443 DYNA EXTERN> -167.36913 -1192.35297 0.00000 -144.98812 0.00000 DYNA PRESS> 0.00000 27.98768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.73770 248.95208 -1240.68978 301.51236 DYNA PROP> 20.90009 -988.57352 255.59145 3.16418 -41.98152 DYNA INTERN> 80.85788 110.89505 0.00000 34.68309 37.58443 DYNA EXTERN> -167.36913 -1192.35297 0.00000 -144.98812 0.00000 DYNA PRESS> 0.00000 27.98768 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 -991.75481 253.39789 -1245.15269 306.89679 DYNA PROP> 20.94294 -989.36625 259.97689 2.38856 361.74609 DYNA INTERN> 89.89677 102.05399 0.00000 29.98189 40.25271 DYNA EXTERN> -180.01500 -1183.39829 0.00000 -143.92477 0.00000 DYNA PRESS> 0.00000 -241.16406 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 -990.87635 233.43477 -1224.31112 282.71894 DYNA PROP> 21.25864 -989.44032 240.95850 1.43603 415.30079 DYNA INTERN> 82.47759 125.07298 0.00000 40.05464 34.64562 DYNA EXTERN> -171.94224 -1191.10198 0.00000 -143.51772 0.00000 DYNA PRESS> 0.00000 -276.86719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.87635 233.43477 -1224.31112 282.71894 DYNA PROP> 21.25864 -990.35414 240.95850 0.52222 415.30079 DYNA INTERN> 82.47759 125.07298 0.00000 40.05464 34.64562 DYNA EXTERN> -171.94224 -1191.10198 0.00000 -143.51772 0.00000 DYNA PRESS> 0.00000 -276.86719 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 -992.33583 253.45196 -1245.78779 306.96229 DYNA PROP> 19.71475 -989.42109 259.55639 2.91474 421.04628 DYNA INTERN> 71.76015 129.49321 0.00000 37.86606 29.56531 DYNA EXTERN> -186.82717 -1179.79786 0.00000 -147.84749 0.00000 DYNA PRESS> 0.00000 -280.69752 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 -991.37591 230.30419 -1221.68010 278.92741 DYNA PROP> 21.37870 -989.47168 237.16741 1.90423 246.07141 DYNA INTERN> 88.76081 112.37373 0.00000 39.66069 43.74713 DYNA EXTERN> -170.17245 -1189.17734 0.00000 -146.87266 0.00000 DYNA PRESS> 0.00000 -164.04760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.37591 230.30419 -1221.68010 278.92741 DYNA PROP> 21.37870 -988.17565 237.16741 3.20026 246.07141 DYNA INTERN> 88.76081 112.37373 0.00000 39.66069 43.74713 DYNA EXTERN> -170.17245 -1189.17734 0.00000 -146.87266 0.00000 DYNA PRESS> 0.00000 -164.04760 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 -992.10729 254.87789 -1246.98519 308.68927 DYNA PROP> 20.05336 -989.42842 261.12273 2.67887 -35.19926 DYNA INTERN> 71.04566 115.61020 0.00000 36.57915 33.47108 DYNA EXTERN> -174.80209 -1182.15989 0.00000 -146.72928 0.00000 DYNA PRESS> 0.00000 23.46617 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 -991.35402 226.83544 -1218.18946 274.72632 DYNA PROP> 21.00232 -989.41375 233.65548 1.94027 115.48635 DYNA INTERN> 75.99270 114.60277 0.00000 43.13250 36.96805 DYNA EXTERN> -164.32911 -1179.97058 0.00000 -144.58577 0.00000 DYNA PRESS> 0.00000 -76.99090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.35402 226.83544 -1218.18946 274.72632 DYNA PROP> 21.00232 -988.94818 233.65548 2.40584 115.48635 DYNA INTERN> 75.99270 114.60277 0.00000 43.13250 36.96805 DYNA EXTERN> -164.32911 -1179.97058 0.00000 -144.58577 0.00000 DYNA PRESS> 0.00000 -76.99090 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 -991.09631 230.60599 -1221.70230 279.29293 DYNA PROP> 21.14666 -989.53492 237.84429 1.56139 454.46471 DYNA INTERN> 74.54016 128.23372 0.00000 35.55638 47.43753 DYNA EXTERN> -179.16086 -1181.00368 0.00000 -147.30555 0.00000 DYNA PRESS> 0.00000 -302.97647 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 -992.12363 251.75881 -1243.88245 304.91167 DYNA PROP> 19.93603 -989.40045 257.84352 2.72318 -179.70358 DYNA INTERN> 68.15285 114.21400 0.00000 36.02066 37.26597 DYNA EXTERN> -168.22850 -1186.91223 0.00000 -144.39520 0.00000 DYNA PRESS> 0.00000 119.80238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.65542 243.64031 -1235.29573 295.07913 AVER PROP> 20.70676 -989.43278 250.30307 2.22264 251.93919 AVER INTERN> 79.28663 113.07602 0.00000 40.07299 36.11100 AVER EXTERN> -174.21143 -1183.51310 0.00000 -146.11783 0.00000 AVER PRESS> 0.00000 -167.95946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1464.00000 0.37863 8.47976 8.73028 10.27006 FLUC PROP> 0.67028 0.06670 8.24438 0.40888 260.22604 FLUC INTERN> 6.39350 7.57447 0.00000 4.82590 4.61675 FLUC EXTERN> 7.20650 5.66373 0.00000 2.05696 0.00000 FLUC PRESS> 0.00000 173.48403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.74299093E-06 -3.74299093E-06 E AT STEP 0 : -989.43090 -989.43090 CORR. COEFFICIENT : -1.61985293E-02 -1.61985293E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.12363 251.75881 -1243.88245 304.91167 DYNA PROP> 19.93603 -990.42403 257.84352 1.69960 -179.70358 DYNA INTERN> 68.15285 114.21400 0.00000 36.02066 37.26597 DYNA EXTERN> -168.22850 -1186.91223 0.00000 -144.39520 0.00000 DYNA PRESS> 0.00000 119.80238 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 -991.48750 230.75446 -1222.24196 279.47275 DYNA PROP> 21.14919 -989.42662 237.47574 2.06088 119.14141 DYNA INTERN> 80.69792 126.97750 0.00000 35.85518 29.21066 DYNA EXTERN> -178.70593 -1169.56949 0.00000 -146.70779 0.00000 DYNA PRESS> 0.00000 -79.42761 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 -991.92137 242.32862 -1234.24998 293.49051 DYNA PROP> 20.39661 -989.38916 248.68780 2.53221 482.15700 DYNA INTERN> 71.04737 119.44285 0.00000 43.76950 34.58727 DYNA EXTERN> -184.22637 -1171.69893 0.00000 -147.17166 0.00000 DYNA PRESS> 0.00000 -321.43800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.92137 242.32862 -1234.24998 293.49051 DYNA PROP> 20.39661 -990.55725 248.68780 1.36411 482.15700 DYNA INTERN> 71.04737 119.44285 0.00000 43.76950 34.58727 DYNA EXTERN> -184.22637 -1171.69893 0.00000 -147.17166 0.00000 DYNA PRESS> 0.00000 -321.43800 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 -991.25135 239.57778 -1230.82913 290.15889 DYNA PROP> 20.97693 -989.46390 246.66584 1.78745 -123.18817 DYNA INTERN> 83.37230 108.98754 0.00000 43.71849 38.83603 DYNA EXTERN> -174.55953 -1185.45379 0.00000 -145.73017 0.00000 DYNA PRESS> 0.00000 82.12544 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 -991.80148 248.87736 -1240.67884 301.42187 DYNA PROP> 20.62102 -989.44430 255.49804 2.35718 61.53351 DYNA INTERN> 72.36945 117.69599 0.00000 36.45521 40.83750 DYNA EXTERN> -173.93134 -1186.86971 0.00000 -147.23593 0.00000 DYNA PRESS> 0.00000 -41.02234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.80148 248.87736 -1240.67884 301.42187 DYNA PROP> 20.62102 -988.79014 255.49804 3.01134 61.53351 DYNA INTERN> 72.36945 117.69599 0.00000 36.45521 40.83750 DYNA EXTERN> -173.93134 -1186.86971 0.00000 -147.23593 0.00000 DYNA PRESS> 0.00000 -41.02234 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 -991.68503 250.54804 -1242.23306 303.44526 DYNA PROP> 20.80079 -989.44500 257.16778 2.24002 393.81419 DYNA INTERN> 78.75439 113.80443 0.00000 34.86820 37.23562 DYNA EXTERN> -173.00461 -1184.71685 0.00000 -149.17424 0.00000 DYNA PRESS> 0.00000 -262.54280 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 -992.02602 263.51233 -1255.53835 319.14666 DYNA PROP> 19.86622 -989.46016 269.96273 2.56586 -11.41940 DYNA INTERN> 65.97166 107.48200 0.00000 32.98380 40.97729 DYNA EXTERN> -178.59101 -1177.23860 0.00000 -147.12349 0.00000 DYNA PRESS> 0.00000 7.61294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.02602 263.51233 -1255.53835 319.14666 DYNA PROP> 19.86622 -992.55217 269.96273 -0.52615 -11.41940 DYNA INTERN> 65.97166 107.48200 0.00000 32.98380 40.97729 DYNA EXTERN> -178.59101 -1177.23860 0.00000 -147.12349 0.00000 DYNA PRESS> 0.00000 7.61294 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 -991.65714 227.57668 -1219.23382 275.62405 DYNA PROP> 20.52637 -989.55219 234.58440 2.10495 342.29810 DYNA INTERN> 83.86084 122.27559 0.00000 40.44592 35.89961 DYNA EXTERN> -176.49421 -1174.17617 0.00000 -151.04540 0.00000 DYNA PRESS> 0.00000 -228.19873 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 -992.12885 257.06251 -1249.19136 311.33511 DYNA PROP> 20.59922 -989.63122 263.69501 2.49763 725.41390 DYNA INTERN> 79.69821 104.85112 0.00000 41.29035 35.65952 DYNA EXTERN> -177.99228 -1180.65360 0.00000 -152.04468 0.00000 DYNA PRESS> 0.00000 -483.60927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.12885 257.06251 -1249.19136 311.33511 DYNA PROP> 20.59922 -989.65067 263.69501 2.47817 725.41390 DYNA INTERN> 79.69821 104.85112 0.00000 41.29035 35.65952 DYNA EXTERN> -177.99228 -1180.65360 0.00000 -152.04468 0.00000 DYNA PRESS> 0.00000 -483.60927 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 -992.19626 244.63849 -1236.83475 296.28806 DYNA PROP> 20.40307 -989.53350 251.14612 2.66277 439.88562 DYNA INTERN> 79.18353 117.42273 0.00000 35.98234 47.89442 DYNA EXTERN> -182.89651 -1180.99613 0.00000 -153.42513 0.00000 DYNA PRESS> 0.00000 -293.25708 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 -992.15371 252.14359 -1244.29730 305.37768 DYNA PROP> 21.03474 -989.62761 258.59087 2.52611 -35.31667 DYNA INTERN> 75.09837 104.80716 0.00000 44.73991 42.06609 DYNA EXTERN> -180.02682 -1178.39475 0.00000 -152.58725 0.00000 DYNA PRESS> 0.00000 23.54445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.73441 245.87971 -1237.61412 297.79133 AVER PROP> 20.77289 -989.49683 252.59457 2.23758 249.55917 AVER INTERN> 78.83897 112.75262 0.00000 39.56696 36.43802 AVER EXTERN> -174.85711 -1181.82050 0.00000 -148.53308 0.00000 AVER PRESS> 0.00000 -166.37278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1466.00000 0.38863 8.88578 9.13779 10.76180 FLUC PROP> 0.64478 0.08783 8.68436 0.40851 265.35246 FLUC INTERN> 6.18792 6.77395 0.00000 4.35825 4.52904 FLUC EXTERN> 5.53636 6.52949 0.00000 2.65474 0.00000 FLUC PRESS> 0.00000 176.90164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.30307991E-04 -2.30307991E-04 E AT STEP 0 : -989.38156 -989.38156 CORR. COEFFICIENT : -0.75695976 -0.75695976 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.15371 252.14359 -1244.29730 305.37768 DYNA PROP> 21.03474 -992.11143 258.59087 0.04229 -35.31667 DYNA INTERN> 75.09837 104.80716 0.00000 44.73991 42.06609 DYNA EXTERN> -180.02682 -1178.39475 0.00000 -152.58725 0.00000 DYNA PRESS> 0.00000 23.54445 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 -991.64194 236.99205 -1228.63400 287.02726 DYNA PROP> 21.19821 -989.57802 244.14857 2.06392 499.44231 DYNA INTERN> 87.41157 110.47238 0.00000 41.04735 39.77399 DYNA EXTERN> -168.69434 -1186.49191 0.00000 -152.15304 0.00000 DYNA PRESS> 0.00000 -332.96154 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 -991.76674 250.60916 -1242.37590 303.51929 DYNA PROP> 20.32785 -989.36897 257.29617 2.39777 316.93188 DYNA INTERN> 76.44584 121.71202 0.00000 36.58750 42.24003 DYNA EXTERN> -185.66013 -1187.55536 0.00000 -146.14579 0.00000 DYNA PRESS> 0.00000 -211.28792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99267 OLD TEMPERATURE - 303.5193 NEW TEMPERATURE - 299.0873 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.8948897 VELOCITY : 7.40181196E-14 -5.26849112E-14 1.61609034E-02 ANGULAR MOMENTUM : 553.29060 -83.634719 -1.09118807E-09 KINETIC ENERGY : 0.45929750 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.91207 245.46383 -1242.37590 297.28765 DYNA PROP> 20.32785 -994.68206 252.14984 2.23002 316.50850 DYNA INTERN> 76.44584 121.71202 0.00000 36.58750 42.24003 DYNA EXTERN> -185.66013 -1187.55536 0.00000 -146.14579 0.00000 DYNA PRESS> 0.00000 -211.00567 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 -996.82428 251.88490 -1248.70918 305.06438 DYNA PROP> 20.85230 -994.62370 258.81332 2.20058 225.69114 DYNA INTERN> 76.14607 101.88112 0.00000 41.35297 42.06270 DYNA EXTERN> -181.96242 -1182.88458 0.00000 -145.30504 0.00000 DYNA PRESS> 0.00000 -150.46076 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 -997.29658 245.88899 -1243.18557 297.80257 DYNA PROP> 19.94626 -994.50462 252.01204 2.79196 18.87866 DYNA INTERN> 65.53100 109.31190 0.00000 32.46612 50.92342 DYNA EXTERN> -180.34530 -1177.43300 0.00000 -143.63971 0.00000 DYNA PRESS> 0.00000 -12.58577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.29658 245.88899 -1243.18557 297.80257 DYNA PROP> 19.94626 -997.24571 252.01204 0.05086 18.87866 DYNA INTERN> 65.53100 109.31190 0.00000 32.46612 50.92342 DYNA EXTERN> -180.34530 -1177.43300 0.00000 -143.63971 0.00000 DYNA PRESS> 0.00000 -12.58577 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 -996.56586 238.57821 -1235.14406 288.94829 DYNA PROP> 21.47159 -994.65439 245.59658 1.91146 228.22115 DYNA INTERN> 79.73292 108.98598 0.00000 46.12029 35.68702 DYNA EXTERN> -168.70877 -1192.52314 0.00000 -144.43836 0.00000 DYNA PRESS> 0.00000 -152.14743 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 -996.62630 237.06363 -1233.68993 287.11395 DYNA PROP> 21.19718 -994.63175 243.94796 1.99455 165.28368 DYNA INTERN> 83.11725 103.59724 0.00000 44.45475 38.13287 DYNA EXTERN> -171.14655 -1186.99125 0.00000 -144.85423 0.00000 DYNA PRESS> 0.00000 -110.18912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.62630 237.06363 -1233.68993 287.11395 DYNA PROP> 21.19718 -994.01903 243.94796 2.60727 165.28368 DYNA INTERN> 83.11725 103.59724 0.00000 44.45475 38.13287 DYNA EXTERN> -171.14655 -1186.99125 0.00000 -144.85423 0.00000 DYNA PRESS> 0.00000 -110.18912 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 -997.36002 254.03156 -1251.39158 307.66425 DYNA PROP> 19.64854 -994.69703 260.29886 2.66299 280.93709 DYNA INTERN> 70.22964 122.90725 0.00000 36.82605 32.99205 DYNA EXTERN> -173.23575 -1193.95402 0.00000 -147.15681 0.00000 DYNA PRESS> 0.00000 -187.29139 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 -996.74372 238.65731 -1235.40103 289.04410 DYNA PROP> 21.08151 -994.78627 245.53820 1.95745 593.49286 DYNA INTERN> 82.67230 116.42609 0.00000 42.56323 31.72737 DYNA EXTERN> -176.08502 -1180.33515 0.00000 -152.36985 0.00000 DYNA PRESS> 0.00000 -395.66191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.74372 238.65731 -1235.40103 289.04410 DYNA PROP> 21.08151 -993.28023 245.53820 3.46349 593.49286 DYNA INTERN> 82.67230 116.42609 0.00000 42.56323 31.72737 DYNA EXTERN> -176.08502 -1180.33515 0.00000 -152.36985 0.00000 DYNA PRESS> 0.00000 -395.66191 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 -997.21148 244.58999 -1241.80147 296.22932 DYNA PROP> 19.75626 -994.68220 250.90455 2.52928 -162.02939 DYNA INTERN> 65.85818 123.11080 0.00000 40.93309 40.12298 DYNA EXTERN> -178.85121 -1180.87868 0.00000 -152.09663 0.00000 DYNA PRESS> 0.00000 108.01959 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 -996.69414 242.45828 -1239.15243 293.64755 DYNA PROP> 20.48501 -994.74950 249.05041 1.94464 43.67904 DYNA INTERN> 79.86762 113.30457 0.00000 37.98602 37.13934 DYNA EXTERN> -181.02698 -1170.20249 0.00000 -156.22051 0.00000 DYNA PRESS> 0.00000 -29.11936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.86821 244.97459 -1240.84280 296.69511 AVER PROP> 20.74724 -993.62281 251.71150 2.24540 251.53491 AVER INTERN> 78.01600 112.41756 0.00000 40.02853 37.70001 AVER EXTERN> -177.84563 -1182.74164 0.00000 -148.41763 0.00000 AVER PRESS> 0.00000 -167.68994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1468.00000 2.06076 8.95063 8.88721 10.84035 FLUC PROP> 0.62502 2.04928 8.76301 0.38858 248.77135 FLUC INTERN> 5.90336 7.11008 0.00000 4.94591 4.47583 FLUC EXTERN> 6.77361 6.55025 0.00000 3.51576 0.00000 FLUC PRESS> 0.00000 165.84757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.02369098E-03 -5.02369098E-03 E AT STEP 0 : -991.10845 -991.10845 CORR. COEFFICIENT : -0.70767023 -0.70767023 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.69414 242.45828 -1239.15243 293.64755 DYNA PROP> 20.48501 -996.54624 249.05041 0.14790 43.67904 DYNA INTERN> 79.86762 113.30457 0.00000 37.98602 37.13934 DYNA EXTERN> -181.02698 -1170.20249 0.00000 -156.22051 0.00000 DYNA PRESS> 0.00000 -29.11936 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 -996.88913 256.09667 -1252.98579 310.16535 DYNA PROP> 20.01073 -994.66632 262.41303 2.22281 513.32132 DYNA INTERN> 74.27599 101.15887 0.00000 45.52748 40.26187 DYNA EXTERN> -174.10121 -1182.79394 0.00000 -157.31486 0.00000 DYNA PRESS> 0.00000 -342.21422 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 -996.10176 227.89447 -1223.99624 276.00894 DYNA PROP> 21.30621 -994.70820 235.02839 1.39357 183.85529 DYNA INTERN> 78.81300 134.98464 0.00000 42.19652 34.65133 DYNA EXTERN> -176.79347 -1182.12886 0.00000 -155.71940 0.00000 DYNA PRESS> 0.00000 -122.57019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.10176 227.89447 -1223.99624 276.00894 DYNA PROP> 21.30621 -996.61521 235.02839 -0.51345 183.85529 DYNA INTERN> 78.81300 134.98464 0.00000 42.19652 34.65133 DYNA EXTERN> -176.79347 -1182.12886 0.00000 -155.71940 0.00000 DYNA PRESS> 0.00000 -122.57019 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 -996.16849 236.89597 -1233.06446 286.91089 DYNA PROP> 21.40682 -994.54655 243.67000 1.62194 -153.74596 DYNA INTERN> 83.92581 116.55683 0.00000 41.28755 33.73584 DYNA EXTERN> -161.65405 -1195.41201 0.00000 -151.50444 0.00000 DYNA PRESS> 0.00000 102.49731 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 -996.60257 248.15418 -1244.75675 300.54600 DYNA PROP> 20.95131 -994.59767 254.82383 2.00490 440.06653 DYNA INTERN> 84.71986 101.20055 0.00000 41.74201 33.85809 DYNA EXTERN> -173.46244 -1180.51403 0.00000 -152.30079 0.00000 DYNA PRESS> 0.00000 -293.37769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.60257 248.15418 -1244.75675 300.54600 DYNA PROP> 20.95131 -993.41895 254.82383 3.18362 440.06653 DYNA INTERN> 84.71986 101.20055 0.00000 41.74201 33.85809 DYNA EXTERN> -173.46244 -1180.51403 0.00000 -152.30079 0.00000 DYNA PRESS> 0.00000 -293.37769 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 -996.82194 246.27499 -1243.09693 298.27006 DYNA PROP> 20.00412 -994.59171 252.59471 2.23023 -32.95772 DYNA INTERN> 68.87896 123.01655 0.00000 41.68543 34.34674 DYNA EXTERN> -184.38145 -1173.27651 0.00000 -153.36665 0.00000 DYNA PRESS> 0.00000 21.97182 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 -996.53608 244.37743 -1240.91352 295.97189 DYNA PROP> 21.23335 -994.67374 251.24311 1.86234 70.85373 DYNA INTERN> 76.92595 113.26945 0.00000 47.13300 41.13682 DYNA EXTERN> -174.14990 -1193.00850 0.00000 -152.22035 0.00000 DYNA PRESS> 0.00000 -47.23582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734600 1469.20000 -996.53608 244.37743 -1240.91352 295.97189 DYNA PROP> 21.23335 -995.89655 251.24311 0.63953 70.85373 DYNA INTERN> 76.92595 113.26945 0.00000 47.13300 41.13682 DYNA EXTERN> -174.14990 -1193.00850 0.00000 -152.22035 0.00000 DYNA PRESS> 0.00000 -47.23582 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 -996.61132 247.48457 -1244.09589 299.73501 DYNA PROP> 20.22817 -994.70344 254.32655 1.90789 566.02258 DYNA INTERN> 67.49394 102.12126 0.00000 40.36658 45.67594 DYNA EXTERN> -172.41224 -1175.76552 0.00000 -151.57586 0.00000 DYNA PRESS> 0.00000 -377.34839 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 -996.74931 235.49464 -1232.24395 285.21370 DYNA PROP> 21.10190 -994.63868 242.15293 2.11064 495.70709 DYNA INTERN> 80.72937 117.40329 0.00000 36.13502 38.31788 DYNA EXTERN> -180.18559 -1175.67489 0.00000 -148.96903 0.00000 DYNA PRESS> 0.00000 -330.47139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.74931 235.49464 -1232.24395 285.21370 DYNA PROP> 21.10190 -992.66451 242.15293 4.08480 495.70709 DYNA INTERN> 80.72937 117.40329 0.00000 36.13502 38.31788 DYNA EXTERN> -180.18559 -1175.67489 0.00000 -148.96903 0.00000 DYNA PRESS> 0.00000 -330.47139 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 -996.40227 244.64074 -1241.04301 296.29078 DYNA PROP> 21.86846 -994.73565 251.81637 1.66663 463.91795 DYNA INTERN> 79.79847 109.50927 0.00000 36.25596 44.20633 DYNA EXTERN> -182.37791 -1181.64029 0.00000 -146.79483 0.00000 DYNA PRESS> 0.00000 -309.27863 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 -997.15043 247.59232 -1244.74275 299.86552 DYNA PROP> 20.29119 -994.67600 253.79293 2.47443 -458.78255 DYNA INTERN> 77.05055 98.62823 0.00000 45.59929 38.82497 DYNA EXTERN> -174.08324 -1185.12686 0.00000 -145.63569 0.00000 DYNA PRESS> 0.00000 305.85504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.79278 243.82898 -1240.62176 295.30764 AVER PROP> 20.30662 -994.62975 250.31607 2.16303 245.04909 AVER INTERN> 75.89570 111.87333 0.00000 41.60348 36.84578 AVER EXTERN> -176.13498 -1178.27582 0.00000 -152.42926 0.00000 AVER PRESS> 0.00000 -163.36606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1470.00000 0.34754 8.56211 8.77341 10.36979 FLUC PROP> 0.60972 0.06301 8.36031 0.37008 295.53860 FLUC INTERN> 6.11574 6.97841 0.00000 4.84548 4.21319 FLUC EXTERN> 6.83826 7.14353 0.00000 3.30734 0.00000 FLUC PRESS> 0.00000 197.02574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.03043330E-05 -7.03043330E-05 E AT STEP 0 : -994.59457 -994.59457 CORR. COEFFICIENT : -0.32211870 -0.32211870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.15043 247.59232 -1244.74275 299.86552 DYNA PROP> 20.29119 -995.97841 253.79293 1.17201 -458.78255 DYNA INTERN> 77.05055 98.62823 0.00000 45.59929 38.82497 DYNA EXTERN> -174.08324 -1185.12686 0.00000 -145.63569 0.00000 DYNA PRESS> 0.00000 305.85504 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 -996.37663 246.62112 -1242.99775 298.68927 DYNA PROP> 20.90802 -994.79641 253.68568 1.58022 572.24941 DYNA INTERN> 75.10669 112.88108 0.00000 42.41935 33.96315 DYNA EXTERN> -180.82990 -1174.59486 0.00000 -151.94325 0.00000 DYNA PRESS> 0.00000 -381.49961 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 -996.46850 234.84778 -1231.31628 284.43027 DYNA PROP> 20.53447 -994.61837 241.73266 1.85013 344.19985 DYNA INTERN> 67.04011 115.87275 0.00000 41.55984 37.49758 DYNA EXTERN> -172.60556 -1168.15010 0.00000 -152.53091 0.00000 DYNA PRESS> 0.00000 -229.46657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46850 234.84778 -1231.31628 284.43027 DYNA PROP> 20.53447 -994.22226 241.73266 2.24624 344.19985 DYNA INTERN> 67.04011 115.87275 0.00000 41.55984 37.49758 DYNA EXTERN> -172.60556 -1168.15010 0.00000 -152.53091 0.00000 DYNA PRESS> 0.00000 -229.46657 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 -996.79547 239.63433 -1236.42981 290.22739 DYNA PROP> 20.39091 -994.54891 246.14703 2.24656 569.22757 DYNA INTERN> 78.62211 109.03240 0.00000 39.47504 38.50761 DYNA EXTERN> -177.48162 -1169.81140 0.00000 -154.77394 0.00000 DYNA PRESS> 0.00000 -379.48505 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 -996.72279 237.56226 -1234.28505 287.71785 DYNA PROP> 20.51781 -994.70150 244.08511 2.02128 -121.47520 DYNA INTERN> 78.47800 114.87451 0.00000 47.15093 31.54837 DYNA EXTERN> -165.40770 -1187.06704 0.00000 -153.86212 0.00000 DYNA PRESS> 0.00000 80.98347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72279 237.56226 -1234.28505 287.71785 DYNA PROP> 20.51781 -994.83413 244.08511 1.88866 -121.47520 DYNA INTERN> 78.47800 114.87451 0.00000 47.15093 31.54837 DYNA EXTERN> -165.40770 -1187.06704 0.00000 -153.86212 0.00000 DYNA PRESS> 0.00000 80.98347 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 -996.64695 250.45456 -1247.10151 303.33205 DYNA PROP> 21.04289 -994.76047 257.04224 1.88649 -46.77855 DYNA INTERN> 83.83137 104.25722 0.00000 34.01084 39.98116 DYNA EXTERN> -181.94605 -1174.51196 0.00000 -152.72411 0.00000 DYNA PRESS> 0.00000 31.18570 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 -996.97246 238.90977 -1235.88223 289.34986 DYNA PROP> 20.30069 -994.70167 245.31376 2.27079 167.06256 DYNA INTERN> 74.42784 107.68680 0.00000 44.16732 45.48638 DYNA EXTERN> -183.54296 -1172.98844 0.00000 -151.11916 0.00000 DYNA PRESS> 0.00000 -111.37504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97246 238.90977 -1235.88223 289.34986 DYNA PROP> 20.30069 -994.47505 245.31376 2.49741 167.06256 DYNA INTERN> 74.42784 107.68680 0.00000 44.16732 45.48638 DYNA EXTERN> -183.54296 -1172.98844 0.00000 -151.11916 0.00000 DYNA PRESS> 0.00000 -111.37504 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 -996.57461 235.38884 -1231.96345 285.08557 DYNA PROP> 21.44284 -994.75395 242.21136 1.82066 45.95024 DYNA INTERN> 85.64115 108.49157 0.00000 34.07766 35.00181 DYNA EXTERN> -165.89458 -1179.73466 0.00000 -149.54639 0.00000 DYNA PRESS> 0.00000 -30.63349 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 -996.61163 245.97394 -1242.58557 297.90546 DYNA PROP> 20.47968 -994.67689 252.55732 1.93474 234.08400 DYNA INTERN> 81.11963 117.10370 0.00000 31.96378 35.92460 DYNA EXTERN> -182.43494 -1175.33618 0.00000 -150.92616 0.00000 DYNA PRESS> 0.00000 -156.05600 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> 735800 1471.60000 -996.61163 245.97394 -1242.58557 297.90546 DYNA PROP> 20.47968 -993.07163 252.55732 3.54000 234.08400 DYNA INTERN> 81.11963 117.10370 0.00000 31.96378 35.92460 DYNA EXTERN> -182.43494 -1175.33618 0.00000 -150.92616 0.00000 DYNA PRESS> 0.00000 -156.05600 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 -996.34098 231.93492 -1228.27590 280.90243 DYNA PROP> 21.16437 -994.66887 238.75764 1.67211 478.14344 DYNA INTERN> 89.10253 105.65177 0.00000 44.07913 34.89250 DYNA EXTERN> -168.61657 -1182.83223 0.00000 -150.55302 0.00000 DYNA PRESS> 0.00000 -318.76230 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 -996.61889 235.48757 -1232.10646 285.20514 DYNA PROP> 19.64180 -994.68286 241.94805 1.93603 26.44111 DYNA INTERN> 66.44007 121.88098 0.00000 38.50335 45.64725 DYNA EXTERN> -172.73849 -1181.56933 0.00000 -150.27029 0.00000 DYNA PRESS> 0.00000 -17.62741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1472.00000 -996.82998 243.16277 -1239.99275 294.50078 AVER PROP> 20.24936 -994.67637 249.62141 2.15361 255.53739 AVER INTERN> 74.79532 109.22145 0.00000 41.49915 37.43898 AVER EXTERN> -175.20319 -1176.04163 0.00000 -151.70283 0.00000 AVER PRESS> 0.00000 -170.35826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1472.00000 0.31589 8.41574 8.60636 10.19252 FLUC PROP> 0.52915 0.06676 8.22938 0.33606 300.32665 FLUC INTERN> 5.71869 6.97872 0.00000 4.19849 4.49943 FLUC EXTERN> 7.63310 7.78588 0.00000 2.28074 0.00000 FLUC PRESS> 0.00000 200.21777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95505557E-05 -1.95505557E-05 E AT STEP 0 : -994.66658 -994.66658 CORR. COEFFICIENT : -8.45350308E-02 -8.45350308E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61889 235.48757 -1232.10646 285.20514 DYNA PROP> 19.64180 -992.38388 241.94805 4.23501 26.44111 DYNA INTERN> 66.44007 121.88098 0.00000 38.50335 45.64725 DYNA EXTERN> -172.73849 -1181.56933 0.00000 -150.27029 0.00000 DYNA PRESS> 0.00000 -17.62741 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 -996.61648 234.64640 -1231.26288 284.18638 DYNA PROP> 20.73358 -994.73157 241.28061 1.88491 182.29778 DYNA INTERN> 82.20631 107.91608 0.00000 49.26019 36.58350 DYNA EXTERN> -171.94358 -1185.71314 0.00000 -149.57224 0.00000 DYNA PRESS> 0.00000 -121.53185 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 -997.04699 249.56020 -1246.60719 302.24886 DYNA PROP> 19.80034 -994.67976 255.78209 2.36723 354.86478 DYNA INTERN> 66.77901 108.95639 0.00000 45.28927 29.48710 DYNA EXTERN> -155.89588 -1192.17346 0.00000 -149.04960 0.00000 DYNA PRESS> 0.00000 -236.57652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.04699 249.56020 -1246.60719 302.24886 DYNA PROP> 19.80034 -995.49464 255.78209 1.55235 354.86478 DYNA INTERN> 66.77901 108.95639 0.00000 45.28927 29.48710 DYNA EXTERN> -155.89588 -1192.17346 0.00000 -149.04960 0.00000 DYNA PRESS> 0.00000 -236.57652 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 -997.05532 248.02275 -1245.07808 300.38683 DYNA PROP> 20.51950 -994.76686 254.41811 2.28846 -104.68958 DYNA INTERN> 71.97354 108.59066 0.00000 35.72376 33.10516 DYNA EXTERN> -164.23475 -1180.13465 0.00000 -150.10179 0.00000 DYNA PRESS> 0.00000 69.79305 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 -996.97718 234.58963 -1231.56682 284.11763 DYNA PROP> 20.10035 -994.70133 240.93597 2.27586 28.53690 DYNA INTERN> 68.88789 122.89583 0.00000 37.24451 46.45161 DYNA EXTERN> -165.02858 -1189.68398 0.00000 -152.33409 0.00000 DYNA PRESS> 0.00000 -19.02460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97718 234.58963 -1231.56682 284.11763 DYNA PROP> 20.10035 -996.63588 240.93597 0.34130 28.53690 DYNA INTERN> 68.88789 122.89583 0.00000 37.24451 46.45161 DYNA EXTERN> -165.02858 -1189.68398 0.00000 -152.33409 0.00000 DYNA PRESS> 0.00000 -19.02460 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 -996.77350 237.63571 -1234.40921 287.80681 DYNA PROP> 20.89367 -994.78213 244.32873 1.99137 425.98712 DYNA INTERN> 80.33646 105.87231 0.00000 39.70238 31.03470 DYNA EXTERN> -165.67885 -1166.74048 0.00000 -158.93572 0.00000 DYNA PRESS> 0.00000 -283.99142 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 -996.80510 253.84146 -1250.64656 307.43402 DYNA PROP> 20.63130 -994.75488 260.30914 2.05022 -9.23264 DYNA INTERN> 66.70746 116.31576 0.00000 39.48613 32.14966 DYNA EXTERN> -167.19811 -1178.75997 0.00000 -159.34750 0.00000 DYNA PRESS> 0.00000 6.15510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736600 1473.20000 -996.80510 253.84146 -1250.64656 307.43402 DYNA PROP> 20.63130 -993.84300 260.30914 2.96210 -9.23264 DYNA INTERN> 66.70746 116.31576 0.00000 39.48613 32.14966 DYNA EXTERN> -167.19811 -1178.75997 0.00000 -159.34750 0.00000 DYNA PRESS> 0.00000 6.15510 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 -996.56767 240.28376 -1236.85142 291.01393 DYNA PROP> 20.55958 -994.74710 246.89207 1.82057 516.53469 DYNA INTERN> 79.21154 95.79868 0.00000 41.49928 39.52326 DYNA EXTERN> -170.87636 -1161.66490 0.00000 -160.34292 0.00000 DYNA PRESS> 0.00000 -344.35646 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 -996.98430 253.45841 -1250.44271 306.97009 DYNA PROP> 20.13058 -994.72511 259.71380 2.25920 -250.86902 DYNA INTERN> 66.07512 111.33989 0.00000 33.89461 29.57780 DYNA EXTERN> -149.93081 -1185.48819 0.00000 -155.91113 0.00000 DYNA PRESS> 0.00000 167.24602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04147 OLD TEMPERATURE - 306.9701 NEW TEMPERATURE - 332.9595 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.5438272 VELOCITY : 3.27412312E-14 -2.51637869E-14 -1.06562699E-02 ANGULAR MOMENTUM : -160.90645 -168.39623 2.07040437E-10 KINETIC ENERGY : 0.19969778 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -975.81833 274.62438 -1250.44271 332.60475 DYNA PROP> 20.13058 -973.73120 280.88353 2.08713 -248.75305 DYNA INTERN> 66.07512 111.33989 0.00000 33.89461 29.57780 DYNA EXTERN> -149.93081 -1185.48819 0.00000 -155.91113 0.00000 DYNA PRESS> 0.00000 165.83536 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 -975.09846 253.57701 -1228.67547 307.11374 DYNA PROP> 21.82240 -973.17922 260.66973 1.91924 568.38659 DYNA INTERN> 92.11061 105.34088 0.00000 44.99873 33.42406 DYNA EXTERN> -163.83833 -1183.75986 0.00000 -156.95155 0.00000 DYNA PRESS> 0.00000 -378.92440 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 -975.90405 266.56199 -1242.46603 322.84018 DYNA PROP> 20.26352 -973.13265 272.74895 2.77140 733.05055 DYNA INTERN> 85.88285 96.92089 0.00000 41.03410 33.62920 DYNA EXTERN> -180.35026 -1163.21193 0.00000 -156.37088 0.00000 DYNA PRESS> 0.00000 -488.70037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.57006 243.79299 -1236.36305 295.26405 AVER PROP> 20.36202 -990.41614 250.25485 2.15392 252.03627 AVER INTERN> 75.56458 109.67502 0.00000 41.50463 36.38024 AVER EXTERN> -166.73933 -1178.15624 0.00000 -154.59195 0.00000 AVER PRESS> 0.00000 -168.02418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1474.00000 8.59408 9.32032 9.23696 11.28808 FLUC PROP> 0.55788 8.63170 9.24176 0.31852 279.26326 FLUC INTERN> 6.03670 7.23627 0.00000 5.41020 4.63064 FLUC EXTERN> 7.93766 8.47750 0.00000 4.20765 0.00000 FLUC PRESS> 0.00000 186.17551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06779055E-02 2.06779055E-02 E AT STEP 0 : -1000.7654 -1000.7654 CORR. COEFFICIENT : 0.69154351 0.69154351 VELOCITIES HAVE BEEN SCALED - 0.97923 OLD TEMPERATURE - 322.8402 NEW TEMPERATURE - 309.5663 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.5692178 VELOCITY : -6.07415250E-15 7.66178826E-15 -6.02679442E-03 ANGULAR MOMENTUM : -23.179290 -92.810873 -4.79232171E-10 KINETIC ENERGY : 6.38756840E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.94703 255.51900 -1242.46603 309.46573 DYNA PROP> 20.26352 -984.88671 261.70278 2.06032 731.58781 DYNA INTERN> 85.88285 96.92089 0.00000 41.03410 33.62920 DYNA EXTERN> -180.35026 -1163.21193 0.00000 -156.37088 0.00000 DYNA PRESS> 0.00000 -487.72520 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 -986.35202 237.35442 -1223.70644 287.46613 DYNA PROP> 21.31451 -984.31250 244.32684 2.03952 113.56046 DYNA INTERN> 82.45304 110.99519 0.00000 38.31512 34.56724 DYNA EXTERN> -165.95907 -1170.91011 0.00000 -153.16786 0.00000 DYNA PRESS> 0.00000 -75.70697 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 -986.87238 240.02483 -1226.89721 290.70033 DYNA PROP> 19.83474 -984.29792 246.48511 2.57446 -40.14794 DYNA INTERN> 75.08757 113.49507 0.00000 41.89595 42.59521 DYNA EXTERN> -177.18200 -1170.95500 0.00000 -151.83402 0.00000 DYNA PRESS> 0.00000 26.76529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737200 1474.40000 -986.87238 240.02483 -1226.89721 290.70033 DYNA PROP> 19.83474 -983.76261 246.48511 3.10977 -40.14794 DYNA INTERN> 75.08757 113.49507 0.00000 41.89595 42.59521 DYNA EXTERN> -177.18200 -1170.95500 0.00000 -151.83402 0.00000 DYNA PRESS> 0.00000 26.76529 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 -986.18082 249.03251 -1235.21333 301.60977 DYNA PROP> 21.26456 -984.43842 256.10193 1.74240 225.45878 DYNA INTERN> 82.82860 114.86563 0.00000 36.89998 41.61290 DYNA EXTERN> -169.40270 -1186.22371 0.00000 -155.79403 0.00000 DYNA PRESS> 0.00000 -150.30585 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 -986.69820 243.34993 -1230.04812 294.72745 DYNA PROP> 20.89630 -984.38271 249.96394 2.31548 247.04288 DYNA INTERN> 75.66281 119.92841 0.00000 37.93113 26.58287 DYNA EXTERN> -156.72028 -1176.81112 0.00000 -156.62195 0.00000 DYNA PRESS> 0.00000 -164.69525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737400 1474.80000 -986.69820 243.34993 -1230.04812 294.72745 DYNA PROP> 20.89630 -981.48618 249.96394 5.21202 247.04288 DYNA INTERN> 75.66281 119.92841 0.00000 37.93113 26.58287 DYNA EXTERN> -156.72028 -1176.81112 0.00000 -156.62195 0.00000 DYNA PRESS> 0.00000 -164.69525 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 -986.27077 242.93542 -1229.20619 294.22542 DYNA PROP> 21.72663 -984.45728 250.07701 1.81350 357.84347 DYNA INTERN> 91.65097 95.99810 0.00000 32.75341 44.62343 DYNA EXTERN> -163.11186 -1175.10797 0.00000 -156.01227 0.00000 DYNA PRESS> 0.00000 -238.56232 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 -986.99078 259.28817 -1246.27895 314.03067 DYNA PROP> 20.74209 -984.39429 265.70782 2.59649 480.67014 DYNA INTERN> 80.48341 102.89224 0.00000 37.17163 37.93775 DYNA EXTERN> -167.45393 -1181.45746 0.00000 -155.85259 0.00000 DYNA PRESS> 0.00000 -320.44676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99184 OLD TEMPERATURE - 314.0307 NEW TEMPERATURE - 308.9291 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7405909 VELOCITY : -4.49639685E-16 -1.45611982E-14 -1.10631593E-02 ANGULAR MOMENTUM : -110.65759 -165.48346 -2.38919212E-10 KINETIC ENERGY : 0.21523909 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.49067 254.78828 -1246.27895 308.58073 DYNA PROP> 20.74209 -989.35021 261.20695 2.14046 480.20723 DYNA INTERN> 80.48341 102.89224 0.00000 37.17163 37.93775 DYNA EXTERN> -167.45393 -1181.45746 0.00000 -155.85259 0.00000 DYNA PRESS> 0.00000 -320.13815 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 -991.35021 252.72329 -1244.07349 306.07976 DYNA PROP> 20.32307 -988.95076 259.17901 2.39945 -78.34044 DYNA INTERN> 75.19173 105.27843 0.00000 42.38531 34.62866 DYNA EXTERN> -165.78776 -1183.14703 0.00000 -152.62283 0.00000 DYNA PRESS> 0.00000 52.22696 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 -991.14903 249.73175 -1240.88078 302.45664 DYNA PROP> 20.53069 -988.91966 256.32309 2.22937 147.75000 DYNA INTERN> 79.15365 105.42958 0.00000 48.34878 32.19141 DYNA EXTERN> -176.82426 -1176.71583 0.00000 -152.46412 0.00000 DYNA PRESS> 0.00000 -98.50000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.14903 249.73175 -1240.88078 302.45664 DYNA PROP> 20.53069 -987.33373 256.32309 3.81530 147.75000 DYNA INTERN> 79.15365 105.42958 0.00000 48.34878 32.19141 DYNA EXTERN> -176.82426 -1176.71583 0.00000 -152.46412 0.00000 DYNA PRESS> 0.00000 -98.50000 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 -991.01097 254.62846 -1245.63943 308.38717 DYNA PROP> 21.03318 -988.78011 261.33944 2.23086 418.91210 DYNA INTERN> 78.52365 100.32509 0.00000 45.17725 29.27036 DYNA EXTERN> -168.74416 -1180.33270 0.00000 -149.85892 0.00000 DYNA PRESS> 0.00000 -279.27473 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 -991.08651 258.70843 -1249.79493 313.32852 DYNA PROP> 20.66046 -988.79207 265.48429 2.29443 436.63484 DYNA INTERN> 71.64462 114.69306 0.00000 33.81953 32.42732 DYNA EXTERN> -173.43772 -1177.01139 0.00000 -151.93034 0.00000 DYNA PRESS> 0.00000 -291.08989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.40435 247.31677 -1235.72112 299.53179 AVER PROP> 20.74605 -986.17762 253.99899 2.22673 254.20157 AVER INTERN> 78.29370 110.34259 0.00000 39.45843 37.08934 AVER EXTERN> -170.95297 -1176.01412 0.00000 -153.93809 0.00000 AVER PRESS> 0.00000 -169.46772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1476.00000 2.22091 8.81844 9.15088 10.68024 FLUC PROP> 0.56587 2.21323 8.64682 0.33105 233.11958 FLUC INTERN> 5.93084 7.34621 0.00000 4.13010 4.35069 FLUC EXTERN> 6.43634 5.92413 0.00000 2.63871 0.00000 FLUC PRESS> 0.00000 155.41306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.49312196E-03 -6.49312196E-03 E AT STEP 0 : -982.92781 -982.92781 CORR. COEFFICIENT : -0.84690641 -0.84690641 VELOCITIES HAVE BEEN SCALED - 0.99280 OLD TEMPERATURE - 313.3285 NEW TEMPERATURE - 308.8327 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7631395 VELOCITY : 1.14994375E-14 -1.42968027E-14 -3.51653923E-03 ANGULAR MOMENTUM : 112.15042 196.44939 -4.76409063E-11 KINETIC ENERGY : 2.17467190E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91611 254.87883 -1249.79493 308.69040 DYNA PROP> 20.66046 -992.65889 261.65407 2.25722 436.26064 DYNA INTERN> 71.64462 114.69306 0.00000 33.81953 32.42732 DYNA EXTERN> -173.43772 -1177.01139 0.00000 -151.93034 0.00000 DYNA PRESS> 0.00000 -290.84043 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 -995.17420 244.44129 -1239.61549 296.04923 DYNA PROP> 21.04736 -992.56466 250.96433 2.60954 147.56425 DYNA INTERN> 79.73355 105.41839 0.00000 39.67703 33.62839 DYNA EXTERN> -171.66803 -1174.69597 0.00000 -151.70886 0.00000 DYNA PRESS> 0.00000 -98.37617 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 -995.61433 262.01477 -1257.62909 317.33292 DYNA PROP> 19.60290 -992.59095 267.96910 3.02337 -280.67398 DYNA INTERN> 64.10003 100.38848 0.00000 41.32922 39.54976 DYNA EXTERN> -175.24663 -1179.62760 0.00000 -148.12236 0.00000 DYNA PRESS> 0.00000 187.11599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.61433 262.01477 -1257.62909 317.33292 DYNA PROP> 19.60290 -994.07396 267.96910 1.54036 -280.67398 DYNA INTERN> 64.10003 100.38848 0.00000 41.32922 39.54976 DYNA EXTERN> -175.24663 -1179.62760 0.00000 -148.12236 0.00000 DYNA PRESS> 0.00000 187.11599 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 -994.66710 253.66608 -1248.33318 307.22160 DYNA PROP> 21.56863 -992.73571 260.76277 1.93139 115.66142 DYNA INTERN> 84.33401 100.18421 0.00000 48.72314 34.45593 DYNA EXTERN> -180.89661 -1186.50046 0.00000 -148.63339 0.00000 DYNA PRESS> 0.00000 -77.10761 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 -995.06969 240.07651 -1235.14621 290.76293 DYNA PROP> 20.98963 -992.67875 246.93819 2.39094 526.26350 DYNA INTERN> 77.11240 107.93590 0.00000 41.74139 39.39129 DYNA EXTERN> -175.94230 -1174.55884 0.00000 -150.82605 0.00000 DYNA PRESS> 0.00000 -350.84234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.06969 240.07651 -1235.14621 290.76293 DYNA PROP> 20.98963 -991.59104 246.93819 3.47865 526.26350 DYNA INTERN> 77.11240 107.93590 0.00000 41.74139 39.39129 DYNA EXTERN> -175.94230 -1174.55884 0.00000 -150.82605 0.00000 DYNA PRESS> 0.00000 -350.84234 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 -994.48954 235.64440 -1230.13393 285.39508 DYNA PROP> 21.87561 -992.73701 243.17314 1.75253 546.55480 DYNA INTERN> 84.65849 112.86677 0.00000 43.58904 33.91263 DYNA EXTERN> -173.81001 -1179.69015 0.00000 -151.66070 0.00000 DYNA PRESS> 0.00000 -364.36987 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 -995.23692 250.55991 -1245.79683 303.45965 DYNA PROP> 20.50283 -992.63572 257.25888 2.60120 148.28665 DYNA INTERN> 73.62021 109.24751 0.00000 25.14616 35.35229 DYNA EXTERN> -166.62670 -1174.14659 0.00000 -148.38970 0.00000 DYNA PRESS> 0.00000 -98.85777 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> 738600 1477.20000 -995.23692 250.55991 -1245.79683 303.45965 DYNA PROP> 20.50283 -992.87833 257.25888 2.35859 148.28665 DYNA INTERN> 73.62021 109.24751 0.00000 25.14616 35.35229 DYNA EXTERN> -166.62670 -1174.14659 0.00000 -148.38970 0.00000 DYNA PRESS> 0.00000 -98.85777 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 -994.68413 255.29672 -1249.98085 309.19652 DYNA PROP> 21.75059 -992.73550 262.62231 1.94863 436.40965 DYNA INTERN> 80.22017 109.11810 0.00000 41.22327 35.68207 DYNA EXTERN> -188.70752 -1174.34746 0.00000 -153.16949 0.00000 DYNA PRESS> 0.00000 -290.93976 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 -994.71263 233.51970 -1228.23233 282.82180 DYNA PROP> 21.61979 -992.70977 240.81665 2.00286 140.10867 DYNA INTERN> 75.21960 118.34014 0.00000 41.87370 43.78172 DYNA EXTERN> -179.08971 -1178.23881 0.00000 -150.11897 0.00000 DYNA PRESS> 0.00000 -93.40578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.71263 233.51970 -1228.23233 282.82180 DYNA PROP> 21.61979 -992.04472 240.81665 2.66791 140.10867 DYNA INTERN> 75.21960 118.34014 0.00000 41.87370 43.78172 DYNA EXTERN> -179.08971 -1178.23881 0.00000 -150.11897 0.00000 DYNA PRESS> 0.00000 -93.40578 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 -995.20182 249.65263 -1244.85445 302.36081 DYNA PROP> 20.47543 -992.61867 256.38111 2.58315 45.12391 DYNA INTERN> 71.36005 106.62312 0.00000 39.04672 38.97505 DYNA EXTERN> -177.20244 -1174.94475 0.00000 -148.71221 0.00000 DYNA PRESS> 0.00000 -30.08261 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 -995.53573 243.30951 -1238.84523 294.67849 DYNA PROP> 20.23818 -992.65180 249.83744 2.88393 622.74484 DYNA INTERN> 76.71656 113.26507 0.00000 30.50107 43.63978 DYNA EXTERN> -178.39718 -1173.48434 0.00000 -151.08620 0.00000 DYNA PRESS> 0.00000 -415.16323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.97193 244.67513 -1239.64706 296.33243 AVER PROP> 20.99208 -992.66998 251.58045 2.30195 251.87512 AVER INTERN> 77.46264 109.94784 0.00000 41.39405 36.73633 AVER EXTERN> -179.07819 -1175.94218 0.00000 -150.16754 0.00000 AVER PRESS> 0.00000 -167.91675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1478.00000 0.44845 8.42882 8.71103 10.20836 FLUC PROP> 0.77054 0.06435 8.14882 0.48946 281.67764 FLUC INTERN> 6.17212 7.54528 0.00000 4.93788 4.07506 FLUC EXTERN> 7.55587 6.45980 0.00000 1.49229 0.00000 FLUC PRESS> 0.00000 187.78509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.13289096E-05 -4.13289096E-05 E AT STEP 0 : -992.64930 -992.64930 CORR. COEFFICIENT : -0.18540055 -0.18540055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.53573 243.30951 -1238.84523 294.67849 DYNA PROP> 20.23818 -993.59841 249.83744 1.93732 622.74484 DYNA INTERN> 76.71656 113.26507 0.00000 30.50107 43.63978 DYNA EXTERN> -178.39718 -1173.48434 0.00000 -151.08620 0.00000 DYNA PRESS> 0.00000 -415.16323 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 -994.66910 250.65511 -1245.32421 303.57494 DYNA PROP> 21.74323 -992.86909 258.28300 1.80001 343.03865 DYNA INTERN> 73.95742 109.89417 0.00000 46.22074 31.28543 DYNA EXTERN> -167.22519 -1185.74866 0.00000 -153.70813 0.00000 DYNA PRESS> 0.00000 -228.69244 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 -995.47021 246.04658 -1241.51679 297.99343 DYNA PROP> 20.61291 -992.61076 252.90615 2.85946 109.07513 DYNA INTERN> 72.99932 107.34131 0.00000 47.66553 35.34486 DYNA EXTERN> -174.37864 -1176.36852 0.00000 -154.12065 0.00000 DYNA PRESS> 0.00000 -72.71676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.47021 246.04658 -1241.51679 297.99343 DYNA PROP> 20.61291 -992.18931 252.90615 3.28090 109.07513 DYNA INTERN> 72.99932 107.34131 0.00000 47.66553 35.34486 DYNA EXTERN> -174.37864 -1176.36852 0.00000 -154.12065 0.00000 DYNA PRESS> 0.00000 -72.71676 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 -994.99902 237.14043 -1232.13945 287.20696 DYNA PROP> 21.94854 -992.77641 244.46778 2.22262 293.57219 DYNA INTERN> 81.00761 103.36008 0.00000 50.42419 38.27607 DYNA EXTERN> -160.20660 -1189.40200 0.00000 -155.59881 0.00000 DYNA PRESS> 0.00000 -195.71479 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 -995.71725 233.15583 -1228.87308 282.38111 DYNA PROP> 20.74404 -992.66815 239.71666 3.04910 879.70044 DYNA INTERN> 80.93859 109.65189 0.00000 54.73841 37.96933 DYNA EXTERN> -188.01810 -1172.18507 0.00000 -151.96813 0.00000 DYNA PRESS> 0.00000 -586.46696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.71725 233.15583 -1228.87308 282.38111 DYNA PROP> 20.74404 -992.93689 239.71666 2.78036 879.70044 DYNA INTERN> 80.93859 109.65189 0.00000 54.73841 37.96933 DYNA EXTERN> -188.01810 -1172.18507 0.00000 -151.96813 0.00000 DYNA PRESS> 0.00000 -586.46696 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 -995.32524 254.99487 -1250.32011 308.83094 DYNA PROP> 20.82567 -992.70459 261.84268 2.62065 116.28845 DYNA INTERN> 75.85020 112.27938 0.00000 45.96915 35.99201 DYNA EXTERN> -187.03104 -1182.87780 0.00000 -150.50201 0.00000 DYNA PRESS> 0.00000 -77.52563 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 -995.15353 254.01570 -1249.16923 307.64504 DYNA PROP> 21.32076 -992.62329 260.99239 2.53024 292.17823 DYNA INTERN> 82.51131 97.35796 0.00000 40.00328 41.39624 DYNA EXTERN> -175.51713 -1189.38939 0.00000 -145.53150 0.00000 DYNA PRESS> 0.00000 -194.78549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.15353 254.01570 -1249.16923 307.64504 DYNA PROP> 21.32076 -993.35163 260.99239 1.80190 292.17823 DYNA INTERN> 82.51131 97.35796 0.00000 40.00328 41.39624 DYNA EXTERN> -175.51713 -1189.38939 0.00000 -145.53150 0.00000 DYNA PRESS> 0.00000 -194.78549 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 -994.48551 238.22181 -1232.70732 288.51665 DYNA PROP> 22.28996 -992.62614 245.87673 1.85936 79.58560 DYNA INTERN> 82.40467 112.77751 0.00000 36.12441 34.81181 DYNA EXTERN> -176.63078 -1176.60862 0.00000 -145.58632 0.00000 DYNA PRESS> 0.00000 -53.05707 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 -994.79531 242.26478 -1237.06009 293.41320 DYNA PROP> 21.47708 -992.82046 249.61681 1.97484 113.71638 DYNA INTERN> 77.71375 116.15475 0.00000 44.44614 35.65038 DYNA EXTERN> -185.19321 -1176.40997 0.00000 -149.42192 0.00000 DYNA PRESS> 0.00000 -75.81092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79531 242.26478 -1237.06009 293.41320 DYNA PROP> 21.47708 -992.87844 249.61681 1.91687 113.71638 DYNA INTERN> 77.71375 116.15475 0.00000 44.44614 35.65038 DYNA EXTERN> -185.19321 -1176.40997 0.00000 -149.42192 0.00000 DYNA PRESS> 0.00000 -75.81092 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 -995.52781 242.34389 -1237.87170 293.50901 DYNA PROP> 20.35205 -992.64259 248.91533 2.88522 786.61173 DYNA INTERN> 76.73864 109.69132 0.00000 41.95868 37.34606 DYNA EXTERN> -188.45099 -1162.56045 0.00000 -152.59496 0.00000 DYNA PRESS> 0.00000 -524.40782 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 -995.36988 246.28437 -1241.65425 298.28143 DYNA PROP> 20.70608 -992.73396 253.06497 2.63592 220.91097 DYNA INTERN> 71.75218 111.65740 0.00000 37.11379 42.89420 DYNA EXTERN> -180.11794 -1169.11175 0.00000 -155.84214 0.00000 DYNA PRESS> 0.00000 -147.27398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.09776 245.34584 -1240.44360 297.14475 AVER PROP> 21.21287 -992.72355 252.46682 2.37421 243.83368 AVER INTERN> 77.17478 110.27136 0.00000 43.00509 38.24469 AVER EXTERN> -179.71283 -1177.94417 0.00000 -151.48251 0.00000 AVER PRESS> 0.00000 -162.55579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1480.00000 0.40809 9.02231 9.27211 10.92716 FLUC PROP> 0.64610 0.07543 8.78208 0.43900 293.80244 FLUC INTERN> 5.99288 7.08487 0.00000 4.69298 4.67650 FLUC EXTERN> 7.38462 7.85640 0.00000 3.36201 0.00000 FLUC PRESS> 0.00000 195.86829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64131821E-05 2.64131821E-05 E AT STEP 0 : -992.73677 -992.73677 CORR. COEFFICIENT : 0.10108489 0.10108489 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.36988 246.28437 -1241.65425 298.28143 DYNA PROP> 20.70608 -991.29309 253.06497 4.07679 220.91097 DYNA INTERN> 71.75218 111.65740 0.00000 37.11379 42.89420 DYNA EXTERN> -180.11794 -1169.11175 0.00000 -155.84214 0.00000 DYNA PRESS> 0.00000 -147.27398 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 -995.46555 237.37257 -1232.83812 287.48811 DYNA PROP> 20.82184 -992.76659 244.22752 2.69896 455.19659 DYNA INTERN> 71.42513 128.52203 0.00000 49.67134 33.28431 DYNA EXTERN> -189.97087 -1170.76114 0.00000 -155.00891 0.00000 DYNA PRESS> 0.00000 -303.46439 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 -995.46268 256.41499 -1251.87767 310.55089 DYNA PROP> 20.57257 -992.62101 262.96366 2.84168 151.19924 DYNA INTERN> 70.76885 100.21765 0.00000 40.65975 46.10158 DYNA EXTERN> -191.17986 -1165.22143 0.00000 -153.22421 0.00000 DYNA PRESS> 0.00000 -100.79949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.46268 256.41499 -1251.87767 310.55089 DYNA PROP> 20.57257 -994.38743 262.96366 1.07525 151.19924 DYNA INTERN> 70.76885 100.21765 0.00000 40.65975 46.10158 DYNA EXTERN> -191.17986 -1165.22143 0.00000 -153.22421 0.00000 DYNA PRESS> 0.00000 -100.79949 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 -995.14218 248.56904 -1243.71121 301.04845 DYNA PROP> 20.05090 -992.56716 255.18627 2.57502 -183.30692 DYNA INTERN> 70.03014 105.95121 0.00000 46.18830 43.67079 DYNA EXTERN> -176.26464 -1184.43691 0.00000 -148.85010 0.00000 DYNA PRESS> 0.00000 122.20461 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 -994.70591 237.05887 -1231.76479 287.10819 DYNA PROP> 20.93814 -992.63455 244.29079 2.07137 -12.93070 DYNA INTERN> 74.90253 118.90299 0.00000 45.44862 39.54000 DYNA EXTERN> -174.97181 -1188.29282 0.00000 -147.29429 0.00000 DYNA PRESS> 0.00000 8.62047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.70591 237.05887 -1231.76479 287.10819 DYNA PROP> 20.93814 -993.05980 244.29079 1.64611 -12.93070 DYNA INTERN> 74.90253 118.90299 0.00000 45.44862 39.54000 DYNA EXTERN> -174.97181 -1188.29282 0.00000 -147.29429 0.00000 DYNA PRESS> 0.00000 8.62047 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 -994.63507 227.35010 -1221.98517 275.34963 DYNA PROP> 20.98549 -992.53795 234.61837 2.09712 203.32486 DYNA INTERN> 85.79492 112.42162 0.00000 43.36089 41.38691 DYNA EXTERN> -180.30431 -1178.97645 0.00000 -145.66875 0.00000 DYNA PRESS> 0.00000 -135.54991 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 -994.78861 241.42769 -1236.21630 292.39938 DYNA PROP> 20.85645 -992.46895 248.58716 2.31966 343.46873 DYNA INTERN> 83.45488 108.19572 0.00000 39.65614 37.99403 DYNA EXTERN> -169.69196 -1188.70516 0.00000 -147.11995 0.00000 DYNA PRESS> 0.00000 -228.97915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.78861 241.42769 -1236.21630 292.39938 DYNA PROP> 20.85645 -990.47474 248.58716 4.31387 343.46873 DYNA INTERN> 83.45488 108.19572 0.00000 39.65614 37.99403 DYNA EXTERN> -169.69196 -1188.70516 0.00000 -147.11995 0.00000 DYNA PRESS> 0.00000 -228.97915 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 -994.68977 237.00864 -1231.69840 287.04734 DYNA PROP> 21.52825 -992.60711 244.19724 2.08265 17.47145 DYNA INTERN> 81.93473 113.14699 0.00000 42.28987 29.55213 DYNA EXTERN> -175.98773 -1174.53333 0.00000 -148.10105 0.00000 DYNA PRESS> 0.00000 -11.64763 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 -994.99707 240.94658 -1235.94365 291.81669 DYNA PROP> 21.25873 -992.71578 248.06545 2.28129 509.08058 DYNA INTERN> 73.59256 119.69218 0.00000 44.66232 37.37964 DYNA EXTERN> -182.21352 -1175.86614 0.00000 -153.19068 0.00000 DYNA PRESS> 0.00000 -339.38705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.99707 240.94658 -1235.94365 291.81669 DYNA PROP> 21.25873 -992.60292 248.06545 2.39415 509.08058 DYNA INTERN> 73.59256 119.69218 0.00000 44.66232 37.37964 DYNA EXTERN> -182.21352 -1175.86614 0.00000 -153.19068 0.00000 DYNA PRESS> 0.00000 -339.38705 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 -994.41172 234.03877 -1228.45049 283.45046 DYNA PROP> 22.42495 -992.71465 241.77805 1.69707 199.54744 DYNA INTERN> 92.45417 94.88291 0.00000 43.23564 36.36740 DYNA EXTERN> -164.48290 -1177.99896 0.00000 -152.90875 0.00000 DYNA PRESS> 0.00000 -133.03163 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 -995.10697 237.18012 -1232.28709 287.25503 DYNA PROP> 21.19951 -992.79308 244.24658 2.31389 188.68381 DYNA INTERN> 85.23728 102.42627 0.00000 37.62395 40.81721 DYNA EXTERN> -169.42597 -1174.47713 0.00000 -154.48870 0.00000 DYNA PRESS> 0.00000 -125.78921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.97992 244.80248 -1239.78241 296.48667 AVER PROP> 21.06153 -992.63406 251.84586 2.34586 246.91602 AVER INTERN> 77.19064 110.85027 0.00000 42.17280 36.95514 AVER EXTERN> -177.94923 -1178.05991 0.00000 -150.94211 0.00000 AVER PRESS> 0.00000 -164.61068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1482.00000 0.40007 9.28303 9.50228 11.24291 FLUC PROP> 0.64572 0.10926 9.04963 0.42040 284.20975 FLUC INTERN> 6.41209 7.14742 0.00000 4.75682 4.10781 FLUC EXTERN> 7.80388 8.84615 0.00000 3.40856 0.00000 FLUC PRESS> 0.00000 189.47317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86247474E-05 1.86247474E-05 E AT STEP 0 : -992.64338 -992.64338 CORR. COEFFICIENT : 4.92080863E-02 4.92080863E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.10697 237.18012 -1232.28709 287.25503 DYNA PROP> 21.19951 -996.17449 244.24658 -1.06752 188.68381 DYNA INTERN> 85.23728 102.42627 0.00000 37.62395 40.81721 DYNA EXTERN> -169.42597 -1174.47713 0.00000 -154.48870 0.00000 DYNA PRESS> 0.00000 -125.78921 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 -994.99023 246.21525 -1241.20548 298.19771 DYNA PROP> 21.15186 -992.86068 253.38454 2.12956 449.35489 DYNA INTERN> 81.13867 102.64692 0.00000 40.65466 37.25669 DYNA EXTERN> -184.86420 -1164.03520 0.00000 -154.00302 0.00000 DYNA PRESS> 0.00000 -299.56992 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 -995.23478 250.30572 -1245.54050 303.15179 DYNA PROP> 20.83880 -992.64263 257.07996 2.59214 150.55955 DYNA INTERN> 76.70817 111.08511 0.00000 34.17427 40.34711 DYNA EXTERN> -170.31604 -1188.80630 0.00000 -148.73281 0.00000 DYNA PRESS> 0.00000 -100.37303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.23478 250.30572 -1245.54050 303.15179 DYNA PROP> 20.83880 -992.41486 257.07996 2.81991 150.55955 DYNA INTERN> 76.70817 111.08511 0.00000 34.17427 40.34711 DYNA EXTERN> -170.31604 -1188.80630 0.00000 -148.73281 0.00000 DYNA PRESS> 0.00000 -100.37303 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 -994.97509 253.04696 -1248.02205 306.47177 DYNA PROP> 21.31484 -992.64106 260.04430 2.33404 79.77322 DYNA INTERN> 77.30501 116.31794 0.00000 36.60756 26.60503 DYNA EXTERN> -177.12170 -1178.31670 0.00000 -149.41918 0.00000 DYNA PRESS> 0.00000 -53.18215 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 -994.97967 248.23351 -1243.21318 300.64208 DYNA PROP> 21.23349 -992.62326 255.46575 2.35640 22.36541 DYNA INTERN> 75.48119 121.92812 0.00000 48.28006 29.97341 DYNA EXTERN> -185.50395 -1178.76903 0.00000 -154.60298 0.00000 DYNA PRESS> 0.00000 -14.91028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97967 248.23351 -1243.21318 300.64208 DYNA PROP> 21.23349 -991.01651 255.46575 3.96316 22.36541 DYNA INTERN> 75.48119 121.92812 0.00000 48.28006 29.97341 DYNA EXTERN> -185.50395 -1178.76903 0.00000 -154.60298 0.00000 DYNA PRESS> 0.00000 -14.91028 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 -994.41717 233.33892 -1227.75609 282.60285 DYNA PROP> 22.65456 -992.58975 241.12675 1.82742 179.90436 DYNA INTERN> 83.38362 105.69830 0.00000 43.35154 38.72343 DYNA EXTERN> -176.88384 -1169.97793 0.00000 -152.05120 0.00000 DYNA PRESS> 0.00000 -119.93624 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 -995.25792 246.76386 -1242.02178 298.86215 DYNA PROP> 21.05826 -992.38962 253.71330 2.86830 334.46033 DYNA INTERN> 75.93133 121.98156 0.00000 33.68281 38.85863 DYNA EXTERN> -186.42900 -1177.99435 0.00000 -148.05275 0.00000 DYNA PRESS> 0.00000 -222.97355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.25792 246.76386 -1242.02178 298.86215 DYNA PROP> 21.05826 -992.59862 253.71330 2.65930 334.46033 DYNA INTERN> 75.93133 121.98156 0.00000 33.68281 38.85863 DYNA EXTERN> -186.42900 -1177.99435 0.00000 -148.05275 0.00000 DYNA PRESS> 0.00000 -222.97355 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 -994.72196 250.05747 -1244.77943 302.85113 DYNA PROP> 21.43985 -992.53372 257.63664 2.18824 334.83230 DYNA INTERN> 71.86119 124.40930 0.00000 39.83839 35.36685 DYNA EXTERN> -193.03875 -1175.81495 0.00000 -147.40147 0.00000 DYNA PRESS> 0.00000 -223.22153 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 -994.47349 250.25081 -1244.72430 303.08529 DYNA PROP> 22.16955 -992.62842 258.06627 1.84507 -74.46380 DYNA INTERN> 80.78152 113.45002 0.00000 38.62185 37.32161 DYNA EXTERN> -189.10846 -1178.40648 0.00000 -147.38435 0.00000 DYNA PRESS> 0.00000 49.64254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47349 250.25081 -1244.72430 303.08529 DYNA PROP> 22.16955 -992.32576 258.06627 2.14773 -74.46380 DYNA INTERN> 80.78152 113.45002 0.00000 38.62185 37.32161 DYNA EXTERN> -189.10846 -1178.40648 0.00000 -147.38435 0.00000 DYNA PRESS> 0.00000 49.64254 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 -994.72185 233.12844 -1227.85029 282.34793 DYNA PROP> 22.17370 -992.67226 240.76311 2.04959 179.80457 DYNA INTERN> 85.59875 119.84917 0.00000 43.35863 38.17469 DYNA EXTERN> -186.19408 -1176.87105 0.00000 -151.76640 0.00000 DYNA PRESS> 0.00000 -119.86972 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 -995.61459 252.38094 -1247.99553 305.66514 DYNA PROP> 20.76865 -992.55346 259.11776 3.06113 277.84859 DYNA INTERN> 69.89929 113.77562 0.00000 39.73024 35.61306 DYNA EXTERN> -177.03826 -1178.59521 0.00000 -151.38027 0.00000 DYNA PRESS> 0.00000 -185.23239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.01872 244.97388 -1239.99260 296.69426 AVER PROP> 21.28372 -992.63127 252.13163 2.38745 259.73662 AVER INTERN> 78.67562 110.06519 0.00000 42.30546 38.45701 AVER EXTERN> -180.17098 -1178.35529 0.00000 -150.96962 0.00000 AVER PRESS> 0.00000 -173.15775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1484.00000 0.39147 8.21598 8.46418 9.95059 FLUC PROP> 0.63982 0.12314 7.99308 0.41780 271.01707 FLUC INTERN> 5.84648 7.12480 0.00000 3.63680 4.24002 FLUC EXTERN> 7.00050 7.38137 0.00000 2.85313 0.00000 FLUC PRESS> 0.00000 180.67805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41897221E-04 2.41897221E-04 E AT STEP 0 : -992.75234 -992.75234 CORR. COEFFICIENT : 0.56705660 0.56705660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.61459 252.38094 -1247.99553 305.66514 DYNA PROP> 20.76865 -993.01580 259.11776 2.59879 277.84859 DYNA INTERN> 69.89929 113.77562 0.00000 39.73024 35.61306 DYNA EXTERN> -177.03826 -1178.59521 0.00000 -151.38027 0.00000 DYNA PRESS> 0.00000 -185.23239 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 -995.20707 248.50219 -1243.70926 300.96749 DYNA PROP> 21.18443 -992.56985 255.44115 2.63722 628.55249 DYNA INTERN> 77.02215 111.48734 0.00000 43.03525 31.73391 DYNA EXTERN> -190.78469 -1164.20818 0.00000 -151.99505 0.00000 DYNA PRESS> 0.00000 -419.03499 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 -994.83000 229.90717 -1224.73718 278.44658 DYNA PROP> 21.84746 -992.59445 237.21345 2.23555 -29.13386 DYNA INTERN> 79.46467 112.72037 0.00000 46.13830 41.16933 DYNA EXTERN> -186.57686 -1167.83460 0.00000 -149.81838 0.00000 DYNA PRESS> 0.00000 19.42257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.83000 229.90717 -1224.73718 278.44658 DYNA PROP> 21.84746 -991.93248 237.21345 2.89753 -29.13386 DYNA INTERN> 79.46467 112.72037 0.00000 46.13830 41.16933 DYNA EXTERN> -186.57686 -1167.83460 0.00000 -149.81838 0.00000 DYNA PRESS> 0.00000 19.42257 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 -994.71988 240.31986 -1235.03974 291.05765 DYNA PROP> 21.59101 -992.65223 247.50589 2.06765 449.24538 DYNA INTERN> 84.77088 109.34102 0.00000 47.27624 36.30739 DYNA EXTERN> -193.77318 -1169.81820 0.00000 -149.14389 0.00000 DYNA PRESS> 0.00000 -299.49692 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 -994.85770 252.12653 -1246.98423 305.35702 DYNA PROP> 20.75311 -992.49686 258.87384 2.36083 274.11595 DYNA INTERN> 72.88884 104.40392 0.00000 48.07990 42.51080 DYNA EXTERN> -189.54797 -1177.99393 0.00000 -147.32579 0.00000 DYNA PRESS> 0.00000 -182.74397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.85770 252.12653 -1246.98423 305.35702 DYNA PROP> 20.75311 -994.25841 258.87384 0.59928 274.11595 DYNA INTERN> 72.88884 104.40392 0.00000 48.07990 42.51080 DYNA EXTERN> -189.54797 -1177.99393 0.00000 -147.32579 0.00000 DYNA PRESS> 0.00000 -182.74397 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 -994.99411 253.07317 -1248.06728 306.50352 DYNA PROP> 20.97995 -992.54006 259.90676 2.45404 194.70337 DYNA INTERN> 80.37265 101.80202 0.00000 38.33602 36.40695 DYNA EXTERN> -166.13998 -1191.29538 0.00000 -147.54955 0.00000 DYNA PRESS> 0.00000 -129.80225 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 -994.78516 236.97290 -1231.75806 287.00406 DYNA PROP> 21.17268 -992.53031 244.01204 2.25485 361.97156 DYNA INTERN> 83.53794 108.91549 0.00000 50.07929 43.38970 DYNA EXTERN> -187.73687 -1182.18765 0.00000 -147.75596 0.00000 DYNA PRESS> 0.00000 -241.31437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.78516 236.97290 -1231.75806 287.00406 DYNA PROP> 21.17268 -990.83008 244.01204 3.95508 361.97156 DYNA INTERN> 83.53794 108.91549 0.00000 50.07929 43.38970 DYNA EXTERN> -187.73687 -1182.18765 0.00000 -147.75596 0.00000 DYNA PRESS> 0.00000 -241.31437 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 -994.58181 244.16765 -1238.74945 295.71781 DYNA PROP> 21.72027 -992.53325 251.38579 2.04856 481.89450 DYNA INTERN> 85.73720 104.07248 0.00000 40.72264 46.08102 DYNA EXTERN> -188.01943 -1178.00323 0.00000 -149.34014 0.00000 DYNA PRESS> 0.00000 -321.26300 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 -994.72234 243.70172 -1238.42406 295.15351 DYNA PROP> 20.69939 -992.52457 250.56534 2.19778 16.65069 DYNA INTERN> 76.45859 111.96472 0.00000 39.66227 40.28886 DYNA EXTERN> -180.93010 -1176.93901 0.00000 -148.92939 0.00000 DYNA PRESS> 0.00000 -11.10046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.72234 243.70172 -1238.42406 295.15351 DYNA PROP> 20.69939 -991.28927 250.56534 3.43307 16.65069 DYNA INTERN> 76.45859 111.96472 0.00000 39.66227 40.28886 DYNA EXTERN> -180.93010 -1176.93901 0.00000 -148.92939 0.00000 DYNA PRESS> 0.00000 -11.10046 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 -995.29347 232.18186 -1227.47533 281.20151 DYNA PROP> 20.04809 -992.47644 238.47936 2.81703 616.22057 DYNA INTERN> 75.75359 108.09301 0.00000 39.67480 43.22571 DYNA EXTERN> -172.41780 -1171.02132 0.00000 -150.78332 0.00000 DYNA PRESS> 0.00000 -410.81372 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 -994.60855 238.26208 -1232.87063 288.56542 DYNA PROP> 21.01453 -992.57886 245.21732 2.02969 243.84763 DYNA INTERN> 77.33923 100.91177 0.00000 47.10304 39.14819 DYNA EXTERN> -172.39226 -1174.99453 0.00000 -149.98606 0.00000 DYNA PRESS> 0.00000 -162.56509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.87622 245.80176 -1240.67798 297.69693 AVER PROP> 21.11505 -992.54989 252.78359 2.32633 251.96137 AVER INTERN> 79.22078 109.52214 0.00000 41.30514 37.41171 AVER EXTERN> -182.14385 -1176.55095 0.00000 -149.44296 0.00000 AVER PRESS> 0.00000 -167.97424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1486.00000 0.33582 8.37331 8.57255 10.14113 FLUC PROP> 0.59542 0.05034 8.17780 0.35902 254.20979 FLUC INTERN> 5.69862 7.07220 0.00000 3.80594 4.41001 FLUC EXTERN> 6.28367 7.46773 0.00000 1.69740 0.00000 FLUC PRESS> 0.00000 169.47319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.22625427E-05 7.22625427E-05 E AT STEP 0 : -992.58606 -992.58606 CORR. COEFFICIENT : 0.41438677 0.41438677 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60855 238.26208 -1232.87063 288.56542 DYNA PROP> 21.01453 -993.55837 245.21732 1.05017 243.84763 DYNA INTERN> 77.33923 100.91177 0.00000 47.10304 39.14819 DYNA EXTERN> -172.39226 -1174.99453 0.00000 -149.98606 0.00000 DYNA PRESS> 0.00000 -162.56509 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 -994.94295 240.76318 -1235.70613 291.59457 DYNA PROP> 20.56784 -992.54981 247.46159 2.39314 120.22534 DYNA INTERN> 80.35457 107.85267 0.00000 55.07260 38.42618 DYNA EXTERN> -182.37213 -1183.14739 0.00000 -151.89264 0.00000 DYNA PRESS> 0.00000 -80.15022 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 -994.75919 248.95082 -1243.71001 301.51083 DYNA PROP> 20.43689 -992.55191 255.88610 2.20728 294.13554 DYNA INTERN> 71.64509 114.52887 0.00000 44.88771 41.55580 DYNA EXTERN> -186.87039 -1177.76056 0.00000 -151.69654 0.00000 DYNA PRESS> 0.00000 -196.09036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.75919 248.95082 -1243.71001 301.51083 DYNA PROP> 20.43689 -992.20144 255.88610 2.55775 294.13554 DYNA INTERN> 71.64509 114.52887 0.00000 44.88771 41.55580 DYNA EXTERN> -186.87039 -1177.76056 0.00000 -151.69654 0.00000 DYNA PRESS> 0.00000 -196.09036 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 -994.70364 239.50152 -1234.20517 290.06654 DYNA PROP> 20.75232 -992.52459 246.51748 2.17906 171.27678 DYNA INTERN> 75.60369 105.52096 0.00000 47.22128 44.27677 DYNA EXTERN> -184.75343 -1169.61010 0.00000 -152.46434 0.00000 DYNA PRESS> 0.00000 -114.18452 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 -994.39818 231.63238 -1226.03056 280.53602 DYNA PROP> 21.44577 -992.52277 238.78572 1.87541 709.97182 DYNA INTERN> 83.93245 117.61516 0.00000 42.23560 43.14960 DYNA EXTERN> -194.99630 -1168.04304 0.00000 -149.92403 0.00000 DYNA PRESS> 0.00000 -473.31454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.39818 231.63238 -1226.03056 280.53602 DYNA PROP> 21.44577 -991.31748 238.78572 3.08070 709.97182 DYNA INTERN> 83.93245 117.61516 0.00000 42.23560 43.14960 DYNA EXTERN> -194.99630 -1168.04304 0.00000 -149.92403 0.00000 DYNA PRESS> 0.00000 -473.31454 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 -994.22708 234.62600 -1228.85307 284.16167 DYNA PROP> 21.78642 -992.53442 241.95301 1.69265 128.03207 DYNA INTERN> 82.57442 110.48986 0.00000 52.05422 41.77431 DYNA EXTERN> -184.69215 -1182.62025 0.00000 -148.43349 0.00000 DYNA PRESS> 0.00000 -85.35472 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 -994.60731 240.94337 -1235.55068 291.81280 DYNA PROP> 21.06994 -992.57740 247.91499 2.02991 337.91886 DYNA INTERN> 79.92991 111.04278 0.00000 46.73867 34.07971 DYNA EXTERN> -179.74750 -1179.75594 0.00000 -147.83830 0.00000 DYNA PRESS> 0.00000 -225.27924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60731 240.94337 -1235.55068 291.81280 DYNA PROP> 21.06994 -991.80791 247.91499 2.79940 337.91886 DYNA INTERN> 79.92991 111.04278 0.00000 46.73867 34.07971 DYNA EXTERN> -179.74750 -1179.75594 0.00000 -147.83830 0.00000 DYNA PRESS> 0.00000 -225.27924 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 -994.43973 238.14664 -1232.58637 288.42561 DYNA PROP> 21.40831 -992.49542 245.28874 1.94430 247.45786 DYNA INTERN> 74.87406 117.14810 0.00000 39.58497 43.09414 DYNA EXTERN> -182.60326 -1175.12943 0.00000 -149.55495 0.00000 DYNA PRESS> 0.00000 -164.97191 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 -994.73733 248.10556 -1242.84289 300.48712 DYNA PROP> 20.39868 -992.40056 254.82310 2.33677 -110.76838 DYNA INTERN> 68.07250 106.03677 0.00000 35.72953 32.79990 DYNA EXTERN> -169.31206 -1166.75705 0.00000 -149.41248 0.00000 DYNA PRESS> 0.00000 73.84559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743800 1487.60000 -994.73733 248.10556 -1242.84289 300.48712 DYNA PROP> 20.39868 -993.81392 254.82310 0.92341 -110.76838 DYNA INTERN> 68.07250 106.03677 0.00000 35.72953 32.79990 DYNA EXTERN> -169.31206 -1166.75705 0.00000 -149.41248 0.00000 DYNA PRESS> 0.00000 73.84559 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 -993.91151 230.82599 -1224.73750 279.55937 DYNA PROP> 22.48084 -992.64067 238.57973 1.27085 236.84913 DYNA INTERN> 78.24272 113.82731 0.00000 43.15479 46.94851 DYNA EXTERN> -172.10045 -1183.36218 0.00000 -151.44820 0.00000 DYNA PRESS> 0.00000 -157.89942 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 -995.03128 257.93568 -1252.96695 312.39263 DYNA PROP> 20.03580 -992.57926 264.51330 2.45202 -72.10685 DYNA INTERN> 75.47604 113.99048 0.00000 41.00011 34.79194 DYNA EXTERN> -176.53665 -1188.71275 0.00000 -152.97613 0.00000 DYNA PRESS> 0.00000 48.07123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.79359 245.86850 -1240.66209 297.77775 AVER PROP> 20.77172 -992.51110 252.71323 2.28249 247.55194 AVER INTERN> 76.64524 108.96603 0.00000 43.90105 39.47721 AVER EXTERN> -181.97162 -1177.03812 0.00000 -150.64188 0.00000 AVER PRESS> 0.00000 -165.03463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1488.00000 0.37629 8.44047 8.68015 10.22248 FLUC PROP> 0.65092 0.07256 8.20065 0.40410 256.50714 FLUC INTERN> 6.03687 7.14597 0.00000 4.78524 4.37680 FLUC EXTERN> 7.10072 6.18500 0.00000 1.75605 0.00000 FLUC PRESS> 0.00000 171.00476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.02577845E-05 7.02577845E-05 E AT STEP 0 : -992.54626 -992.54626 CORR. COEFFICIENT : 0.27950797 0.27950797 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.03128 257.93568 -1252.96695 312.39263 DYNA PROP> 20.03580 -992.15395 264.51330 2.87732 -72.10685 DYNA INTERN> 75.47604 113.99048 0.00000 41.00011 34.79194 DYNA EXTERN> -176.53665 -1188.71275 0.00000 -152.97613 0.00000 DYNA PRESS> 0.00000 48.07123 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 -994.60315 228.96196 -1223.56511 277.30180 DYNA PROP> 20.75091 -992.71225 236.06715 1.89090 624.52219 DYNA INTERN> 82.46309 116.80250 0.00000 39.24197 41.64909 DYNA EXTERN> -174.10169 -1174.13100 0.00000 -155.48908 0.00000 DYNA PRESS> 0.00000 -416.34813 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 -994.73945 242.45049 -1237.18995 293.63812 DYNA PROP> 20.20229 -992.64658 249.14594 2.09287 428.70138 DYNA INTERN> 65.13857 114.02047 0.00000 35.88949 57.45703 DYNA EXTERN> -181.67761 -1173.11964 0.00000 -154.89826 0.00000 DYNA PRESS> 0.00000 -285.80092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73945 242.45049 -1237.18995 293.63812 DYNA PROP> 20.20229 -992.17740 249.14594 2.56205 428.70138 DYNA INTERN> 65.13857 114.02047 0.00000 35.88949 57.45703 DYNA EXTERN> -181.67761 -1173.11964 0.00000 -154.89826 0.00000 DYNA PRESS> 0.00000 -285.80092 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 -995.44640 259.43546 -1254.88185 314.20905 DYNA PROP> 19.42212 -992.62763 265.47668 2.81877 341.29599 DYNA INTERN> 62.92435 105.50374 0.00000 39.58632 34.07097 DYNA EXTERN> -166.96715 -1175.00161 0.00000 -154.99847 0.00000 DYNA PRESS> 0.00000 -227.53066 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 -994.67082 241.39090 -1236.06172 292.35482 DYNA PROP> 20.27082 -992.51001 248.22652 2.16081 220.30815 DYNA INTERN> 71.84402 114.50544 0.00000 44.21640 41.53024 DYNA EXTERN> -179.77159 -1174.02106 0.00000 -154.36517 0.00000 DYNA PRESS> 0.00000 -146.87210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.67082 241.39090 -1236.06172 292.35482 DYNA PROP> 20.27082 -989.70042 248.22652 4.97040 220.30815 DYNA INTERN> 71.84402 114.50544 0.00000 44.21640 41.53024 DYNA EXTERN> -179.77159 -1174.02106 0.00000 -154.36517 0.00000 DYNA PRESS> 0.00000 -146.87210 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 -994.27233 236.73681 -1231.00914 286.71813 DYNA PROP> 21.27043 -992.50288 244.04163 1.76945 470.74807 DYNA INTERN> 79.97218 122.36212 0.00000 45.81131 40.36796 DYNA EXTERN> -183.11509 -1185.33613 0.00000 -151.07149 0.00000 DYNA PRESS> 0.00000 -313.83205 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 -994.70137 256.74724 -1251.44861 310.95328 DYNA PROP> 21.15525 -992.40905 263.64801 2.29232 293.57395 DYNA INTERN> 83.26837 108.48602 0.00000 46.35706 43.26354 DYNA EXTERN> -184.41569 -1199.55655 0.00000 -148.85137 0.00000 DYNA PRESS> 0.00000 -195.71596 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> 744600 1489.20000 -994.70137 256.74724 -1251.44861 310.95328 DYNA PROP> 21.15525 -993.85041 263.64801 0.85096 293.57395 DYNA INTERN> 83.26837 108.48602 0.00000 46.35706 43.26354 DYNA EXTERN> -184.41569 -1199.55655 0.00000 -148.85137 0.00000 DYNA PRESS> 0.00000 -195.71596 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 -994.62491 229.48959 -1224.11450 277.94083 DYNA PROP> 21.12665 -992.49905 236.45514 2.12585 333.85558 DYNA INTERN> 81.11022 105.80112 0.00000 51.02166 47.10888 DYNA EXTERN> -175.12392 -1183.35885 0.00000 -150.67362 0.00000 DYNA PRESS> 0.00000 -222.57039 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 -995.68534 262.31988 -1258.00521 317.70245 DYNA PROP> 19.12302 -992.41172 268.06901 3.27362 378.94553 DYNA INTERN> 65.67614 101.96154 0.00000 39.66548 40.35841 DYNA EXTERN> -171.68325 -1187.52803 0.00000 -146.45551 0.00000 DYNA PRESS> 0.00000 -252.63035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.68534 262.31988 -1258.00521 317.70245 DYNA PROP> 19.12302 -995.51377 268.06901 0.17156 378.94553 DYNA INTERN> 65.67614 101.96154 0.00000 39.66548 40.35841 DYNA EXTERN> -171.68325 -1187.52803 0.00000 -146.45551 0.00000 DYNA PRESS> 0.00000 -252.63035 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 -994.91579 254.85923 -1249.77502 308.66666 DYNA PROP> 20.61682 -992.39327 261.51437 2.52252 403.96141 DYNA INTERN> 70.41072 109.38082 0.00000 52.09802 40.00405 DYNA EXTERN> -187.04347 -1190.06559 0.00000 -144.55956 0.00000 DYNA PRESS> 0.00000 -269.30761 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 -994.17942 230.54839 -1224.72782 279.22318 DYNA PROP> 21.36186 -992.59947 237.94786 1.57995 81.06543 DYNA INTERN> 75.21125 128.59212 0.00000 38.79418 45.13242 DYNA EXTERN> -181.33539 -1183.51250 0.00000 -147.60990 0.00000 DYNA PRESS> 0.00000 -54.04362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.78285 244.35156 -1239.13441 295.94055 AVER PROP> 20.60281 -992.53296 251.10382 2.24988 252.00814 AVER INTERN> 74.56857 110.23365 0.00000 42.62572 42.57312 AVER EXTERN> -178.40356 -1179.68630 0.00000 -151.04562 0.00000 AVER PRESS> 0.00000 -168.00542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1490.00000 0.39290 9.21928 9.45453 11.16571 FLUC PROP> 0.65230 0.09846 9.01309 0.42283 263.92738 FLUC INTERN> 6.06948 7.07594 0.00000 4.97625 4.81269 FLUC EXTERN> 7.25467 9.24091 0.00000 3.94488 0.00000 FLUC PRESS> 0.00000 175.95159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.42305705E-04 2.42305705E-04 E AT STEP 0 : -992.65424 -992.65424 CORR. COEFFICIENT : 0.71044680 0.71044680 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17942 230.54839 -1224.72782 279.22318 DYNA PROP> 21.36186 -991.97134 237.94786 2.20808 81.06543 DYNA INTERN> 75.21125 128.59212 0.00000 38.79418 45.13242 DYNA EXTERN> -181.33539 -1183.51250 0.00000 -147.60990 0.00000 DYNA PRESS> 0.00000 -54.04362 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 -994.96563 251.41840 -1246.38403 304.49939 DYNA PROP> 20.63518 -992.56208 258.18661 2.40355 -95.12036 DYNA INTERN> 66.04041 110.98846 0.00000 45.85583 41.31014 DYNA EXTERN> -171.00223 -1188.51673 0.00000 -151.05992 0.00000 DYNA PRESS> 0.00000 63.41357 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 -994.81509 248.38489 -1243.19998 300.82542 DYNA PROP> 21.13759 -992.43630 255.19427 2.37879 253.76651 DYNA INTERN> 76.89895 111.48864 0.00000 45.06965 40.23305 DYNA EXTERN> -177.83895 -1188.53060 0.00000 -150.52073 0.00000 DYNA PRESS> 0.00000 -169.17767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.81509 248.38489 -1243.19998 300.82542 DYNA PROP> 21.13759 -988.69980 255.19427 6.11529 253.76651 DYNA INTERN> 76.89895 111.48864 0.00000 45.06965 40.23305 DYNA EXTERN> -177.83895 -1188.53060 0.00000 -150.52073 0.00000 DYNA PRESS> 0.00000 -169.17767 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 -994.45338 238.04613 -1232.49951 288.30387 DYNA PROP> 20.87132 -992.37475 245.08961 2.07864 -288.66079 DYNA INTERN> 78.12160 107.48128 0.00000 38.44128 44.75498 DYNA EXTERN> -177.64429 -1179.83527 0.00000 -143.81908 0.00000 DYNA PRESS> 0.00000 192.44052 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 -995.42193 262.23624 -1257.65817 317.60115 DYNA PROP> 18.92063 -992.20567 268.12745 3.21626 166.58656 DYNA INTERN> 65.21851 102.67945 0.00000 40.92774 35.99303 DYNA EXTERN> -176.48377 -1178.01492 0.00000 -147.97820 0.00000 DYNA PRESS> 0.00000 -111.05771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.42193 262.23624 -1257.65817 317.60115 DYNA PROP> 18.92063 -994.13528 268.12745 1.28665 166.58656 DYNA INTERN> 65.21851 102.67945 0.00000 40.92774 35.99303 DYNA EXTERN> -176.48377 -1178.01492 0.00000 -147.97820 0.00000 DYNA PRESS> 0.00000 -111.05771 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 -994.79570 250.73411 -1245.52981 303.67062 DYNA PROP> 20.32936 -992.41497 257.18044 2.38074 1039.68716 DYNA INTERN> 83.04421 104.13313 0.00000 44.57680 39.70643 DYNA EXTERN> -183.04894 -1178.70638 0.00000 -155.23506 0.00000 DYNA PRESS> 0.00000 -693.12477 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 -995.25976 242.85420 -1238.11396 294.12706 DYNA PROP> 19.87501 -992.50270 249.03295 2.75706 -194.65594 DYNA INTERN> 73.64923 101.64282 0.00000 45.98999 41.83860 DYNA EXTERN> -166.14245 -1179.45988 0.00000 -155.63227 0.00000 DYNA PRESS> 0.00000 129.77063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.25976 242.85420 -1238.11396 294.12706 DYNA PROP> 19.87501 -993.20934 249.03295 2.05041 -194.65594 DYNA INTERN> 73.64923 101.64282 0.00000 45.98999 41.83860 DYNA EXTERN> -166.14245 -1179.45988 0.00000 -155.63227 0.00000 DYNA PRESS> 0.00000 129.77063 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 -994.34600 229.19361 -1223.53962 277.58236 DYNA PROP> 21.42417 -992.57716 236.27367 1.76884 -325.56596 DYNA INTERN> 68.74385 115.05709 0.00000 48.12171 44.92225 DYNA EXTERN> -165.95013 -1179.82645 0.00000 -154.60793 0.00000 DYNA PRESS> 0.00000 217.04397 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 -994.73599 250.50122 -1245.23721 303.38856 DYNA PROP> 20.82254 -992.67254 257.20725 2.06345 118.64084 DYNA INTERN> 77.09857 116.06743 0.00000 32.08012 37.86550 DYNA EXTERN> -177.03188 -1175.97462 0.00000 -155.34234 0.00000 DYNA PRESS> 0.00000 -79.09389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73599 250.50122 -1245.23721 303.38856 DYNA PROP> 20.82254 -991.41149 257.20725 3.32450 118.64084 DYNA INTERN> 77.09857 116.06743 0.00000 32.08012 37.86550 DYNA EXTERN> -177.03188 -1175.97462 0.00000 -155.34234 0.00000 DYNA PRESS> 0.00000 -79.09389 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 -994.50081 226.90018 -1221.40099 274.80473 DYNA PROP> 21.00395 -992.70414 233.86953 1.79666 -31.15071 DYNA INTERN> 75.79557 114.33647 0.00000 39.47088 44.99069 DYNA EXTERN> -166.33692 -1177.18244 0.00000 -152.47525 0.00000 DYNA PRESS> 0.00000 20.76714 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 -995.13817 246.95016 -1242.08833 299.08778 DYNA PROP> 19.86559 -992.49852 253.07272 2.63966 547.61305 DYNA INTERN> 79.63953 114.06628 0.00000 38.88917 38.19971 DYNA EXTERN> -185.95044 -1174.41430 0.00000 -152.51829 0.00000 DYNA PRESS> 0.00000 -365.07537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.74203 243.84723 -1238.58926 295.32974 AVER PROP> 20.64553 -992.50673 250.54920 2.23529 260.90222 AVER INTERN> 74.44334 111.20113 0.00000 44.33785 39.20420 AVER EXTERN> -175.66990 -1180.12691 0.00000 -151.97895 0.00000 AVER PRESS> 0.00000 -173.93481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1492.00000 0.39061 8.59892 8.84484 10.41437 FLUC PROP> 0.65437 0.11739 8.38295 0.41312 276.21276 FLUC INTERN> 5.91129 6.94001 0.00000 5.03423 4.39256 FLUC EXTERN> 6.95567 6.44115 0.00000 3.72736 0.00000 FLUC PRESS> 0.00000 184.14184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34530365E-04 -1.34530365E-04 E AT STEP 0 : -992.43940 -992.43940 CORR. COEFFICIENT : -0.33083553 -0.33083553 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.13817 246.95016 -1242.08833 299.08778 DYNA PROP> 19.86559 -991.68178 253.07272 3.45639 547.61305 DYNA INTERN> 79.63953 114.06628 0.00000 38.88917 38.19971 DYNA EXTERN> -185.95044 -1174.41430 0.00000 -152.51829 0.00000 DYNA PRESS> 0.00000 -365.07537 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 -995.23359 252.46173 -1247.69533 305.76299 DYNA PROP> 19.19598 -992.50958 258.23021 2.72402 -21.49645 DYNA INTERN> 64.77169 109.05781 0.00000 41.62321 50.69542 DYNA EXTERN> -179.36317 -1186.69951 0.00000 -147.78078 0.00000 DYNA PRESS> 0.00000 14.33096 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 -994.34016 246.76511 -1241.10528 298.86367 DYNA PROP> 21.08688 -992.64076 253.56145 1.69940 183.80624 DYNA INTERN> 74.64588 105.89598 0.00000 44.30244 34.93243 DYNA EXTERN> -176.78437 -1174.07957 0.00000 -150.01808 0.00000 DYNA PRESS> 0.00000 -122.53749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746200 1492.40000 -994.34016 246.76511 -1241.10528 298.86367 DYNA PROP> 21.08688 -996.04172 253.56145 -1.70156 183.80624 DYNA INTERN> 74.64588 105.89598 0.00000 44.30244 34.93243 DYNA EXTERN> -176.78437 -1174.07957 0.00000 -150.01808 0.00000 DYNA PRESS> 0.00000 -122.53749 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 -995.10586 247.57805 -1242.68392 299.84824 DYNA PROP> 20.07004 -992.58484 253.93915 2.52103 501.17151 DYNA INTERN> 73.88491 112.38158 0.00000 47.81597 38.71350 DYNA EXTERN> -190.56328 -1174.24872 0.00000 -150.66788 0.00000 DYNA PRESS> 0.00000 -334.11434 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 -994.62570 253.61440 -1248.24010 307.15902 DYNA PROP> 20.59671 -992.68748 260.47600 1.93822 585.37408 DYNA INTERN> 71.49139 108.71587 0.00000 44.22463 36.11632 DYNA EXTERN> -184.18497 -1174.99728 0.00000 -149.60607 0.00000 DYNA PRESS> 0.00000 -390.24939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62570 253.61440 -1248.24010 307.15902 DYNA PROP> 20.59671 -995.23978 260.47600 -0.61408 585.37408 DYNA INTERN> 71.49139 108.71587 0.00000 44.22463 36.11632 DYNA EXTERN> -184.18497 -1174.99728 0.00000 -149.60607 0.00000 DYNA PRESS> 0.00000 -390.24939 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 -995.14618 243.35691 -1238.50310 294.73591 DYNA PROP> 19.99325 -992.43984 249.56813 2.70635 157.20248 DYNA INTERN> 69.49801 120.86483 0.00000 43.95005 32.21987 DYNA EXTERN> -183.45249 -1167.95544 0.00000 -153.62792 0.00000 DYNA PRESS> 0.00000 -104.80166 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 -994.46975 230.21031 -1224.68006 278.81372 DYNA PROP> 20.70401 -992.51790 236.98995 1.95185 345.11866 DYNA INTERN> 77.02596 108.71138 0.00000 39.67202 41.59288 DYNA EXTERN> -174.03228 -1168.27925 0.00000 -149.37076 0.00000 DYNA PRESS> 0.00000 -230.07910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46975 230.21031 -1224.68006 278.81372 DYNA PROP> 20.70401 -990.85355 236.98995 3.61620 345.11866 DYNA INTERN> 77.02596 108.71138 0.00000 39.67202 41.59288 DYNA EXTERN> -174.03228 -1168.27925 0.00000 -149.37076 0.00000 DYNA PRESS> 0.00000 -230.07910 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 -995.03877 249.84636 -1244.88513 302.59544 DYNA PROP> 20.23496 -992.51970 256.38010 2.51907 353.76894 DYNA INTERN> 66.97694 113.69215 0.00000 36.03085 47.41875 DYNA EXTERN> -182.80516 -1175.82901 0.00000 -150.36965 0.00000 DYNA PRESS> 0.00000 -235.84596 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 -995.42943 255.96447 -1251.39390 310.00525 DYNA PROP> 20.64377 -992.47431 262.17967 2.95512 30.36313 DYNA INTERN> 76.93665 103.85817 0.00000 36.09984 31.71228 DYNA EXTERN> -168.94877 -1180.66617 0.00000 -150.38589 0.00000 DYNA PRESS> 0.00000 -20.24209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.42943 255.96447 -1251.39390 310.00525 DYNA PROP> 20.64377 -989.91969 262.17967 5.50973 30.36313 DYNA INTERN> 76.93665 103.85817 0.00000 36.09984 31.71228 DYNA EXTERN> -168.94877 -1180.66617 0.00000 -150.38589 0.00000 DYNA PRESS> 0.00000 -20.24209 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 -995.02792 244.78186 -1239.80978 296.46170 DYNA PROP> 20.45819 -992.56123 251.26586 2.46669 402.76828 DYNA INTERN> 72.84123 111.35540 0.00000 44.74712 37.22048 DYNA EXTERN> -182.17904 -1173.18799 0.00000 -150.60699 0.00000 DYNA PRESS> 0.00000 -268.51219 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 -994.24790 235.90614 -1230.15404 285.71208 DYNA PROP> 21.14897 -992.49201 243.06774 1.75589 -213.27740 DYNA INTERN> 70.03207 111.24781 0.00000 42.07516 34.97669 DYNA EXTERN> -164.42986 -1176.06919 0.00000 -147.98672 0.00000 DYNA PRESS> 0.00000 142.18493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.73784 245.49091 -1240.22874 297.32044 AVER PROP> 20.43315 -992.53590 252.10106 2.20194 249.85620 AVER INTERN> 72.95321 112.35439 0.00000 41.09077 38.82691 AVER EXTERN> -178.73023 -1176.52305 0.00000 -150.20074 0.00000 AVER PRESS> 0.00000 -166.57080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1494.00000 0.40500 9.31526 9.54766 11.28195 FLUC PROP> 0.71814 0.06246 9.08402 0.44033 270.09003 FLUC INTERN> 6.34677 7.03601 0.00000 4.93087 4.69087 FLUC EXTERN> 7.41361 7.01307 0.00000 1.54892 0.00000 FLUC PRESS> 0.00000 180.06002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.29624431E-05 5.29624431E-05 E AT STEP 0 : -992.56240 -992.56240 CORR. COEFFICIENT : 0.24476724 0.24476724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.24790 235.90614 -1230.15404 285.71208 DYNA PROP> 21.14897 -992.85197 243.06774 1.39593 -213.27740 DYNA INTERN> 70.03207 111.24781 0.00000 42.07516 34.97669 DYNA EXTERN> -164.42986 -1176.06919 0.00000 -147.98672 0.00000 DYNA PRESS> 0.00000 142.18493 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 -995.21195 263.44828 -1258.66023 319.06909 DYNA PROP> 19.79150 -992.38027 269.86042 2.83167 333.89865 DYNA INTERN> 66.71916 111.14102 0.00000 45.51934 33.37853 DYNA EXTERN> -189.09639 -1176.16304 0.00000 -150.15884 0.00000 DYNA PRESS> 0.00000 -222.59910 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 -995.03034 259.07039 -1254.10073 313.76691 DYNA PROP> 20.09575 -992.36118 265.74713 2.66916 462.24998 DYNA INTERN> 67.28140 112.25050 0.00000 48.23424 35.18492 DYNA EXTERN> -178.29903 -1188.63772 0.00000 -150.11504 0.00000 DYNA PRESS> 0.00000 -308.16665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.03034 259.07039 -1254.10073 313.76691 DYNA PROP> 20.09575 -992.44126 265.74713 2.58908 462.24998 DYNA INTERN> 67.28140 112.25050 0.00000 48.23424 35.18492 DYNA EXTERN> -178.29903 -1188.63772 0.00000 -150.11504 0.00000 DYNA PRESS> 0.00000 -308.16665 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 -994.91926 253.93027 -1248.84953 307.54158 DYNA PROP> 20.29984 -992.35956 260.59986 2.55970 -26.21666 DYNA INTERN> 70.53520 99.26770 0.00000 48.36582 38.47373 DYNA EXTERN> -167.14535 -1187.94603 0.00000 -150.40060 0.00000 DYNA PRESS> 0.00000 17.47777 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 -994.82109 246.21422 -1241.03531 298.19647 DYNA PROP> 20.68400 -992.53584 252.86586 2.28525 238.53551 DYNA INTERN> 73.22895 114.22989 0.00000 37.38848 32.12425 DYNA EXTERN> -177.90129 -1164.51762 0.00000 -155.58797 0.00000 DYNA PRESS> 0.00000 -159.02367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.82109 246.21422 -1241.03531 298.19647 DYNA PROP> 20.68400 -994.42305 252.86586 0.39804 238.53551 DYNA INTERN> 73.22895 114.22989 0.00000 37.38848 32.12425 DYNA EXTERN> -177.90129 -1164.51762 0.00000 -155.58797 0.00000 DYNA PRESS> 0.00000 -159.02367 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 -995.23066 245.76987 -1241.00053 297.65830 DYNA PROP> 20.42799 -992.37171 252.14956 2.85895 426.11213 DYNA INTERN> 79.16078 107.86613 0.00000 48.36488 39.72597 DYNA EXTERN> -168.79446 -1194.35795 0.00000 -152.96586 0.00000 DYNA PRESS> 0.00000 -284.07475 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 -994.60187 252.26661 -1246.86848 305.52667 DYNA PROP> 20.52893 -992.44202 259.33728 2.15985 322.25837 DYNA INTERN> 78.93818 106.36205 0.00000 34.91771 42.89180 DYNA EXTERN> -180.77464 -1175.65406 0.00000 -153.54952 0.00000 DYNA PRESS> 0.00000 -214.83891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60187 252.26661 -1246.86848 305.52667 DYNA PROP> 20.52893 -993.80243 259.33728 0.79944 322.25837 DYNA INTERN> 78.93818 106.36205 0.00000 34.91771 42.89180 DYNA EXTERN> -180.77464 -1175.65406 0.00000 -153.54952 0.00000 DYNA PRESS> 0.00000 -214.83891 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 -994.07120 237.62199 -1231.69318 287.79019 DYNA PROP> 21.76646 -992.56430 245.17187 1.50690 600.79384 DYNA INTERN> 73.31334 110.33195 0.00000 33.99050 47.92326 DYNA EXTERN> -177.98629 -1159.69419 0.00000 -159.57175 0.00000 DYNA PRESS> 0.00000 -400.52923 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 -994.55402 239.77559 -1234.32961 290.39847 DYNA PROP> 21.45270 -992.50178 246.98358 2.05223 61.09097 DYNA INTERN> 79.84363 112.06661 0.00000 35.71588 39.29990 DYNA EXTERN> -172.86842 -1168.85204 0.00000 -159.53517 0.00000 DYNA PRESS> 0.00000 -40.72732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.55402 239.77559 -1234.32961 290.39847 DYNA PROP> 21.45270 -991.07900 246.98358 3.47502 61.09097 DYNA INTERN> 79.84363 112.06661 0.00000 35.71588 39.29990 DYNA EXTERN> -172.86842 -1168.85204 0.00000 -159.53517 0.00000 DYNA PRESS> 0.00000 -40.72732 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 -995.46546 249.89172 -1245.35718 302.65038 DYNA PROP> 20.06121 -992.44952 256.20021 3.01595 300.58428 DYNA INTERN> 78.40644 115.58565 0.00000 34.91564 32.72357 DYNA EXTERN> -178.59782 -1174.00476 0.00000 -154.38590 0.00000 DYNA PRESS> 0.00000 -200.38952 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 -995.09412 256.79952 -1251.89364 311.01660 DYNA PROP> 20.42152 -992.55726 263.34478 2.53686 251.79981 DYNA INTERN> 71.46152 102.62165 0.00000 39.74979 35.99480 DYNA EXTERN> -168.41979 -1178.60334 0.00000 -154.69826 0.00000 DYNA PRESS> 0.00000 -167.86654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.74332 245.62685 -1240.37016 297.48508 AVER PROP> 20.79230 -992.45309 252.49708 2.29023 251.06369 AVER INTERN> 75.39683 109.69867 0.00000 41.47198 38.78342 AVER EXTERN> -173.12240 -1178.87335 0.00000 -153.72531 0.00000 AVER PRESS> 0.00000 -167.37579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1496.00000 0.36963 8.92181 9.12851 10.80544 FLUC PROP> 0.62041 0.07901 8.70954 0.39506 239.23058 FLUC INTERN> 5.84491 7.12296 0.00000 4.80546 4.90826 FLUC EXTERN> 7.38347 8.63878 0.00000 3.39243 0.00000 FLUC PRESS> 0.00000 159.48706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.86806057E-04 -1.86806057E-04 E AT STEP 0 : -992.35959 -992.35959 CORR. COEFFICIENT : -0.68253471 -0.68253471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.09412 256.79952 -1251.89364 311.01660 DYNA PROP> 20.42152 -994.90430 263.34478 0.18982 251.79981 DYNA INTERN> 71.46152 102.62165 0.00000 39.74979 35.99480 DYNA EXTERN> -168.41979 -1178.60334 0.00000 -154.69826 0.00000 DYNA PRESS> 0.00000 -167.86654 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 -994.47057 236.02196 -1230.49253 285.85236 DYNA PROP> 21.76658 -992.58738 243.17146 1.88319 274.42961 DYNA INTERN> 84.96111 107.41962 0.00000 33.19325 39.43836 DYNA EXTERN> -176.04941 -1166.82424 0.00000 -152.63121 0.00000 DYNA PRESS> 0.00000 -182.95308 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 -995.17151 244.87740 -1240.04891 296.57741 DYNA PROP> 20.66166 -992.37607 251.32356 2.79545 380.80606 DYNA INTERN> 76.27973 106.53054 0.00000 33.65265 31.73766 DYNA EXTERN> -170.60866 -1166.99878 0.00000 -150.64206 0.00000 DYNA PRESS> 0.00000 -253.87071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.17151 244.87740 -1240.04891 296.57741 DYNA PROP> 20.66166 -991.34827 251.32356 3.82325 380.80606 DYNA INTERN> 76.27973 106.53054 0.00000 33.65265 31.73766 DYNA EXTERN> -170.60866 -1166.99878 0.00000 -150.64206 0.00000 DYNA PRESS> 0.00000 -253.87071 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 -995.10916 256.33633 -1251.44549 310.45562 DYNA PROP> 20.65556 -992.47332 262.70692 2.63584 48.22008 DYNA INTERN> 73.94313 109.08364 0.00000 34.26724 36.24513 DYNA EXTERN> -161.82228 -1194.61248 0.00000 -148.54988 0.00000 DYNA PRESS> 0.00000 -32.14672 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 -995.02302 250.19708 -1245.22010 303.02021 DYNA PROP> 19.81005 -992.51124 256.45886 2.51179 42.55080 DYNA INTERN> 63.92164 117.81535 0.00000 42.04024 36.67705 DYNA EXTERN> -175.92605 -1178.53076 0.00000 -151.21758 0.00000 DYNA PRESS> 0.00000 -28.36720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.02302 250.19708 -1245.22010 303.02021 DYNA PROP> 19.81005 -992.81298 256.45886 2.21004 42.55080 DYNA INTERN> 63.92164 117.81535 0.00000 42.04024 36.67705 DYNA EXTERN> -175.92605 -1178.53076 0.00000 -151.21758 0.00000 DYNA PRESS> 0.00000 -28.36720 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 -994.70498 242.89090 -1237.59588 294.17151 DYNA PROP> 20.31118 -992.49875 249.34717 2.20623 701.28896 DYNA INTERN> 81.64245 90.39829 0.00000 54.32793 38.26355 DYNA EXTERN> -166.11842 -1184.35705 0.00000 -151.75263 0.00000 DYNA PRESS> 0.00000 -467.52597 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 -994.29894 239.69447 -1233.99341 290.30023 DYNA PROP> 20.70608 -992.40863 246.37077 1.89031 -68.31005 DYNA INTERN> 76.68523 103.90806 0.00000 46.94056 35.89255 DYNA EXTERN> -162.11821 -1189.40640 0.00000 -145.89519 0.00000 DYNA PRESS> 0.00000 45.54004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.29894 239.69447 -1233.99341 290.30023 DYNA PROP> 20.70608 -992.63036 246.37077 1.66858 -68.31005 DYNA INTERN> 76.68523 103.90806 0.00000 46.94056 35.89255 DYNA EXTERN> -162.11821 -1189.40640 0.00000 -145.89519 0.00000 DYNA PRESS> 0.00000 45.54004 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 -994.42524 238.54154 -1232.96678 288.90388 DYNA PROP> 21.01537 -992.42419 245.30803 2.00104 49.95627 DYNA INTERN> 86.80938 107.09841 0.00000 38.48123 37.62136 DYNA EXTERN> -174.37460 -1180.85944 0.00000 -147.74312 0.00000 DYNA PRESS> 0.00000 -33.30418 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 -994.97934 254.22608 -1249.20542 307.89984 DYNA PROP> 19.90871 -992.36665 260.58040 2.61269 196.29601 DYNA INTERN> 67.84533 113.55700 0.00000 41.12704 42.67971 DYNA EXTERN> -181.61612 -1186.44501 0.00000 -146.35337 0.00000 DYNA PRESS> 0.00000 -130.86401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97934 254.22608 -1249.20542 307.89984 DYNA PROP> 19.90871 -993.49953 260.58040 1.47981 196.29601 DYNA INTERN> 67.84533 113.55700 0.00000 41.12704 42.67971 DYNA EXTERN> -181.61612 -1186.44501 0.00000 -146.35337 0.00000 DYNA PRESS> 0.00000 -130.86401 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 -994.29436 262.56434 -1256.85870 317.99852 DYNA PROP> 21.04191 -992.35225 269.47965 1.94212 38.72356 DYNA INTERN> 76.08103 105.17414 0.00000 34.86549 28.52038 DYNA EXTERN> -174.46815 -1181.98364 0.00000 -145.04795 0.00000 DYNA PRESS> 0.00000 -25.81571 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 -994.58482 245.21702 -1239.80185 296.98873 DYNA PROP> 20.77017 -992.30605 251.89488 2.27877 249.45424 DYNA INTERN> 80.60672 119.82130 0.00000 37.23323 34.01744 DYNA EXTERN> -177.20105 -1189.31083 0.00000 -144.96866 0.00000 DYNA PRESS> 0.00000 -166.30283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.67695 245.55014 -1240.22708 297.39218 AVER PROP> 20.61386 -992.45006 252.22823 2.22689 238.51467 AVER INTERN> 76.27407 110.18709 0.00000 38.09219 37.81558 AVER EXTERN> -173.00517 -1180.64931 0.00000 -148.94154 0.00000 AVER PRESS> 0.00000 -159.00978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1498.00000 0.31562 8.07991 8.23793 9.78579 FLUC PROP> 0.55012 0.09243 7.88233 0.32510 258.40201 FLUC INTERN> 5.75392 6.39631 0.00000 5.26896 4.15984 FLUC EXTERN> 7.83461 8.12893 0.00000 2.99532 0.00000 FLUC PRESS> 0.00000 172.26800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.62233277E-04 2.62233277E-04 E AT STEP 0 : -992.58131 -992.58131 CORR. COEFFICIENT : 0.81902121 0.81902121 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.58482 245.21702 -1239.80185 296.98873 DYNA PROP> 20.77017 -991.13316 251.89488 3.45166 249.45424 DYNA INTERN> 80.60672 119.82130 0.00000 37.23323 34.01744 DYNA EXTERN> -177.20105 -1189.31083 0.00000 -144.96866 0.00000 DYNA PRESS> 0.00000 -166.30283 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 -995.04108 259.06809 -1254.10917 313.76412 DYNA PROP> 20.32312 -992.36911 265.42787 2.67197 553.85329 DYNA INTERN> 69.28019 96.58552 0.00000 37.23737 48.41857 DYNA EXTERN> -167.08470 -1187.00179 0.00000 -151.54432 0.00000 DYNA PRESS> 0.00000 -369.23552 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 -994.74113 236.46438 -1231.20551 286.38818 DYNA PROP> 20.97548 -992.43063 243.25653 2.31050 530.85276 DYNA INTERN> 81.07240 110.49684 0.00000 45.99503 32.64350 DYNA EXTERN> -165.64370 -1183.21772 0.00000 -152.55186 0.00000 DYNA PRESS> 0.00000 -353.90184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.74113 236.46438 -1231.20551 286.38818 DYNA PROP> 20.97548 -992.81515 243.25653 1.92597 530.85276 DYNA INTERN> 81.07240 110.49684 0.00000 45.99503 32.64350 DYNA EXTERN> -165.64370 -1183.21772 0.00000 -152.55186 0.00000 DYNA PRESS> 0.00000 -353.90184 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 -995.07984 254.90279 -1249.98263 308.71942 DYNA PROP> 19.67754 -992.46201 261.23141 2.61783 12.88843 DYNA INTERN> 66.05369 120.06125 0.00000 35.49454 39.27480 DYNA EXTERN> -178.31539 -1179.12734 0.00000 -153.42418 0.00000 DYNA PRESS> 0.00000 -8.59229 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 -994.41263 243.08585 -1237.49847 294.40761 DYNA PROP> 20.82041 -992.56014 249.99755 1.85248 11.59877 DYNA INTERN> 76.84619 111.17052 0.00000 41.79502 34.27040 DYNA EXTERN> -173.51185 -1175.28501 0.00000 -152.78375 0.00000 DYNA PRESS> 0.00000 -7.73251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.41263 243.08585 -1237.49847 294.40761 DYNA PROP> 20.82041 -990.77149 249.99755 3.64113 11.59877 DYNA INTERN> 76.84619 111.17052 0.00000 41.79502 34.27040 DYNA EXTERN> -173.51185 -1175.28501 0.00000 -152.78375 0.00000 DYNA PRESS> 0.00000 -7.73251 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 -994.73076 247.32242 -1242.05318 299.53863 DYNA PROP> 19.75555 -992.43308 253.69149 2.29768 -93.55520 DYNA INTERN> 65.42561 107.09478 0.00000 39.21164 47.27750 DYNA EXTERN> -171.62973 -1176.86027 0.00000 -152.57270 0.00000 DYNA PRESS> 0.00000 62.37013 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 -994.95029 261.83577 -1256.78606 317.11613 DYNA PROP> 19.96968 -992.34948 268.12449 2.60081 305.69014 DYNA INTERN> 75.16499 95.08358 0.00000 45.36089 36.36172 DYNA EXTERN> -171.86311 -1186.94092 0.00000 -149.95321 0.00000 DYNA PRESS> 0.00000 -203.79343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.95029 261.83577 -1256.78606 317.11613 DYNA PROP> 19.96968 -991.36572 268.12449 3.58458 305.69014 DYNA INTERN> 75.16499 95.08358 0.00000 45.36089 36.36172 DYNA EXTERN> -171.86311 -1186.94092 0.00000 -149.95321 0.00000 DYNA PRESS> 0.00000 -203.79343 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 -994.37085 237.75546 -1232.12631 287.95185 DYNA PROP> 20.26396 -992.34941 244.46883 2.02144 98.05008 DYNA INTERN> 78.43497 111.18954 0.00000 50.75172 38.55742 DYNA EXTERN> -180.85223 -1183.39051 0.00000 -146.81722 0.00000 DYNA PRESS> 0.00000 -65.36672 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 -994.97540 247.95148 -1242.92689 300.30051 DYNA PROP> 19.82922 -992.32473 254.30928 2.65067 731.65768 DYNA INTERN> 74.42131 120.57940 0.00000 38.12501 43.30626 DYNA EXTERN> -183.64557 -1186.22607 0.00000 -149.48722 0.00000 DYNA PRESS> 0.00000 -487.77179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97540 247.95148 -1242.92689 300.30051 DYNA PROP> 19.82922 -993.66518 254.30928 1.31022 731.65768 DYNA INTERN> 74.42131 120.57940 0.00000 38.12501 43.30626 DYNA EXTERN> -183.64557 -1186.22607 0.00000 -149.48722 0.00000 DYNA PRESS> 0.00000 -487.77179 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 -994.54717 237.59453 -1232.14171 287.75694 DYNA PROP> 20.73789 -992.35284 244.37197 2.19434 472.26887 DYNA INTERN> 80.36779 115.89624 0.00000 45.16374 41.27064 DYNA EXTERN> -185.97202 -1177.84649 0.00000 -151.02160 0.00000 DYNA PRESS> 0.00000 -314.84591 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 -994.22959 230.79097 -1225.02057 279.51697 DYNA PROP> 21.23993 -992.45443 237.85104 1.77517 -129.21475 DYNA INTERN> 80.57536 111.45688 0.00000 40.30213 46.12198 DYNA EXTERN> -173.58923 -1178.52257 0.00000 -151.36511 0.00000 DYNA PRESS> 0.00000 86.14317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.61883 245.57562 -1240.19444 297.42304 AVER PROP> 20.47135 -992.40482 252.22332 2.21401 264.96462 AVER INTERN> 76.29835 110.99987 0.00000 39.97137 38.96983 AVER EXTERN> -175.91388 -1179.67312 0.00000 -150.84687 0.00000 AVER PRESS> 0.00000 -176.64308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1500.00000 0.35438 8.69797 8.91942 10.53434 FLUC PROP> 0.58447 0.06774 8.47789 0.38115 291.40103 FLUC INTERN> 6.18673 7.10813 0.00000 4.52588 4.61484 FLUC EXTERN> 7.47308 6.36682 0.00000 2.19000 0.00000 FLUC PRESS> 0.00000 194.26735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19510642E-04 1.19510642E-04 E AT STEP 0 : -992.46463 -992.46463 CORR. COEFFICIENT : 0.50931124 0.50931124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.22959 230.79097 -1225.02057 279.51697 DYNA PROP> 21.23993 -995.59372 237.85104 -1.36412 -129.21475 DYNA INTERN> 80.57536 111.45688 0.00000 40.30213 46.12198 DYNA EXTERN> -173.58923 -1178.52257 0.00000 -151.36511 0.00000 DYNA PRESS> 0.00000 86.14317 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 -994.42924 239.98773 -1234.41696 290.65540 DYNA PROP> 21.11456 -992.40537 246.95046 2.02387 376.14983 DYNA INTERN> 84.45508 106.78819 0.00000 39.13052 45.90682 DYNA EXTERN> -184.49178 -1173.77460 0.00000 -152.43119 0.00000 DYNA PRESS> 0.00000 -250.76655 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 -994.56492 254.95211 -1249.51703 308.77916 DYNA PROP> 21.56223 -992.29733 261.82280 2.26759 -1.78423 DYNA INTERN> 85.26844 103.61716 0.00000 39.40263 41.13084 DYNA EXTERN> -191.47314 -1176.74048 0.00000 -150.72249 0.00000 DYNA PRESS> 0.00000 1.18949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56492 254.95211 -1249.51703 308.77916 DYNA PROP> 21.56223 -992.59928 261.82280 1.96563 -1.78423 DYNA INTERN> 85.26844 103.61716 0.00000 39.40263 41.13084 DYNA EXTERN> -191.47314 -1176.74048 0.00000 -150.72249 0.00000 DYNA PRESS> 0.00000 1.18949 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 -994.26907 243.27600 -1237.54507 294.63792 DYNA PROP> 21.30452 -992.22168 250.36470 2.04739 -103.63302 DYNA INTERN> 78.58676 108.90738 0.00000 40.83892 37.10212 DYNA EXTERN> -173.52678 -1181.47488 0.00000 -147.97858 0.00000 DYNA PRESS> 0.00000 69.08868 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 -994.93738 248.77181 -1243.70919 301.29403 DYNA PROP> 20.49305 -992.24264 255.37723 2.69474 140.66640 DYNA INTERN> 84.93642 102.66581 0.00000 36.66019 36.70377 DYNA EXTERN> -178.76175 -1178.13296 0.00000 -147.78068 0.00000 DYNA PRESS> 0.00000 -93.77760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.93738 248.77181 -1243.70919 301.29403 DYNA PROP> 20.49305 -992.06601 255.37723 2.87137 140.66640 DYNA INTERN> 84.93642 102.66581 0.00000 36.66019 36.70377 DYNA EXTERN> -178.76175 -1178.13296 0.00000 -147.78068 0.00000 DYNA PRESS> 0.00000 -93.77760 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 -994.18434 234.81451 -1228.99886 284.38999 DYNA PROP> 21.23368 -992.41993 241.94577 1.76442 2.50647 DYNA INTERN> 75.55113 117.18625 0.00000 44.16469 40.51952 DYNA EXTERN> -166.91803 -1191.01500 0.00000 -148.48742 0.00000 DYNA PRESS> 0.00000 -1.67098 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 -994.75986 244.70886 -1239.46872 296.37329 DYNA PROP> 20.42354 -992.39169 251.31145 2.36817 467.89244 DYNA INTERN> 80.94625 111.43168 0.00000 42.51336 34.79470 DYNA EXTERN> -177.56162 -1179.46967 0.00000 -152.12342 0.00000 DYNA PRESS> 0.00000 -311.92829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.75986 244.70886 -1239.46872 296.37329 DYNA PROP> 20.42354 -992.68884 251.31145 2.07101 467.89244 DYNA INTERN> 80.94625 111.43168 0.00000 42.51336 34.79470 DYNA EXTERN> -177.56162 -1179.46967 0.00000 -152.12342 0.00000 DYNA PRESS> 0.00000 -311.92829 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 -994.38456 231.12781 -1225.51237 279.92492 DYNA PROP> 21.52868 -992.41862 238.18332 1.96594 143.09682 DYNA INTERN> 81.84951 102.53592 0.00000 42.82413 43.01659 DYNA EXTERN> -165.10865 -1181.17664 0.00000 -149.45323 0.00000 DYNA PRESS> 0.00000 -95.39788 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 -994.80965 246.86997 -1241.67962 298.99066 DYNA PROP> 20.37729 -992.35770 253.40995 2.45195 470.95237 DYNA INTERN> 79.73721 109.66325 0.00000 41.42771 34.90515 DYNA EXTERN> -175.93040 -1180.69096 0.00000 -150.79158 0.00000 DYNA PRESS> 0.00000 -313.96825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.80965 246.86997 -1241.67962 298.99066 DYNA PROP> 20.37729 -992.57672 253.40995 2.23293 470.95237 DYNA INTERN> 79.73721 109.66325 0.00000 41.42771 34.90515 DYNA EXTERN> -175.93040 -1180.69096 0.00000 -150.79158 0.00000 DYNA PRESS> 0.00000 -313.96825 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 -994.37805 254.42701 -1248.80506 308.14319 DYNA PROP> 20.73056 -992.40179 261.31898 1.97626 69.05028 DYNA INTERN> 71.97512 112.59051 0.00000 38.83661 37.73329 DYNA EXTERN> -174.11624 -1182.30609 0.00000 -153.51826 0.00000 DYNA PRESS> 0.00000 -46.03352 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 -994.96791 246.46700 -1241.43491 298.50262 DYNA PROP> 20.19942 -992.36967 252.83460 2.59824 -272.95314 DYNA INTERN> 73.48902 109.98048 0.00000 36.21747 40.98239 DYNA EXTERN> -181.14501 -1168.04138 0.00000 -152.91788 0.00000 DYNA PRESS> 0.00000 181.96876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.62487 246.58502 -1241.20988 298.64555 AVER PROP> 20.69933 -992.36868 253.34916 2.25619 259.46353 AVER INTERN> 77.10528 110.81525 0.00000 41.41845 38.48825 AVER EXTERN> -176.36215 -1181.67729 0.00000 -150.99768 0.00000 AVER PRESS> 0.00000 -172.97569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1502.00000 0.28794 7.85288 8.02845 9.51082 FLUC PROP> 0.52851 0.06957 7.68278 0.30953 236.42837 FLUC INTERN> 6.06589 7.42318 0.00000 3.80664 4.51355 FLUC EXTERN> 7.94252 6.94528 0.00000 2.03689 0.00000 FLUC PRESS> 0.00000 157.61891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.88319286E-05 -3.88319286E-05 E AT STEP 0 : -992.34924 -992.34924 CORR. COEFFICIENT : -0.16113628 -0.16113628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.96791 246.46700 -1241.43491 298.50262 DYNA PROP> 20.19942 -993.57513 252.83460 1.39278 -272.95314 DYNA INTERN> 73.48902 109.98048 0.00000 36.21747 40.98239 DYNA EXTERN> -181.14501 -1168.04138 0.00000 -152.91788 0.00000 DYNA PRESS> 0.00000 181.96876 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 -994.58010 240.89537 -1235.47548 291.75467 DYNA PROP> 20.76509 -992.35654 247.81787 2.22356 54.14361 DYNA INTERN> 76.80337 118.07741 0.00000 36.17543 37.86280 DYNA EXTERN> -176.13517 -1177.88318 0.00000 -150.37613 0.00000 DYNA PRESS> 0.00000 -36.09574 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 -994.91580 245.51456 -1240.43036 297.34909 DYNA PROP> 20.61340 -992.30123 252.19833 2.61458 26.08720 DYNA INTERN> 80.58723 103.62481 0.00000 42.17363 33.57856 DYNA EXTERN> -165.72977 -1186.03780 0.00000 -148.62703 0.00000 DYNA PRESS> 0.00000 -17.39147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.91580 245.51456 -1240.43036 297.34909 DYNA PROP> 20.61340 -991.60823 252.19833 3.30757 26.08720 DYNA INTERN> 80.58723 103.62481 0.00000 42.17363 33.57856 DYNA EXTERN> -165.72977 -1186.03780 0.00000 -148.62703 0.00000 DYNA PRESS> 0.00000 -17.39147 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 -994.12833 235.28685 -1229.41518 284.96204 DYNA PROP> 21.47837 -992.55987 242.75061 1.56846 371.96804 DYNA INTERN> 82.39815 113.66656 0.00000 36.49324 39.62978 DYNA EXTERN> -164.32910 -1186.22162 0.00000 -151.05218 0.00000 DYNA PRESS> 0.00000 -247.97869 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 -994.30873 231.58967 -1225.89841 280.48430 DYNA PROP> 21.06695 -992.40688 238.93275 1.90185 33.63376 DYNA INTERN> 73.31680 124.60842 0.00000 34.72027 37.02318 DYNA EXTERN> -158.17975 -1184.28355 0.00000 -153.10377 0.00000 DYNA PRESS> 0.00000 -22.42251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.30873 231.58967 -1225.89841 280.48430 DYNA PROP> 21.06695 -989.67751 238.93275 4.63123 33.63376 DYNA INTERN> 73.31680 124.60842 0.00000 34.72027 37.02318 DYNA EXTERN> -158.17975 -1184.28355 0.00000 -153.10377 0.00000 DYNA PRESS> 0.00000 -22.42251 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 -994.29797 228.69717 -1222.99513 276.98110 DYNA PROP> 21.44882 -992.39085 236.03755 1.90711 74.05113 DYNA INTERN> 79.73506 118.28618 0.00000 39.44755 39.93101 DYNA EXTERN> -167.42678 -1179.74974 0.00000 -153.21843 0.00000 DYNA PRESS> 0.00000 -49.36742 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 -994.82664 239.62659 -1234.45323 290.21802 DYNA PROP> 21.42111 -992.39174 246.46822 2.43490 178.25058 DYNA INTERN> 78.25897 106.95867 0.00000 46.67531 42.80236 DYNA EXTERN> -174.96353 -1179.29103 0.00000 -154.89398 0.00000 DYNA PRESS> 0.00000 -118.83372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.82664 239.62659 -1234.45323 290.21802 DYNA PROP> 21.42111 -993.96278 246.46822 0.86387 178.25058 DYNA INTERN> 78.25897 106.95867 0.00000 46.67531 42.80236 DYNA EXTERN> -174.96353 -1179.29103 0.00000 -154.89398 0.00000 DYNA PRESS> 0.00000 -118.83372 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 -994.47517 230.67496 -1225.15014 279.37647 DYNA PROP> 21.55203 -992.33490 237.70006 2.14027 84.70365 DYNA INTERN> 89.79113 112.81007 0.00000 44.32780 36.96090 DYNA EXTERN> -168.72360 -1187.02745 0.00000 -153.28898 0.00000 DYNA PRESS> 0.00000 -56.46910 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 -994.49249 243.60669 -1238.09919 295.03842 DYNA PROP> 21.39442 -992.29472 250.70801 2.19777 123.71168 DYNA INTERN> 76.72123 119.85500 0.00000 38.17387 42.23172 DYNA EXTERN> -178.96318 -1183.62791 0.00000 -152.48991 0.00000 DYNA PRESS> 0.00000 -82.47446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.49249 243.60669 -1238.09919 295.03842 DYNA PROP> 21.39442 -992.02416 250.70801 2.46833 123.71168 DYNA INTERN> 76.72123 119.85500 0.00000 38.17387 42.23172 DYNA EXTERN> -178.96318 -1183.62791 0.00000 -152.48991 0.00000 DYNA PRESS> 0.00000 -82.47446 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 -994.86686 249.37973 -1244.24660 302.03030 DYNA PROP> 20.90946 -992.28989 256.24219 2.57698 430.96912 DYNA INTERN> 78.16175 112.04530 0.00000 39.99315 37.44591 DYNA EXTERN> -180.17765 -1176.19038 0.00000 -155.52468 0.00000 DYNA PRESS> 0.00000 -287.31275 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 -994.61309 250.06337 -1244.67647 302.85828 DYNA PROP> 21.43955 -992.33114 257.20718 2.28195 -334.24172 DYNA INTERN> 74.63061 119.30138 0.00000 39.36841 26.44121 DYNA EXTERN> -179.50819 -1173.34540 0.00000 -151.56448 0.00000 DYNA PRESS> 0.00000 222.82781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.67912 244.49230 -1239.17143 296.11101 AVER PROP> 20.94447 -992.37198 251.41631 2.30714 244.31166 AVER INTERN> 78.20991 113.00614 0.00000 38.81989 36.94475 AVER EXTERN> -172.04790 -1181.40885 0.00000 -152.69536 0.00000 AVER PRESS> 0.00000 -162.87444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1504.00000 0.34149 8.32856 8.52436 10.08693 FLUC PROP> 0.55059 0.07205 8.14203 0.36601 255.14436 FLUC INTERN> 5.46657 7.14038 0.00000 4.50347 3.87559 FLUC EXTERN> 7.19458 5.45294 0.00000 2.08544 0.00000 FLUC PRESS> 0.00000 170.09624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13018441E-04 1.13018441E-04 E AT STEP 0 : -992.42855 -992.42855 CORR. COEFFICIENT : 0.45279949 0.45279949 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.61309 250.06337 -1244.67647 302.85828 DYNA PROP> 21.43955 -994.40800 257.20718 0.20509 -334.24172 DYNA INTERN> 74.63061 119.30138 0.00000 39.36841 26.44121 DYNA EXTERN> -179.50819 -1173.34540 0.00000 -151.56448 0.00000 DYNA PRESS> 0.00000 222.82781 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 -994.89219 246.25714 -1241.14933 298.24844 DYNA PROP> 20.87950 -992.24694 253.12246 2.64525 27.60742 DYNA INTERN> 74.32878 100.22314 0.00000 47.99416 35.37137 DYNA EXTERN> -168.79159 -1181.39067 0.00000 -148.88452 0.00000 DYNA PRESS> 0.00000 -18.40495 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 -994.21782 231.96452 -1226.18234 280.93829 DYNA PROP> 22.05248 -992.35121 239.76360 1.86662 242.52369 DYNA INTERN> 84.09670 118.71377 0.00000 42.75678 34.38596 DYNA EXTERN> -167.26168 -1186.59336 0.00000 -152.28052 0.00000 DYNA PRESS> 0.00000 -161.68246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.21782 231.96452 -1226.18234 280.93829 DYNA PROP> 22.05248 -992.32776 239.76360 1.89006 242.52369 DYNA INTERN> 84.09670 118.71377 0.00000 42.75678 34.38596 DYNA EXTERN> -167.26168 -1186.59336 0.00000 -152.28052 0.00000 DYNA PRESS> 0.00000 -161.68246 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 -994.51996 261.97442 -1256.49438 317.28406 DYNA PROP> 21.75493 -992.35029 269.33706 2.16967 504.41702 DYNA INTERN> 81.32117 97.72817 0.00000 46.21722 30.32795 DYNA EXTERN> -178.93816 -1184.10297 0.00000 -149.04776 0.00000 DYNA PRESS> 0.00000 -336.27801 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 -994.36368 249.75323 -1244.11691 302.48265 DYNA PROP> 21.24754 -992.29637 257.25266 2.06731 91.01688 DYNA INTERN> 75.89517 109.28513 0.00000 36.09549 40.92797 DYNA EXTERN> -173.06483 -1184.09662 0.00000 -149.15921 0.00000 DYNA PRESS> 0.00000 -60.67792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36368 249.75323 -1244.11691 302.48265 DYNA PROP> 21.24754 -991.24652 257.25266 3.11716 91.01688 DYNA INTERN> 75.89517 109.28513 0.00000 36.09549 40.92797 DYNA EXTERN> -173.06483 -1184.09662 0.00000 -149.15921 0.00000 DYNA PRESS> 0.00000 -60.67792 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 -994.11091 235.98066 -1230.09156 285.80233 DYNA PROP> 22.20994 -992.40922 243.71837 1.70169 390.33471 DYNA INTERN> 85.87260 120.77990 0.00000 40.37332 35.56457 DYNA EXTERN> -178.65198 -1183.56492 0.00000 -150.46505 0.00000 DYNA PRESS> 0.00000 -260.22314 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 -994.50509 243.93339 -1238.43848 295.43409 DYNA PROP> 21.76201 -992.18965 251.15828 2.31544 129.29555 DYNA INTERN> 78.60099 111.34863 0.00000 37.91322 27.78259 DYNA EXTERN> -183.65852 -1162.11960 0.00000 -148.30579 0.00000 DYNA PRESS> 0.00000 -86.19704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.50509 243.93339 -1238.43848 295.43409 DYNA PROP> 21.76201 -992.52563 251.15828 1.97946 129.29555 DYNA INTERN> 78.60099 111.34863 0.00000 37.91322 27.78259 DYNA EXTERN> -183.65852 -1162.11960 0.00000 -148.30579 0.00000 DYNA PRESS> 0.00000 -86.19704 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 -994.31398 240.16512 -1234.47910 290.87024 DYNA PROP> 21.88675 -992.21062 247.70424 2.10336 -104.06487 DYNA INTERN> 84.19557 118.24824 0.00000 38.71707 27.11720 DYNA EXTERN> -166.32302 -1190.20944 0.00000 -146.22472 0.00000 DYNA PRESS> 0.00000 69.37658 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 -994.35806 240.35619 -1234.71425 291.10165 DYNA PROP> 21.56296 -992.31330 247.75727 2.04476 276.55407 DYNA INTERN> 77.41642 116.11393 0.00000 37.91541 40.92570 DYNA EXTERN> -166.26892 -1194.67048 0.00000 -146.14631 0.00000 DYNA PRESS> 0.00000 -184.36938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.35806 240.35619 -1234.71425 291.10165 DYNA PROP> 21.56296 -994.32146 247.75727 0.03661 276.55407 DYNA INTERN> 77.41642 116.11393 0.00000 37.91541 40.92570 DYNA EXTERN> -166.26892 -1194.67048 0.00000 -146.14631 0.00000 DYNA PRESS> 0.00000 -184.36938 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 -994.45181 243.11113 -1237.56294 294.43824 DYNA PROP> 22.05258 -992.23503 250.69346 2.21678 388.84210 DYNA INTERN> 80.63817 116.53311 0.00000 46.77268 31.12658 DYNA EXTERN> -174.05706 -1191.02149 0.00000 -147.55493 0.00000 DYNA PRESS> 0.00000 -259.22806 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 -994.72010 250.15665 -1244.87675 302.97124 DYNA PROP> 21.16413 -992.22530 257.08567 2.49480 376.54491 DYNA INTERN> 80.39135 103.92600 0.00000 34.97700 34.47451 DYNA EXTERN> -174.70812 -1180.38544 0.00000 -143.55205 0.00000 DYNA PRESS> 0.00000 -251.02994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.65434 245.06906 -1239.72340 296.80953 AVER PROP> 21.42506 -992.26051 252.24866 2.39383 256.55400 AVER INTERN> 80.44741 109.96560 0.00000 41.47620 34.81217 AVER EXTERN> -175.01756 -1182.62664 0.00000 -148.78059 0.00000 AVER PRESS> 0.00000 -171.03600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1506.00000 0.36386 8.15454 8.37860 9.87617 FLUC PROP> 0.59721 0.06464 7.94014 0.39404 296.79054 FLUC INTERN> 5.96665 6.65556 0.00000 4.99343 4.04182 FLUC EXTERN> 7.24260 7.82181 0.00000 2.13906 0.00000 FLUC PRESS> 0.00000 197.86036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.79119702E-05 6.79119702E-05 E AT STEP 0 : -992.29450 -992.29450 CORR. COEFFICIENT : 0.30328307 0.30328307 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.72010 250.15665 -1244.87675 302.97124 DYNA PROP> 21.16413 -993.02209 257.08567 1.69801 376.54491 DYNA INTERN> 80.39135 103.92600 0.00000 34.97700 34.47451 DYNA EXTERN> -174.70812 -1180.38544 0.00000 -143.55205 0.00000 DYNA PRESS> 0.00000 -251.02994 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 -994.71395 235.84654 -1230.56049 285.63990 DYNA PROP> 20.84628 -992.27117 242.71288 2.44279 673.44257 DYNA INTERN> 80.70685 117.01823 0.00000 44.32604 32.68812 DYNA EXTERN> -172.98699 -1187.06009 0.00000 -145.25266 0.00000 DYNA PRESS> 0.00000 -448.96171 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 -994.64319 237.75941 -1232.40260 287.95662 DYNA PROP> 20.91651 -992.21440 244.59642 2.42879 377.95625 DYNA INTERN> 82.90269 120.67837 0.00000 41.03839 31.12988 DYNA EXTERN> -176.49651 -1184.92847 0.00000 -146.72694 0.00000 DYNA PRESS> 0.00000 -251.97084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.64319 237.75941 -1232.40260 287.95662 DYNA PROP> 20.91651 -992.12417 244.59642 2.51902 377.95625 DYNA INTERN> 82.90269 120.67837 0.00000 41.03839 31.12988 DYNA EXTERN> -176.49651 -1184.92847 0.00000 -146.72694 0.00000 DYNA PRESS> 0.00000 -251.97084 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 -994.39383 238.75038 -1233.14421 289.15681 DYNA PROP> 21.38979 -992.25057 245.97404 2.14326 592.01131 DYNA INTERN> 81.10963 109.73141 0.00000 43.32949 43.57685 DYNA EXTERN> -176.47713 -1186.13677 0.00000 -148.27769 0.00000 DYNA PRESS> 0.00000 -394.67421 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 -995.22675 251.39967 -1246.62642 304.47670 DYNA PROP> 20.09994 -992.29884 257.81034 2.92791 -324.49310 DYNA INTERN> 77.66528 100.86791 0.00000 37.21216 38.99631 DYNA EXTERN> -168.28663 -1185.30683 0.00000 -147.77461 0.00000 DYNA PRESS> 0.00000 216.32873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.22675 251.39967 -1246.62642 304.47670 DYNA PROP> 20.09994 -993.74121 257.81034 1.48554 -324.49310 DYNA INTERN> 77.66528 100.86791 0.00000 37.21216 38.99631 DYNA EXTERN> -168.28663 -1185.30683 0.00000 -147.77461 0.00000 DYNA PRESS> 0.00000 216.32873 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 -995.34464 249.67048 -1245.01512 302.38243 DYNA PROP> 19.91083 -992.25714 256.11936 3.08750 556.84105 DYNA INTERN> 67.25570 122.29349 0.00000 38.07404 38.07715 DYNA EXTERN> -176.81942 -1183.79441 0.00000 -150.10168 0.00000 DYNA PRESS> 0.00000 -371.22736 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 -994.55034 250.15952 -1244.70986 302.97472 DYNA PROP> 21.28427 -992.30830 257.17550 2.24203 -13.36781 DYNA INTERN> 70.53151 117.13781 0.00000 43.48376 32.16086 DYNA EXTERN> -173.59766 -1186.49469 0.00000 -147.93143 0.00000 DYNA PRESS> 0.00000 8.91187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.55034 250.15952 -1244.70986 302.97472 DYNA PROP> 21.28427 -993.27057 257.17550 1.27977 -13.36781 DYNA INTERN> 70.53151 117.13781 0.00000 43.48376 32.16086 DYNA EXTERN> -173.59766 -1186.49469 0.00000 -147.93143 0.00000 DYNA PRESS> 0.00000 8.91187 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 -995.44737 255.27061 -1250.71798 309.16490 DYNA PROP> 20.43564 -992.30425 261.53070 3.14312 395.90391 DYNA INTERN> 82.70604 94.12049 0.00000 42.97900 36.44252 DYNA EXTERN> -173.37171 -1182.55927 0.00000 -151.03506 0.00000 DYNA PRESS> 0.00000 -263.93594 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 -994.21524 230.64873 -1224.86397 279.34470 DYNA PROP> 21.63338 -992.32208 238.08184 1.89316 372.84305 DYNA INTERN> 82.96380 110.54781 0.00000 55.19333 35.74555 DYNA EXTERN> -171.76663 -1187.96863 0.00000 -149.57921 0.00000 DYNA PRESS> 0.00000 -248.56203 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> 753800 1507.60000 -994.21524 230.64873 -1224.86397 279.34470 DYNA PROP> 21.63338 -990.59624 238.08184 3.61900 372.84305 DYNA INTERN> 82.96380 110.54781 0.00000 55.19333 35.74555 DYNA EXTERN> -171.76663 -1187.96863 0.00000 -149.57921 0.00000 DYNA PRESS> 0.00000 -248.56203 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 -994.24313 244.17997 -1238.42310 295.73273 DYNA PROP> 21.45703 -992.25821 251.62886 1.98492 311.24428 DYNA INTERN> 79.56358 104.54135 0.00000 44.53897 36.95955 DYNA EXTERN> -175.74219 -1181.35608 0.00000 -146.92828 0.00000 DYNA PRESS> 0.00000 -207.49618 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 -994.17108 227.94319 -1222.11426 276.06794 DYNA PROP> 20.98650 -992.21168 235.17612 1.95940 67.61614 DYNA INTERN> 74.31976 130.60185 0.00000 37.94228 44.19505 DYNA EXTERN> -187.16524 -1175.00941 0.00000 -146.99856 0.00000 DYNA PRESS> 0.00000 -45.07743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.60695 245.73541 -1240.34236 297.61657 AVER PROP> 21.07099 -992.28087 252.71416 2.32608 254.41362 AVER INTERN> 79.38034 112.51632 0.00000 41.40025 36.38141 AVER EXTERN> -176.98887 -1185.21659 0.00000 -147.81523 0.00000 AVER PRESS> 0.00000 -169.60908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1508.00000 0.41120 8.64823 8.91457 10.47410 FLUC PROP> 0.65855 0.06746 8.38528 0.44587 287.44258 FLUC INTERN> 6.07941 7.36907 0.00000 4.14635 4.10337 FLUC EXTERN> 6.55780 5.56604 0.00000 2.08255 0.00000 FLUC PRESS> 0.00000 191.62838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.38650974E-06 -8.38650974E-06 E AT STEP 0 : -992.27668 -992.27668 CORR. COEFFICIENT : -3.58875398E-02 -3.58875398E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.17108 227.94319 -1222.11426 276.06794 DYNA PROP> 20.98650 -992.03273 235.17612 2.13835 67.61614 DYNA INTERN> 74.31976 130.60185 0.00000 37.94228 44.19505 DYNA EXTERN> -187.16524 -1175.00941 0.00000 -146.99856 0.00000 DYNA PRESS> 0.00000 -45.07743 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 -994.04797 236.42056 -1230.46852 286.33510 DYNA PROP> 21.02688 -992.34765 243.59511 1.70031 164.86490 DYNA INTERN> 78.35215 114.05191 0.00000 41.68676 37.44301 DYNA EXTERN> -176.36170 -1178.04432 0.00000 -147.59633 0.00000 DYNA PRESS> 0.00000 -109.90994 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 -994.44943 238.97763 -1233.42706 289.43204 DYNA PROP> 20.77633 -992.13899 245.66520 2.31044 -45.38206 DYNA INTERN> 78.79094 112.26583 0.00000 41.91719 33.67484 DYNA EXTERN> -173.13532 -1180.39016 0.00000 -146.55038 0.00000 DYNA PRESS> 0.00000 30.25471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44943 238.97763 -1233.42706 289.43204 DYNA PROP> 20.77633 -991.16450 245.66520 3.28493 -45.38206 DYNA INTERN> 78.79094 112.26583 0.00000 41.91719 33.67484 DYNA EXTERN> -173.13532 -1180.39016 0.00000 -146.55038 0.00000 DYNA PRESS> 0.00000 30.25471 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 -995.04623 252.47469 -1247.52092 305.77869 DYNA PROP> 20.23259 -992.25381 258.57294 2.79242 205.50534 DYNA INTERN> 68.66350 118.21917 0.00000 39.34953 41.63318 DYNA EXTERN> -186.98899 -1181.95299 0.00000 -146.44430 0.00000 DYNA PRESS> 0.00000 -137.00356 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 -993.91693 248.05336 -1241.97030 300.42390 DYNA PROP> 21.14252 -992.25214 254.96293 1.66480 651.25252 DYNA INTERN> 88.28394 109.30263 0.00000 35.37042 38.37048 DYNA EXTERN> -189.25288 -1175.84861 0.00000 -148.19628 0.00000 DYNA PRESS> 0.00000 -434.16835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.91693 248.05336 -1241.97030 300.42390 DYNA PROP> 21.14252 -990.45184 254.96293 3.46509 651.25252 DYNA INTERN> 88.28394 109.30263 0.00000 35.37042 38.37048 DYNA EXTERN> -189.25288 -1175.84861 0.00000 -148.19628 0.00000 DYNA PRESS> 0.00000 -434.16835 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 -994.87399 248.47504 -1243.34903 300.93460 DYNA PROP> 19.93243 -992.17229 254.50655 2.70170 292.00894 DYNA INTERN> 73.31253 107.56601 0.00000 43.39500 39.32757 DYNA EXTERN> -178.04599 -1176.75307 0.00000 -152.15109 0.00000 DYNA PRESS> 0.00000 -194.67262 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 -994.81925 257.36816 -1252.18741 311.70530 DYNA PROP> 20.17229 -992.28399 263.63857 2.53526 138.35315 DYNA INTERN> 73.51200 110.80277 0.00000 48.24938 36.78430 DYNA EXTERN> -178.48169 -1187.01999 0.00000 -156.03419 0.00000 DYNA PRESS> 0.00000 -92.23543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.81925 257.36816 -1252.18741 311.70530 DYNA PROP> 20.17229 -993.21320 263.63857 1.60605 138.35315 DYNA INTERN> 73.51200 110.80277 0.00000 48.24938 36.78430 DYNA EXTERN> -178.48169 -1187.01999 0.00000 -156.03419 0.00000 DYNA PRESS> 0.00000 -92.23543 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 -994.17707 226.69786 -1220.87493 274.55969 DYNA PROP> 21.14677 -992.31879 233.57956 1.85828 412.32642 DYNA INTERN> 83.77825 110.10051 0.00000 52.06209 45.98253 DYNA EXTERN> -183.70858 -1173.48555 0.00000 -155.60418 0.00000 DYNA PRESS> 0.00000 -274.88428 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 -994.76374 248.74544 -1243.50918 301.26209 DYNA PROP> 20.39702 -992.19090 255.03235 2.57285 231.18900 DYNA INTERN> 85.56240 112.16639 0.00000 46.37391 28.13960 DYNA EXTERN> -175.65595 -1187.62602 0.00000 -152.46952 0.00000 DYNA PRESS> 0.00000 -154.12600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.76374 248.74544 -1243.50918 301.26209 DYNA PROP> 20.39702 -994.52886 255.03235 0.23488 231.18900 DYNA INTERN> 85.56240 112.16639 0.00000 46.37391 28.13960 DYNA EXTERN> -175.65595 -1187.62602 0.00000 -152.46952 0.00000 DYNA PRESS> 0.00000 -154.12600 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 -994.66571 251.08045 -1245.74615 304.09008 DYNA PROP> 20.49806 -992.28800 257.41412 2.37771 61.41550 DYNA INTERN> 74.41730 102.11395 0.00000 45.03513 37.26610 DYNA EXTERN> -169.45619 -1182.59400 0.00000 -152.52845 0.00000 DYNA PRESS> 0.00000 -40.94367 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 -994.27466 245.71111 -1239.98577 297.58713 DYNA PROP> 20.95790 -992.31106 252.53781 1.96360 356.93453 DYNA INTERN> 84.15645 105.98470 0.00000 46.34291 31.77487 DYNA EXTERN> -180.76748 -1174.57551 0.00000 -152.90172 0.00000 DYNA PRESS> 0.00000 -237.95635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.46118 245.08097 -1239.54214 296.82395 AVER PROP> 20.61247 -992.25138 251.70702 2.20979 244.45887 AVER INTERN> 78.21603 113.23430 0.00000 41.32695 36.72438 AVER EXTERN> -178.68066 -1179.63252 0.00000 -150.73064 0.00000 AVER PRESS> 0.00000 -162.97258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1510.00000 0.34772 8.49451 8.70537 10.28793 FLUC PROP> 0.62403 0.06669 8.28541 0.37583 274.30349 FLUC INTERN> 6.30049 7.18862 0.00000 4.70768 4.32570 FLUC EXTERN> 7.44411 5.85795 0.00000 3.71045 0.00000 FLUC PRESS> 0.00000 182.86899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41676608E-04 -1.41676608E-04 E AT STEP 0 : -992.18048 -992.18048 CORR. COEFFICIENT : -0.61330210 -0.61330210 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.27466 245.71111 -1239.98577 297.58713 DYNA PROP> 20.95790 -989.45116 252.53781 4.82350 356.93453 DYNA INTERN> 84.15645 105.98470 0.00000 46.34291 31.77487 DYNA EXTERN> -180.76748 -1174.57551 0.00000 -152.90172 0.00000 DYNA PRESS> 0.00000 -237.95635 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 -994.70871 242.02611 -1236.73482 293.12413 DYNA PROP> 20.42871 -992.28772 248.48364 2.42100 4.17238 DYNA INTERN> 85.02887 109.06082 0.00000 40.37193 38.04672 DYNA EXTERN> -178.10875 -1178.67836 0.00000 -152.45606 0.00000 DYNA PRESS> 0.00000 -2.78159 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 -994.73045 257.06507 -1251.79552 311.33822 DYNA PROP> 20.50934 -992.15500 263.62260 2.57544 109.73061 DYNA INTERN> 77.20037 105.33774 0.00000 35.85520 36.64066 DYNA EXTERN> -176.39036 -1183.03084 0.00000 -147.40829 0.00000 DYNA PRESS> 0.00000 -73.15374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.73045 257.06507 -1251.79552 311.33822 DYNA PROP> 20.50934 -992.03133 263.62260 2.69911 109.73061 DYNA INTERN> 77.20037 105.33774 0.00000 35.85520 36.64066 DYNA EXTERN> -176.39036 -1183.03084 0.00000 -147.40829 0.00000 DYNA PRESS> 0.00000 -73.15374 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 -994.82955 241.72096 -1236.55051 292.75456 DYNA PROP> 19.91584 -992.12103 248.11868 2.70852 851.87599 DYNA INTERN> 77.53844 114.56736 0.00000 45.18112 32.88778 DYNA EXTERN> -168.17030 -1190.50479 0.00000 -148.05011 0.00000 DYNA PRESS> 0.00000 -567.91733 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 -994.88256 250.47457 -1245.35712 303.35628 DYNA PROP> 20.03967 -992.09559 256.59526 2.78697 -187.51822 DYNA INTERN> 73.97788 106.39053 0.00000 45.38276 30.17404 DYNA EXTERN> -170.07856 -1184.54527 0.00000 -146.65849 0.00000 DYNA PRESS> 0.00000 125.01215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.88256 250.47457 -1245.35712 303.35628 DYNA PROP> 20.03967 -990.70596 256.59526 4.17660 -187.51822 DYNA INTERN> 73.97788 106.39053 0.00000 45.38276 30.17404 DYNA EXTERN> -170.07856 -1184.54527 0.00000 -146.65849 0.00000 DYNA PRESS> 0.00000 125.01215 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 -994.32761 236.77731 -1231.10493 286.76718 DYNA PROP> 20.72186 -992.27107 243.61003 2.05654 -73.25782 DYNA INTERN> 82.45400 121.83854 0.00000 44.44190 39.34931 DYNA EXTERN> -186.72662 -1183.41810 0.00000 -149.04395 0.00000 DYNA PRESS> 0.00000 48.83854 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 -994.41146 241.59664 -1236.00811 292.60400 DYNA PROP> 20.17317 -992.30482 248.37550 2.10665 371.33897 DYNA INTERN> 65.28488 116.43483 0.00000 35.33825 40.04242 DYNA EXTERN> -174.82158 -1165.00117 0.00000 -153.28573 0.00000 DYNA PRESS> 0.00000 -247.55931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.41146 241.59664 -1236.00811 292.60400 DYNA PROP> 20.17317 -990.67224 248.37550 3.73923 371.33897 DYNA INTERN> 65.28488 116.43483 0.00000 35.33825 40.04242 DYNA EXTERN> -174.82158 -1165.00117 0.00000 -153.28573 0.00000 DYNA PRESS> 0.00000 -247.55931 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 -994.40364 246.97780 -1241.38144 299.12125 DYNA PROP> 21.03589 -992.26959 253.61218 2.13405 397.97661 DYNA INTERN> 82.82279 103.02962 0.00000 37.43580 38.58382 DYNA EXTERN> -177.20064 -1172.60472 0.00000 -153.44810 0.00000 DYNA PRESS> 0.00000 -265.31774 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 -994.62550 260.91390 -1255.53940 315.99963 DYNA PROP> 19.81886 -992.21900 267.11855 2.40650 243.65486 DYNA INTERN> 74.94177 100.62611 0.00000 47.72809 35.08192 DYNA EXTERN> -170.42722 -1190.91453 0.00000 -152.57553 0.00000 DYNA PRESS> 0.00000 -162.43658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62550 260.91390 -1255.53940 315.99963 DYNA PROP> 19.81886 -993.46749 267.11855 1.15801 243.65486 DYNA INTERN> 74.94177 100.62611 0.00000 47.72809 35.08192 DYNA EXTERN> -170.42722 -1190.91453 0.00000 -152.57553 0.00000 DYNA PRESS> 0.00000 -162.43658 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 -994.28733 238.40734 -1232.69466 288.74135 DYNA PROP> 20.08433 -992.16505 244.85514 2.12227 412.10288 DYNA INTERN> 70.15923 124.14313 0.00000 35.59331 35.18450 DYNA EXTERN> -163.03568 -1181.35478 0.00000 -153.38436 0.00000 DYNA PRESS> 0.00000 -274.73525 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 -994.47063 242.78907 -1237.25969 294.04817 DYNA PROP> 20.20402 -992.19571 249.09070 2.27492 246.55773 DYNA INTERN> 78.00747 109.91543 0.00000 41.38299 31.23718 DYNA EXTERN> -179.88563 -1166.62487 0.00000 -151.29225 0.00000 DYNA PRESS> 0.00000 -164.37182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.43656 244.64626 -1239.08282 296.29747 AVER PROP> 20.52378 -992.23011 251.26954 2.20645 263.43301 AVER INTERN> 77.75392 111.69902 0.00000 41.29030 35.36829 AVER EXTERN> -175.99489 -1178.35310 0.00000 -150.84635 0.00000 AVER PRESS> 0.00000 -175.62201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1512.00000 0.33627 8.35255 8.54834 10.11599 FLUC PROP> 0.58921 0.06913 8.14887 0.35875 288.74488 FLUC INTERN> 6.10168 7.02388 0.00000 4.55426 4.34066 FLUC EXTERN> 6.50710 6.78137 0.00000 2.56986 0.00000 FLUC PRESS> 0.00000 192.49658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.01551561E-04 1.01551561E-04 E AT STEP 0 : -992.28094 -992.28094 CORR. COEFFICIENT : 0.42406421 0.42406421 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47063 242.78907 -1237.25969 294.04817 DYNA PROP> 20.20402 -994.47744 249.09070 -0.00681 246.55773 DYNA INTERN> 78.00747 109.91543 0.00000 41.38299 31.23718 DYNA EXTERN> -179.88563 -1166.62487 0.00000 -151.29225 0.00000 DYNA PRESS> 0.00000 -164.37182 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 -994.36078 239.63607 -1233.99685 290.22950 DYNA PROP> 19.86841 -992.17286 245.87885 2.18792 -350.12532 DYNA INTERN> 70.25425 124.17136 0.00000 44.54511 30.72700 DYNA EXTERN> -181.77360 -1172.39153 0.00000 -149.52945 0.00000 DYNA PRESS> 0.00000 233.41688 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 -994.14089 250.26093 -1244.40182 303.09754 DYNA PROP> 20.57445 -992.20149 256.93202 1.93940 92.01460 DYNA INTERN> 73.41054 117.39048 0.00000 37.94057 39.29294 DYNA EXTERN> -178.56227 -1183.32549 0.00000 -150.54858 0.00000 DYNA PRESS> 0.00000 -61.34307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.14089 250.26093 -1244.40182 303.09754 DYNA PROP> 20.57445 -990.07095 256.93202 4.06994 92.01460 DYNA INTERN> 73.41054 117.39048 0.00000 37.94057 39.29294 DYNA EXTERN> -178.56227 -1183.32549 0.00000 -150.54858 0.00000 DYNA PRESS> 0.00000 -61.34307 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 -994.03476 250.30977 -1244.34454 303.15670 DYNA PROP> 20.95756 -992.24989 257.12407 1.78487 451.95443 DYNA INTERN> 85.77624 117.40305 0.00000 32.56359 45.62917 DYNA EXTERN> -188.25270 -1184.46813 0.00000 -152.99576 0.00000 DYNA PRESS> 0.00000 -301.30295 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 -994.71786 235.46964 -1230.18750 285.18342 DYNA PROP> 20.31694 -992.27573 241.75600 2.44213 247.19551 DYNA INTERN> 79.60150 109.78244 0.00000 45.02450 38.25620 DYNA EXTERN> -173.28074 -1172.99362 0.00000 -156.57778 0.00000 DYNA PRESS> 0.00000 -164.79701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.71786 235.46964 -1230.18750 285.18342 DYNA PROP> 20.31694 -990.86118 241.75600 3.85668 247.19551 DYNA INTERN> 79.60150 109.78244 0.00000 45.02450 38.25620 DYNA EXTERN> -173.28074 -1172.99362 0.00000 -156.57778 0.00000 DYNA PRESS> 0.00000 -164.79701 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 -994.04366 231.60119 -1225.64485 280.49824 DYNA PROP> 21.00898 -992.32661 238.45502 1.71704 -13.28375 DYNA INTERN> 83.19391 108.45292 0.00000 47.01327 39.09342 DYNA EXTERN> -175.29959 -1173.21477 0.00000 -154.88401 0.00000 DYNA PRESS> 0.00000 8.85583 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 -994.62706 252.99956 -1247.62662 306.41437 DYNA PROP> 20.44233 -992.18797 259.28656 2.43910 36.26147 DYNA INTERN> 82.77892 108.44294 0.00000 37.49886 35.04073 DYNA EXTERN> -180.16436 -1178.74010 0.00000 -152.48361 0.00000 DYNA PRESS> 0.00000 -24.17432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.62706 252.99956 -1247.62662 306.41437 DYNA PROP> 20.44233 -991.36426 259.28656 3.26281 36.26147 DYNA INTERN> 82.77892 108.44294 0.00000 37.49886 35.04073 DYNA EXTERN> -180.16436 -1178.74010 0.00000 -152.48361 0.00000 DYNA PRESS> 0.00000 -24.17432 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 -993.92200 242.23140 -1236.15340 293.37277 DYNA PROP> 21.20473 -992.15475 249.14993 1.76725 192.32860 DYNA INTERN> 78.63160 113.36997 0.00000 41.14529 44.29548 DYNA EXTERN> -194.22035 -1172.89379 0.00000 -146.48160 0.00000 DYNA PRESS> 0.00000 -128.21906 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 -994.15305 250.43164 -1244.58469 303.30430 DYNA PROP> 20.61534 -992.03091 256.98468 2.12214 -219.55429 DYNA INTERN> 75.68148 103.42537 0.00000 40.87370 38.05296 DYNA EXTERN> -185.99015 -1173.42816 0.00000 -143.19989 0.00000 DYNA PRESS> 0.00000 146.36952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.15305 250.43164 -1244.58469 303.30430 DYNA PROP> 20.61534 -992.99449 256.98468 1.15856 -219.55429 DYNA INTERN> 75.68148 103.42537 0.00000 40.87370 38.05296 DYNA EXTERN> -185.99015 -1173.42816 0.00000 -143.19989 0.00000 DYNA PRESS> 0.00000 146.36952 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 -994.24941 242.67773 -1236.92713 293.91333 DYNA PROP> 20.79640 -992.06849 249.21851 2.18092 240.58669 DYNA INTERN> 84.61921 110.82841 0.00000 41.14788 44.48914 DYNA EXTERN> -179.51152 -1194.05301 0.00000 -144.44723 0.00000 DYNA PRESS> 0.00000 -160.39112 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 -994.38335 248.85850 -1243.24185 301.39902 DYNA PROP> 19.87498 -992.06113 255.00732 2.32222 245.74471 DYNA INTERN> 70.17705 115.66429 0.00000 44.57353 41.70654 DYNA EXTERN> -177.83061 -1190.20870 0.00000 -147.32396 0.00000 DYNA PRESS> 0.00000 -163.82981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.33104 246.43967 -1240.77072 298.46952 AVER PROP> 20.31988 -992.17507 252.90451 2.15597 232.43651 AVER INTERN> 76.13922 112.03789 0.00000 41.27241 37.81922 AVER EXTERN> -179.45679 -1178.71325 0.00000 -149.86942 0.00000 AVER PRESS> 0.00000 -154.95768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1514.00000 0.32085 9.43005 9.59029 11.42098 FLUC PROP> 0.54146 0.10089 9.26355 0.33320 263.33110 FLUC INTERN> 5.74078 6.95542 0.00000 4.99665 4.47690 FLUC EXTERN> 6.09788 8.61197 0.00000 4.34952 0.00000 FLUC PRESS> 0.00000 175.55406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21910842E-04 2.21910842E-04 E AT STEP 0 : -992.28614 -992.28614 CORR. COEFFICIENT : 0.63493134 0.63493134 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38335 248.85850 -1243.24185 301.39902 DYNA PROP> 19.87498 -991.41562 255.00732 2.96773 245.74471 DYNA INTERN> 70.17705 115.66429 0.00000 44.57353 41.70654 DYNA EXTERN> -177.83061 -1190.20870 0.00000 -147.32396 0.00000 DYNA PRESS> 0.00000 -163.82981 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 -994.60345 237.61211 -1232.21556 287.77822 DYNA PROP> 19.84291 -992.18891 243.89506 2.41455 120.73938 DYNA INTERN> 75.05059 106.84240 0.00000 44.20235 40.71253 DYNA EXTERN> -170.37971 -1177.79477 0.00000 -150.84894 0.00000 DYNA PRESS> 0.00000 -80.49292 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 -994.84748 242.94445 -1237.79193 294.23636 DYNA PROP> 19.44115 -992.18425 249.01415 2.66323 374.74104 DYNA INTERN> 74.39170 122.06636 0.00000 41.90289 33.34621 DYNA EXTERN> -185.28980 -1172.68653 0.00000 -151.52276 0.00000 DYNA PRESS> 0.00000 -249.82736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.84748 242.94445 -1237.79193 294.23636 DYNA PROP> 19.44115 -992.52743 249.01415 2.32006 374.74104 DYNA INTERN> 74.39170 122.06636 0.00000 41.90289 33.34621 DYNA EXTERN> -185.28980 -1172.68653 0.00000 -151.52276 0.00000 DYNA PRESS> 0.00000 -249.82736 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 -994.03534 237.77966 -1231.81500 287.98115 DYNA PROP> 21.10868 -992.24778 244.71582 1.78756 564.06804 DYNA INTERN> 85.84775 115.82288 0.00000 38.44693 39.57879 DYNA EXTERN> -181.79609 -1179.48879 0.00000 -150.22646 0.00000 DYNA PRESS> 0.00000 -376.04536 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 -995.19466 259.28225 -1254.47692 314.02350 DYNA PROP> 19.06335 -992.02929 264.99478 3.16537 345.89399 DYNA INTERN> 61.12954 107.63667 0.00000 39.84496 47.13992 DYNA EXTERN> -178.74025 -1183.04595 0.00000 -148.44182 0.00000 DYNA PRESS> 0.00000 -230.59599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.19466 259.28225 -1254.47692 314.02350 DYNA PROP> 19.06335 -991.73997 264.99478 3.45469 345.89399 DYNA INTERN> 61.12954 107.63667 0.00000 39.84496 47.13992 DYNA EXTERN> -178.74025 -1183.04595 0.00000 -148.44182 0.00000 DYNA PRESS> 0.00000 -230.59599 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 -994.14703 242.29088 -1236.43791 293.44481 DYNA PROP> 21.20403 -992.12174 249.20983 2.02530 -114.60625 DYNA INTERN> 74.00470 110.11145 0.00000 40.74035 42.23952 DYNA EXTERN> -166.61840 -1190.71076 0.00000 -146.20477 0.00000 DYNA PRESS> 0.00000 76.40417 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 -994.36994 242.41182 -1236.78176 293.59128 DYNA PROP> 20.81908 -992.04399 248.99389 2.32595 109.89521 DYNA INTERN> 71.87973 103.04686 0.00000 51.17439 45.93191 DYNA EXTERN> -178.99572 -1182.81429 0.00000 -147.00462 0.00000 DYNA PRESS> 0.00000 -73.26347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36994 242.41182 -1236.78176 293.59128 DYNA PROP> 20.81908 -991.87415 248.99389 2.49579 109.89521 DYNA INTERN> 71.87973 103.04686 0.00000 51.17439 45.93191 DYNA EXTERN> -178.99572 -1182.81429 0.00000 -147.00462 0.00000 DYNA PRESS> 0.00000 -73.26347 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 -993.78176 246.64454 -1240.42630 298.71764 DYNA PROP> 21.88401 -992.08608 253.98013 1.69568 75.65198 DYNA INTERN> 79.42012 104.35746 0.00000 45.60845 40.29425 DYNA EXTERN> -173.15343 -1191.34140 0.00000 -145.61176 0.00000 DYNA PRESS> 0.00000 -50.43465 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 -994.51968 249.65401 -1244.17370 302.36249 DYNA PROP> 20.87193 -992.12112 256.34636 2.39856 400.79163 DYNA INTERN> 81.77137 113.11640 0.00000 36.42089 37.45531 DYNA EXTERN> -193.97180 -1171.19811 0.00000 -147.76775 0.00000 DYNA PRESS> 0.00000 -267.19442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.51968 249.65401 -1244.17370 302.36249 DYNA PROP> 20.87193 -993.29411 256.34636 1.22557 400.79163 DYNA INTERN> 81.77137 113.11640 0.00000 36.42089 37.45531 DYNA EXTERN> -193.97180 -1171.19811 0.00000 -147.76775 0.00000 DYNA PRESS> 0.00000 -267.19442 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 -993.42060 229.45914 -1222.87973 277.90395 DYNA PROP> 22.32348 -992.33352 237.35851 1.08708 351.16816 DYNA INTERN> 87.34051 117.47533 0.00000 36.63026 43.58176 DYNA EXTERN> -171.28568 -1183.64768 0.00000 -152.97423 0.00000 DYNA PRESS> 0.00000 -234.11211 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 -994.64279 242.39108 -1237.03388 293.56617 DYNA PROP> 20.79597 -992.22716 249.12106 2.41564 335.69947 DYNA INTERN> 82.79907 111.14102 0.00000 44.45859 40.39000 DYNA EXTERN> -178.78881 -1180.82937 0.00000 -156.20438 0.00000 DYNA PRESS> 0.00000 -223.79965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.36937 245.29707 -1239.66643 297.08568 AVER PROP> 20.68301 -992.14684 251.96685 2.22253 262.36410 AVER INTERN> 77.76287 109.53718 0.00000 40.54387 39.05236 AVER EXTERN> -176.32029 -1181.16912 0.00000 -149.07330 0.00000 AVER PRESS> 0.00000 -174.90940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1516.00000 0.40876 8.59620 8.84766 10.41109 FLUC PROP> 0.73388 0.07857 8.38690 0.44406 222.41724 FLUC INTERN> 6.26006 7.00123 0.00000 4.88108 4.66132 FLUC EXTERN> 6.42026 7.03924 0.00000 2.74802 0.00000 FLUC PRESS> 0.00000 148.27816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.15056132E-05 8.15056132E-05 E AT STEP 0 : -992.18763 -992.18763 CORR. COEFFICIENT : 0.29945747 0.29945747 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.64279 242.39108 -1237.03388 293.56617 DYNA PROP> 20.79597 -993.35137 249.12106 1.29142 335.69947 DYNA INTERN> 82.79907 111.14102 0.00000 44.45859 40.39000 DYNA EXTERN> -178.78881 -1180.82937 0.00000 -156.20438 0.00000 DYNA PRESS> 0.00000 -223.79965 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 -994.33038 256.42720 -1250.75758 310.56567 DYNA PROP> 21.40865 -992.20550 263.53198 2.12487 29.80350 DYNA INTERN> 77.69091 108.11586 0.00000 39.98134 29.83365 DYNA EXTERN> -169.29801 -1181.96578 0.00000 -155.11556 0.00000 DYNA PRESS> 0.00000 -19.86900 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 -994.65155 240.22440 -1234.87594 290.94203 DYNA PROP> 20.77710 -991.95391 247.00354 2.69764 749.32557 DYNA INTERN> 83.13202 101.86695 0.00000 46.44786 41.62074 DYNA EXTERN> -180.47703 -1173.31061 0.00000 -154.15588 0.00000 DYNA PRESS> 0.00000 -499.55038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.65155 240.22440 -1234.87594 290.94203 DYNA PROP> 20.77710 -991.60850 247.00354 3.04305 749.32557 DYNA INTERN> 83.13202 101.86695 0.00000 46.44786 41.62074 DYNA EXTERN> -180.47703 -1173.31061 0.00000 -154.15588 0.00000 DYNA PRESS> 0.00000 -499.55038 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 -994.44762 243.83180 -1238.27942 295.31106 DYNA PROP> 21.59008 -991.92122 250.90143 2.52640 65.56052 DYNA INTERN> 81.13634 99.09813 0.00000 49.57314 43.50838 DYNA EXTERN> -179.23278 -1178.93656 0.00000 -153.42606 0.00000 DYNA PRESS> 0.00000 -43.70701 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 -994.44898 243.91422 -1238.36320 295.41088 DYNA PROP> 21.78344 -992.08937 251.19327 2.35961 234.43952 DYNA INTERN> 78.75008 105.07380 0.00000 41.14268 37.87791 DYNA EXTERN> -160.95642 -1185.94252 0.00000 -154.30873 0.00000 DYNA PRESS> 0.00000 -156.29301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.44898 243.91422 -1238.36320 295.41088 DYNA PROP> 21.78344 -990.61424 251.19327 3.83474 234.43952 DYNA INTERN> 78.75008 105.07380 0.00000 41.14268 37.87791 DYNA EXTERN> -160.95642 -1185.94252 0.00000 -154.30873 0.00000 DYNA PRESS> 0.00000 -156.29301 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 -994.52162 239.69847 -1234.22010 290.30508 DYNA PROP> 20.87571 -992.00583 246.55547 2.51579 -336.72245 DYNA INTERN> 77.70383 110.18649 0.00000 37.37702 44.01576 DYNA EXTERN> -172.08378 -1178.30057 0.00000 -153.11884 0.00000 DYNA PRESS> 0.00000 224.48163 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 -994.56647 252.34382 -1246.91029 305.62019 DYNA PROP> 21.15451 -992.14091 259.35182 2.42556 209.44875 DYNA INTERN> 80.79014 118.86819 0.00000 28.42606 33.58476 DYNA EXTERN> -173.24875 -1181.73230 0.00000 -153.59840 0.00000 DYNA PRESS> 0.00000 -139.63250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.56647 252.34382 -1246.91029 305.62019 DYNA PROP> 21.15451 -990.62976 259.35182 3.93671 209.44875 DYNA INTERN> 80.79014 118.86819 0.00000 28.42606 33.58476 DYNA EXTERN> -173.24875 -1181.73230 0.00000 -153.59840 0.00000 DYNA PRESS> 0.00000 -139.63250 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 -994.19203 234.74341 -1228.93543 284.30387 DYNA PROP> 22.43394 -992.16972 242.33303 2.02230 65.36982 DYNA INTERN> 93.06992 113.77780 0.00000 33.09867 36.24274 DYNA EXTERN> -157.26021 -1198.03650 0.00000 -149.82785 0.00000 DYNA PRESS> 0.00000 -43.57988 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 -994.34568 249.21463 -1243.56031 301.83034 DYNA PROP> 22.06309 -992.06847 256.47684 2.27721 -37.05404 DYNA INTERN> 84.06194 108.10694 0.00000 39.19301 38.99800 DYNA EXTERN> -183.39385 -1179.56328 0.00000 -150.96306 0.00000 DYNA PRESS> 0.00000 24.70270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.34568 249.21463 -1243.56031 301.83034 DYNA PROP> 22.06309 -990.29587 256.47684 4.04981 -37.05404 DYNA INTERN> 84.06194 108.10694 0.00000 39.19301 38.99800 DYNA EXTERN> -183.39385 -1179.56328 0.00000 -150.96306 0.00000 DYNA PRESS> 0.00000 24.70270 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 -994.38305 227.63820 -1222.02125 275.69856 DYNA PROP> 22.25153 -992.16655 235.11513 2.21650 273.81718 DYNA INTERN> 89.47408 110.55794 0.00000 35.23991 46.54407 DYNA EXTERN> -171.12484 -1181.23176 0.00000 -151.48064 0.00000 DYNA PRESS> 0.00000 -182.54479 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 -994.60269 245.51691 -1240.11960 297.35194 DYNA PROP> 21.98783 -992.17561 252.77258 2.42708 393.75920 DYNA INTERN> 80.13853 114.23578 0.00000 33.14006 40.99816 DYNA EXTERN> -177.11718 -1176.40327 0.00000 -155.11167 0.00000 DYNA PRESS> 0.00000 -262.50614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.48220 244.76821 -1239.25041 296.44517 AVER PROP> 21.49241 -992.10105 251.91204 2.38114 246.52879 AVER INTERN> 81.70969 110.35171 0.00000 38.79908 37.37906 AVER EXTERN> -174.41904 -1179.76265 0.00000 -153.30824 0.00000 AVER PRESS> 0.00000 -164.35252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1518.00000 0.35038 8.05136 8.27860 9.75121 FLUC PROP> 0.61855 0.07856 7.82488 0.37366 284.60782 FLUC INTERN> 6.07302 6.49283 0.00000 4.84862 4.42691 FLUC EXTERN> 6.64312 5.96733 0.00000 1.57953 0.00000 FLUC PRESS> 0.00000 189.73855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.87928245E-05 -6.87928245E-05 E AT STEP 0 : -992.06662 -992.06662 CORR. COEFFICIENT : -0.25279911 -0.25279911 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.60269 245.51691 -1240.11960 297.35194 DYNA PROP> 21.98783 -992.96504 252.77258 1.63765 393.75920 DYNA INTERN> 80.13853 114.23578 0.00000 33.14006 40.99816 DYNA EXTERN> -177.11718 -1176.40327 0.00000 -155.11167 0.00000 DYNA PRESS> 0.00000 -262.50614 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 -995.18793 265.77078 -1260.95871 321.88193 DYNA PROP> 20.66397 -992.20469 272.57899 2.98324 90.15662 DYNA INTERN> 74.06714 111.08618 0.00000 35.49914 28.56569 DYNA EXTERN> -179.29168 -1177.39314 0.00000 -153.49204 0.00000 DYNA PRESS> 0.00000 -60.10442 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 -994.28495 238.31699 -1232.60194 288.63193 DYNA PROP> 22.18413 -992.18567 245.84639 2.09928 583.91237 DYNA INTERN> 93.39623 102.77570 0.00000 44.09434 36.76240 DYNA EXTERN> -169.42225 -1188.46436 0.00000 -151.74400 0.00000 DYNA PRESS> 0.00000 -389.27491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.28495 238.31699 -1232.60194 288.63193 DYNA PROP> 22.18413 -992.31405 245.84639 1.97090 583.91237 DYNA INTERN> 93.39623 102.77570 0.00000 44.09434 36.76240 DYNA EXTERN> -169.42225 -1188.46436 0.00000 -151.74400 0.00000 DYNA PRESS> 0.00000 -389.27491 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 -994.32826 226.29382 -1220.62208 274.07035 DYNA PROP> 22.14736 -992.05261 233.79016 2.27565 464.34123 DYNA INTERN> 83.96134 124.53901 0.00000 40.80866 35.48675 DYNA EXTERN> -167.35684 -1187.99188 0.00000 -150.06914 0.00000 DYNA PRESS> 0.00000 -309.56082 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 -994.23182 239.56514 -1233.79696 290.14359 DYNA PROP> 21.90680 -991.98642 246.93845 2.24540 359.46222 DYNA INTERN> 96.62514 108.98910 0.00000 39.74369 34.40251 DYNA EXTERN> -169.68211 -1194.33759 0.00000 -149.53771 0.00000 DYNA PRESS> 0.00000 -239.64148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.23182 239.56514 -1233.79696 290.14359 DYNA PROP> 21.90680 -993.08058 246.93845 1.15124 359.46222 DYNA INTERN> 96.62514 108.98910 0.00000 39.74369 34.40251 DYNA EXTERN> -169.68211 -1194.33759 0.00000 -149.53771 0.00000 DYNA PRESS> 0.00000 -239.64148 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 -994.26234 243.00033 -1237.26267 294.30404 DYNA PROP> 21.89722 -992.10645 250.39810 2.15589 179.38194 DYNA INTERN> 86.58547 107.17495 0.00000 36.75064 36.31281 DYNA EXTERN> -185.77953 -1166.34005 0.00000 -151.96697 0.00000 DYNA PRESS> 0.00000 -119.58796 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 -993.97229 243.71970 -1237.69200 295.17529 DYNA PROP> 22.04741 -992.04617 251.27285 1.92613 91.19064 DYNA INTERN> 81.10212 104.77761 0.00000 47.49489 34.61865 DYNA EXTERN> -163.52378 -1197.16798 0.00000 -144.99352 0.00000 DYNA PRESS> 0.00000 -60.79376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.97229 243.71970 -1237.69200 295.17529 DYNA PROP> 22.04741 -992.16564 251.27285 1.80665 91.19064 DYNA INTERN> 81.10212 104.77761 0.00000 47.49489 34.61865 DYNA EXTERN> -163.52378 -1197.16798 0.00000 -144.99352 0.00000 DYNA PRESS> 0.00000 -60.79376 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 -994.38171 248.42937 -1242.81109 300.87930 DYNA PROP> 21.85305 -992.10870 255.63979 2.27301 608.76288 DYNA INTERN> 89.94486 98.45068 0.00000 40.78711 41.51414 DYNA EXTERN> -174.61380 -1191.81698 0.00000 -147.07709 0.00000 DYNA PRESS> 0.00000 -405.84192 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 -994.52249 251.78006 -1246.30255 304.93740 DYNA PROP> 21.25547 -992.19171 258.77098 2.33078 191.62364 DYNA INTERN> 81.74798 110.20987 0.00000 49.25832 31.54687 DYNA EXTERN> -179.35029 -1191.43399 0.00000 -148.28132 0.00000 DYNA PRESS> 0.00000 -127.74909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99238 OLD TEMPERATURE - 304.9374 NEW TEMPERATURE - 300.3060 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1556956 VELOCITY : 6.17224337E-14 -1.84775095E-14 1.04470624E-02 ANGULAR MOMENTUM : -108.89863 47.709780 1.16287816E-09 KINETIC ENERGY : 0.19193368 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58814 247.71442 -1246.30255 300.01339 DYNA PROP> 21.25547 -996.25720 254.70440 2.33094 191.15111 DYNA INTERN> 81.74798 110.20987 0.00000 49.25832 31.54687 DYNA EXTERN> -179.35029 -1191.43399 0.00000 -148.28132 0.00000 DYNA PRESS> 0.00000 -127.43407 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 -999.04862 245.93461 -1244.98324 297.85783 DYNA PROP> 20.44138 -996.31257 252.47332 2.73605 159.00615 DYNA INTERN> 77.02430 104.24686 0.00000 42.05839 39.48761 DYNA EXTERN> -168.99616 -1191.00189 0.00000 -147.80234 0.00000 DYNA PRESS> 0.00000 -106.00410 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 -998.81314 248.52771 -1247.34085 300.99839 DYNA PROP> 21.15864 -996.28037 255.35760 2.53277 36.88849 DYNA INTERN> 85.03226 104.51156 0.00000 44.83102 29.45238 DYNA EXTERN> -173.23388 -1191.15107 0.00000 -146.78313 0.00000 DYNA PRESS> 0.00000 -24.59233 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 1520.00000 -995.32651 245.76012 -1241.08662 297.64649 AVER PROP> 21.50868 -992.94273 252.91017 2.38378 260.73738 AVER INTERN> 81.85841 110.23971 0.00000 39.96045 37.67418 AVER EXTERN> -174.47894 -1186.69694 0.00000 -149.64349 0.00000 AVER PRESS> 0.00000 -173.82492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1520.00000 1.69347 8.56927 8.55937 10.37846 FLUC PROP> 0.59874 1.69933 8.39935 0.35304 282.31646 FLUC INTERN> 6.33151 6.85915 0.00000 4.09110 4.41035 FLUC EXTERN> 7.27833 7.75272 0.00000 2.68385 0.00000 FLUC PRESS> 0.00000 188.21097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.00340488E-03 -4.00340488E-03 E AT STEP 0 : -990.93902 -990.93902 CORR. COEFFICIENT : -0.68008286 -0.68008286 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81314 248.52771 -1247.34085 300.99839 DYNA PROP> 21.15864 -996.59440 255.35760 2.21874 36.88849 DYNA INTERN> 85.03226 104.51156 0.00000 44.83102 29.45238 DYNA EXTERN> -173.23388 -1191.15107 0.00000 -146.78313 0.00000 DYNA PRESS> 0.00000 -24.59233 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 -998.58847 248.85613 -1247.44459 301.39615 DYNA PROP> 21.34179 -996.16908 255.98671 2.41938 277.03542 DYNA INTERN> 82.92621 108.38599 0.00000 39.62952 29.32826 DYNA EXTERN> -177.63848 -1178.59112 0.00000 -151.48498 0.00000 DYNA PRESS> 0.00000 -184.69028 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 -997.95309 245.51765 -1243.47073 297.35283 DYNA PROP> 22.37198 -996.08215 253.38152 1.87094 507.34126 DYNA INTERN> 92.46329 107.82221 0.00000 34.40940 38.39485 DYNA EXTERN> -184.56404 -1181.97413 0.00000 -150.02232 0.00000 DYNA PRESS> 0.00000 -338.22751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95309 245.51765 -1243.47073 297.35283 DYNA PROP> 22.37198 -995.09302 253.38152 2.86006 507.34126 DYNA INTERN> 92.46329 107.82221 0.00000 34.40940 38.39485 DYNA EXTERN> -184.56404 -1181.97413 0.00000 -150.02232 0.00000 DYNA PRESS> 0.00000 -338.22751 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 -998.76988 255.90968 -1254.67956 309.93889 DYNA PROP> 20.81050 -995.99338 262.73172 2.77650 483.80091 DYNA INTERN> 79.28311 105.33998 0.00000 36.67006 29.88634 DYNA EXTERN> -181.75549 -1175.66974 0.00000 -148.43382 0.00000 DYNA PRESS> 0.00000 -322.53394 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 -998.22065 240.74742 -1238.96807 291.57549 DYNA PROP> 21.72859 -995.99281 248.00737 2.22784 -64.98479 DYNA INTERN> 81.25023 117.80724 0.00000 31.96659 34.63423 DYNA EXTERN> -172.81778 -1187.38344 0.00000 -144.42514 0.00000 DYNA PRESS> 0.00000 43.32319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22065 240.74742 -1238.96807 291.57549 DYNA PROP> 21.72859 -996.38270 248.00737 1.83795 -64.98479 DYNA INTERN> 81.25023 117.80724 0.00000 31.96659 34.63423 DYNA EXTERN> -172.81778 -1187.38344 0.00000 -144.42514 0.00000 DYNA PRESS> 0.00000 43.32319 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 -998.86432 252.35381 -1251.21813 305.63229 DYNA PROP> 21.07338 -995.97636 259.15373 2.88796 675.53446 DYNA INTERN> 75.27089 108.72620 0.00000 40.74747 39.84213 DYNA EXTERN> -185.86039 -1182.24309 0.00000 -147.70135 0.00000 DYNA PRESS> 0.00000 -450.35630 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 -998.65822 236.63419 -1235.29241 286.59384 DYNA PROP> 21.87329 -995.97992 243.79653 2.67830 530.60891 DYNA INTERN> 92.61266 113.49908 0.00000 38.97987 37.04815 DYNA EXTERN> -182.62791 -1189.18712 0.00000 -145.61714 0.00000 DYNA PRESS> 0.00000 -353.73928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65822 236.63419 -1235.29241 286.59384 DYNA PROP> 21.87329 -996.18737 243.79653 2.47085 530.60891 DYNA INTERN> 92.61266 113.49908 0.00000 38.97987 37.04815 DYNA EXTERN> -182.62791 -1189.18712 0.00000 -145.61714 0.00000 DYNA PRESS> 0.00000 -353.73928 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 -998.30296 244.22655 -1242.52951 295.78914 DYNA PROP> 22.34645 -996.04119 251.77564 2.26177 246.81137 DYNA INTERN> 81.55216 119.27205 0.00000 36.59655 36.06096 DYNA EXTERN> -181.15470 -1191.77330 0.00000 -143.08323 0.00000 DYNA PRESS> 0.00000 -164.54092 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 -997.67548 227.83084 -1225.50633 275.93188 DYNA PROP> 23.56851 -996.12729 236.16150 1.54819 845.46484 DYNA INTERN> 104.00412 114.92742 0.00000 29.41745 46.12104 DYNA EXTERN> -191.47807 -1178.71683 0.00000 -149.78146 0.00000 DYNA PRESS> 0.00000 -563.64323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67548 227.83084 -1225.50633 275.93188 DYNA PROP> 23.56851 -994.58078 236.16150 3.09471 845.46484 DYNA INTERN> 104.00412 114.92742 0.00000 29.41745 46.12104 DYNA EXTERN> -191.47807 -1178.71683 0.00000 -149.78146 0.00000 DYNA PRESS> 0.00000 -563.64323 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 -998.79575 248.47589 -1247.27163 300.93563 DYNA PROP> 21.80570 -996.11083 255.64906 2.68491 31.27456 DYNA INTERN> 81.29390 104.15083 0.00000 35.59140 35.97943 DYNA EXTERN> -179.53571 -1172.04996 0.00000 -152.70153 0.00000 DYNA PRESS> 0.00000 -20.84970 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 -998.03743 240.62517 -1238.66261 291.42743 DYNA PROP> 22.86021 -996.05987 248.65899 1.97757 137.28494 DYNA INTERN> 86.06047 109.30277 0.00000 38.79431 41.93877 DYNA EXTERN> -180.47470 -1185.96954 0.00000 -148.31469 0.00000 DYNA PRESS> 0.00000 -91.52329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.48487 244.04250 -1242.52737 295.56623 AVER PROP> 21.65811 -996.06411 251.30533 2.42076 260.66595 AVER INTERN> 83.62394 111.63205 0.00000 36.90305 36.14610 AVER EXTERN> -181.70428 -1181.09827 0.00000 -148.02996 0.00000 AVER PRESS> 0.00000 -173.77730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1522.00000 0.32902 7.89566 8.10151 9.56264 FLUC PROP> 0.58001 0.08202 7.67546 0.34790 284.54261 FLUC INTERN> 6.43043 6.94606 0.00000 4.35839 4.17782 FLUC EXTERN> 6.66221 7.66892 0.00000 2.66014 0.00000 FLUC PRESS> 0.00000 189.69507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.20186486E-05 8.20186486E-05 E AT STEP 0 : -996.10516 -996.10516 CORR. COEFFICIENT : 0.28867478 0.28867478 VELOCITIES HAVE BEEN SCALED - 1.03397 OLD TEMPERATURE - 291.4274 NEW TEMPERATURE - 311.5613 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1339299 VELOCITY : 9.40363896E-15 1.76080599E-14 -4.02701281E-03 ANGULAR MOMENTUM : -74.336832 -375.08383 -1.86500955E-10 KINETIC ENERGY : 2.85186413E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.77835 256.88426 -1238.66261 311.11923 DYNA PROP> 22.86021 -979.09710 264.92407 2.68125 139.83435 DYNA INTERN> 86.06047 109.30277 0.00000 38.79431 41.93877 DYNA EXTERN> -180.47470 -1185.96954 0.00000 -148.31469 0.00000 DYNA PRESS> 0.00000 -93.22290 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 -982.04501 261.32800 -1243.37301 316.50116 DYNA PROP> 22.05320 -979.51104 268.93175 2.53396 269.79049 DYNA INTERN> 86.05319 111.90258 0.00000 35.90764 40.18916 DYNA EXTERN> -169.01428 -1203.49416 0.00000 -144.91714 0.00000 DYNA PRESS> 0.00000 -179.86033 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 -981.29043 242.98647 -1224.27691 294.28726 DYNA PROP> 22.80018 -979.41039 251.04261 1.88004 372.29073 DYNA INTERN> 90.42783 108.65706 0.00000 37.30713 40.62250 DYNA EXTERN> -182.19724 -1173.42548 0.00000 -145.66871 0.00000 DYNA PRESS> 0.00000 -248.19382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97849 OLD TEMPERATURE - 294.2873 NEW TEMPERATURE - 281.7604 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1335377 VELOCITY : -4.95634278E-15 1.44596825E-15 -1.87456032E-04 ANGULAR MOMENTUM : 48.509001 94.303571 9.38407623E-11 KINETIC ENERGY : 6.17961830E-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> 761200 1522.40000 -991.65626 232.62065 -1224.27691 281.73294 DYNA PROP> 22.80018 -988.97351 240.67364 2.68274 370.99016 DYNA INTERN> 90.42783 108.65706 0.00000 37.30713 40.62250 DYNA EXTERN> -182.19724 -1173.42548 0.00000 -145.66871 0.00000 DYNA PRESS> 0.00000 -247.32677 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 -992.56261 244.31540 -1236.87801 295.89676 DYNA PROP> 20.86212 -990.05224 251.68647 2.51037 221.01422 DYNA INTERN> 77.29987 119.58309 0.00000 37.17480 37.62402 DYNA EXTERN> -179.68233 -1183.72202 0.00000 -145.15544 0.00000 DYNA PRESS> 0.00000 -147.34281 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 -992.80241 245.74026 -1238.54267 297.62244 DYNA PROP> 21.38740 -990.06621 253.08461 2.73620 -106.81727 DYNA INTERN> 80.80516 106.44115 0.00000 39.52986 35.50501 DYNA EXTERN> -176.91083 -1176.11367 0.00000 -147.79936 0.00000 DYNA PRESS> 0.00000 71.21151 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> 761400 1522.80000 -992.80241 245.74026 -1238.54267 297.62244 DYNA PROP> 21.38740 -991.01756 253.08461 1.78485 -106.81727 DYNA INTERN> 80.80516 106.44115 0.00000 39.52986 35.50501 DYNA EXTERN> -176.91083 -1176.11367 0.00000 -147.79936 0.00000 DYNA PRESS> 0.00000 71.21151 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 -991.82135 238.85305 -1230.67441 289.28116 DYNA PROP> 22.65932 -990.10523 247.07053 1.71612 760.81146 DYNA INTERN> 84.94509 113.90068 0.00000 37.63543 37.22168 DYNA EXTERN> -177.43002 -1178.82274 0.00000 -148.12454 0.00000 DYNA PRESS> 0.00000 -507.20764 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 -992.55313 245.79303 -1238.34616 297.68635 DYNA PROP> 22.29196 -990.14959 253.59024 2.40354 410.62130 DYNA INTERN> 85.00427 104.05608 0.00000 38.56385 41.91627 DYNA EXTERN> -181.03297 -1174.69290 0.00000 -152.16076 0.00000 DYNA PRESS> 0.00000 -273.74753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.55313 245.79303 -1238.34616 297.68635 DYNA PROP> 22.29196 -988.96979 253.59024 3.58334 410.62130 DYNA INTERN> 85.00427 104.05608 0.00000 38.56385 41.91627 DYNA EXTERN> -181.03297 -1174.69290 0.00000 -152.16076 0.00000 DYNA PRESS> 0.00000 -273.74753 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 -992.25592 240.95378 -1233.20969 291.82541 DYNA PROP> 22.24175 -990.11777 248.70104 2.13814 292.19686 DYNA INTERN> 82.66588 109.38902 0.00000 39.21781 43.49730 DYNA EXTERN> -184.16676 -1171.99133 0.00000 -151.82160 0.00000 DYNA PRESS> 0.00000 -194.79790 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 -993.41269 255.42578 -1248.83848 309.35283 DYNA PROP> 20.68974 -990.04684 262.03943 3.36586 625.59698 DYNA INTERN> 76.27812 110.76776 0.00000 38.85510 41.62295 DYNA EXTERN> -179.31203 -1186.34198 0.00000 -150.70840 0.00000 DYNA PRESS> 0.00000 -417.06465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.41269 255.42578 -1248.83848 309.35283 DYNA PROP> 20.68974 -991.36247 262.03943 2.05023 625.59698 DYNA INTERN> 76.27812 110.76776 0.00000 38.85510 41.62295 DYNA EXTERN> -179.31203 -1186.34198 0.00000 -150.70840 0.00000 DYNA PRESS> 0.00000 -417.06465 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 -992.21996 244.90477 -1237.12473 296.61055 DYNA PROP> 22.24564 -990.06125 252.64799 2.15871 -255.41052 DYNA INTERN> 91.45639 107.84417 0.00000 37.32824 30.68569 DYNA EXTERN> -166.62190 -1191.89102 0.00000 -145.92630 0.00000 DYNA PRESS> 0.00000 170.27368 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 -993.17777 247.66889 -1240.84666 299.95826 DYNA PROP> 21.20126 -990.01247 254.62835 3.16530 660.82772 DYNA INTERN> 84.75154 112.36084 0.00000 38.56941 35.28438 DYNA EXTERN> -176.87456 -1186.79270 0.00000 -148.14558 0.00000 DYNA PRESS> 0.00000 -440.55181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.44709 247.52419 -1237.97128 299.78300 AVER PROP> 21.92273 -987.94418 255.03434 2.50291 242.86014 AVER INTERN> 84.92876 109.79008 0.00000 37.61589 38.53253 AVER EXTERN> -177.98424 -1182.86567 0.00000 -147.98862 0.00000 AVER PRESS> 0.00000 -161.90676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1524.00000 4.24160 8.62748 8.55620 10.44897 FLUC PROP> 0.62654 4.24020 8.42171 0.42172 267.81538 FLUC INTERN> 6.20534 7.23444 0.00000 3.79258 4.28077 FLUC EXTERN> 5.55517 7.27880 0.00000 2.70098 0.00000 FLUC PRESS> 0.00000 178.54359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02110376E-02 -1.02110376E-02 E AT STEP 0 : -982.83355 -982.83355 CORR. COEFFICIENT : -0.69517213 -0.69517213 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17777 247.66889 -1240.84666 299.95826 DYNA PROP> 21.20126 -993.00127 254.62835 0.17650 660.82772 DYNA INTERN> 84.75154 112.36084 0.00000 38.56941 35.28438 DYNA EXTERN> -176.87456 -1186.79270 0.00000 -148.14558 0.00000 DYNA PRESS> 0.00000 -440.55181 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 -991.79516 231.04203 -1222.83719 279.82103 DYNA PROP> 22.77849 -990.08032 239.25186 1.71484 -40.35881 DYNA INTERN> 86.48749 114.62734 0.00000 39.36235 41.82991 DYNA EXTERN> -152.49323 -1204.41594 0.00000 -148.23512 0.00000 DYNA PRESS> 0.00000 26.90587 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 -992.62708 237.04394 -1229.67102 287.09011 DYNA PROP> 21.92026 -990.10384 244.41278 2.52324 60.64261 DYNA INTERN> 83.99173 118.57788 0.00000 38.78333 43.69691 DYNA EXTERN> -182.48623 -1181.31212 0.00000 -150.92254 0.00000 DYNA PRESS> 0.00000 -40.42841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.62708 237.04394 -1229.67102 287.09011 DYNA PROP> 21.92026 -990.32092 244.41278 2.30616 60.64261 DYNA INTERN> 83.99173 118.57788 0.00000 38.78333 43.69691 DYNA EXTERN> -182.48623 -1181.31212 0.00000 -150.92254 0.00000 DYNA PRESS> 0.00000 -40.42841 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 -992.18443 236.48747 -1228.67189 286.41614 DYNA PROP> 22.45339 -990.08133 244.55458 2.10309 209.55010 DYNA INTERN> 84.22054 124.20251 0.00000 36.63531 40.52854 DYNA EXTERN> -177.48722 -1190.56191 0.00000 -146.20967 0.00000 DYNA PRESS> 0.00000 -139.70007 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 -992.12848 250.60959 -1242.73808 303.51982 DYNA PROP> 22.40944 -990.07976 258.62242 2.04872 368.96170 DYNA INTERN> 80.28481 116.01055 0.00000 38.97178 34.61017 DYNA EXTERN> -177.35623 -1187.03358 0.00000 -148.22557 0.00000 DYNA PRESS> 0.00000 -245.97446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.12848 250.60959 -1242.73808 303.51982 DYNA PROP> 22.40944 -990.75426 258.62242 1.37422 368.96170 DYNA INTERN> 80.28481 116.01055 0.00000 38.97178 34.61017 DYNA EXTERN> -177.35623 -1187.03358 0.00000 -148.22557 0.00000 DYNA PRESS> 0.00000 -245.97446 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 -992.83957 253.88819 -1246.72775 307.49061 DYNA PROP> 21.53205 -990.01854 261.12461 2.82103 52.14975 DYNA INTERN> 83.84946 101.09265 0.00000 39.69752 31.64939 DYNA EXTERN> -175.56938 -1176.36010 0.00000 -151.08728 0.00000 DYNA PRESS> 0.00000 -34.76650 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 -992.13556 236.05119 -1228.18675 285.88776 DYNA PROP> 22.73423 -990.14550 244.05980 1.99006 532.44911 DYNA INTERN> 86.14037 115.83371 0.00000 38.80151 35.06754 DYNA EXTERN> -177.58916 -1171.50144 0.00000 -154.93928 0.00000 DYNA PRESS> 0.00000 -354.96607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.13556 236.05119 -1228.18675 285.88776 DYNA PROP> 22.73423 -987.93269 244.05980 4.20287 532.44911 DYNA INTERN> 86.14037 115.83371 0.00000 38.80151 35.06754 DYNA EXTERN> -177.58916 -1171.50144 0.00000 -154.93928 0.00000 DYNA PRESS> 0.00000 -354.96607 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 -992.36050 248.79704 -1241.15754 301.32458 DYNA PROP> 22.56681 -990.00712 256.46238 2.35338 173.60065 DYNA INTERN> 84.29955 120.42953 0.00000 31.77122 33.79851 DYNA EXTERN> -181.27421 -1177.95145 0.00000 -152.23069 0.00000 DYNA PRESS> 0.00000 -115.73377 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 -991.86422 236.04546 -1227.90968 285.88081 DYNA PROP> 22.85199 -989.99826 244.17239 1.86595 707.34066 DYNA INTERN> 92.68654 120.36651 0.00000 39.98545 38.74048 DYNA EXTERN> -185.84894 -1185.10829 0.00000 -148.73143 0.00000 DYNA PRESS> 0.00000 -471.56044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.86422 236.04546 -1227.90968 285.88081 DYNA PROP> 22.85199 -989.04066 244.17239 2.82356 707.34066 DYNA INTERN> 92.68654 120.36651 0.00000 39.98545 38.74048 DYNA EXTERN> -185.84894 -1185.10829 0.00000 -148.73143 0.00000 DYNA PRESS> 0.00000 -471.56044 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 -992.05910 246.59859 -1238.65769 298.66199 DYNA PROP> 22.06304 -990.01025 254.37653 2.04885 -87.80916 DYNA INTERN> 79.81741 117.14750 0.00000 33.08495 33.29674 DYNA EXTERN> -171.95155 -1182.37652 0.00000 -147.67621 0.00000 DYNA PRESS> 0.00000 58.53944 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 -991.97206 239.55153 -1231.52360 290.12711 DYNA PROP> 21.84582 -989.94732 247.13577 2.02474 150.15678 DYNA INTERN> 80.52491 114.22206 0.00000 37.56640 34.06385 DYNA EXTERN> -187.52774 -1162.13600 0.00000 -148.23707 0.00000 DYNA PRESS> 0.00000 -100.10452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.53096 247.31547 -1239.84643 299.53022 AVER PROP> 21.89163 -990.03239 254.80857 2.49857 254.52022 AVER INTERN> 84.34586 112.37596 0.00000 37.87104 36.15779 AVER EXTERN> -178.35775 -1182.43775 0.00000 -149.80158 0.00000 AVER PRESS> 0.00000 -169.68015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1526.00000 0.41794 8.69264 8.96432 10.52788 FLUC PROP> 0.66977 0.07591 8.43055 0.44999 253.12458 FLUC INTERN> 6.36140 7.01371 0.00000 3.87163 4.38361 FLUC EXTERN> 6.29477 7.17104 0.00000 2.57628 0.00000 FLUC PRESS> 0.00000 168.74972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24605930E-04 1.24605930E-04 E AT STEP 0 : -990.09476 -990.09476 CORR. COEFFICIENT : 0.47384851 0.47384851 VELOCITIES HAVE BEEN SCALED - 0.99232 OLD TEMPERATURE - 290.1271 NEW TEMPERATURE - 285.6864 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.0003278 VELOCITY : 8.74878971E-15 4.51711667E-14 -5.46072315E-04 ANGULAR MOMENTUM : 151.07420 -166.85056 -1.08120042E-09 KINETIC ENERGY : 5.24400535E-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> 763000 1526.00000 -995.82879 235.69480 -1231.52360 285.45613 DYNA PROP> 21.84582 -993.30187 243.27855 2.52692 149.80237 DYNA INTERN> 80.52491 114.22206 0.00000 37.56640 34.06385 DYNA EXTERN> -187.52774 -1162.13600 0.00000 -148.23707 0.00000 DYNA PRESS> 0.00000 -99.86824 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 -996.44605 245.69287 -1242.13892 297.56504 DYNA PROP> 21.38260 -993.91393 252.80543 2.53212 27.77822 DYNA INTERN> 81.34275 114.72926 0.00000 40.35025 39.74163 DYNA EXTERN> -194.15276 -1176.65534 0.00000 -147.49471 0.00000 DYNA PRESS> 0.00000 -18.51882 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 -995.57473 240.73309 -1236.30783 291.55813 DYNA PROP> 22.77315 -993.96753 248.82048 1.60720 56.28994 DYNA INTERN> 77.75751 132.40437 0.00000 34.11601 37.04459 DYNA EXTERN> -184.00976 -1187.93229 0.00000 -145.68826 0.00000 DYNA PRESS> 0.00000 -37.52663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.57473 240.73309 -1236.30783 291.55813 DYNA PROP> 22.77315 -991.29158 248.82048 4.28316 56.28994 DYNA INTERN> 77.75751 132.40437 0.00000 34.11601 37.04459 DYNA EXTERN> -184.00976 -1187.93229 0.00000 -145.68826 0.00000 DYNA PRESS> 0.00000 -37.52663 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 -996.13835 244.81591 -1240.95425 296.50293 DYNA PROP> 21.32859 -993.93256 252.27584 2.20579 394.91093 DYNA INTERN> 73.61607 125.23316 0.00000 38.85692 37.89439 DYNA EXTERN> -183.00305 -1185.15107 0.00000 -148.40067 0.00000 DYNA PRESS> 0.00000 -263.27395 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 -996.52306 254.89685 -1251.41991 308.71222 DYNA PROP> 21.10674 -993.99675 261.87203 2.52631 320.90354 DYNA INTERN> 78.47910 107.20378 0.00000 33.98500 37.22581 DYNA EXTERN> -179.54682 -1180.22687 0.00000 -148.53990 0.00000 DYNA PRESS> 0.00000 -213.93570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.52306 254.89685 -1251.41991 308.71222 DYNA PROP> 21.10674 -994.28420 261.87203 2.23886 320.90354 DYNA INTERN> 78.47910 107.20378 0.00000 33.98500 37.22581 DYNA EXTERN> -179.54682 -1180.22687 0.00000 -148.53990 0.00000 DYNA PRESS> 0.00000 -213.93570 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 -996.13290 230.16804 -1226.30094 278.76252 DYNA PROP> 21.23380 -993.92863 237.54546 2.20427 523.81590 DYNA INTERN> 81.51864 127.44857 0.00000 45.62396 38.36241 DYNA EXTERN> -180.15504 -1189.14085 0.00000 -149.95864 0.00000 DYNA PRESS> 0.00000 -349.21060 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 -996.33914 240.50453 -1236.84367 291.28131 DYNA PROP> 21.00164 -993.90305 247.49104 2.43609 -84.45655 DYNA INTERN> 74.36411 108.98396 0.00000 38.76405 43.74573 DYNA EXTERN> -169.62403 -1180.99996 0.00000 -152.07753 0.00000 DYNA PRESS> 0.00000 56.30436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99250 OLD TEMPERATURE - 291.2813 NEW TEMPERATURE - 286.9290 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.9892853 VELOCITY : -2.04189511E-14 -1.03779661E-14 3.76887953E-05 ANGULAR MOMENTUM : 142.72374 320.75914 -1.36267868E-11 KINETIC ENERGY : 2.49797059E-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> 763600 1527.20000 -1000.17987 236.66380 -1236.84367 286.62971 DYNA PROP> 21.00164 -997.85390 243.64959 2.32597 -84.88258 DYNA INTERN> 74.36411 108.98396 0.00000 38.76405 43.74573 DYNA EXTERN> -169.62403 -1180.99996 0.00000 -152.07753 0.00000 DYNA PRESS> 0.00000 56.58839 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 -1000.59835 262.82613 -1263.42447 318.31558 DYNA PROP> 20.77443 -997.76621 269.39571 2.83214 631.41883 DYNA INTERN> 80.39083 102.49521 0.00000 33.71109 36.01037 DYNA EXTERN> -192.74111 -1170.68385 0.00000 -152.60701 0.00000 DYNA PRESS> 0.00000 -420.94589 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 -999.93255 248.34797 -1248.28052 300.78071 DYNA PROP> 21.74701 -997.89574 255.58587 2.03681 450.87023 DYNA INTERN> 91.83933 94.66969 0.00000 39.74900 36.09734 DYNA EXTERN> -177.76465 -1180.32132 0.00000 -152.54993 0.00000 DYNA PRESS> 0.00000 -300.58015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.93255 248.34797 -1248.28052 300.78071 DYNA PROP> 21.74701 -999.48006 255.58587 0.45249 450.87023 DYNA INTERN> 91.83933 94.66969 0.00000 39.74900 36.09734 DYNA EXTERN> -177.76465 -1180.32132 0.00000 -152.54993 0.00000 DYNA PRESS> 0.00000 -300.58015 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 -1000.20977 236.04432 -1236.25409 285.87943 DYNA PROP> 21.76892 -997.85950 243.23965 2.35028 76.17600 DYNA INTERN> 74.04336 109.48535 0.00000 40.56236 34.73556 DYNA EXTERN> -166.75016 -1177.97221 0.00000 -150.35836 0.00000 DYNA PRESS> 0.00000 -50.78400 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 -999.97161 230.11205 -1230.08366 278.69471 DYNA PROP> 22.20254 -997.89127 237.58312 2.08034 476.12445 DYNA INTERN> 88.46731 120.01777 0.00000 40.67956 36.20227 DYNA EXTERN> -179.70563 -1185.20716 0.00000 -150.53778 0.00000 DYNA PRESS> 0.00000 -317.41630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86431 245.91418 -1243.77849 297.83308 AVER PROP> 21.36125 -995.48199 253.06252 2.38232 254.28826 AVER INTERN> 80.58648 110.86332 0.00000 38.53338 36.66082 AVER EXTERN> -178.26740 -1182.59868 0.00000 -149.55641 0.00000 AVER PRESS> 0.00000 -169.52550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1528.00000 1.93225 8.24819 8.37870 9.98960 FLUC PROP> 0.59522 1.92083 8.03641 0.38309 280.23974 FLUC INTERN> 6.25635 7.45263 0.00000 4.38181 4.26264 FLUC EXTERN> 7.21660 7.92396 0.00000 2.23403 0.00000 FLUC PRESS> 0.00000 186.82649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.68033633E-03 -5.68033633E-03 E AT STEP 0 : -992.63898 -992.63898 CORR. COEFFICIENT : -0.85367948 -0.85367948 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.97161 230.11205 -1230.08366 278.69471 DYNA PROP> 22.20254 -996.98967 237.58312 2.98194 476.12445 DYNA INTERN> 88.46731 120.01777 0.00000 40.67956 36.20227 DYNA EXTERN> -179.70563 -1185.20716 0.00000 -150.53778 0.00000 DYNA PRESS> 0.00000 -317.41630 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 -1000.38949 234.30886 -1234.69834 283.77757 DYNA PROP> 21.85032 -997.80182 241.26748 2.58767 210.62997 DYNA INTERN> 86.17627 107.13437 0.00000 43.87216 37.37221 DYNA EXTERN> -192.55409 -1163.91745 0.00000 -152.78180 0.00000 DYNA PRESS> 0.00000 -140.41998 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 -1000.63327 250.16375 -1250.79702 302.97984 DYNA PROP> 20.67370 -997.81202 256.87810 2.82125 -310.07636 DYNA INTERN> 70.43604 114.49132 0.00000 38.24886 39.53148 DYNA EXTERN> -169.60669 -1195.25163 0.00000 -148.64640 0.00000 DYNA PRESS> 0.00000 206.71757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.63327 250.16375 -1250.79702 302.97984 DYNA PROP> 20.67370 -999.46970 256.87810 1.16357 -310.07636 DYNA INTERN> 70.43604 114.49132 0.00000 38.24886 39.53148 DYNA EXTERN> -169.60669 -1195.25163 0.00000 -148.64640 0.00000 DYNA PRESS> 0.00000 206.71757 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 -1000.17342 245.18729 -1245.36071 296.95272 DYNA PROP> 21.52521 -997.75109 252.46741 2.42233 475.34943 DYNA INTERN> 84.86679 104.32289 0.00000 38.97749 32.66943 DYNA EXTERN> -182.72831 -1175.84868 0.00000 -147.62032 0.00000 DYNA PRESS> 0.00000 -316.89962 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 -999.27461 238.39814 -1237.67275 288.73021 DYNA PROP> 22.66785 -997.87245 246.40152 1.40216 -39.24306 DYNA INTERN> 87.40844 118.24210 0.00000 35.97842 34.12427 DYNA EXTERN> -172.71545 -1193.69000 0.00000 -147.02053 0.00000 DYNA PRESS> 0.00000 26.16204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.27461 238.39814 -1237.67275 288.73021 DYNA PROP> 22.66785 -996.84792 246.40152 2.42670 -39.24306 DYNA INTERN> 87.40844 118.24210 0.00000 35.97842 34.12427 DYNA EXTERN> -172.71545 -1193.69000 0.00000 -147.02053 0.00000 DYNA PRESS> 0.00000 26.16204 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 -1000.42939 228.00584 -1228.43523 276.14382 DYNA PROP> 21.06454 -997.78525 235.08921 2.64414 435.89490 DYNA INTERN> 86.51750 116.95325 0.00000 40.77184 36.76480 DYNA EXTERN> -186.23826 -1173.13250 0.00000 -150.07185 0.00000 DYNA PRESS> 0.00000 -290.59660 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 -1000.30727 236.04341 -1236.35068 285.87833 DYNA PROP> 21.43418 -997.89380 243.28982 2.41347 726.61750 DYNA INTERN> 82.60319 111.45256 0.00000 41.14117 34.71230 DYNA EXTERN> -174.62645 -1176.68096 0.00000 -154.95249 0.00000 DYNA PRESS> 0.00000 -484.41166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.30727 236.04341 -1236.35068 285.87833 DYNA PROP> 21.43418 -998.77147 243.28982 1.53580 726.61750 DYNA INTERN> 82.60319 111.45256 0.00000 41.14117 34.71230 DYNA EXTERN> -174.62645 -1176.68096 0.00000 -154.95249 0.00000 DYNA PRESS> 0.00000 -484.41166 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 -1000.07744 228.50322 -1228.58066 276.74621 DYNA PROP> 21.71694 -997.81293 235.78780 2.26452 509.22619 DYNA INTERN> 96.11200 109.92321 0.00000 37.70078 36.42821 DYNA EXTERN> -171.95315 -1183.83396 0.00000 -152.95776 0.00000 DYNA PRESS> 0.00000 -339.48413 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 -1000.68326 257.73948 -1258.42274 312.15501 DYNA PROP> 20.53718 -997.79077 264.46794 2.89249 29.48865 DYNA INTERN> 69.06946 112.27131 0.00000 33.56357 37.38291 DYNA EXTERN> -172.70891 -1187.09668 0.00000 -150.90440 0.00000 DYNA PRESS> 0.00000 -19.65910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68326 257.73948 -1258.42274 312.15501 DYNA PROP> 20.53718 -998.77463 264.46794 1.90863 29.48865 DYNA INTERN> 69.06946 112.27131 0.00000 33.56357 37.38291 DYNA EXTERN> -172.70891 -1187.09668 0.00000 -150.90440 0.00000 DYNA PRESS> 0.00000 -19.65910 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 -1000.04502 225.81116 -1225.85618 273.48579 DYNA PROP> 21.61245 -997.89628 233.12521 2.14873 -103.67294 DYNA INTERN> 81.57818 116.63774 0.00000 40.28163 39.09343 DYNA EXTERN> -156.24600 -1193.00015 0.00000 -154.20103 0.00000 DYNA PRESS> 0.00000 69.11530 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 -1000.00219 234.65049 -1234.65268 284.19133 DYNA PROP> 20.95087 -997.90408 241.97503 2.09812 387.99200 DYNA INTERN> 78.34424 114.14926 0.00000 43.65091 39.46908 DYNA EXTERN> -175.36083 -1181.98149 0.00000 -152.92386 0.00000 DYNA PRESS> 0.00000 -258.66133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.22181 242.63558 -1242.85739 293.86228 AVER PROP> 21.46737 -997.83166 249.80678 2.39015 250.44358 AVER INTERN> 81.32767 109.67297 0.00000 37.31171 36.28710 AVER EXTERN> -175.27801 -1181.08905 0.00000 -151.08978 0.00000 AVER PRESS> 0.00000 -166.96239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1530.00000 0.39015 8.71692 8.95936 10.55728 FLUC PROP> 0.64365 0.06219 8.47626 0.42268 279.16932 FLUC INTERN> 6.06218 6.87283 0.00000 4.01644 4.38448 FLUC EXTERN> 7.04977 8.30404 0.00000 2.26472 0.00000 FLUC PRESS> 0.00000 186.11288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.51850118E-05 -4.51850118E-05 E AT STEP 0 : -997.80904 -997.80904 CORR. COEFFICIENT : -0.20975014 -0.20975014 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.00219 234.65049 -1234.65268 284.19133 DYNA PROP> 20.95087 -997.99538 241.97503 2.00682 387.99200 DYNA INTERN> 78.34424 114.14926 0.00000 43.65091 39.46908 DYNA EXTERN> -175.36083 -1181.98149 0.00000 -152.92386 0.00000 DYNA PRESS> 0.00000 -258.66133 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 -1000.26960 245.04239 -1245.31199 296.77723 DYNA PROP> 20.46802 -997.85712 252.11747 2.41247 834.71163 DYNA INTERN> 81.39987 116.95000 0.00000 38.50535 35.74216 DYNA EXTERN> -175.18217 -1190.47472 0.00000 -152.25246 0.00000 DYNA PRESS> 0.00000 -556.47442 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 -1000.79777 262.56254 -1263.36031 317.99635 DYNA PROP> 20.27679 -997.79645 269.07988 3.00132 -601.34089 DYNA INTERN> 68.23572 100.04998 0.00000 32.54700 44.32281 DYNA EXTERN> -165.03478 -1195.72234 0.00000 -147.75871 0.00000 DYNA PRESS> 0.00000 400.89393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.79777 262.56254 -1263.36031 317.99635 DYNA PROP> 20.27679 -999.48720 269.07988 1.31057 -601.34089 DYNA INTERN> 68.23572 100.04998 0.00000 32.54700 44.32281 DYNA EXTERN> -165.03478 -1195.72234 0.00000 -147.75871 0.00000 DYNA PRESS> 0.00000 400.89393 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 -1000.31450 245.67515 -1245.98964 297.54358 DYNA PROP> 21.26170 -997.74513 252.67305 2.56937 -139.62136 DYNA INTERN> 78.58919 118.23889 0.00000 37.79407 38.95315 DYNA EXTERN> -188.43295 -1185.21064 0.00000 -145.92134 0.00000 DYNA PRESS> 0.00000 93.08091 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 -1000.83994 261.27980 -1262.11974 316.44278 DYNA PROP> 20.46626 -997.81199 267.83697 3.02795 36.38328 DYNA INTERN> 72.66349 112.21004 0.00000 31.91208 32.40575 DYNA EXTERN> -182.18776 -1176.93549 0.00000 -152.18784 0.00000 DYNA PRESS> 0.00000 -24.25552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.83994 261.27980 -1262.11974 316.44278 DYNA PROP> 20.46626 -999.13421 267.83697 1.70573 36.38328 DYNA INTERN> 72.66349 112.21004 0.00000 31.91208 32.40575 DYNA EXTERN> -182.18776 -1176.93549 0.00000 -152.18784 0.00000 DYNA PRESS> 0.00000 -24.25552 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 -1000.63386 254.94253 -1255.57638 308.76754 DYNA PROP> 20.62935 -997.85624 261.77675 2.77762 331.44271 DYNA INTERN> 73.65435 112.77286 0.00000 36.44865 35.82085 DYNA EXTERN> -185.90975 -1173.97743 0.00000 -154.38593 0.00000 DYNA PRESS> 0.00000 -220.96180 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 -1000.21568 234.69316 -1234.90884 284.24301 DYNA PROP> 21.70754 -997.85859 241.98875 2.35709 114.38814 DYNA INTERN> 83.31047 99.77737 0.00000 44.31014 36.29915 DYNA EXTERN> -153.62845 -1195.34272 0.00000 -149.63482 0.00000 DYNA PRESS> 0.00000 -76.25876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.21568 234.69316 -1234.90884 284.24301 DYNA PROP> 21.70754 -998.36013 241.98875 1.85555 114.38814 DYNA INTERN> 83.31047 99.77737 0.00000 44.31014 36.29915 DYNA EXTERN> -153.62845 -1195.34272 0.00000 -149.63482 0.00000 DYNA PRESS> 0.00000 -76.25876 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 -1000.45263 256.34738 -1256.80000 310.46900 DYNA PROP> 21.24173 -997.78581 263.31783 2.66682 483.98075 DYNA INTERN> 78.40201 108.68272 0.00000 42.55243 34.13568 DYNA EXTERN> -194.23830 -1177.80161 0.00000 -148.53294 0.00000 DYNA PRESS> 0.00000 -322.65384 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 -999.26782 239.74513 -1239.01295 290.36158 DYNA PROP> 23.13872 -997.87004 248.00692 1.39778 278.80997 DYNA INTERN> 96.07315 108.25425 0.00000 41.06536 30.51942 DYNA EXTERN> -178.77653 -1184.20635 0.00000 -151.94224 0.00000 DYNA PRESS> 0.00000 -185.87331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26782 239.74513 -1239.01295 290.36158 DYNA PROP> 23.13872 -997.63106 248.00692 1.63676 278.80997 DYNA INTERN> 96.07315 108.25425 0.00000 41.06536 30.51942 DYNA EXTERN> -178.77653 -1184.20635 0.00000 -151.94224 0.00000 DYNA PRESS> 0.00000 -185.87331 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 -999.85733 250.07671 -1249.93404 302.87443 DYNA PROP> 22.11889 -997.76821 257.73973 2.08911 -72.10355 DYNA INTERN> 92.14090 97.55931 0.00000 37.77473 34.04356 DYNA EXTERN> -171.90841 -1189.27808 0.00000 -150.26604 0.00000 DYNA PRESS> 0.00000 48.06903 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 -999.74739 234.03401 -1233.78140 283.44470 DYNA PROP> 21.91294 -997.78390 241.86852 1.96349 507.66282 DYNA INTERN> 88.21403 116.92691 0.00000 43.31396 33.10027 DYNA EXTERN> -181.67886 -1181.35480 0.00000 -152.30291 0.00000 DYNA PRESS> 0.00000 -338.44188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.22886 244.27599 -1244.50485 295.84903 AVER PROP> 21.48968 -997.82596 251.48516 2.40290 257.59950 AVER INTERN> 81.98858 109.12266 0.00000 38.44919 37.87370 AVER EXTERN> -177.25806 -1183.95591 0.00000 -150.72501 0.00000 AVER PRESS> 0.00000 -171.73300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1532.00000 0.40324 9.01673 9.26507 10.92039 FLUC PROP> 0.70059 0.07542 8.78766 0.43915 358.96074 FLUC INTERN> 6.46296 7.27774 0.00000 5.01618 4.42994 FLUC EXTERN> 7.78968 6.64455 0.00000 2.15650 0.00000 FLUC PRESS> 0.00000 239.30716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48978503E-04 1.48978503E-04 E AT STEP 0 : -997.90053 -997.90053 CORR. COEFFICIENT : 0.57021364 0.57021364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.74739 234.03401 -1233.78140 283.44470 DYNA PROP> 21.91294 -997.27972 241.86852 2.46767 507.66282 DYNA INTERN> 88.21403 116.92691 0.00000 43.31396 33.10027 DYNA EXTERN> -181.67886 -1181.35480 0.00000 -152.30291 0.00000 DYNA PRESS> 0.00000 -338.44188 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 -1000.08465 251.28717 -1251.37182 304.34045 DYNA PROP> 22.15651 -997.74019 258.82178 2.34445 -2.77230 DYNA INTERN> 81.66326 103.13842 0.00000 36.52353 37.04198 DYNA EXTERN> -178.57178 -1183.09157 0.00000 -148.07564 0.00000 DYNA PRESS> 0.00000 1.84820 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 -1000.91934 262.74757 -1263.66692 318.22044 DYNA PROP> 21.12381 -997.76192 269.50248 3.15742 436.88757 DYNA INTERN> 89.40160 85.55780 0.00000 37.25654 36.37947 DYNA EXTERN> -180.66540 -1180.13655 0.00000 -151.46037 0.00000 DYNA PRESS> 0.00000 -291.25838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.91934 262.74757 -1263.66692 318.22044 DYNA PROP> 21.12381 -999.49500 269.50248 1.42434 436.88757 DYNA INTERN> 89.40160 85.55780 0.00000 37.25654 36.37947 DYNA EXTERN> -180.66540 -1180.13655 0.00000 -151.46037 0.00000 DYNA PRESS> 0.00000 -291.25838 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 -999.15678 225.53476 -1224.69154 273.15103 DYNA PROP> 23.42538 -997.94768 234.09498 1.20910 429.77188 DYNA INTERN> 103.93370 108.02187 0.00000 40.51806 37.06347 DYNA EXTERN> -192.29644 -1169.43212 0.00000 -152.50008 0.00000 DYNA PRESS> 0.00000 -286.51459 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 -1000.78648 248.08650 -1248.87299 300.46404 DYNA PROP> 20.46786 -997.68026 254.72164 3.10623 97.96462 DYNA INTERN> 84.66097 94.66475 0.00000 36.22390 33.66283 DYNA EXTERN> -183.63846 -1163.58875 0.00000 -150.85823 0.00000 DYNA PRESS> 0.00000 -65.30975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.78648 248.08650 -1248.87299 300.46404 DYNA PROP> 20.46786 -1000.02159 254.72164 0.76489 97.96462 DYNA INTERN> 84.66097 94.66475 0.00000 36.22390 33.66283 DYNA EXTERN> -183.63846 -1163.58875 0.00000 -150.85823 0.00000 DYNA PRESS> 0.00000 -65.30975 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 -1000.68402 261.10009 -1261.78411 316.22513 DYNA PROP> 21.06822 -997.63947 267.86857 3.04455 124.18702 DYNA INTERN> 81.63547 96.24338 0.00000 41.06598 29.69887 DYNA EXTERN> -176.05485 -1184.60266 0.00000 -149.77030 0.00000 DYNA PRESS> 0.00000 -82.79134 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 -1000.42958 255.63513 -1256.06472 309.60638 DYNA PROP> 20.56996 -997.69074 262.47735 2.73885 90.39269 DYNA INTERN> 66.28342 110.05348 0.00000 43.64274 38.41246 DYNA EXTERN> -176.65103 -1187.25181 0.00000 -150.55398 0.00000 DYNA PRESS> 0.00000 -60.26179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.42958 255.63513 -1256.06472 309.60638 DYNA PROP> 20.56996 -998.44620 262.47735 1.98338 90.39269 DYNA INTERN> 66.28342 110.05348 0.00000 43.64274 38.41246 DYNA EXTERN> -176.65103 -1187.25181 0.00000 -150.55398 0.00000 DYNA PRESS> 0.00000 -60.26179 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 -1000.74173 235.13590 -1235.87762 284.77922 DYNA PROP> 20.65482 -997.70267 241.88551 3.03906 402.39543 DYNA INTERN> 77.74908 112.29414 0.00000 44.08180 38.71679 DYNA EXTERN> -185.40893 -1171.49528 0.00000 -151.81523 0.00000 DYNA PRESS> 0.00000 -268.26362 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 -999.83522 247.41118 -1247.24640 299.64613 DYNA PROP> 22.12329 -997.87697 254.96511 1.95825 550.80532 DYNA INTERN> 84.52627 115.80668 0.00000 37.14263 41.50381 DYNA EXTERN> -190.45228 -1185.46874 0.00000 -150.30476 0.00000 DYNA PRESS> 0.00000 -367.20354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.83522 247.41118 -1247.24640 299.64613 DYNA PROP> 22.12329 -998.74514 254.96511 1.09008 550.80532 DYNA INTERN> 84.52627 115.80668 0.00000 37.14263 41.50381 DYNA EXTERN> -190.45228 -1185.46874 0.00000 -150.30476 0.00000 DYNA PRESS> 0.00000 -367.20354 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 -1000.40117 237.98505 -1238.38622 288.22991 DYNA PROP> 20.55071 -997.60579 244.91788 2.79537 284.21084 DYNA INTERN> 74.46671 124.23621 0.00000 38.15564 40.83660 DYNA EXTERN> -168.82750 -1200.03813 0.00000 -147.21575 0.00000 DYNA PRESS> 0.00000 -189.47390 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 -999.62263 242.49262 -1242.11525 293.68914 DYNA PROP> 21.81866 -997.81895 250.18618 1.80368 627.15046 DYNA INTERN> 86.10945 108.70087 0.00000 34.49391 43.51602 DYNA EXTERN> -177.90651 -1188.36252 0.00000 -148.66646 0.00000 DYNA PRESS> 0.00000 -418.10031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.18572 244.83420 -1245.01992 296.52509 AVER PROP> 21.64742 -997.75052 252.14088 2.43520 231.52036 AVER INTERN> 82.52707 107.85590 0.00000 39.43084 37.10043 AVER EXTERN> -179.95019 -1181.74579 0.00000 -150.23820 0.00000 AVER PRESS> 0.00000 -154.34691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1534.00000 0.43493 8.72887 9.02180 10.57176 FLUC PROP> 0.72355 0.07198 8.46357 0.46923 217.62843 FLUC INTERN> 7.02086 7.06351 0.00000 3.94019 4.56664 FLUC EXTERN> 6.36737 8.11342 0.00000 1.79349 0.00000 FLUC PRESS> 0.00000 145.08562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.23421078E-05 6.23421078E-05 E AT STEP 0 : -997.78172 -997.78172 CORR. COEFFICIENT : 0.25001728 0.25001728 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62263 242.49262 -1242.11525 293.68914 DYNA PROP> 21.81866 -998.28535 250.18618 1.33728 627.15046 DYNA INTERN> 86.10945 108.70087 0.00000 34.49391 43.51602 DYNA EXTERN> -177.90651 -1188.36252 0.00000 -148.66646 0.00000 DYNA PRESS> 0.00000 -418.10031 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 -1000.24283 252.94273 -1253.18556 306.34554 DYNA PROP> 21.39633 -997.79750 260.04183 2.44533 -22.46688 DYNA INTERN> 76.60591 109.06867 0.00000 31.17445 31.28832 DYNA EXTERN> -172.93610 -1179.07499 0.00000 -149.31183 0.00000 DYNA PRESS> 0.00000 14.97792 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 -999.39909 238.79428 -1238.19337 289.20998 DYNA PROP> 22.83536 -997.91946 246.78753 1.47964 517.91336 DYNA INTERN> 90.20877 109.69829 0.00000 45.64245 34.87730 DYNA EXTERN> -190.59305 -1175.61888 0.00000 -152.40826 0.00000 DYNA PRESS> 0.00000 -345.27557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.39909 238.79428 -1238.19337 289.20998 DYNA PROP> 22.83536 -996.10779 246.78753 3.29131 517.91336 DYNA INTERN> 90.20877 109.69829 0.00000 45.64245 34.87730 DYNA EXTERN> -190.59305 -1175.61888 0.00000 -152.40826 0.00000 DYNA PRESS> 0.00000 -345.27557 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 -1000.96380 249.89613 -1250.85993 302.65572 DYNA PROP> 20.55648 -997.81234 256.41226 3.15145 208.96477 DYNA INTERN> 68.63692 108.59432 0.00000 42.07014 42.17141 DYNA EXTERN> -166.31621 -1196.48248 0.00000 -149.53404 0.00000 DYNA PRESS> 0.00000 -139.30985 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 -1000.91084 266.83641 -1267.74725 323.17254 DYNA PROP> 20.32893 -997.78547 273.28237 3.12537 680.47534 DYNA INTERN> 74.82444 93.04497 0.00000 39.62762 39.91792 DYNA EXTERN> -178.71133 -1188.90457 0.00000 -147.54629 0.00000 DYNA PRESS> 0.00000 -453.65023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.91084 266.83641 -1267.74725 323.17254 DYNA PROP> 20.32893 -1000.94623 273.28237 -0.03539 680.47534 DYNA INTERN> 74.82444 93.04497 0.00000 39.62762 39.91792 DYNA EXTERN> -178.71133 -1188.90457 0.00000 -147.54629 0.00000 DYNA PRESS> 0.00000 -453.65023 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 -1000.37726 251.57542 -1251.95268 304.68956 DYNA PROP> 20.60112 -997.82652 258.41344 2.55074 573.38010 DYNA INTERN> 84.32698 112.85191 0.00000 40.24376 34.52568 DYNA EXTERN> -188.38386 -1182.54240 0.00000 -152.97475 0.00000 DYNA PRESS> 0.00000 -382.25340 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 -999.62654 238.15456 -1237.78110 288.43520 DYNA PROP> 21.87537 -997.70619 245.57433 1.92035 279.46689 DYNA INTERN> 86.75469 103.81140 0.00000 40.71351 37.84227 DYNA EXTERN> -175.48860 -1181.88157 0.00000 -149.53279 0.00000 DYNA PRESS> 0.00000 -186.31126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62654 238.15456 -1237.78110 288.43520 DYNA PROP> 21.87537 -995.81303 245.57433 3.81351 279.46689 DYNA INTERN> 86.75469 103.81140 0.00000 40.71351 37.84227 DYNA EXTERN> -175.48860 -1181.88157 0.00000 -149.53279 0.00000 DYNA PRESS> 0.00000 -186.31126 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 -1000.86973 254.24393 -1255.11366 307.92145 DYNA PROP> 19.98260 -997.66027 260.46299 3.20946 357.45453 DYNA INTERN> 74.67943 111.09383 0.00000 39.90476 37.27983 DYNA EXTERN> -181.39935 -1189.06044 0.00000 -147.61172 0.00000 DYNA PRESS> 0.00000 -238.30302 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 -1000.00057 244.70690 -1244.70748 296.37092 DYNA PROP> 21.52950 -997.75511 252.13727 2.24547 511.75773 DYNA INTERN> 84.71616 110.25332 0.00000 39.65651 33.70169 DYNA EXTERN> -171.55258 -1191.98756 0.00000 -149.49503 0.00000 DYNA PRESS> 0.00000 -341.17182 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> 767800 1535.60000 -1000.00057 244.70690 -1244.70748 296.37092 DYNA PROP> 21.52950 -995.99672 252.13727 4.00385 511.75773 DYNA INTERN> 84.71616 110.25332 0.00000 39.65651 33.70169 DYNA EXTERN> -171.55258 -1191.98756 0.00000 -149.49503 0.00000 DYNA PRESS> 0.00000 -341.17182 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 -1000.11563 235.19284 -1235.30847 284.84819 DYNA PROP> 21.51600 -997.81600 242.42771 2.29963 175.87579 DYNA INTERN> 82.62890 119.24928 0.00000 31.72792 37.25500 DYNA EXTERN> -163.91418 -1191.35861 0.00000 -150.89679 0.00000 DYNA PRESS> 0.00000 -117.25053 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 -1000.47437 255.73076 -1256.20513 309.72220 DYNA PROP> 20.83573 -997.70424 262.42486 2.77013 579.75495 DYNA INTERN> 81.22414 93.34435 0.00000 36.59725 33.01005 DYNA EXTERN> -176.08818 -1171.27328 0.00000 -153.01946 0.00000 DYNA PRESS> 0.00000 -386.50330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.16451 245.62917 -1245.79368 297.48790 AVER PROP> 21.29936 -997.79456 252.73597 2.36995 264.35073 AVER INTERN> 80.03178 110.00250 0.00000 38.91865 36.17218 AVER EXTERN> -176.89840 -1184.07075 0.00000 -149.94965 0.00000 AVER PRESS> 0.00000 -176.23382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1536.00000 0.44303 9.13036 9.41823 11.05801 FLUC PROP> 0.70103 0.07877 8.84884 0.47674 238.44939 FLUC INTERN> 5.93533 7.26992 0.00000 4.92965 4.54013 FLUC EXTERN> 7.44022 7.97433 0.00000 1.58403 0.00000 FLUC PRESS> 0.00000 158.96626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14604744E-04 1.14604744E-04 E AT STEP 0 : -997.85192 -997.85192 CORR. COEFFICIENT : 0.41999697 0.41999697 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.47437 255.73076 -1256.20513 309.72220 DYNA PROP> 20.83573 -998.26030 262.42486 2.21406 579.75495 DYNA INTERN> 81.22414 93.34435 0.00000 36.59725 33.01005 DYNA EXTERN> -176.08818 -1171.27328 0.00000 -153.01946 0.00000 DYNA PRESS> 0.00000 -386.50330 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 -1000.07786 247.86814 -1247.94600 300.19957 DYNA PROP> 20.95554 -997.75852 254.88226 2.31934 274.39781 DYNA INTERN> 69.58641 126.41876 0.00000 34.77430 31.99224 DYNA EXTERN> -184.46375 -1175.63687 0.00000 -150.61710 0.00000 DYNA PRESS> 0.00000 -182.93187 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 -1000.36591 233.49917 -1233.86508 282.79693 DYNA PROP> 20.76755 -997.72057 240.33339 2.64534 92.28352 DYNA INTERN> 71.43234 123.89335 0.00000 35.59522 38.62640 DYNA EXTERN> -168.01186 -1185.83603 0.00000 -149.56450 0.00000 DYNA PRESS> 0.00000 -61.52235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768200 1536.40000 -1000.36591 233.49917 -1233.86508 282.79693 DYNA PROP> 20.76755 -998.65013 240.33339 1.71578 92.28352 DYNA INTERN> 71.43234 123.89335 0.00000 35.59522 38.62640 DYNA EXTERN> -168.01186 -1185.83603 0.00000 -149.56450 0.00000 DYNA PRESS> 0.00000 -61.52235 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 -999.88192 236.85317 -1236.73509 286.85906 DYNA PROP> 21.23376 -997.69250 244.02154 2.18941 608.44359 DYNA INTERN> 81.05684 111.69086 0.00000 38.64435 36.90381 DYNA EXTERN> -168.18730 -1186.31174 0.00000 -150.53191 0.00000 DYNA PRESS> 0.00000 -405.62906 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 -1000.40451 259.53402 -1259.93853 314.32842 DYNA PROP> 20.33438 -997.56898 266.13774 2.83553 -154.19600 DYNA INTERN> 72.93132 108.09487 0.00000 31.71663 30.15908 DYNA EXTERN> -163.05252 -1187.32909 0.00000 -152.45882 0.00000 DYNA PRESS> 0.00000 102.79734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.40451 259.53402 -1259.93853 314.32842 DYNA PROP> 20.33438 -995.98915 266.13774 4.41535 -154.19600 DYNA INTERN> 72.93132 108.09487 0.00000 31.71663 30.15908 DYNA EXTERN> -163.05252 -1187.32909 0.00000 -152.45882 0.00000 DYNA PRESS> 0.00000 102.79734 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 -1000.08804 245.59701 -1245.68505 297.44895 DYNA PROP> 21.26924 -997.61273 252.63019 2.47531 127.73668 DYNA INTERN> 77.77153 114.90367 0.00000 37.39024 28.69878 DYNA EXTERN> -174.75820 -1176.28155 0.00000 -153.40952 0.00000 DYNA PRESS> 0.00000 -85.15778 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 -999.65956 237.02396 -1236.68352 287.06590 DYNA PROP> 21.22039 -997.68754 244.35531 1.97203 219.43882 DYNA INTERN> 82.47184 109.64361 0.00000 38.75514 32.93790 DYNA EXTERN> -161.73701 -1187.96156 0.00000 -150.79343 0.00000 DYNA PRESS> 0.00000 -146.29255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65956 237.02396 -1236.68352 287.06590 DYNA PROP> 21.22039 -994.46150 244.35531 5.19807 219.43882 DYNA INTERN> 82.47184 109.64361 0.00000 38.75514 32.93790 DYNA EXTERN> -161.73701 -1187.96156 0.00000 -150.79343 0.00000 DYNA PRESS> 0.00000 -146.29255 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 -1000.52597 250.25915 -1250.78512 303.09539 DYNA PROP> 19.88900 -997.58996 256.56946 2.93601 -35.89260 DYNA INTERN> 72.43778 111.76189 0.00000 36.31983 42.04441 DYNA EXTERN> -171.99465 -1189.11207 0.00000 -152.24231 0.00000 DYNA PRESS> 0.00000 23.92840 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 -999.62705 239.15835 -1238.78539 289.65091 DYNA PROP> 20.66088 -997.74080 245.93990 1.88625 39.88502 DYNA INTERN> 85.10479 105.24251 0.00000 47.54931 33.87670 DYNA EXTERN> -180.53344 -1179.84510 0.00000 -150.18016 0.00000 DYNA PRESS> 0.00000 -26.59001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62705 239.15835 -1238.78539 289.65091 DYNA PROP> 20.66088 -999.85017 245.93990 -0.22312 39.88502 DYNA INTERN> 85.10479 105.24251 0.00000 47.54931 33.87670 DYNA EXTERN> -180.53344 -1179.84510 0.00000 -150.18016 0.00000 DYNA PRESS> 0.00000 -26.59001 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 -1000.85079 263.72376 -1264.57456 319.40273 DYNA PROP> 18.63704 -997.62153 269.41795 3.22926 334.81224 DYNA INTERN> 62.47495 115.16492 0.00000 38.29913 34.97856 DYNA EXTERN> -183.53405 -1183.95549 0.00000 -148.00258 0.00000 DYNA PRESS> 0.00000 -223.20816 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 -1000.58070 251.62779 -1252.20849 304.75298 DYNA PROP> 19.65920 -997.73362 257.66467 2.84708 -74.53793 DYNA INTERN> 76.02797 101.72051 0.00000 31.31203 36.79821 DYNA EXTERN> -160.78955 -1191.46595 0.00000 -145.81170 0.00000 DYNA PRESS> 0.00000 49.69195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.00930 244.22636 -1244.23567 295.78892 AVER PROP> 20.96268 -997.71236 251.11574 2.29694 250.58323 AVER INTERN> 79.24497 110.65974 0.00000 37.20597 35.33480 AVER EXTERN> -173.74062 -1181.92509 0.00000 -151.01545 0.00000 AVER PRESS> 0.00000 -167.05548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1538.00000 0.39399 9.13548 9.37307 11.06422 FLUC PROP> 0.74071 0.06116 8.88294 0.42907 256.49353 FLUC INTERN> 6.45843 7.00885 0.00000 4.84785 4.47635 FLUC EXTERN> 7.35122 7.63440 0.00000 2.12251 0.00000 FLUC PRESS> 0.00000 170.99569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.67912983E-06 8.67912983E-06 E AT STEP 0 : -997.71671 -997.71671 CORR. COEFFICIENT : 4.09628994E-02 4.09628994E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.58070 251.62779 -1252.20849 304.75298 DYNA PROP> 19.65920 -997.90286 257.66467 2.67784 -74.53793 DYNA INTERN> 76.02797 101.72051 0.00000 31.31203 36.79821 DYNA EXTERN> -160.78955 -1191.46595 0.00000 -145.81170 0.00000 DYNA PRESS> 0.00000 49.69195 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 -1000.08016 238.53393 -1238.61409 288.89466 DYNA PROP> 20.68827 -997.87521 245.21386 2.20495 404.16763 DYNA INTERN> 85.41524 99.98528 0.00000 39.34513 36.35332 DYNA EXTERN> -168.92596 -1179.72309 0.00000 -151.06400 0.00000 DYNA PRESS> 0.00000 -269.44509 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 -1000.18268 255.57802 -1255.76070 309.53721 DYNA PROP> 20.19464 -997.83340 262.12527 2.34927 371.33977 DYNA INTERN> 73.55439 99.77478 0.00000 35.97920 41.62871 DYNA EXTERN> -175.41662 -1180.13080 0.00000 -151.15036 0.00000 DYNA PRESS> 0.00000 -247.55985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.18268 255.57802 -1255.76070 309.53721 DYNA PROP> 20.19464 -996.50148 262.12527 3.68119 371.33977 DYNA INTERN> 73.55439 99.77478 0.00000 35.97920 41.62871 DYNA EXTERN> -175.41662 -1180.13080 0.00000 -151.15036 0.00000 DYNA PRESS> 0.00000 -247.55985 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 -1000.05482 246.77393 -1246.82875 298.87435 DYNA PROP> 21.14837 -997.79369 253.46671 2.26113 -247.30612 DYNA INTERN> 76.58845 117.33044 0.00000 28.40837 32.51841 DYNA EXTERN> -183.87381 -1168.12118 0.00000 -149.67943 0.00000 DYNA PRESS> 0.00000 164.87075 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 -999.35214 236.89830 -1236.25044 286.91372 DYNA PROP> 21.83104 -997.73817 244.13990 1.61397 160.63548 DYNA INTERN> 89.66298 112.62736 0.00000 28.75732 41.04946 DYNA EXTERN> -175.38092 -1185.13581 0.00000 -147.83084 0.00000 DYNA PRESS> 0.00000 -107.09032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.35214 236.89830 -1236.25044 286.91372 DYNA PROP> 21.83104 -996.94259 244.13990 2.40955 160.63548 DYNA INTERN> 89.66298 112.62736 0.00000 28.75732 41.04946 DYNA EXTERN> -175.38092 -1185.13581 0.00000 -147.83084 0.00000 DYNA PRESS> 0.00000 -107.09032 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 -999.73020 240.36889 -1240.09910 291.11704 DYNA PROP> 20.67910 -997.60737 247.19344 2.12284 400.08025 DYNA INTERN> 72.56161 118.12942 0.00000 38.40546 34.66732 DYNA EXTERN> -174.56069 -1184.39170 0.00000 -144.91052 0.00000 DYNA PRESS> 0.00000 -266.72017 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 -999.40085 243.47868 -1242.87954 294.88338 DYNA PROP> 21.70124 -997.61192 250.68306 1.78893 114.36098 DYNA INTERN> 81.04809 106.43617 0.00000 36.70632 33.47654 DYNA EXTERN> -177.47361 -1174.70587 0.00000 -148.36718 0.00000 DYNA PRESS> 0.00000 -76.24065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.40085 243.47868 -1242.87954 294.88338 DYNA PROP> 21.70124 -995.25182 250.68306 4.14903 114.36098 DYNA INTERN> 81.04809 106.43617 0.00000 36.70632 33.47654 DYNA EXTERN> -177.47361 -1174.70587 0.00000 -148.36718 0.00000 DYNA PRESS> 0.00000 -76.24065 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 -1000.24551 254.94619 -1255.19169 308.77198 DYNA PROP> 20.58266 -997.64322 261.29074 2.60228 -379.36561 DYNA INTERN> 75.75260 110.27645 0.00000 34.84514 32.99023 DYNA EXTERN> -167.38337 -1190.14612 0.00000 -151.52662 0.00000 DYNA PRESS> 0.00000 252.91041 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 -999.17561 239.22748 -1238.40309 289.73464 DYNA PROP> 22.38062 -997.79305 246.90911 1.38256 571.12751 DYNA INTERN> 93.85301 104.53962 0.00000 40.16467 34.16668 DYNA EXTERN> -175.34837 -1181.33989 0.00000 -154.43882 0.00000 DYNA PRESS> 0.00000 -380.75167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.17561 239.22748 -1238.40309 289.73464 DYNA PROP> 22.38062 -994.71998 246.90911 4.45563 571.12751 DYNA INTERN> 93.85301 104.53962 0.00000 40.16467 34.16668 DYNA EXTERN> -175.34837 -1181.33989 0.00000 -154.43882 0.00000 DYNA PRESS> 0.00000 -380.75167 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 -999.86661 226.84478 -1226.71139 274.73763 DYNA PROP> 21.01002 -997.63610 233.53637 2.23051 838.72894 DYNA INTERN> 86.54006 104.95583 0.00000 33.78946 41.88783 DYNA EXTERN> -174.08817 -1165.13956 0.00000 -154.65683 0.00000 DYNA PRESS> 0.00000 -559.15263 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 -999.62730 245.06469 -1244.69198 296.80423 DYNA PROP> 21.05248 -997.76601 252.19391 1.86129 336.59501 DYNA INTERN> 72.60221 113.99126 0.00000 34.62781 28.89192 DYNA EXTERN> -170.40476 -1171.89111 0.00000 -152.50932 0.00000 DYNA PRESS> 0.00000 -224.39667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.95133 243.69866 -1243.64999 295.14980 AVER PROP> 20.72919 -997.71972 250.39726 2.23161 259.29302 AVER INTERN> 77.75928 111.75863 0.00000 36.06325 36.43507 AVER EXTERN> -174.87363 -1180.38274 0.00000 -150.40984 0.00000 AVER PRESS> 0.00000 -172.86201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1540.00000 0.37628 8.45004 8.67998 10.23406 FLUC PROP> 0.62912 0.11005 8.23527 0.39653 271.19585 FLUC INTERN> 5.85284 7.01900 0.00000 4.45093 4.51970 FLUC EXTERN> 7.13794 7.50289 0.00000 3.40003 0.00000 FLUC PRESS> 0.00000 180.79723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28378663E-04 2.28378663E-04 E AT STEP 0 : -997.83402 -997.83402 CORR. COEFFICIENT : 0.59908342 0.59908342 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62730 245.06469 -1244.69198 296.80423 DYNA PROP> 21.05248 -998.30165 252.19391 1.32565 336.59501 DYNA INTERN> 72.60221 113.99126 0.00000 34.62781 28.89192 DYNA EXTERN> -170.40476 -1171.89111 0.00000 -152.50932 0.00000 DYNA PRESS> 0.00000 -224.39667 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 -1000.57428 253.86761 -1254.44189 307.46568 DYNA PROP> 19.95587 -997.63237 260.06923 2.94192 724.45682 DYNA INTERN> 75.16562 116.98188 0.00000 34.80822 30.36177 DYNA EXTERN> -172.48330 -1186.19170 0.00000 -153.08438 0.00000 DYNA PRESS> 0.00000 -482.97121 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 -999.26756 252.29213 -1251.55969 305.55759 DYNA PROP> 22.01073 -997.71861 259.52426 1.54894 -196.38877 DYNA INTERN> 84.97801 105.58150 0.00000 34.74959 33.71076 DYNA EXTERN> -178.58590 -1182.78591 0.00000 -149.20775 0.00000 DYNA PRESS> 0.00000 130.92584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26756 252.29213 -1251.55969 305.55759 DYNA PROP> 22.01073 -997.18569 259.52426 2.08187 -196.38877 DYNA INTERN> 84.97801 105.58150 0.00000 34.74959 33.71076 DYNA EXTERN> -178.58590 -1182.78591 0.00000 -149.20775 0.00000 DYNA PRESS> 0.00000 130.92584 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 -999.81183 247.66161 -1247.47344 299.94944 DYNA PROP> 20.93060 -997.55046 254.30923 2.26137 230.84878 DYNA INTERN> 83.92586 107.48145 0.00000 38.58385 40.33926 DYNA EXTERN> -182.99317 -1186.09640 0.00000 -148.71428 0.00000 DYNA PRESS> 0.00000 -153.89918 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 -999.28204 245.34596 -1244.62800 297.14489 DYNA PROP> 21.61852 -997.62418 252.53620 1.65786 429.12689 DYNA INTERN> 79.33029 115.11537 0.00000 40.38000 37.61706 DYNA EXTERN> -186.15558 -1181.73284 0.00000 -149.18230 0.00000 DYNA PRESS> 0.00000 -286.08459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.28204 245.34596 -1244.62800 297.14489 DYNA PROP> 21.61852 -994.81930 252.53620 4.46274 429.12689 DYNA INTERN> 79.33029 115.11537 0.00000 40.38000 37.61706 DYNA EXTERN> -186.15558 -1181.73284 0.00000 -149.18230 0.00000 DYNA PRESS> 0.00000 -286.08459 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 -999.62713 244.45021 -1244.07734 296.06003 DYNA PROP> 20.74358 -997.53746 251.27543 2.08967 -256.10799 DYNA INTERN> 76.86592 114.81764 0.00000 40.66102 36.22926 DYNA EXTERN> -171.80211 -1191.47526 0.00000 -149.37382 0.00000 DYNA PRESS> 0.00000 170.73866 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 -999.63475 239.06849 -1238.70324 289.54209 DYNA PROP> 21.36835 -997.73710 246.14852 1.89765 649.48710 DYNA INTERN> 85.32025 114.29632 0.00000 40.47427 38.90176 DYNA EXTERN> -184.08500 -1181.04167 0.00000 -152.56916 0.00000 DYNA PRESS> 0.00000 -432.99140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.63475 239.06849 -1238.70324 289.54209 DYNA PROP> 21.36835 -997.59973 246.14852 2.03502 649.48710 DYNA INTERN> 85.32025 114.29632 0.00000 40.47427 38.90176 DYNA EXTERN> -184.08500 -1181.04167 0.00000 -152.56916 0.00000 DYNA PRESS> 0.00000 -432.99140 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 -1000.49226 252.06090 -1252.55317 305.27754 DYNA PROP> 20.43338 -997.66717 258.40806 2.82509 591.28511 DYNA INTERN> 78.36840 106.43060 0.00000 41.09837 33.80603 DYNA EXTERN> -184.35428 -1173.33421 0.00000 -154.56808 0.00000 DYNA PRESS> 0.00000 -394.19007 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 -999.72431 237.43351 -1237.15781 287.56191 DYNA PROP> 21.29027 -997.74468 244.38158 1.97962 30.12255 DYNA INTERN> 75.46491 115.35326 0.00000 40.48440 39.59666 DYNA EXTERN> -169.94858 -1185.21856 0.00000 -152.88990 0.00000 DYNA PRESS> 0.00000 -20.08170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770800 1541.60000 -999.72431 237.43351 -1237.15781 287.56191 DYNA PROP> 21.29027 -998.04761 244.38158 1.67670 30.12255 DYNA INTERN> 75.46491 115.35326 0.00000 40.48440 39.59666 DYNA EXTERN> -169.94858 -1185.21856 0.00000 -152.88990 0.00000 DYNA PRESS> 0.00000 -20.08170 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 -1000.60635 254.16602 -1254.77237 307.82710 DYNA PROP> 20.10738 -997.57071 260.31506 3.03564 476.31432 DYNA INTERN> 73.33816 104.24102 0.00000 36.35542 37.75888 DYNA EXTERN> -168.07808 -1183.58252 0.00000 -154.80525 0.00000 DYNA PRESS> 0.00000 -317.54288 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 -999.99078 243.35080 -1243.34158 294.72850 DYNA PROP> 20.44045 -997.70631 249.90401 2.28447 390.63725 DYNA INTERN> 75.68119 110.89119 0.00000 34.53705 40.66060 DYNA EXTERN> -178.45754 -1171.27323 0.00000 -155.38084 0.00000 DYNA PRESS> 0.00000 -260.42483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.88440 245.91239 -1245.79679 297.83091 AVER PROP> 20.84599 -997.64824 252.62125 2.23616 248.60238 AVER INTERN> 78.09601 111.42583 0.00000 40.19431 37.06558 AVER EXTERN> -178.11095 -1182.77346 0.00000 -151.69411 0.00000 AVER PRESS> 0.00000 -165.73492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1542.00000 0.39256 8.42724 8.68599 10.20645 FLUC PROP> 0.65736 0.07240 8.18352 0.42309 260.57732 FLUC INTERN> 6.13653 6.50086 0.00000 3.91392 4.23410 FLUC EXTERN> 6.90715 6.45170 0.00000 2.18248 0.00000 FLUC PRESS> 0.00000 173.71822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.87814872E-05 -2.87814872E-05 E AT STEP 0 : -997.63383 -997.63383 CORR. COEFFICIENT : -0.11475520 -0.11475520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.99078 243.35080 -1243.34158 294.72850 DYNA PROP> 20.44045 -1000.16912 249.90401 -0.17835 390.63725 DYNA INTERN> 75.68119 110.89119 0.00000 34.53705 40.66060 DYNA EXTERN> -178.45754 -1171.27323 0.00000 -155.38084 0.00000 DYNA PRESS> 0.00000 -260.42483 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 -999.88416 246.44283 -1246.32698 298.47334 DYNA PROP> 20.68161 -997.70664 253.15596 2.17752 133.38936 DYNA INTERN> 82.14161 105.33172 0.00000 38.75495 40.94580 DYNA EXTERN> -181.83449 -1178.57697 0.00000 -153.08960 0.00000 DYNA PRESS> 0.00000 -88.92624 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 -999.65889 245.87654 -1245.53543 297.78750 DYNA PROP> 21.32676 -997.69568 252.75391 1.96321 582.43502 DYNA INTERN> 81.17657 105.85848 0.00000 36.21372 37.14444 DYNA EXTERN> -175.16153 -1181.51318 0.00000 -149.25394 0.00000 DYNA PRESS> 0.00000 -388.29001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65889 245.87654 -1245.53543 297.78750 DYNA PROP> 21.32676 -996.97179 252.75391 2.68710 582.43502 DYNA INTERN> 81.17657 105.85848 0.00000 36.21372 37.14444 DYNA EXTERN> -175.16153 -1181.51318 0.00000 -149.25394 0.00000 DYNA PRESS> 0.00000 -388.29001 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 -1000.14708 241.56038 -1241.70746 292.56008 DYNA PROP> 20.43044 -997.65952 248.02532 2.48757 239.83034 DYNA INTERN> 70.90385 108.17559 0.00000 50.38476 44.14346 DYNA EXTERN> -172.34045 -1197.50731 0.00000 -145.46735 0.00000 DYNA PRESS> 0.00000 -159.88689 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 -999.54847 244.13764 -1243.68611 295.68147 DYNA PROP> 21.30043 -997.67606 251.13756 1.87240 387.67292 DYNA INTERN> 78.74454 107.22103 0.00000 43.02242 37.74213 DYNA EXTERN> -169.13613 -1194.78281 0.00000 -146.49730 0.00000 DYNA PRESS> 0.00000 -258.44862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.54847 244.13764 -1243.68611 295.68147 DYNA PROP> 21.30043 -996.24993 251.13756 3.29853 387.67292 DYNA INTERN> 78.74454 107.22103 0.00000 43.02242 37.74213 DYNA EXTERN> -169.13613 -1194.78281 0.00000 -146.49730 0.00000 DYNA PRESS> 0.00000 -258.44862 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 -999.80406 240.05318 -1239.85724 290.73467 DYNA PROP> 20.91640 -997.65200 246.82313 2.15206 138.26367 DYNA INTERN> 74.27055 114.53149 0.00000 45.44261 33.20558 DYNA EXTERN> -182.05158 -1176.45680 0.00000 -148.79907 0.00000 DYNA PRESS> 0.00000 -92.17578 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 -999.43716 227.64413 -1227.08129 275.70574 DYNA PROP> 21.54939 -997.71292 234.87493 1.72423 608.84599 DYNA INTERN> 84.86223 108.34024 0.00000 37.67211 36.76411 DYNA EXTERN> -167.44167 -1176.05262 0.00000 -151.22569 0.00000 DYNA PRESS> 0.00000 -405.89733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.43716 227.64413 -1227.08129 275.70574 DYNA PROP> 21.54939 -996.58739 234.87493 2.84977 608.84599 DYNA INTERN> 84.86223 108.34024 0.00000 37.67211 36.76411 DYNA EXTERN> -167.44167 -1176.05262 0.00000 -151.22569 0.00000 DYNA PRESS> 0.00000 -405.89733 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 -1000.08851 254.90183 -1254.99034 308.71825 DYNA PROP> 20.50778 -997.60522 261.40646 2.48329 196.55412 DYNA INTERN> 70.07207 104.87357 0.00000 29.46823 36.63152 DYNA EXTERN> -169.86777 -1177.39428 0.00000 -148.77367 0.00000 DYNA PRESS> 0.00000 -131.03608 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 -999.53498 237.34739 -1236.88237 287.45762 DYNA PROP> 21.18529 -997.54694 244.33246 1.98804 -130.88255 DYNA INTERN> 75.40749 129.47211 0.00000 35.49124 38.03425 DYNA EXTERN> -176.38453 -1191.46491 0.00000 -147.43803 0.00000 DYNA PRESS> 0.00000 87.25503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.53498 237.34739 -1236.88237 287.45762 DYNA PROP> 21.18529 -994.96979 244.33246 4.56520 -130.88255 DYNA INTERN> 75.40749 129.47211 0.00000 35.49124 38.03425 DYNA EXTERN> -176.38453 -1191.46491 0.00000 -147.43803 0.00000 DYNA PRESS> 0.00000 87.25503 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 -1000.13565 248.01350 -1248.14915 300.37562 DYNA PROP> 20.12262 -997.55625 254.28908 2.57939 167.27174 DYNA INTERN> 79.00571 115.72991 0.00000 36.03023 33.86621 DYNA EXTERN> -184.91796 -1180.13935 0.00000 -147.72389 0.00000 DYNA PRESS> 0.00000 -111.51449 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 -999.84269 255.32053 -1255.16322 309.22535 DYNA PROP> 20.21480 -997.65914 261.69046 2.18355 172.91145 DYNA INTERN> 73.80817 99.77243 0.00000 36.50223 38.64448 DYNA EXTERN> -167.33056 -1186.74964 0.00000 -149.81033 0.00000 DYNA PRESS> 0.00000 -115.27430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.87232 244.31103 -1244.18335 295.89147 AVER PROP> 20.73730 -997.64777 250.98277 2.22454 251.80877 AVER INTERN> 76.50401 110.07174 0.00000 38.20197 38.06858 AVER EXTERN> -176.36977 -1181.37137 0.00000 -149.28851 0.00000 AVER PRESS> 0.00000 -167.87252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1544.00000 0.35722 8.38723 8.59442 10.15799 FLUC PROP> 0.61189 0.08005 8.18703 0.38259 257.02233 FLUC INTERN> 5.81532 6.89113 0.00000 4.93935 4.43540 FLUC EXTERN> 6.80347 8.51962 0.00000 2.23364 0.00000 FLUC PRESS> 0.00000 171.34822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07443966E-04 2.07443966E-04 E AT STEP 0 : -997.75160 -997.75160 CORR. COEFFICIENT : 0.74811878 0.74811878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.84269 255.32053 -1255.16322 309.22535 DYNA PROP> 20.21480 -998.21978 261.69046 1.62291 172.91145 DYNA INTERN> 73.80817 99.77243 0.00000 36.50223 38.64448 DYNA EXTERN> -167.33056 -1186.74964 0.00000 -149.81033 0.00000 DYNA PRESS> 0.00000 -115.27430 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 -998.93585 234.86199 -1233.79784 284.44749 DYNA PROP> 21.79209 -997.76819 242.25677 1.16766 -106.53946 DYNA INTERN> 91.76358 106.24679 0.00000 30.01207 40.48353 DYNA EXTERN> -168.57813 -1182.97937 0.00000 -150.74631 0.00000 DYNA PRESS> 0.00000 71.02631 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 -1000.49095 252.96122 -1253.45217 306.36793 DYNA PROP> 19.20411 -997.70373 258.95205 2.78722 708.06061 DYNA INTERN> 64.98066 114.81496 0.00000 37.44839 34.69924 DYNA EXTERN> -179.04483 -1170.12031 0.00000 -156.23028 0.00000 DYNA PRESS> 0.00000 -472.04041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.49095 252.96122 -1253.45217 306.36793 DYNA PROP> 19.20411 -996.95636 258.95205 3.53459 708.06061 DYNA INTERN> 64.98066 114.81496 0.00000 37.44839 34.69924 DYNA EXTERN> -179.04483 -1170.12031 0.00000 -156.23028 0.00000 DYNA PRESS> 0.00000 -472.04041 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 -1000.17302 242.96539 -1243.13841 294.26172 DYNA PROP> 20.12668 -997.83865 249.25256 2.33437 648.43838 DYNA INTERN> 74.99616 103.62871 0.00000 40.45356 36.57656 DYNA EXTERN> -172.27888 -1170.91657 0.00000 -155.59794 0.00000 DYNA PRESS> 0.00000 -432.29225 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 -1000.20953 255.26639 -1255.47592 309.15978 DYNA PROP> 19.69183 -997.67077 261.35286 2.53876 283.51406 DYNA INTERN> 71.21955 101.10823 0.00000 51.19567 37.90419 DYNA EXTERN> -183.21398 -1178.64509 0.00000 -155.04448 0.00000 DYNA PRESS> 0.00000 -189.00937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.20953 255.26639 -1255.47592 309.15978 DYNA PROP> 19.69183 -995.27648 261.35286 4.93305 283.51406 DYNA INTERN> 71.21955 101.10823 0.00000 51.19567 37.90419 DYNA EXTERN> -183.21398 -1178.64509 0.00000 -155.04448 0.00000 DYNA PRESS> 0.00000 -189.00937 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 -999.47889 246.37504 -1245.85393 298.39124 DYNA PROP> 20.84881 -997.62941 253.02207 1.84948 602.58776 DYNA INTERN> 77.97033 102.60045 0.00000 45.88253 37.84824 DYNA EXTERN> -195.79669 -1161.42816 0.00000 -152.93063 0.00000 DYNA PRESS> 0.00000 -401.72517 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 -1000.57783 246.60374 -1247.18158 298.66823 DYNA PROP> 19.30104 -997.36550 252.26853 3.21233 379.94300 DYNA INTERN> 69.92897 119.56203 0.00000 38.34600 40.55086 DYNA EXTERN> -186.79216 -1179.63349 0.00000 -149.14379 0.00000 DYNA PRESS> 0.00000 -253.29533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.57783 246.60374 -1247.18158 298.66823 DYNA PROP> 19.30104 -999.20418 252.26853 1.37365 379.94300 DYNA INTERN> 69.92897 119.56203 0.00000 38.34600 40.55086 DYNA EXTERN> -186.79216 -1179.63349 0.00000 -149.14379 0.00000 DYNA PRESS> 0.00000 -253.29533 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 -999.51416 242.23847 -1241.75263 293.38133 DYNA PROP> 21.11004 -997.48818 249.18489 2.02597 72.21578 DYNA INTERN> 78.20327 116.82585 0.00000 38.48045 37.59854 DYNA EXTERN> -172.32232 -1192.43810 0.00000 -148.10031 0.00000 DYNA PRESS> 0.00000 -48.14385 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 -1000.01422 247.03177 -1247.04599 299.18662 DYNA PROP> 19.60657 -997.49563 253.34975 2.51859 746.20215 DYNA INTERN> 83.14122 109.89273 0.00000 40.29921 32.07833 DYNA EXTERN> -187.12225 -1175.51984 0.00000 -149.81538 0.00000 DYNA PRESS> 0.00000 -497.46810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.01422 247.03177 -1247.04599 299.18662 DYNA PROP> 19.60657 -996.34386 253.34975 3.67036 746.20215 DYNA INTERN> 83.14122 109.89273 0.00000 40.29921 32.07833 DYNA EXTERN> -187.12225 -1175.51984 0.00000 -149.81538 0.00000 DYNA PRESS> 0.00000 -497.46810 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 -1000.04522 244.37656 -1244.42178 295.97082 DYNA PROP> 19.72991 -997.68151 250.87238 2.36371 46.23555 DYNA INTERN> 75.56417 112.24062 0.00000 31.67641 40.92180 DYNA EXTERN> -166.80404 -1187.47405 0.00000 -150.54669 0.00000 DYNA PRESS> 0.00000 -30.82370 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 -1000.11868 234.86904 -1234.98772 284.45602 DYNA PROP> 20.39469 -997.67167 241.28346 2.44702 477.61150 DYNA INTERN> 83.97957 105.96006 0.00000 34.98637 42.88323 DYNA EXTERN> -176.75890 -1170.45732 0.00000 -155.58073 0.00000 DYNA PRESS> 0.00000 -318.40767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.81262 243.33807 -1243.15068 294.71308 AVER PROP> 20.39341 -997.63992 249.85442 2.17270 238.64628 AVER INTERN> 75.32110 111.27422 0.00000 40.42114 37.88004 AVER EXTERN> -177.09779 -1179.08370 0.00000 -151.86569 0.00000 AVER PRESS> 0.00000 -159.09752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1546.00000 0.38508 8.12629 8.35698 9.84197 FLUC PROP> 0.64140 0.10861 7.90174 0.41044 256.96199 FLUC INTERN> 5.91545 7.40535 0.00000 4.97300 4.34722 FLUC EXTERN> 7.26506 8.44654 0.00000 2.76157 0.00000 FLUC PRESS> 0.00000 171.30800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22351848E-04 1.22351848E-04 E AT STEP 0 : -997.70116 -997.70116 CORR. COEFFICIENT : 0.32519074 0.32519074 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.11868 234.86904 -1234.98772 284.45602 DYNA PROP> 20.39469 -996.97276 241.28346 3.14593 477.61150 DYNA INTERN> 83.97957 105.96006 0.00000 34.98637 42.88323 DYNA EXTERN> -176.75890 -1170.45732 0.00000 -155.58073 0.00000 DYNA PRESS> 0.00000 -318.40767 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 -1000.31570 250.01210 -1250.32781 302.79618 DYNA PROP> 20.14431 -997.70668 256.32920 2.60902 373.31126 DYNA INTERN> 81.28906 105.70839 0.00000 28.60534 38.16549 DYNA EXTERN> -175.60123 -1174.63636 0.00000 -153.85850 0.00000 DYNA PRESS> 0.00000 -248.87417 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 -1000.14934 238.98706 -1239.13639 289.44346 DYNA PROP> 21.04513 -997.72146 245.59943 2.42788 -122.68529 DYNA INTERN> 75.05351 111.83723 0.00000 40.68381 38.93109 DYNA EXTERN> -173.75518 -1179.40579 0.00000 -152.48108 0.00000 DYNA PRESS> 0.00000 81.79019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773200 1546.40000 -1000.14934 238.98706 -1239.13639 289.44346 DYNA PROP> 21.04513 -998.00220 245.59943 2.14713 -122.68529 DYNA INTERN> 75.05351 111.83723 0.00000 40.68381 38.93109 DYNA EXTERN> -173.75518 -1179.40579 0.00000 -152.48108 0.00000 DYNA PRESS> 0.00000 81.79019 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 -1000.07605 250.15241 -1250.22846 302.96611 DYNA PROP> 20.86128 -997.74786 256.70507 2.32819 126.47604 DYNA INTERN> 78.38669 105.66013 0.00000 37.91806 39.41812 DYNA EXTERN> -180.26977 -1180.85784 0.00000 -150.48385 0.00000 DYNA PRESS> 0.00000 -84.31736 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 -999.73091 241.65577 -1241.38668 292.67561 DYNA PROP> 21.11932 -997.58346 248.51951 2.14745 477.17980 DYNA INTERN> 86.88334 99.57760 0.00000 45.32233 30.68050 DYNA EXTERN> -178.78641 -1178.25370 0.00000 -146.81034 0.00000 DYNA PRESS> 0.00000 -318.11987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.73091 241.65577 -1241.38668 292.67561 DYNA PROP> 21.11932 -997.04158 248.51951 2.68933 477.17980 DYNA INTERN> 86.88334 99.57760 0.00000 45.32233 30.68050 DYNA EXTERN> -178.78641 -1178.25370 0.00000 -146.81034 0.00000 DYNA PRESS> 0.00000 -318.11987 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 -999.47614 233.35320 -1232.82933 282.62015 DYNA PROP> 21.27842 -997.57883 240.29135 1.89731 558.07931 DYNA INTERN> 83.89795 102.50265 0.00000 51.83448 37.66573 DYNA EXTERN> -175.18620 -1186.50781 0.00000 -147.03614 0.00000 DYNA PRESS> 0.00000 -372.05287 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 -999.29838 237.72600 -1237.02438 287.91616 DYNA PROP> 21.91917 -997.59930 244.85208 1.69908 476.11924 DYNA INTERN> 83.47360 118.88857 0.00000 36.42972 36.78703 DYNA EXTERN> -187.53963 -1175.32232 0.00000 -149.74134 0.00000 DYNA PRESS> 0.00000 -317.41282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.29838 237.72600 -1237.02438 287.91616 DYNA PROP> 21.91917 -995.69748 244.85208 3.60090 476.11924 DYNA INTERN> 83.47360 118.88857 0.00000 36.42972 36.78703 DYNA EXTERN> -187.53963 -1175.32232 0.00000 -149.74134 0.00000 DYNA PRESS> 0.00000 -317.41282 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 -1000.05488 246.15060 -1246.20548 298.11941 DYNA PROP> 21.07556 -997.62420 252.89697 2.43068 274.85884 DYNA INTERN> 85.58238 115.04052 0.00000 36.76513 30.53291 DYNA EXTERN> -178.86140 -1184.55941 0.00000 -150.70559 0.00000 DYNA PRESS> 0.00000 -183.23923 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 -999.66037 252.25287 -1251.91324 305.51003 DYNA PROP> 21.54096 -997.59037 259.12537 2.07000 226.33935 DYNA INTERN> 78.45545 104.39622 0.00000 38.92641 42.56780 DYNA EXTERN> -172.69046 -1195.26533 0.00000 -148.30332 0.00000 DYNA PRESS> 0.00000 -150.89290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.66037 252.25287 -1251.91324 305.51003 DYNA PROP> 21.54096 -998.90772 259.12537 0.75265 226.33935 DYNA INTERN> 78.45545 104.39622 0.00000 38.92641 42.56780 DYNA EXTERN> -172.69046 -1195.26533 0.00000 -148.30332 0.00000 DYNA PRESS> 0.00000 -150.89290 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 -1000.11289 257.49920 -1257.61209 311.86401 DYNA PROP> 20.31769 -997.40880 263.70573 2.70409 -80.49090 DYNA INTERN> 72.51029 109.24025 0.00000 37.77105 34.09553 DYNA EXTERN> -177.19101 -1186.77951 0.00000 -147.25870 0.00000 DYNA PRESS> 0.00000 53.66060 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 -999.56581 251.86019 -1251.42600 305.03445 DYNA PROP> 21.03574 -997.53694 258.59645 2.02887 364.76836 DYNA INTERN> 82.72462 100.38784 0.00000 43.73048 35.15582 DYNA EXTERN> -180.38542 -1183.31093 0.00000 -149.72841 0.00000 DYNA PRESS> 0.00000 -243.17891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.86045 243.90084 -1243.76129 295.39467 AVER PROP> 20.83259 -997.62373 250.61434 2.23672 260.03403 AVER INTERN> 77.97205 110.87914 0.00000 41.18396 36.42149 AVER EXTERN> -176.98533 -1183.34048 0.00000 -149.89211 0.00000 AVER PRESS> 0.00000 -173.35602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1548.00000 0.34019 8.10025 8.30124 9.81042 FLUC PROP> 0.59269 0.09867 7.91965 0.35549 240.04448 FLUC INTERN> 5.88273 6.59340 0.00000 4.39913 4.59086 FLUC EXTERN> 6.00267 7.04986 0.00000 2.73206 0.00000 FLUC PRESS> 0.00000 160.02965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.66786390E-04 2.66786390E-04 E AT STEP 0 : -997.75725 -997.75725 CORR. COEFFICIENT : 0.78049240 0.78049240 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.56581 251.86019 -1251.42600 305.03445 DYNA PROP> 21.03574 -998.78399 258.59645 0.78182 364.76836 DYNA INTERN> 82.72462 100.38784 0.00000 43.73048 35.15582 DYNA EXTERN> -180.38542 -1183.31093 0.00000 -149.72841 0.00000 DYNA PRESS> 0.00000 -243.17891 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 -999.64524 233.25714 -1232.90238 282.50381 DYNA PROP> 20.54957 -997.55280 239.92191 2.09244 479.83074 DYNA INTERN> 74.16112 116.80976 0.00000 53.58178 36.69355 DYNA EXTERN> -180.38282 -1185.97195 0.00000 -147.79382 0.00000 DYNA PRESS> 0.00000 -319.88716 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 -999.47141 232.13032 -1231.60173 281.13908 DYNA PROP> 21.25746 -997.62035 239.05537 1.85106 452.17826 DYNA INTERN> 82.74647 112.79940 0.00000 54.35025 34.89094 DYNA EXTERN> -181.35163 -1185.06338 0.00000 -149.97377 0.00000 DYNA PRESS> 0.00000 -301.45217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.47141 232.13032 -1231.60173 281.13908 DYNA PROP> 21.25746 -998.21900 239.05537 1.25241 452.17826 DYNA INTERN> 82.74647 112.79940 0.00000 54.35025 34.89094 DYNA EXTERN> -181.35163 -1185.06338 0.00000 -149.97377 0.00000 DYNA PRESS> 0.00000 -301.45217 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 -999.40790 234.59915 -1234.00705 284.12915 DYNA PROP> 21.14132 -997.57049 241.60049 1.83741 567.48126 DYNA INTERN> 82.81337 125.45152 0.00000 43.63986 34.03717 DYNA EXTERN> -176.17190 -1192.04168 0.00000 -151.73538 0.00000 DYNA PRESS> 0.00000 -378.32084 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 -999.41398 242.38505 -1241.79904 293.55886 DYNA PROP> 20.58252 -997.68178 249.37028 1.73221 310.02749 DYNA INTERN> 77.32267 111.09242 0.00000 39.82913 34.20667 DYNA EXTERN> -175.84862 -1178.20291 0.00000 -150.19840 0.00000 DYNA PRESS> 0.00000 -206.68500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.41398 242.38505 -1241.79904 293.55886 DYNA PROP> 20.58252 -997.71689 249.37028 1.69709 310.02749 DYNA INTERN> 77.32267 111.09242 0.00000 39.82913 34.20667 DYNA EXTERN> -175.84862 -1178.20291 0.00000 -150.19840 0.00000 DYNA PRESS> 0.00000 -206.68500 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 -1000.21382 235.48267 -1235.69649 285.19921 DYNA PROP> 19.76952 -997.57361 241.67361 2.64021 -60.35524 DYNA INTERN> 72.82228 119.17335 0.00000 39.42675 39.02836 DYNA EXTERN> -175.30564 -1179.87708 0.00000 -150.96450 0.00000 DYNA PRESS> 0.00000 40.23683 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 -999.72057 253.11610 -1252.83667 306.55551 DYNA PROP> 21.16765 -997.57578 259.85208 2.14479 -3.66874 DYNA INTERN> 77.24057 102.69243 0.00000 29.37583 40.51110 DYNA EXTERN> -172.15618 -1178.79374 0.00000 -151.70667 0.00000 DYNA PRESS> 0.00000 2.44582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.72057 253.11610 -1252.83667 306.55551 DYNA PROP> 21.16765 -998.66539 259.85208 1.05518 -3.66874 DYNA INTERN> 77.24057 102.69243 0.00000 29.37583 40.51110 DYNA EXTERN> -172.15618 -1178.79374 0.00000 -151.70667 0.00000 DYNA PRESS> 0.00000 2.44582 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 -1000.36032 252.47021 -1252.83053 305.77326 DYNA PROP> 19.66601 -997.43055 258.55910 2.92978 588.00904 DYNA INTERN> 66.66494 118.41979 0.00000 43.86229 43.01117 DYNA EXTERN> -176.67200 -1197.05491 0.00000 -151.06182 0.00000 DYNA PRESS> 0.00000 -392.00602 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 -999.55381 239.43772 -1238.99153 289.98927 DYNA PROP> 21.35454 -997.43099 246.49905 2.12282 45.96396 DYNA INTERN> 80.60474 111.34855 0.00000 41.46092 39.35678 DYNA EXTERN> -186.39547 -1174.35178 0.00000 -151.01526 0.00000 DYNA PRESS> 0.00000 -30.64264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.55381 239.43772 -1238.99153 289.98927 DYNA PROP> 21.35454 -996.20967 246.49905 3.34413 45.96396 DYNA INTERN> 80.60474 111.34855 0.00000 41.46092 39.35678 DYNA EXTERN> -186.39547 -1174.35178 0.00000 -151.01526 0.00000 DYNA PRESS> 0.00000 -30.64264 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 -999.82427 248.24814 -1248.07241 300.65980 DYNA PROP> 21.12505 -997.44818 255.06267 2.37609 -99.26296 DYNA INTERN> 76.84126 114.20041 0.00000 37.40955 38.48183 DYNA EXTERN> -184.78302 -1176.86484 0.00000 -153.35760 0.00000 DYNA PRESS> 0.00000 66.17531 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 -999.90707 245.03481 -1244.94189 296.76806 DYNA PROP> 21.36973 -997.55898 251.99416 2.34809 683.03220 DYNA INTERN> 84.23451 105.46922 0.00000 39.18380 37.57088 DYNA EXTERN> -181.20899 -1172.46862 0.00000 -157.72270 0.00000 DYNA PRESS> 0.00000 -455.35480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.78434 244.63194 -1244.41628 296.28013 AVER PROP> 20.82580 -997.55693 251.31109 2.22742 243.36693 AVER INTERN> 77.29619 111.02661 0.00000 41.14345 36.62361 AVER EXTERN> -175.85925 -1183.65073 0.00000 -150.99617 0.00000 AVER PRESS> 0.00000 -162.24462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1550.00000 0.34979 8.60281 8.80561 10.41909 FLUC PROP> 0.59906 0.07913 8.41438 0.37910 264.22814 FLUC INTERN> 5.82186 7.16240 0.00000 5.57182 4.00768 FLUC EXTERN> 6.39485 8.43749 0.00000 2.01286 0.00000 FLUC PRESS> 0.00000 176.15209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.40183868E-04 1.40183868E-04 E AT STEP 0 : -997.62709 -997.62709 CORR. COEFFICIENT : 0.51142333 0.51142333 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.90707 245.03481 -1244.94189 296.76806 DYNA PROP> 21.36973 -996.07104 251.99416 3.83603 683.03220 DYNA INTERN> 84.23451 105.46922 0.00000 39.18380 37.57088 DYNA EXTERN> -181.20899 -1172.46862 0.00000 -157.72270 0.00000 DYNA PRESS> 0.00000 -455.35480 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 -1000.14669 248.38176 -1248.52844 300.82162 DYNA PROP> 20.39254 -997.60934 254.98635 2.53735 293.19937 DYNA INTERN> 73.12414 103.39899 0.00000 45.15842 38.67224 DYNA EXTERN> -172.01778 -1180.71095 0.00000 -156.15352 0.00000 DYNA PRESS> 0.00000 -195.46625 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 -999.14642 234.05107 -1233.19749 283.46536 DYNA PROP> 21.80703 -997.63682 241.62171 1.50960 247.16443 DYNA INTERN> 85.84915 111.86121 0.00000 39.54052 39.31252 DYNA EXTERN> -182.68654 -1170.02758 0.00000 -157.04676 0.00000 DYNA PRESS> 0.00000 -164.77629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14642 234.05107 -1233.19749 283.46536 DYNA PROP> 21.80703 -995.39487 241.62171 3.75155 247.16443 DYNA INTERN> 85.84915 111.86121 0.00000 39.54052 39.31252 DYNA EXTERN> -182.68654 -1170.02758 0.00000 -157.04676 0.00000 DYNA PRESS> 0.00000 -164.77629 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 -999.70124 240.73202 -1240.43327 291.55683 DYNA PROP> 21.06255 -997.66054 247.78087 2.04070 -129.06441 DYNA INTERN> 73.11208 124.67469 0.00000 31.51362 39.61825 DYNA EXTERN> -178.91872 -1175.38380 0.00000 -155.04939 0.00000 DYNA PRESS> 0.00000 86.04294 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 -999.53512 236.46978 -1236.00490 286.39472 DYNA PROP> 21.27849 -997.65449 243.73450 1.88063 93.99094 DYNA INTERN> 77.63548 104.47256 0.00000 32.63648 38.15745 DYNA EXTERN> -166.88243 -1171.74437 0.00000 -150.28007 0.00000 DYNA PRESS> 0.00000 -62.66063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.53512 236.46978 -1236.00490 286.39472 DYNA PROP> 21.27849 -997.08245 243.73450 2.45267 93.99094 DYNA INTERN> 77.63548 104.47256 0.00000 32.63648 38.15745 DYNA EXTERN> -166.88243 -1171.74437 0.00000 -150.28007 0.00000 DYNA PRESS> 0.00000 -62.66063 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 -999.82868 244.59407 -1244.42275 296.23426 DYNA PROP> 20.74295 -997.57268 251.23820 2.25600 106.92007 DYNA INTERN> 75.09676 110.59893 0.00000 35.61377 37.95494 DYNA EXTERN> -167.93435 -1187.89064 0.00000 -147.86216 0.00000 DYNA PRESS> 0.00000 -71.28005 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 -999.95683 249.06785 -1249.02468 301.65257 DYNA PROP> 20.56568 -997.47354 255.40408 2.48329 -98.43229 DYNA INTERN> 76.61160 108.88650 0.00000 36.25543 31.82225 DYNA EXTERN> -168.08103 -1184.65680 0.00000 -149.86263 0.00000 DYNA PRESS> 0.00000 65.62153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.95683 249.06785 -1249.02468 301.65257 DYNA PROP> 20.56568 -997.61897 255.40408 2.33786 -98.43229 DYNA INTERN> 76.61160 108.88650 0.00000 36.25543 31.82225 DYNA EXTERN> -168.08103 -1184.65680 0.00000 -149.86263 0.00000 DYNA PRESS> 0.00000 65.62153 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 -999.97996 232.99584 -1232.97580 282.18734 DYNA PROP> 20.72672 -997.53185 239.45390 2.44812 200.69370 DYNA INTERN> 80.96055 114.86762 0.00000 33.18194 35.11403 DYNA EXTERN> -164.99559 -1179.13866 0.00000 -152.96569 0.00000 DYNA PRESS> 0.00000 -133.79580 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 -999.84225 238.59714 -1238.43939 288.97122 DYNA PROP> 21.05162 -997.66175 245.22647 2.18050 294.54889 DYNA INTERN> 76.79635 109.85995 0.00000 38.66486 43.29984 DYNA EXTERN> -179.57531 -1172.75711 0.00000 -154.72798 0.00000 DYNA PRESS> 0.00000 -196.36593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.84225 238.59714 -1238.43939 288.97122 DYNA PROP> 21.05162 -998.32624 245.22647 1.51601 294.54889 DYNA INTERN> 76.79635 109.85995 0.00000 38.66486 43.29984 DYNA EXTERN> -179.57531 -1172.75711 0.00000 -154.72798 0.00000 DYNA PRESS> 0.00000 -196.36593 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 -999.82926 242.27159 -1242.10085 293.42145 DYNA PROP> 20.51359 -997.63174 248.87206 2.19752 640.30104 DYNA INTERN> 83.25058 102.10578 0.00000 39.52809 37.86182 DYNA EXTERN> -169.27528 -1182.14916 0.00000 -153.42269 0.00000 DYNA PRESS> 0.00000 -426.86736 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 -999.15891 241.88094 -1241.03986 292.94832 DYNA PROP> 21.45134 -997.65317 249.05827 1.50574 68.60871 DYNA INTERN> 86.91637 105.12460 0.00000 44.42973 35.83258 DYNA EXTERN> -181.65740 -1181.10976 0.00000 -150.57597 0.00000 DYNA PRESS> 0.00000 -45.73914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.83994 243.92284 -1243.76278 295.42132 AVER PROP> 20.79966 -997.61293 250.60644 2.22700 269.38742 AVER INTERN> 78.17410 107.05860 0.00000 39.23138 38.02785 AVER EXTERN> -175.47260 -1177.22972 0.00000 -153.55240 0.00000 AVER PRESS> 0.00000 -179.59162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1552.00000 0.36946 7.91550 8.15200 9.58667 FLUC PROP> 0.61347 0.06768 7.69198 0.39863 240.86712 FLUC INTERN> 5.81486 6.74583 0.00000 3.94726 4.38222 FLUC EXTERN> 6.38916 5.54570 0.00000 2.97983 0.00000 FLUC PRESS> 0.00000 160.57808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32277228E-05 2.32277228E-05 E AT STEP 0 : -997.62456 -997.62456 CORR. COEFFICIENT : 9.90722445E-02 9.90722445E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.15891 241.88094 -1241.03986 292.94832 DYNA PROP> 21.45134 -996.86717 249.05827 2.29174 68.60871 DYNA INTERN> 86.91637 105.12460 0.00000 44.42973 35.83258 DYNA EXTERN> -181.65740 -1181.10976 0.00000 -150.57597 0.00000 DYNA PRESS> 0.00000 -45.73914 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 -999.90994 257.10052 -1257.01046 311.38115 DYNA PROP> 20.26017 -997.54775 263.72780 2.36219 -135.10842 DYNA INTERN> 72.30609 109.47650 0.00000 35.36167 39.95272 DYNA EXTERN> -178.01596 -1190.88349 0.00000 -145.20799 0.00000 DYNA PRESS> 0.00000 90.07228 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 -999.92489 256.60503 -1256.52993 310.78105 DYNA PROP> 20.83874 -997.51205 263.30839 2.41284 184.13798 DYNA INTERN> 76.38374 110.30398 0.00000 32.31603 32.42736 DYNA EXTERN> -175.27535 -1185.94027 0.00000 -146.74541 0.00000 DYNA PRESS> 0.00000 -122.75865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.92489 256.60503 -1256.52993 310.78105 DYNA PROP> 20.83874 -996.25945 263.30839 3.66544 184.13798 DYNA INTERN> 76.38374 110.30398 0.00000 32.31603 32.42736 DYNA EXTERN> -175.27535 -1185.94027 0.00000 -146.74541 0.00000 DYNA PRESS> 0.00000 -122.75865 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 -999.98758 254.08128 -1254.06886 307.72447 DYNA PROP> 20.34742 -997.59412 260.76683 2.39346 433.22392 DYNA INTERN> 80.24748 106.42388 0.00000 36.60779 32.47011 DYNA EXTERN> -174.12556 -1188.23135 0.00000 -147.46120 0.00000 DYNA PRESS> 0.00000 -288.81594 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 -999.66643 248.14053 -1247.80696 300.52947 DYNA PROP> 20.95678 -997.54403 254.95415 2.12240 250.91652 DYNA INTERN> 79.13524 107.57135 0.00000 38.83402 33.22652 DYNA EXTERN> -173.35711 -1185.06896 0.00000 -148.14802 0.00000 DYNA PRESS> 0.00000 -167.27768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.66643 248.14053 -1247.80696 300.52947 DYNA PROP> 20.95678 -995.33080 254.95415 4.33563 250.91652 DYNA INTERN> 79.13524 107.57135 0.00000 38.83402 33.22652 DYNA EXTERN> -173.35711 -1185.06896 0.00000 -148.14802 0.00000 DYNA PRESS> 0.00000 -167.27768 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 -1000.18755 241.34645 -1241.53400 292.30098 DYNA PROP> 20.01777 -997.43044 247.60413 2.75712 67.92517 DYNA INTERN> 69.87542 105.41698 0.00000 38.25021 35.12213 DYNA EXTERN> -167.60145 -1175.29065 0.00000 -147.30664 0.00000 DYNA PRESS> 0.00000 -45.28345 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 -999.12743 246.39589 -1245.52332 298.41649 DYNA PROP> 21.89622 -997.60211 253.62175 1.52532 -91.15098 DYNA INTERN> 83.21689 111.17833 0.00000 31.81168 37.34751 DYNA EXTERN> -165.16945 -1194.62548 0.00000 -149.28279 0.00000 DYNA PRESS> 0.00000 60.76732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.12743 246.39589 -1245.52332 298.41649 DYNA PROP> 21.89622 -999.88742 253.62175 -0.75999 -91.15098 DYNA INTERN> 83.21689 111.17833 0.00000 31.81168 37.34751 DYNA EXTERN> -165.16945 -1194.62548 0.00000 -149.28279 0.00000 DYNA PRESS> 0.00000 60.76732 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 -1000.02159 249.40078 -1249.42237 302.05579 DYNA PROP> 20.06657 -997.51499 255.64038 2.50661 242.50743 DYNA INTERN> 70.87489 108.13401 0.00000 30.51227 40.49308 DYNA EXTERN> -165.97999 -1182.91060 0.00000 -150.54604 0.00000 DYNA PRESS> 0.00000 -161.67162 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 -999.57898 243.52052 -1243.09950 294.93406 DYNA PROP> 21.09483 -997.57584 250.31290 2.00314 311.59869 DYNA INTERN> 72.46690 107.45699 0.00000 34.53491 40.71153 DYNA EXTERN> -167.13216 -1179.42870 0.00000 -151.70896 0.00000 DYNA PRESS> 0.00000 -207.73246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.57898 243.52052 -1243.09950 294.93406 DYNA PROP> 21.09483 -996.33126 250.31290 3.24771 311.59869 DYNA INTERN> 72.46690 107.45699 0.00000 34.53491 40.71153 DYNA EXTERN> -167.13216 -1179.42870 0.00000 -151.70896 0.00000 DYNA PRESS> 0.00000 -207.73246 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 -1000.23529 252.09213 -1252.32742 305.31536 DYNA PROP> 19.89818 -997.49588 258.18316 2.73941 206.60893 DYNA INTERN> 80.43385 98.64750 0.00000 36.56909 34.16114 DYNA EXTERN> -172.72953 -1178.18350 0.00000 -151.22597 0.00000 DYNA PRESS> 0.00000 -137.73929 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 -999.66638 244.63936 -1244.30575 296.28912 DYNA PROP> 20.84833 -997.59370 251.62631 2.07268 187.22847 DYNA INTERN> 81.49824 88.73406 0.00000 45.15571 39.96993 DYNA EXTERN> -164.41290 -1180.64414 0.00000 -154.60665 0.00000 DYNA PRESS> 0.00000 -124.81898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.76096 243.37608 -1243.13705 294.75912 AVER PROP> 20.73143 -997.53596 250.04967 2.22500 236.72358 AVER INTERN> 77.98645 109.66866 0.00000 38.43580 36.39614 AVER EXTERN> -175.53371 -1180.87148 0.00000 -149.21890 0.00000 AVER PRESS> 0.00000 -157.81572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1554.00000 0.33602 8.44497 8.66286 10.22792 FLUC PROP> 0.59435 0.04913 8.28371 0.36276 249.46453 FLUC INTERN> 6.16709 6.86108 0.00000 4.62790 4.34247 FLUC EXTERN> 7.96374 7.43430 0.00000 2.14189 0.00000 FLUC PRESS> 0.00000 166.30969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44567139E-05 1.44567139E-05 E AT STEP 0 : -997.54320 -997.54320 CORR. COEFFICIENT : 8.49489647E-02 8.49489647E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.66638 244.63936 -1244.30575 296.28912 DYNA PROP> 20.84833 -996.71273 251.62631 2.95365 187.22847 DYNA INTERN> 81.49824 88.73406 0.00000 45.15571 39.96993 DYNA EXTERN> -164.41290 -1180.64414 0.00000 -154.60665 0.00000 DYNA PRESS> 0.00000 -124.81898 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 -999.30211 228.46564 -1227.76775 276.70069 DYNA PROP> 22.13179 -997.54707 235.85374 1.75504 206.44059 DYNA INTERN> 87.34837 108.99735 0.00000 34.58835 36.39807 DYNA EXTERN> -162.86369 -1180.42283 0.00000 -151.81337 0.00000 DYNA PRESS> 0.00000 -137.62706 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 -999.93187 239.25990 -1239.19177 289.77390 DYNA PROP> 20.80784 -997.47079 246.01201 2.46108 280.30241 DYNA INTERN> 76.11113 123.40724 0.00000 33.17374 34.04165 DYNA EXTERN> -184.07668 -1170.20381 0.00000 -151.64505 0.00000 DYNA PRESS> 0.00000 -186.86828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03529 OLD TEMPERATURE - 289.7739 NEW TEMPERATURE - 310.5894 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7287306 VELOCITY : 5.59209548E-14 4.96082829E-14 -2.19797975E-02 ANGULAR MOMENTUM : -20.128495 14.121991 1.27143778E-09 KINETIC ENERGY : 0.84959154 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.59676 255.59501 -1239.19177 309.55778 DYNA PROP> 20.80784 -981.34602 262.35153 2.25074 282.45897 DYNA INTERN> 76.11113 123.40724 0.00000 33.17374 34.04165 DYNA EXTERN> -184.07668 -1170.20381 0.00000 -151.64505 0.00000 DYNA PRESS> 0.00000 -188.30598 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 -983.67400 264.63649 -1248.31049 320.50816 DYNA PROP> 20.51689 -980.84656 271.23185 2.82744 -423.17885 DYNA INTERN> 70.71159 102.22401 0.00000 41.77624 38.40638 DYNA EXTERN> -166.46160 -1185.19849 0.00000 -149.76862 0.00000 DYNA PRESS> 0.00000 282.11923 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 -982.70577 260.50227 -1243.20805 315.50110 DYNA PROP> 22.11685 -980.83598 267.98670 1.86979 113.63143 DYNA INTERN> 90.11082 115.92705 0.00000 32.70392 30.18469 DYNA EXTERN> -181.12240 -1182.74241 0.00000 -148.26972 0.00000 DYNA PRESS> 0.00000 -75.75429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98419 OLD TEMPERATURE - 315.5011 NEW TEMPERATURE - 305.6051 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7372774 VELOCITY : -1.04533454E-15 -7.17327524E-15 -1.49824536E-03 ANGULAR MOMENTUM : 20.414210 79.494004 4.06640273E-12 KINETIC ENERGY : 3.94755954E-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> 777400 1554.80000 -990.89575 252.31230 -1243.20805 305.58201 DYNA PROP> 22.11685 -988.40142 259.79385 2.49433 112.68119 DYNA INTERN> 90.11082 115.92705 0.00000 32.70392 30.18469 DYNA EXTERN> -181.12240 -1182.74241 0.00000 -148.26972 0.00000 DYNA PRESS> 0.00000 -75.12079 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 -991.33475 255.03395 -1246.36869 308.87827 DYNA PROP> 21.91736 -989.09617 262.11708 2.23858 611.48008 DYNA INTERN> 82.13497 102.33574 0.00000 38.86923 35.76867 DYNA EXTERN> -170.46746 -1186.86040 0.00000 -148.14944 0.00000 DYNA PRESS> 0.00000 -407.65338 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 -991.86993 268.18963 -1260.05956 324.81145 DYNA PROP> 20.49945 -989.00246 274.69920 2.86747 -94.28651 DYNA INTERN> 75.54567 100.48065 0.00000 38.91075 37.98593 DYNA EXTERN> -171.36905 -1194.00981 0.00000 -147.60369 0.00000 DYNA PRESS> 0.00000 62.85767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.86993 268.18963 -1260.05956 324.81145 DYNA PROP> 20.49945 -988.06988 274.69920 3.80006 -94.28651 DYNA INTERN> 75.54567 100.48065 0.00000 38.91075 37.98593 DYNA EXTERN> -171.36905 -1194.00981 0.00000 -147.60369 0.00000 DYNA PRESS> 0.00000 62.85767 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 -992.37632 254.51795 -1246.89427 308.25333 DYNA PROP> 20.46105 -989.20387 260.92374 3.17245 400.64124 DYNA INTERN> 79.29043 105.82398 0.00000 39.22382 39.85064 DYNA EXTERN> -187.65915 -1167.61736 0.00000 -155.80664 0.00000 DYNA PRESS> 0.00000 -267.09416 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 -991.71131 238.44387 -1230.15517 288.78559 DYNA PROP> 21.69811 -989.35207 245.66290 2.35924 405.05189 DYNA INTERN> 84.16765 108.26900 0.00000 40.48728 33.24606 DYNA EXTERN> -171.47149 -1165.97369 0.00000 -158.87997 0.00000 DYNA PRESS> 0.00000 -270.03459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.71131 238.44387 -1230.15517 288.78559 DYNA PROP> 21.69811 -988.04087 245.66290 3.67043 405.05189 DYNA INTERN> 84.16765 108.26900 0.00000 40.48728 33.24606 DYNA EXTERN> -171.47149 -1165.97369 0.00000 -158.87997 0.00000 DYNA PRESS> 0.00000 -270.03459 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 -991.24484 252.15878 -1243.40362 305.39607 DYNA PROP> 21.80550 -989.32795 259.80787 1.91689 130.00270 DYNA INTERN> 83.41468 114.34132 0.00000 33.29417 28.69067 DYNA EXTERN> -169.39041 -1179.68498 0.00000 -154.06906 0.00000 DYNA PRESS> 0.00000 -86.66847 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 -991.99214 260.12763 -1252.11976 315.04735 DYNA PROP> 20.49555 -989.19552 266.80839 2.79662 367.43708 DYNA INTERN> 80.61676 112.49340 0.00000 39.99791 35.29736 DYNA EXTERN> -177.10891 -1191.78126 0.00000 -151.63502 0.00000 DYNA PRESS> 0.00000 -244.95806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.54220 246.42472 -1237.96692 298.45141 AVER PROP> 21.33505 -989.19398 253.46558 2.34822 262.96036 AVER INTERN> 82.42619 108.24784 0.00000 38.53028 36.52669 AVER EXTERN> -174.39683 -1177.43313 0.00000 -151.86795 0.00000 AVER PRESS> 0.00000 -175.30691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1556.00000 5.26335 8.84242 8.23546 10.70928 FLUC PROP> 0.62869 5.27653 8.66263 0.39356 279.67923 FLUC INTERN> 6.57398 6.63665 0.00000 4.15710 4.06279 FLUC EXTERN> 6.30566 7.62990 0.00000 3.69279 0.00000 FLUC PRESS> 0.00000 186.45282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.87300558E-03 3.87300558E-03 E AT STEP 0 : -991.13242 -991.13242 CORR. COEFFICIENT : 0.21188934 0.21188934 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.99214 260.12763 -1252.11976 315.04735 DYNA PROP> 20.49555 -986.14960 266.80839 5.84254 367.43708 DYNA INTERN> 80.61676 112.49340 0.00000 39.99791 35.29736 DYNA EXTERN> -177.10891 -1191.78126 0.00000 -151.63502 0.00000 DYNA PRESS> 0.00000 -244.95806 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 -991.96776 257.46245 -1249.43021 311.81949 DYNA PROP> 20.90061 -989.03114 264.10736 2.93662 312.41351 DYNA INTERN> 82.50991 112.28857 0.00000 46.35859 34.88442 DYNA EXTERN> -188.68323 -1189.57446 0.00000 -147.21400 0.00000 DYNA PRESS> 0.00000 -208.27567 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 -991.83528 256.54420 -1248.37949 310.70738 DYNA PROP> 20.75211 -989.10942 263.33580 2.72586 23.60863 DYNA INTERN> 71.96970 101.91096 0.00000 56.04016 35.19241 DYNA EXTERN> -177.08373 -1186.10007 0.00000 -150.30892 0.00000 DYNA PRESS> 0.00000 -15.73908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.83528 256.54420 -1248.37949 310.70738 DYNA PROP> 20.75211 -989.87733 263.33580 1.95796 23.60863 DYNA INTERN> 71.96970 101.91096 0.00000 56.04016 35.19241 DYNA EXTERN> -177.08373 -1186.10007 0.00000 -150.30892 0.00000 DYNA PRESS> 0.00000 -15.73908 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 -991.04775 240.64847 -1231.69622 291.45565 DYNA PROP> 21.64006 -989.12917 248.28858 1.91858 314.19451 DYNA INTERN> 87.38103 111.87343 0.00000 43.61776 37.51561 DYNA EXTERN> -183.55185 -1175.80647 0.00000 -152.72572 0.00000 DYNA PRESS> 0.00000 -209.46301 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 -991.00166 243.97625 -1234.97791 295.48601 DYNA PROP> 21.72288 -989.11521 251.74465 1.88645 166.63221 DYNA INTERN> 78.66093 116.83238 0.00000 40.30944 38.61527 DYNA EXTERN> -177.17188 -1182.18610 0.00000 -150.03795 0.00000 DYNA PRESS> 0.00000 -111.08814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.00166 243.97625 -1234.97791 295.48601 DYNA PROP> 21.72288 -988.17226 251.74465 2.82940 166.63221 DYNA INTERN> 78.66093 116.83238 0.00000 40.30944 38.61527 DYNA EXTERN> -177.17188 -1182.18610 0.00000 -150.03795 0.00000 DYNA PRESS> 0.00000 -111.08814 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 -991.17359 244.39935 -1235.57294 295.99843 DYNA PROP> 22.21076 -989.12333 252.04270 2.05026 -346.31178 DYNA INTERN> 78.14535 105.58557 0.00000 40.93123 39.32159 DYNA EXTERN> -171.77844 -1176.77485 0.00000 -151.00338 0.00000 DYNA PRESS> 0.00000 230.87452 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 -991.50399 254.27806 -1245.78205 307.96279 DYNA PROP> 21.72330 -989.11384 261.44673 2.39015 413.13925 DYNA INTERN> 81.38158 118.39309 0.00000 39.38026 33.37340 DYNA EXTERN> -188.20665 -1178.29286 0.00000 -151.81087 0.00000 DYNA PRESS> 0.00000 -275.42617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.50399 254.27806 -1245.78205 307.96279 DYNA PROP> 21.72330 -989.56921 261.44673 1.93478 413.13925 DYNA INTERN> 81.38158 118.39309 0.00000 39.38026 33.37340 DYNA EXTERN> -188.20665 -1178.29286 0.00000 -151.81087 0.00000 DYNA PRESS> 0.00000 -275.42617 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 -991.45618 234.78605 -1226.24223 284.35551 DYNA PROP> 20.89204 -989.12346 241.77986 2.33271 455.33187 DYNA INTERN> 86.16636 121.54177 0.00000 41.33519 38.43784 DYNA EXTERN> -174.86176 -1186.41300 0.00000 -152.44862 0.00000 DYNA PRESS> 0.00000 -303.55458 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 -991.32602 254.64248 -1245.96849 308.40415 DYNA PROP> 21.15190 -989.12301 261.59952 2.20301 170.71119 DYNA INTERN> 79.11930 110.64607 0.00000 32.31071 32.59374 DYNA EXTERN> -173.18360 -1174.06563 0.00000 -153.38909 0.00000 DYNA PRESS> 0.00000 -113.80746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.32602 254.64248 -1245.96849 308.40415 DYNA PROP> 21.15190 -991.48308 261.59952 -0.15706 170.71119 DYNA INTERN> 79.11930 110.64607 0.00000 32.31071 32.59374 DYNA EXTERN> -173.18360 -1174.06563 0.00000 -153.38909 0.00000 DYNA PRESS> 0.00000 -113.80746 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 -991.58130 264.89953 -1256.48083 320.82673 DYNA PROP> 19.77360 -989.12390 271.33878 2.45740 -111.79657 DYNA INTERN> 76.83872 104.78599 0.00000 46.03097 29.22676 DYNA EXTERN> -187.03616 -1174.29216 0.00000 -152.03494 0.00000 DYNA PRESS> 0.00000 74.53105 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 -991.01619 249.42876 -1240.44496 302.08968 DYNA PROP> 21.91169 -989.16146 256.62041 1.85474 381.96167 DYNA INTERN> 89.58145 104.23581 0.00000 43.78503 35.56465 DYNA EXTERN> -176.17797 -1186.65818 0.00000 -150.77574 0.00000 DYNA PRESS> 0.00000 -254.64111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.48269 247.42868 -1238.91137 299.66733 AVER PROP> 21.21826 -989.12383 254.51444 2.35886 241.41070 AVER INTERN> 81.84107 110.39461 0.00000 43.08802 36.44764 AVER EXTERN> -178.05164 -1181.34261 0.00000 -151.28845 0.00000 AVER PRESS> 0.00000 -160.94046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1558.00000 0.38638 8.40837 8.65744 10.18360 FLUC PROP> 0.63378 0.05445 8.16455 0.41831 277.79808 FLUC INTERN> 6.63873 7.61576 0.00000 5.75572 4.30711 FLUC EXTERN> 7.34170 6.46350 0.00000 1.89775 0.00000 FLUC PRESS> 0.00000 185.19872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.60109813E-06 3.60109813E-06 E AT STEP 0 : -989.12563 -989.12563 CORR. COEFFICIENT : 1.90918487E-02 1.90918487E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.01619 249.42876 -1240.44496 302.08968 DYNA PROP> 21.91169 -992.69892 256.62041 -1.68272 381.96167 DYNA INTERN> 89.58145 104.23581 0.00000 43.78503 35.56465 DYNA EXTERN> -176.17797 -1186.65818 0.00000 -150.77574 0.00000 DYNA PRESS> 0.00000 -254.64111 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 -991.43993 252.52790 -1243.96783 305.84313 DYNA PROP> 21.27768 -989.22297 259.44550 2.21696 90.07522 DYNA INTERN> 76.30202 105.47188 0.00000 43.64009 31.38341 DYNA EXTERN> -167.06257 -1181.55409 0.00000 -152.14857 0.00000 DYNA PRESS> 0.00000 -60.05015 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 -991.64483 247.00248 -1238.64731 299.15115 DYNA PROP> 20.48232 -989.03641 253.62062 2.60842 405.01735 DYNA INTERN> 75.02999 116.96414 0.00000 41.90030 34.92545 DYNA EXTERN> -184.01551 -1175.76726 0.00000 -147.68442 0.00000 DYNA PRESS> 0.00000 -270.01157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99147 OLD TEMPERATURE - 299.1511 NEW TEMPERATURE - 294.0684 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.9951197 VELOCITY : -2.53496466E-14 9.93074123E-15 -6.75741698E-03 ANGULAR MOMENTUM : -171.26133 176.15669 -2.91169329E-10 KINETIC ENERGY : 8.03016089E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.14490 242.50241 -1238.64731 293.70100 DYNA PROP> 20.48232 -993.94128 249.11979 2.20362 404.56797 DYNA INTERN> 75.02999 116.96414 0.00000 41.90030 34.92545 DYNA EXTERN> -184.01551 -1175.76726 0.00000 -147.68442 0.00000 DYNA PRESS> 0.00000 -269.71198 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 -995.53017 231.61668 -1227.14685 280.51700 DYNA PROP> 21.74352 -993.67078 239.17504 1.85939 -255.54709 DYNA INTERN> 79.40961 124.78040 0.00000 42.02388 40.31448 DYNA EXTERN> -188.59239 -1179.03429 0.00000 -146.04853 0.00000 DYNA PRESS> 0.00000 170.36473 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 -995.82227 240.60047 -1236.42275 291.39751 DYNA PROP> 20.87052 -993.60630 247.58231 2.21598 71.69183 DYNA INTERN> 72.00654 128.58951 0.00000 41.29109 31.78085 DYNA EXTERN> -189.39040 -1171.15396 0.00000 -149.54637 0.00000 DYNA PRESS> 0.00000 -47.79455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.82227 240.60047 -1236.42275 291.39751 DYNA PROP> 20.87052 -994.30373 247.58231 1.51854 71.69183 DYNA INTERN> 72.00654 128.58951 0.00000 41.29109 31.78085 DYNA EXTERN> -189.39040 -1171.15396 0.00000 -149.54637 0.00000 DYNA PRESS> 0.00000 -47.79455 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 -995.52882 240.52990 -1236.05872 291.31204 DYNA PROP> 21.44725 -993.63468 247.84087 1.89414 127.00456 DYNA INTERN> 81.71740 124.72198 0.00000 41.44862 39.35093 DYNA EXTERN> -185.42946 -1190.84842 0.00000 -147.01977 0.00000 DYNA PRESS> 0.00000 -84.66971 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 -995.79921 251.28518 -1247.08439 304.33804 DYNA PROP> 21.43010 -993.70324 258.28056 2.09597 -156.03750 DYNA INTERN> 72.46216 113.06470 0.00000 35.99278 34.19879 DYNA EXTERN> -172.53078 -1182.31296 0.00000 -147.95908 0.00000 DYNA PRESS> 0.00000 104.02500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.79921 251.28518 -1247.08439 304.33804 DYNA PROP> 21.43010 -992.90623 258.28056 2.89298 -156.03750 DYNA INTERN> 72.46216 113.06470 0.00000 35.99278 34.19879 DYNA EXTERN> -172.53078 -1182.31296 0.00000 -147.95908 0.00000 DYNA PRESS> 0.00000 104.02500 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 -996.16142 257.58446 -1253.74588 311.96726 DYNA PROP> 20.91646 -993.67861 264.35130 2.48281 195.00510 DYNA INTERN> 75.75423 93.85386 0.00000 55.31349 32.24960 DYNA EXTERN> -190.71079 -1169.77747 0.00000 -150.42881 0.00000 DYNA PRESS> 0.00000 -130.00340 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 -995.89472 254.99724 -1250.89196 308.83381 DYNA PROP> 21.00110 -993.70880 262.00797 2.18592 8.59572 DYNA INTERN> 72.13179 116.59710 0.00000 35.86160 40.87573 DYNA EXTERN> -178.84002 -1190.70663 0.00000 -146.81153 0.00000 DYNA PRESS> 0.00000 -5.73048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.89472 254.99724 -1250.89196 308.83381 DYNA PROP> 21.00110 -992.22239 262.00797 3.67232 8.59572 DYNA INTERN> 72.13179 116.59710 0.00000 35.86160 40.87573 DYNA EXTERN> -178.84002 -1190.70663 0.00000 -146.81153 0.00000 DYNA PRESS> 0.00000 -5.73048 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 -995.67354 236.73804 -1232.41158 286.71962 DYNA PROP> 20.87607 -993.62258 243.90513 2.05096 967.85172 DYNA INTERN> 84.59869 111.20779 0.00000 39.78999 43.50945 DYNA EXTERN> -187.04112 -1176.73305 0.00000 -147.74333 0.00000 DYNA PRESS> 0.00000 -645.23448 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 -995.87304 248.76426 -1244.63730 301.28488 DYNA PROP> 20.93464 -993.55693 255.69562 2.31611 -106.14426 DYNA INTERN> 64.81657 121.30454 0.00000 41.50362 46.30873 DYNA EXTERN> -182.64302 -1192.41318 0.00000 -143.51455 0.00000 DYNA PRESS> 0.00000 70.76284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.04103 247.69566 -1242.73669 299.99068 AVER PROP> 20.98607 -992.74361 254.58276 2.29741 256.89243 AVER INTERN> 78.34891 110.74454 0.00000 41.29226 38.57767 AVER EXTERN> -182.62103 -1180.56986 0.00000 -148.50918 0.00000 AVER PRESS> 0.00000 -171.26162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1560.00000 1.84279 8.73002 8.92392 10.57316 FLUC PROP> 0.59855 1.81034 8.51460 0.37919 247.39421 FLUC INTERN> 6.23827 6.83592 0.00000 4.50323 4.60016 FLUC EXTERN> 7.91145 6.97571 0.00000 2.22420 0.00000 FLUC PRESS> 0.00000 164.92947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.36086300E-03 -4.36086300E-03 E AT STEP 0 : -990.56100 -990.56100 CORR. COEFFICIENT : -0.69537914 -0.69537914 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.87304 248.76426 -1244.63730 301.28488 DYNA PROP> 20.93464 -993.11437 255.69562 2.75867 -106.14426 DYNA INTERN> 64.81657 121.30454 0.00000 41.50362 46.30873 DYNA EXTERN> -182.64302 -1192.41318 0.00000 -143.51455 0.00000 DYNA PRESS> 0.00000 70.76284 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 -996.70498 248.12654 -1244.83152 300.51253 DYNA PROP> 19.79871 -993.66048 254.22984 3.04450 490.22490 DYNA INTERN> 83.27042 103.76037 0.00000 40.28441 34.74246 DYNA EXTERN> -175.54285 -1179.67991 0.00000 -151.66644 0.00000 DYNA PRESS> 0.00000 -326.81660 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 -996.07323 237.67896 -1233.75219 287.85919 DYNA PROP> 20.43904 -993.58630 244.30963 2.48694 492.67556 DYNA INTERN> 80.26756 99.75964 0.00000 47.03184 39.21570 DYNA EXTERN> -177.48625 -1169.48667 0.00000 -153.05404 0.00000 DYNA PRESS> 0.00000 -328.45037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99023 OLD TEMPERATURE - 287.8592 NEW TEMPERATURE - 282.2608 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.9451609 VELOCITY : 1.50470597E-14 1.15918623E-14 4.28284999E-03 ANGULAR MOMENTUM : 131.66523 212.48026 2.06932025E-10 KINETIC ENERGY : 3.22573388E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.84865 232.90355 -1233.75219 282.07556 DYNA PROP> 20.43904 -998.63848 239.53331 2.21017 492.14184 DYNA INTERN> 80.26756 99.75964 0.00000 47.03184 39.21570 DYNA EXTERN> -177.48625 -1169.48667 0.00000 -153.05404 0.00000 DYNA PRESS> 0.00000 -328.09456 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 -1000.76155 238.53431 -1239.29587 288.89513 DYNA PROP> 20.64860 -998.40362 245.07012 2.35794 210.97696 DYNA INTERN> 72.46127 109.49880 0.00000 41.49912 42.11623 DYNA EXTERN> -178.99949 -1176.51829 0.00000 -149.35351 0.00000 DYNA PRESS> 0.00000 -140.65131 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 -1000.66451 245.06744 -1245.73194 296.80757 DYNA PROP> 20.64939 -998.36526 251.70953 2.29924 85.80700 DYNA INTERN> 73.15224 115.46056 0.00000 36.63236 38.03306 DYNA EXTERN> -180.27890 -1183.60877 0.00000 -145.12249 0.00000 DYNA PRESS> 0.00000 -57.20467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.66451 245.06744 -1245.73194 296.80757 DYNA PROP> 20.64939 -997.89350 251.70953 2.77101 85.80700 DYNA INTERN> 73.15224 115.46056 0.00000 36.63236 38.03306 DYNA EXTERN> -180.27890 -1183.60877 0.00000 -145.12249 0.00000 DYNA PRESS> 0.00000 -57.20467 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 -1001.04120 237.73347 -1238.77466 287.92520 DYNA PROP> 20.53863 -998.43219 244.45997 2.60901 278.65261 DYNA INTERN> 75.27274 121.40999 0.00000 43.19880 36.86857 DYNA EXTERN> -186.78296 -1179.21755 0.00000 -149.52425 0.00000 DYNA PRESS> 0.00000 -185.76840 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 -1000.99394 250.40831 -1251.40225 303.27604 DYNA PROP> 19.72867 -998.41563 257.14694 2.57831 -15.69426 DYNA INTERN> 69.45767 111.35077 0.00000 38.69115 40.10052 DYNA EXTERN> -180.09994 -1181.10685 0.00000 -149.79558 0.00000 DYNA PRESS> 0.00000 10.46284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99394 250.40831 -1251.40225 303.27604 DYNA PROP> 19.72867 -997.26892 257.14694 3.72502 -15.69426 DYNA INTERN> 69.45767 111.35077 0.00000 38.69115 40.10052 DYNA EXTERN> -180.09994 -1181.10685 0.00000 -149.79558 0.00000 DYNA PRESS> 0.00000 10.46284 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 -1000.56397 259.98461 -1260.54857 314.87414 DYNA PROP> 20.72369 -998.48308 266.96796 2.08089 386.58718 DYNA INTERN> 77.96733 118.67334 0.00000 29.90604 28.58964 DYNA EXTERN> -191.36695 -1177.09170 0.00000 -147.22627 0.00000 DYNA PRESS> 0.00000 -257.72479 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 -1000.68281 235.79566 -1236.47847 285.57827 DYNA PROP> 20.77682 -998.42540 242.53475 2.25742 -4.07094 DYNA INTERN> 81.35928 109.05136 0.00000 43.40430 47.48079 DYNA EXTERN> -184.32117 -1185.50950 0.00000 -147.94353 0.00000 DYNA PRESS> 0.00000 2.71396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68281 235.79566 -1236.47847 285.57827 DYNA PROP> 20.77682 -998.58276 242.53475 2.10005 -4.07094 DYNA INTERN> 81.35928 109.05136 0.00000 43.40430 47.48079 DYNA EXTERN> -184.32117 -1185.50950 0.00000 -147.94353 0.00000 DYNA PRESS> 0.00000 2.71396 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 -1001.37533 255.10751 -1256.48284 308.96736 DYNA PROP> 19.90560 -998.51619 261.42375 2.85915 22.05510 DYNA INTERN> 66.58232 114.57429 0.00000 37.89194 31.28465 DYNA EXTERN> -179.75245 -1179.08924 0.00000 -147.97435 0.00000 DYNA PRESS> 0.00000 -14.70340 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 -1000.43905 234.90422 -1235.34327 284.49863 DYNA PROP> 21.43146 -998.57324 242.26085 1.86581 504.49013 DYNA INTERN> 79.35278 115.52088 0.00000 44.57458 32.51379 DYNA EXTERN> -180.31175 -1179.50318 0.00000 -147.49037 0.00000 DYNA PRESS> 0.00000 -336.32675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.77924 245.09064 -1244.86988 296.83567 AVER PROP> 20.83812 -997.50729 251.90789 2.27195 257.11213 AVER INTERN> 77.00209 110.93288 0.00000 40.16043 36.38548 AVER EXTERN> -180.86772 -1179.73397 0.00000 -148.74907 0.00000 AVER PRESS> 0.00000 -171.40808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1562.00000 1.96255 8.75788 8.69532 10.60689 FLUC PROP> 0.72723 1.92357 8.51114 0.46740 235.63646 FLUC INTERN> 6.16195 6.57264 0.00000 4.40988 4.31059 FLUC EXTERN> 6.68762 7.14053 0.00000 2.63461 0.00000 FLUC PRESS> 0.00000 157.09097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.69276728E-03 -4.69276728E-03 E AT STEP 0 : -995.15856 -995.15856 CORR. COEFFICIENT : -0.70425720 -0.70425720 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.43905 234.90422 -1235.34327 284.49863 DYNA PROP> 21.43146 -998.30587 242.26085 2.13318 504.49013 DYNA INTERN> 79.35278 115.52088 0.00000 44.57458 32.51379 DYNA EXTERN> -180.31175 -1179.50318 0.00000 -147.49037 0.00000 DYNA PRESS> 0.00000 -336.32675 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 -1000.86446 246.14956 -1247.01402 298.11815 DYNA PROP> 21.16933 -998.52855 253.04121 2.33591 166.27026 DYNA INTERN> 81.03174 111.69667 0.00000 46.47888 37.01047 DYNA EXTERN> -190.70133 -1184.38656 0.00000 -148.14389 0.00000 DYNA PRESS> 0.00000 -110.84684 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 -1000.77083 245.68666 -1246.45749 297.55752 DYNA PROP> 20.74340 -998.37969 252.41303 2.39114 650.02910 DYNA INTERN> 70.50180 116.39990 0.00000 43.13684 37.48413 DYNA EXTERN> -188.07639 -1178.38959 0.00000 -147.51418 0.00000 DYNA PRESS> 0.00000 -433.35273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77083 245.68666 -1246.45749 297.55752 DYNA PROP> 20.74340 -997.82883 252.41303 2.94200 650.02910 DYNA INTERN> 70.50180 116.39990 0.00000 43.13684 37.48413 DYNA EXTERN> -188.07639 -1178.38959 0.00000 -147.51418 0.00000 DYNA PRESS> 0.00000 -433.35273 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 -1000.72136 245.00221 -1245.72357 296.72857 DYNA PROP> 20.56531 -998.29520 251.68371 2.42616 225.27983 DYNA INTERN> 72.84860 110.90602 0.00000 42.31837 33.93353 DYNA EXTERN> -185.55964 -1172.85040 0.00000 -147.32004 0.00000 DYNA PRESS> 0.00000 -150.18656 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 -999.92639 240.18865 -1240.11504 290.89874 DYNA PROP> 21.51869 -998.39007 247.51418 1.53632 -189.65916 DYNA INTERN> 74.79648 124.51373 0.00000 36.02860 31.50741 DYNA EXTERN> -187.02284 -1175.76899 0.00000 -144.16941 0.00000 DYNA PRESS> 0.00000 126.43944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.92639 240.18865 -1240.11504 290.89874 DYNA PROP> 21.51869 -996.70527 247.51418 3.22112 -189.65916 DYNA INTERN> 74.79648 124.51373 0.00000 36.02860 31.50741 DYNA EXTERN> -187.02284 -1175.76899 0.00000 -144.16941 0.00000 DYNA PRESS> 0.00000 126.43944 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 -1001.47746 262.24368 -1263.72114 317.61017 DYNA PROP> 19.05321 -998.24008 268.04134 3.23738 224.45607 DYNA INTERN> 63.28012 109.48214 0.00000 42.82969 32.43362 DYNA EXTERN> -187.00306 -1177.32803 0.00000 -147.41561 0.00000 DYNA PRESS> 0.00000 -149.63738 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 -1000.18631 217.42715 -1217.61346 263.33169 DYNA PROP> 21.45027 -998.40279 224.49405 1.78353 37.70652 DYNA INTERN> 79.75941 115.25900 0.00000 48.46786 39.26156 DYNA EXTERN> -171.60049 -1178.52319 0.00000 -150.23761 0.00000 DYNA PRESS> 0.00000 -25.13768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.18631 217.42715 -1217.61346 263.33169 DYNA PROP> 21.45027 -998.34591 224.49405 1.84040 37.70652 DYNA INTERN> 79.75941 115.25900 0.00000 48.46786 39.26156 DYNA EXTERN> -171.60049 -1178.52319 0.00000 -150.23761 0.00000 DYNA PRESS> 0.00000 -25.13768 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 -1000.57208 227.21664 -1227.78872 275.18800 DYNA PROP> 21.01618 -998.41450 234.03242 2.15757 476.31857 DYNA INTERN> 76.80103 124.93764 0.00000 41.73473 44.47690 DYNA EXTERN> -187.29513 -1178.47621 0.00000 -149.96767 0.00000 DYNA PRESS> 0.00000 -317.54571 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 -999.99435 227.88078 -1227.87513 275.99236 DYNA PROP> 22.61183 -998.60916 235.40420 1.38519 757.94406 DYNA INTERN> 89.93385 109.68943 0.00000 41.90485 35.88267 DYNA EXTERN> -189.77482 -1162.90631 0.00000 -152.60480 0.00000 DYNA PRESS> 0.00000 -505.29604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03693 OLD TEMPERATURE - 275.9924 NEW TEMPERATURE - 296.7536 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7168292 VELOCITY : -1.98141337E-14 4.29977320E-15 -2.12114122E-03 ANGULAR MOMENTUM : 125.52008 -23.366693 3.23663757E-10 KINETIC ENERGY : 7.91228596E-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> 781800 1563.60000 -982.91225 244.96288 -1227.87513 296.68093 DYNA PROP> 22.61183 -980.40454 252.48853 2.50771 759.60750 DYNA INTERN> 89.93385 109.68943 0.00000 41.90485 35.88267 DYNA EXTERN> -189.77482 -1162.90631 0.00000 -152.60480 0.00000 DYNA PRESS> 0.00000 -506.40500 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 -983.48753 252.76424 -1236.25177 306.12937 DYNA PROP> 21.41010 -981.24523 259.60064 2.24230 642.71826 DYNA INTERN> 81.74721 113.07475 0.00000 44.54581 28.50670 DYNA EXTERN> -188.54157 -1164.59986 0.00000 -150.98482 0.00000 DYNA PRESS> 0.00000 -428.47884 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 -982.73045 230.67858 -1213.40902 279.38084 DYNA PROP> 22.41785 -981.05377 238.23884 1.67668 480.08311 DYNA INTERN> 88.99450 118.03425 0.00000 47.80125 41.69382 DYNA EXTERN> -188.01076 -1176.09993 0.00000 -145.82217 0.00000 DYNA PRESS> 0.00000 -320.05540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.22613 243.31073 -1240.53686 294.67998 AVER PROP> 20.89985 -994.96002 250.11077 2.26612 254.33349 AVER INTERN> 76.00001 114.04372 0.00000 42.60835 36.18756 AVER EXTERN> -184.22611 -1176.92822 0.00000 -148.22218 0.00000 AVER PRESS> 0.00000 -169.55566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1564.00000 6.89805 8.87026 9.45855 10.74301 FLUC PROP> 0.69154 6.89867 8.65866 0.43485 276.78578 FLUC INTERN> 6.15302 6.35213 0.00000 4.45858 4.02338 FLUC EXTERN> 6.92681 7.48502 0.00000 2.24394 0.00000 FLUC PRESS> 0.00000 184.52385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66167991E-02 1.66167991E-02 E AT STEP 0 : -1003.2767 -1003.2767 CORR. COEFFICIENT : 0.69533060 0.69533060 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.73045 230.67858 -1213.40902 279.38084 DYNA PROP> 22.41785 -981.37586 238.23884 1.35459 480.08311 DYNA INTERN> 88.99450 118.03425 0.00000 47.80125 41.69382 DYNA EXTERN> -188.01076 -1176.09993 0.00000 -145.82217 0.00000 DYNA PRESS> 0.00000 -320.05540 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 -983.13971 243.82255 -1226.96226 295.29985 DYNA PROP> 21.21873 -980.89108 250.84033 2.24863 -202.12784 DYNA INTERN> 79.45844 116.91509 0.00000 42.67873 37.43840 DYNA EXTERN> -170.56912 -1190.50551 0.00000 -142.37829 0.00000 DYNA PRESS> 0.00000 134.75189 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 -982.88097 234.02984 -1216.91081 283.43964 DYNA PROP> 21.24791 -981.08620 241.31208 1.79477 401.12348 DYNA INTERN> 78.88522 120.91023 0.00000 58.57232 32.73532 DYNA EXTERN> -163.26380 -1198.43127 0.00000 -146.31884 0.00000 DYNA PRESS> 0.00000 -267.41566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97807 OLD TEMPERATURE - 283.4396 NEW TEMPERATURE - 271.1462 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -1.7407662 VELOCITY : -1.49457965E-15 -9.50359221E-15 -2.88779677E-03 ANGULAR MOMENTUM : 234.48364 77.616159 1.41608817E-10 KINETIC ENERGY : 1.46654726E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.19775 223.71306 -1216.91081 270.94473 DYNA PROP> 21.24791 -990.77181 230.99395 2.42594 400.16156 DYNA INTERN> 78.88522 120.91023 0.00000 58.57232 32.73532 DYNA EXTERN> -163.26380 -1198.43127 0.00000 -146.31884 0.00000 DYNA PRESS> 0.00000 -266.77437 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 -993.41658 252.91615 -1246.33273 306.31335 DYNA PROP> 20.71776 -991.65638 259.88804 1.76020 636.65970 DYNA INTERN> 75.38043 112.99242 0.00000 43.88459 28.93293 DYNA EXTERN> -187.25779 -1171.53037 0.00000 -148.73495 0.00000 DYNA PRESS> 0.00000 -424.43980 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 -993.44442 237.33582 -1230.78024 287.44360 DYNA PROP> 20.87626 -991.67920 244.26268 1.76522 814.52455 DYNA INTERN> 82.04542 109.42685 0.00000 38.35886 37.69311 DYNA EXTERN> -184.17164 -1160.96022 0.00000 -153.17263 0.00000 DYNA PRESS> 0.00000 -543.01637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.44442 237.33582 -1230.78024 287.44360 DYNA PROP> 20.87626 -991.10457 244.26268 2.33985 814.52455 DYNA INTERN> 82.04542 109.42685 0.00000 38.35886 37.69311 DYNA EXTERN> -184.17164 -1160.96022 0.00000 -153.17263 0.00000 DYNA PRESS> 0.00000 -543.01637 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 -993.73369 253.08443 -1246.81812 306.51716 DYNA PROP> 21.21956 -991.76023 259.80928 1.97346 35.41974 DYNA INTERN> 77.24661 104.57288 0.00000 42.71299 33.90083 DYNA EXTERN> -172.27635 -1179.25214 0.00000 -153.72292 0.00000 DYNA PRESS> 0.00000 -23.61316 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 -994.45162 248.91134 -1243.36296 301.46302 DYNA PROP> 19.42004 -991.69411 254.84149 2.75751 -69.55469 DYNA INTERN> 69.46140 120.13313 0.00000 39.81760 32.75784 DYNA EXTERN> -178.28112 -1172.76262 0.00000 -154.48919 0.00000 DYNA PRESS> 0.00000 46.36979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.45162 248.91134 -1243.36296 301.46302 DYNA PROP> 19.42004 -992.53387 254.84149 1.91775 -69.55469 DYNA INTERN> 69.46140 120.13313 0.00000 39.81760 32.75784 DYNA EXTERN> -178.28112 -1172.76262 0.00000 -154.48919 0.00000 DYNA PRESS> 0.00000 46.36979 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 -993.21021 225.65208 -1218.86229 273.29312 DYNA PROP> 22.00792 -991.67228 232.85315 1.53792 515.48078 DYNA INTERN> 86.95720 121.87366 0.00000 48.02708 29.63294 DYNA EXTERN> -182.86441 -1166.42065 0.00000 -156.06811 0.00000 DYNA PRESS> 0.00000 -343.65386 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 -993.86258 250.76066 -1244.62324 303.70278 DYNA PROP> 20.58325 -991.62701 257.32235 2.23556 676.32929 DYNA INTERN> 76.81664 104.87906 0.00000 45.55976 28.93413 DYNA EXTERN> -182.32149 -1163.55687 0.00000 -154.93448 0.00000 DYNA PRESS> 0.00000 -450.88619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.86258 250.76066 -1244.62324 303.70278 DYNA PROP> 20.58325 -991.26566 257.32235 2.59691 676.32929 DYNA INTERN> 76.81664 104.87906 0.00000 45.55976 28.93413 DYNA EXTERN> -182.32149 -1163.55687 0.00000 -154.93448 0.00000 DYNA PRESS> 0.00000 -450.88619 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 -993.42217 231.38826 -1224.81042 280.24035 DYNA PROP> 21.51553 -991.68998 238.64843 1.73219 -459.59921 DYNA INTERN> 77.48092 111.70636 0.00000 44.33193 31.24074 DYNA EXTERN> -163.52584 -1175.87515 0.00000 -150.16939 0.00000 DYNA PRESS> 0.00000 306.39947 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 -993.79483 241.07862 -1234.87345 291.97661 DYNA PROP> 20.54127 -991.52764 247.81764 2.26720 283.15568 DYNA INTERN> 76.82415 126.46482 0.00000 49.97851 31.08398 DYNA EXTERN> -188.24411 -1183.59517 0.00000 -147.38562 0.00000 DYNA PRESS> 0.00000 -188.77045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.74428 245.25151 -1236.99580 297.03051 AVER PROP> 20.68225 -989.52258 251.91370 2.22170 243.80095 AVER INTERN> 76.12855 113.15849 0.00000 44.75972 33.65983 AVER EXTERN> -177.51205 -1176.69575 0.00000 -150.49460 0.00000 AVER PRESS> 0.00000 -162.53397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1566.00000 4.24360 9.27120 8.56771 11.22859 FLUC PROP> 0.65667 4.27321 9.15737 0.38191 265.71892 FLUC INTERN> 5.80775 6.77562 0.00000 4.84942 4.23520 FLUC EXTERN> 8.14969 8.84731 0.00000 4.16036 0.00000 FLUC PRESS> 0.00000 177.14594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.03302044E-02 -1.03302044E-02 E AT STEP 0 : -984.35231 -984.35231 CORR. COEFFICIENT : -0.69785263 -0.69785263 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.79483 241.07862 -1234.87345 291.97661 DYNA PROP> 20.54127 -991.34029 247.81764 2.45455 283.15568 DYNA INTERN> 76.82415 126.46482 0.00000 49.97851 31.08398 DYNA EXTERN> -188.24411 -1183.59517 0.00000 -147.38562 0.00000 DYNA PRESS> 0.00000 -188.77045 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 -994.03022 238.32010 -1232.35032 288.63569 DYNA PROP> 20.25783 -991.46185 244.71251 2.56837 344.00650 DYNA INTERN> 75.97631 116.00810 0.00000 35.08632 35.87189 DYNA EXTERN> -173.49575 -1176.72567 0.00000 -145.07153 0.00000 DYNA PRESS> 0.00000 -229.33767 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 -992.99531 253.77490 -1246.77021 307.35341 DYNA PROP> 21.96353 -991.65101 261.22602 1.34430 117.03790 DYNA INTERN> 81.87196 112.14054 0.00000 44.43485 25.99675 DYNA EXTERN> -185.13660 -1177.86267 0.00000 -148.21504 0.00000 DYNA PRESS> 0.00000 -78.02527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.99531 253.77490 -1246.77021 307.35341 DYNA PROP> 21.96353 -989.20839 261.22602 3.78691 117.03790 DYNA INTERN> 81.87196 112.14054 0.00000 44.43485 25.99675 DYNA EXTERN> -185.13660 -1177.86267 0.00000 -148.21504 0.00000 DYNA PRESS> 0.00000 -78.02527 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 -993.97045 234.16235 -1228.13280 283.60013 DYNA PROP> 20.85085 -991.61727 240.92656 2.35318 162.91239 DYNA INTERN> 77.68750 135.11470 0.00000 41.17370 38.34852 DYNA EXTERN> -174.86585 -1193.80772 0.00000 -151.78366 0.00000 DYNA PRESS> 0.00000 -108.60826 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 -994.05878 256.39738 -1250.45616 310.52956 DYNA PROP> 20.51451 -991.59289 262.87075 2.46589 261.25735 DYNA INTERN> 77.04983 100.13581 0.00000 47.56534 39.84980 DYNA EXTERN> -177.11280 -1185.06177 0.00000 -152.88237 0.00000 DYNA PRESS> 0.00000 -174.17157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783400 1566.80000 -994.05878 256.39738 -1250.45616 310.52956 DYNA PROP> 20.51451 -992.64645 262.87075 1.41233 261.25735 DYNA INTERN> 77.04983 100.13581 0.00000 47.56534 39.84980 DYNA EXTERN> -177.11280 -1185.06177 0.00000 -152.88237 0.00000 DYNA PRESS> 0.00000 -174.17157 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 -993.39801 248.60333 -1242.00135 301.08999 DYNA PROP> 21.73027 -991.60481 255.78793 1.79320 140.20803 DYNA INTERN> 81.51374 106.85345 0.00000 45.97975 32.85273 DYNA EXTERN> -194.22640 -1164.76645 0.00000 -150.20817 0.00000 DYNA PRESS> 0.00000 -93.47202 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 -993.40884 226.06646 -1219.47530 273.79499 DYNA PROP> 20.84041 -991.56365 233.21542 1.84520 659.91744 DYNA INTERN> 79.47560 118.11663 0.00000 46.70468 41.05476 DYNA EXTERN> -186.49916 -1164.74617 0.00000 -153.58165 0.00000 DYNA PRESS> 0.00000 -439.94496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.40884 226.06646 -1219.47530 273.79499 DYNA PROP> 20.84041 -990.52762 233.21542 2.88122 659.91744 DYNA INTERN> 79.47560 118.11663 0.00000 46.70468 41.05476 DYNA EXTERN> -186.49916 -1164.74617 0.00000 -153.58165 0.00000 DYNA PRESS> 0.00000 -439.94496 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 -993.84708 244.50911 -1238.35618 296.13136 DYNA PROP> 20.26018 -991.39856 250.83739 2.44851 -130.62267 DYNA INTERN> 71.24136 117.96910 0.00000 46.58501 31.83769 DYNA EXTERN> -177.93282 -1178.93391 0.00000 -149.12261 0.00000 DYNA PRESS> 0.00000 87.08178 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 -993.84151 246.45385 -1240.29536 298.48669 DYNA PROP> 20.36831 -991.39262 252.63281 2.44889 294.14254 DYNA INTERN> 75.27882 116.61144 0.00000 53.61208 36.04789 DYNA EXTERN> -193.98079 -1180.51613 0.00000 -147.34866 0.00000 DYNA PRESS> 0.00000 -196.09503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84151 246.45385 -1240.29536 298.48669 DYNA PROP> 20.36831 -993.75677 252.63281 0.08473 294.14254 DYNA INTERN> 75.27882 116.61144 0.00000 53.61208 36.04789 DYNA EXTERN> -193.98079 -1180.51613 0.00000 -147.34866 0.00000 DYNA PRESS> 0.00000 -196.09503 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 -994.16019 247.76181 -1241.92201 300.07080 DYNA PROP> 20.16975 -991.42753 253.91974 2.73267 70.07667 DYNA INTERN> 75.16926 105.21133 0.00000 47.24343 31.04712 DYNA EXTERN> -175.09409 -1176.39221 0.00000 -149.10685 0.00000 DYNA PRESS> 0.00000 -46.71778 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 -993.92384 234.06085 -1227.98469 283.47720 DYNA PROP> 20.21270 -991.67173 240.73822 2.25211 -60.72935 DYNA INTERN> 69.37895 117.66007 0.00000 51.51305 38.72106 DYNA EXTERN> -175.93615 -1178.09277 0.00000 -151.22889 0.00000 DYNA PRESS> 0.00000 40.48623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.75736 245.42576 -1239.18312 297.24154 AVER PROP> 20.64490 -991.53650 252.09046 2.22087 248.31808 AVER INTERN> 76.77709 111.21239 0.00000 47.06161 35.74128 AVER EXTERN> -181.81244 -1178.51654 0.00000 -149.64651 0.00000 AVER PRESS> 0.00000 -165.54539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1568.00000 0.37618 8.47104 8.70095 10.25949 FLUC PROP> 0.60015 0.10179 8.25905 0.39166 248.51060 FLUC INTERN> 5.60665 7.28993 0.00000 5.37613 4.41304 FLUC EXTERN> 7.91922 7.50877 0.00000 2.73414 0.00000 FLUC PRESS> 0.00000 165.67374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63350024E-04 1.63350024E-04 E AT STEP 0 : -991.61825 -991.61825 CORR. COEFFICIENT : 0.46324257 0.46324257 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.92384 234.06085 -1227.98469 283.47720 DYNA PROP> 20.21270 -993.78042 240.73822 0.14342 -60.72935 DYNA INTERN> 69.37895 117.66007 0.00000 51.51305 38.72106 DYNA EXTERN> -175.93615 -1178.09277 0.00000 -151.22889 0.00000 DYNA PRESS> 0.00000 40.48623 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 -993.52298 236.93357 -1230.45655 286.95642 DYNA PROP> 21.60952 -991.67324 244.26118 1.84974 -40.27444 DYNA INTERN> 76.21821 123.92050 0.00000 38.56625 40.08787 DYNA EXTERN> -185.63695 -1171.10935 0.00000 -152.50307 0.00000 DYNA PRESS> 0.00000 26.84963 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 -993.88263 241.03419 -1234.91683 291.92280 DYNA PROP> 21.04286 -991.63449 248.04015 2.24814 490.03575 DYNA INTERN> 77.93085 106.78733 0.00000 43.83191 41.55753 DYNA EXTERN> -180.24877 -1174.14981 0.00000 -150.62587 0.00000 DYNA PRESS> 0.00000 -326.69050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.88263 241.03419 -1234.91683 291.92280 DYNA PROP> 21.04286 -989.83232 248.04015 4.05032 490.03575 DYNA INTERN> 77.93085 106.78733 0.00000 43.83191 41.55753 DYNA EXTERN> -180.24877 -1174.14981 0.00000 -150.62587 0.00000 DYNA PRESS> 0.00000 -326.69050 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 -993.21989 230.96961 -1224.18950 279.73332 DYNA PROP> 21.71039 -991.56911 238.53684 1.65078 214.77687 DYNA INTERN> 83.31187 116.98169 0.00000 41.13571 36.92052 DYNA EXTERN> -173.05909 -1183.65766 0.00000 -145.82254 0.00000 DYNA PRESS> 0.00000 -143.18458 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 -993.73518 263.21281 -1256.94799 318.78390 DYNA PROP> 20.82540 -991.54690 270.17657 2.18828 44.01807 DYNA INTERN> 83.24096 95.88325 0.00000 35.64783 37.78202 DYNA EXTERN> -182.71172 -1176.30245 0.00000 -150.48787 0.00000 DYNA PRESS> 0.00000 -29.34538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73518 263.21281 -1256.94799 318.78390 DYNA PROP> 20.82540 -990.94268 270.17657 2.79250 44.01807 DYNA INTERN> 83.24096 95.88325 0.00000 35.64783 37.78202 DYNA EXTERN> -182.71172 -1176.30245 0.00000 -150.48787 0.00000 DYNA PRESS> 0.00000 -29.34538 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 -994.35333 242.72667 -1237.08000 293.97260 DYNA PROP> 20.56756 -991.56356 249.25122 2.78976 656.00776 DYNA INTERN> 80.22795 101.44410 0.00000 52.87955 37.13345 DYNA EXTERN> -180.10621 -1176.55847 0.00000 -152.10036 0.00000 DYNA PRESS> 0.00000 -437.33851 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 -994.26288 245.73131 -1239.99420 297.61160 DYNA PROP> 20.36641 -991.43354 252.19768 2.82934 225.52870 DYNA INTERN> 75.76529 121.38614 0.00000 38.91216 36.00185 DYNA EXTERN> -183.09302 -1182.63586 0.00000 -146.33076 0.00000 DYNA PRESS> 0.00000 -150.35246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.26288 245.73131 -1239.99420 297.61160 DYNA PROP> 20.36641 -991.13879 252.19768 3.12409 225.52870 DYNA INTERN> 75.76529 121.38614 0.00000 38.91216 36.00185 DYNA EXTERN> -183.09302 -1182.63586 0.00000 -146.33076 0.00000 DYNA PRESS> 0.00000 -150.35246 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 -993.32341 242.77488 -1236.09829 294.03099 DYNA PROP> 21.71282 -991.45018 249.90757 1.87323 441.84893 DYNA INTERN> 83.33896 106.27991 0.00000 44.19415 33.67944 DYNA EXTERN> -179.43294 -1177.87501 0.00000 -146.28279 0.00000 DYNA PRESS> 0.00000 -294.56595 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 -994.32493 250.06648 -1244.39141 302.86204 DYNA PROP> 19.91043 -991.39087 256.07629 2.93405 249.86896 DYNA INTERN> 71.09855 99.83520 0.00000 39.51851 33.97417 DYNA EXTERN> -168.16685 -1174.33377 0.00000 -146.31721 0.00000 DYNA PRESS> 0.00000 -166.57931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.32493 250.06648 -1244.39141 302.86204 DYNA PROP> 19.91043 -991.68384 256.07629 2.64109 249.86896 DYNA INTERN> 71.09855 99.83520 0.00000 39.51851 33.97417 DYNA EXTERN> -168.16685 -1174.33377 0.00000 -146.31721 0.00000 DYNA PRESS> 0.00000 -166.57931 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 -993.76040 249.42938 -1243.18978 302.09043 DYNA PROP> 20.68667 -991.53827 256.26355 2.22214 256.95163 DYNA INTERN> 77.97290 119.53993 0.00000 40.50403 32.91463 DYNA EXTERN> -183.73910 -1181.76978 0.00000 -148.61240 0.00000 DYNA PRESS> 0.00000 -171.30109 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 -993.84366 254.56786 -1248.41152 308.31377 DYNA PROP> 21.00234 -991.54800 261.50192 2.29566 -0.56640 DYNA INTERN> 72.65144 112.91950 0.00000 34.96214 35.33293 DYNA EXTERN> -156.80208 -1201.01346 0.00000 -146.46199 0.00000 DYNA PRESS> 0.00000 0.37760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.82712 245.75165 -1239.57877 297.63624 AVER PROP> 20.96648 -991.54369 252.59887 2.28343 251.47857 AVER INTERN> 78.51122 111.99928 0.00000 41.33000 35.62217 AVER EXTERN> -179.69087 -1178.06093 0.00000 -149.28964 0.00000 AVER PRESS> 0.00000 -167.65238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1570.00000 0.34510 9.34938 9.52226 11.32328 FLUC PROP> 0.56590 0.08170 9.18186 0.36418 303.24038 FLUC INTERN> 5.78619 7.33073 0.00000 4.56196 4.15327 FLUC EXTERN> 7.29232 7.44859 0.00000 2.50906 0.00000 FLUC PRESS> 0.00000 202.16025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80506318E-04 1.80506318E-04 E AT STEP 0 : -991.63403 -991.63403 CORR. COEFFICIENT : 0.63780932 0.63780932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.84366 254.56786 -1248.41152 308.31377 DYNA PROP> 21.00234 -990.19554 261.50192 3.64812 -0.56640 DYNA INTERN> 72.65144 112.91950 0.00000 34.96214 35.33293 DYNA EXTERN> -156.80208 -1201.01346 0.00000 -146.46199 0.00000 DYNA PRESS> 0.00000 0.37760 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 -994.24686 253.69398 -1247.94084 307.25539 DYNA PROP> 21.12082 -991.59191 260.51230 2.65496 536.18889 DYNA INTERN> 86.36959 105.97669 0.00000 44.01062 31.78237 DYNA EXTERN> -184.09079 -1180.11916 0.00000 -151.87016 0.00000 DYNA PRESS> 0.00000 -357.45926 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 -993.69132 250.11923 -1243.81055 302.92593 DYNA PROP> 21.52263 -991.70172 257.34951 1.98959 8.47497 DYNA INTERN> 73.77666 118.06463 0.00000 42.90644 34.76693 DYNA EXTERN> -169.27586 -1195.17774 0.00000 -148.87160 0.00000 DYNA PRESS> 0.00000 -5.64998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785200 1570.40000 -993.69132 250.11923 -1243.81055 302.92593 DYNA PROP> 21.52263 -992.53160 257.34951 1.15972 8.47497 DYNA INTERN> 73.77666 118.06463 0.00000 42.90644 34.76693 DYNA EXTERN> -169.27586 -1195.17774 0.00000 -148.87160 0.00000 DYNA PRESS> 0.00000 -5.64998 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 -994.33083 249.74664 -1244.07747 302.47468 DYNA PROP> 20.60673 -991.58274 256.28873 2.74809 383.82646 DYNA INTERN> 68.17584 112.79242 0.00000 41.63778 33.91499 DYNA EXTERN> -171.18397 -1179.97896 0.00000 -149.43557 0.00000 DYNA PRESS> 0.00000 -255.88431 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 -993.62801 238.73299 -1232.36100 289.13575 DYNA PROP> 21.40569 -991.64862 245.92012 1.97939 532.50035 DYNA INTERN> 80.34604 114.28064 0.00000 41.23262 40.07254 DYNA EXTERN> -173.82805 -1185.16499 0.00000 -149.29981 0.00000 DYNA PRESS> 0.00000 -355.00023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.62801 238.73299 -1232.36100 289.13575 DYNA PROP> 21.40569 -989.94194 245.92012 3.68607 532.50035 DYNA INTERN> 80.34604 114.28064 0.00000 41.23262 40.07254 DYNA EXTERN> -173.82805 -1185.16499 0.00000 -149.29981 0.00000 DYNA PRESS> 0.00000 -355.00023 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 -994.13288 230.07044 -1224.20332 278.64431 DYNA PROP> 20.69094 -991.63814 236.86779 2.49474 504.53783 DYNA INTERN> 82.06956 111.70360 0.00000 52.48825 42.46605 DYNA EXTERN> -178.92926 -1183.63990 0.00000 -150.36161 0.00000 DYNA PRESS> 0.00000 -336.35856 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 -993.81121 260.63378 -1254.44500 315.66038 DYNA PROP> 21.13468 -991.66621 267.60017 2.14501 142.51173 DYNA INTERN> 72.47026 107.69924 0.00000 39.72024 35.82047 DYNA EXTERN> -175.15778 -1186.64846 0.00000 -148.34897 0.00000 DYNA PRESS> 0.00000 -95.00782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.81121 260.63378 -1254.44500 315.66038 DYNA PROP> 21.13468 -993.17471 267.60017 0.63650 142.51173 DYNA INTERN> 72.47026 107.69924 0.00000 39.72024 35.82047 DYNA EXTERN> -175.15778 -1186.64846 0.00000 -148.34897 0.00000 DYNA PRESS> 0.00000 -95.00782 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 -993.58289 240.33548 -1233.91838 291.07657 DYNA PROP> 21.26408 -991.52631 247.56940 2.05658 340.71852 DYNA INTERN> 78.25444 122.37638 0.00000 28.52361 35.35776 DYNA EXTERN> -167.89720 -1182.10860 0.00000 -148.42477 0.00000 DYNA PRESS> 0.00000 -227.14568 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 -993.18596 242.98019 -1236.16615 294.27965 DYNA PROP> 21.74594 -991.51331 250.32018 1.67265 -69.04705 DYNA INTERN> 75.51315 116.57963 0.00000 40.65946 29.15224 DYNA EXTERN> -164.37605 -1183.78995 0.00000 -149.90464 0.00000 DYNA PRESS> 0.00000 46.03137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99051 OLD TEMPERATURE - 294.2796 NEW TEMPERATURE - 288.7229 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667915E-02 -1.36533822E-02 -2.1063474 VELOCITY : -5.18474061E-14 -2.26882670E-15 -1.31254138E-02 ANGULAR MOMENTUM : 155.67128 3.5931248 -1.36154237E-10 KINETIC ENERGY : 0.30296246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.14715 238.01900 -1236.16615 288.27103 DYNA PROP> 21.74594 -995.70053 245.35742 2.44661 -69.67054 DYNA INTERN> 75.51315 116.57963 0.00000 40.65946 29.15224 DYNA EXTERN> -164.37605 -1183.78995 0.00000 -149.90464 0.00000 DYNA PRESS> 0.00000 46.44703 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 -999.45131 252.07097 -1251.52229 305.28973 DYNA PROP> 19.64332 -996.31694 258.15669 3.13437 334.57929 DYNA INTERN> 69.42779 109.36786 0.00000 43.63413 31.82998 DYNA EXTERN> -168.47172 -1186.29845 0.00000 -151.01188 0.00000 DYNA PRESS> 0.00000 -223.05286 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 -998.83539 240.18005 -1239.01544 290.88833 DYNA PROP> 20.76207 -996.54176 246.97468 2.29363 242.53863 DYNA INTERN> 83.20018 116.52205 0.00000 48.71810 30.11103 DYNA EXTERN> -179.34048 -1185.77343 0.00000 -152.45289 0.00000 DYNA PRESS> 0.00000 -161.69242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.87715 245.04802 -1239.92517 296.78405 AVER PROP> 20.91701 -992.57952 251.94447 2.29763 256.09603 AVER INTERN> 76.78218 111.54049 0.00000 42.50790 36.70734 AVER EXTERN> -172.39154 -1185.28386 0.00000 -149.78767 0.00000 AVER PRESS> 0.00000 -170.73068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1572.00000 1.96263 9.35659 9.56254 11.33201 FLUC PROP> 0.65414 1.94227 9.15519 0.42183 258.99117 FLUC INTERN> 6.01498 6.97848 0.00000 5.51470 4.37404 FLUC EXTERN> 7.66901 6.42277 0.00000 1.21038 0.00000 FLUC PRESS> 0.00000 172.66078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.58997838E-03 -4.58997838E-03 E AT STEP 0 : -990.28224 -990.28224 CORR. COEFFICIENT : -0.68219688 -0.68219688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.83539 240.18005 -1239.01544 290.88833 DYNA PROP> 20.76207 -998.95791 246.97468 -0.12253 242.53863 DYNA INTERN> 83.20018 116.52205 0.00000 48.71810 30.11103 DYNA EXTERN> -179.34048 -1185.77343 0.00000 -152.45289 0.00000 DYNA PRESS> 0.00000 -161.69242 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 -998.08918 240.86888 -1238.95806 291.72258 DYNA PROP> 21.34176 -996.44072 248.31820 1.64845 447.96099 DYNA INTERN> 73.39769 126.28356 0.00000 42.62947 33.96714 DYNA EXTERN> -174.02830 -1188.17089 0.00000 -153.03672 0.00000 DYNA PRESS> 0.00000 -298.64066 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 -998.51478 244.02358 -1242.53835 295.54332 DYNA PROP> 20.69844 -996.45716 251.07144 2.05762 254.83558 DYNA INTERN> 71.64376 122.27375 0.00000 40.73327 27.80603 DYNA EXTERN> -181.23023 -1172.65528 0.00000 -151.10966 0.00000 DYNA PRESS> 0.00000 -169.89039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.51478 244.02358 -1242.53835 295.54332 DYNA PROP> 20.69844 -996.48007 251.07144 2.03471 254.83558 DYNA INTERN> 71.64376 122.27375 0.00000 40.73327 27.80603 DYNA EXTERN> -181.23023 -1172.65528 0.00000 -151.10966 0.00000 DYNA PRESS> 0.00000 -169.89039 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 -999.06246 245.84912 -1244.91158 297.75428 DYNA PROP> 19.81211 -996.42808 252.33402 2.63438 -31.03822 DYNA INTERN> 71.13087 120.10377 0.00000 40.44262 32.05915 DYNA EXTERN> -172.73214 -1182.66229 0.00000 -153.25356 0.00000 DYNA PRESS> 0.00000 20.69215 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 -998.72744 244.10133 -1242.82877 295.63749 DYNA PROP> 20.97931 -996.53186 251.20637 2.19558 713.78106 DYNA INTERN> 69.59940 120.91672 0.00000 43.93280 33.42484 DYNA EXTERN> -185.75988 -1168.64578 0.00000 -156.29687 0.00000 DYNA PRESS> 0.00000 -475.85404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72744 244.10133 -1242.82877 295.63749 DYNA PROP> 20.97931 -995.76764 251.20637 2.95980 713.78106 DYNA INTERN> 69.59940 120.91672 0.00000 43.93280 33.42484 DYNA EXTERN> -185.75988 -1168.64578 0.00000 -156.29687 0.00000 DYNA PRESS> 0.00000 -475.85404 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 -998.94432 232.06414 -1231.00847 281.05894 DYNA PROP> 20.29483 -996.51403 238.94310 2.43029 558.88088 DYNA INTERN> 70.57948 134.04177 0.00000 39.59860 35.27932 DYNA EXTERN> -170.79528 -1186.95871 0.00000 -152.75365 0.00000 DYNA PRESS> 0.00000 -372.58725 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 -998.50331 237.02133 -1235.52463 287.06271 DYNA PROP> 21.64853 -996.44474 244.29945 2.05857 325.10120 DYNA INTERN> 82.14480 122.81075 0.00000 38.74517 33.98990 DYNA EXTERN> -186.92438 -1174.55690 0.00000 -151.73398 0.00000 DYNA PRESS> 0.00000 -216.73413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.50331 237.02133 -1235.52463 287.06271 DYNA PROP> 21.64853 -997.23228 244.29945 1.27103 325.10120 DYNA INTERN> 82.14480 122.81075 0.00000 38.74517 33.98990 DYNA EXTERN> -186.92438 -1174.55690 0.00000 -151.73398 0.00000 DYNA PRESS> 0.00000 -216.73413 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 -998.44329 243.79615 -1242.23944 295.26788 DYNA PROP> 21.39069 -996.40688 250.99985 2.03640 -207.74020 DYNA INTERN> 72.34361 120.58732 0.00000 44.33672 40.19054 DYNA EXTERN> -176.64073 -1196.39855 0.00000 -146.65835 0.00000 DYNA PRESS> 0.00000 138.49346 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 -998.75310 247.22772 -1245.98083 299.42395 DYNA PROP> 20.83954 -996.30666 254.21903 2.44645 -118.44810 DYNA INTERN> 69.48094 121.56162 0.00000 36.04142 39.03215 DYNA EXTERN> -183.23249 -1183.00492 0.00000 -145.85956 0.00000 DYNA PRESS> 0.00000 78.96540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75310 247.22772 -1245.98083 299.42395 DYNA PROP> 20.83954 -996.18894 254.21903 2.56416 -118.44810 DYNA INTERN> 69.48094 121.56162 0.00000 36.04142 39.03215 DYNA EXTERN> -183.23249 -1183.00492 0.00000 -145.85956 0.00000 DYNA PRESS> 0.00000 78.96540 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 -999.44260 251.37034 -1250.81294 304.44118 DYNA PROP> 20.06188 -996.30095 257.87736 3.14165 240.83465 DYNA INTERN> 73.97016 101.48660 0.00000 46.19333 36.06879 DYNA EXTERN> -170.35170 -1189.33193 0.00000 -148.84820 0.00000 DYNA PRESS> 0.00000 -160.55643 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 -998.66282 237.03203 -1235.69485 287.07567 DYNA PROP> 22.04015 -996.42828 244.27117 2.23455 499.29682 DYNA INTERN> 86.55278 106.15421 0.00000 35.95873 33.71123 DYNA EXTERN> -179.96127 -1168.50332 0.00000 -149.60721 0.00000 DYNA PRESS> 0.00000 -332.86455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.75552 244.03836 -1242.79388 295.56122 AVER PROP> 21.03629 -996.43115 251.01151 2.32437 245.65164 AVER INTERN> 77.07177 113.50784 0.00000 40.64969 35.32138 AVER EXTERN> -177.13888 -1181.72487 0.00000 -150.48082 0.00000 AVER PRESS> 0.00000 -163.76776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1574.00000 0.38986 8.21017 8.45536 9.94355 FLUC PROP> 0.70329 0.07298 7.99844 0.42456 270.81173 FLUC INTERN> 6.28502 7.43950 0.00000 4.69717 4.07985 FLUC EXTERN> 8.26460 7.88080 0.00000 2.83045 0.00000 FLUC PRESS> 0.00000 180.54115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00788853E-04 1.00788853E-04 E AT STEP 0 : -996.48159 -996.48159 CORR. COEFFICIENT : 0.39865791 0.39865791 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66282 237.03203 -1235.69485 287.07567 DYNA PROP> 22.04015 -998.05277 244.27117 0.61006 499.29682 DYNA INTERN> 86.55278 106.15421 0.00000 35.95873 33.71123 DYNA EXTERN> -179.96127 -1168.50332 0.00000 -149.60721 0.00000 DYNA PRESS> 0.00000 -332.86455 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 -998.61952 234.10337 -1232.72289 283.52870 DYNA PROP> 21.80849 -996.62004 241.44559 1.99948 281.25536 DYNA INTERN> 82.89079 103.22372 0.00000 48.82617 40.39982 DYNA EXTERN> -172.95549 -1181.70828 0.00000 -153.39962 0.00000 DYNA PRESS> 0.00000 -187.50357 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 -999.08189 242.22129 -1241.30319 293.36053 DYNA PROP> 21.06724 -996.39886 249.06010 2.68303 645.53280 DYNA INTERN> 86.15562 108.04217 0.00000 53.92232 39.15671 DYNA EXTERN> -195.80043 -1180.88082 0.00000 -151.89875 0.00000 DYNA PRESS> 0.00000 -430.35520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08189 242.22129 -1241.30319 293.36053 DYNA PROP> 21.06724 -995.87787 249.06010 3.20402 645.53280 DYNA INTERN> 86.15562 108.04217 0.00000 53.92232 39.15671 DYNA EXTERN> -195.80043 -1180.88082 0.00000 -151.89875 0.00000 DYNA PRESS> 0.00000 -430.35520 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 -998.82574 237.32538 -1236.15112 287.43096 DYNA PROP> 21.45032 -996.41083 244.35524 2.41492 17.63843 DYNA INTERN> 77.81254 115.42104 0.00000 40.98976 38.35890 DYNA EXTERN> -174.95973 -1188.41193 0.00000 -145.36169 0.00000 DYNA PRESS> 0.00000 -11.75896 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 -998.77145 235.38639 -1234.15784 285.08260 DYNA PROP> 21.39682 -996.40834 242.27726 2.36311 292.23261 DYNA INTERN> 80.20882 109.24397 0.00000 45.13870 42.66646 DYNA EXTERN> -183.25050 -1181.21925 0.00000 -146.94604 0.00000 DYNA PRESS> 0.00000 -194.82174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.77145 235.38639 -1234.15784 285.08260 DYNA PROP> 21.39682 -997.78088 242.27726 0.99057 292.23261 DYNA INTERN> 80.20882 109.24397 0.00000 45.13870 42.66646 DYNA EXTERN> -183.25050 -1181.21925 0.00000 -146.94604 0.00000 DYNA PRESS> 0.00000 -194.82174 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 -998.72700 232.93120 -1231.65820 282.10906 DYNA PROP> 21.21831 -996.42210 240.01495 2.30490 483.41216 DYNA INTERN> 81.86878 113.91259 0.00000 35.94974 39.17510 DYNA EXTERN> -180.78967 -1170.14607 0.00000 -151.62867 0.00000 DYNA PRESS> 0.00000 -322.27477 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 -998.85173 248.32186 -1247.17359 300.74908 DYNA PROP> 21.30954 -996.33577 255.33983 2.51596 -64.70242 DYNA INTERN> 81.44608 103.50833 0.00000 33.57841 29.13883 DYNA EXTERN> -169.75126 -1173.72522 0.00000 -151.36876 0.00000 DYNA PRESS> 0.00000 43.13495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.85173 248.32186 -1247.17359 300.74908 DYNA PROP> 21.30954 -994.77863 255.33983 4.07310 -64.70242 DYNA INTERN> 81.44608 103.50833 0.00000 33.57841 29.13883 DYNA EXTERN> -169.75126 -1173.72522 0.00000 -151.36876 0.00000 DYNA PRESS> 0.00000 43.13495 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 -998.66198 247.59133 -1246.25331 299.86432 DYNA PROP> 21.13702 -996.44460 254.76048 2.21738 334.87865 DYNA INTERN> 83.36024 108.47388 0.00000 38.94537 36.88916 DYNA EXTERN> -180.91836 -1180.67159 0.00000 -152.33202 0.00000 DYNA PRESS> 0.00000 -223.25243 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 -998.52512 238.28646 -1236.81158 288.59495 DYNA PROP> 21.68301 -996.40286 245.63298 2.12226 538.79501 DYNA INTERN> 78.01744 112.60164 0.00000 45.57483 41.85458 DYNA EXTERN> -179.15055 -1184.20725 0.00000 -151.50226 0.00000 DYNA PRESS> 0.00000 -359.19667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52512 238.28646 -1236.81158 288.59495 DYNA PROP> 21.68301 -995.08602 245.63298 3.43911 538.79501 DYNA INTERN> 78.01744 112.60164 0.00000 45.57483 41.85458 DYNA EXTERN> -179.15055 -1184.20725 0.00000 -151.50226 0.00000 DYNA PRESS> 0.00000 -359.19667 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 -999.07465 250.97200 -1250.04665 303.95873 DYNA PROP> 21.33132 -996.42290 257.85354 2.65175 122.55630 DYNA INTERN> 79.12911 111.48648 0.00000 39.74096 34.63111 DYNA EXTERN> -176.70199 -1189.18634 0.00000 -149.14598 0.00000 DYNA PRESS> 0.00000 -81.70420 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 -998.46674 231.30751 -1229.77424 280.14256 DYNA PROP> 21.02645 -996.55450 238.74843 1.91224 189.03433 DYNA INTERN> 78.94392 122.12066 0.00000 41.74053 36.24248 DYNA EXTERN> -170.97029 -1189.26039 0.00000 -148.59116 0.00000 DYNA PRESS> 0.00000 -126.02289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.78230 245.21571 -1243.99801 296.98714 AVER PROP> 21.28728 -996.43016 252.27150 2.35214 254.27544 AVER INTERN> 80.10348 109.79939 0.00000 41.16621 35.49627 AVER EXTERN> -178.77251 -1181.70826 0.00000 -150.08259 0.00000 AVER PRESS> 0.00000 -169.51696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1576.00000 0.39624 8.63439 8.89035 10.45733 FLUC PROP> 0.65483 0.06469 8.40411 0.42961 262.56143 FLUC INTERN> 6.25952 7.54175 0.00000 4.64046 4.37943 FLUC EXTERN> 6.61161 7.94263 0.00000 2.32546 0.00000 FLUC PRESS> 0.00000 175.04095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14153614E-05 1.14153614E-05 E AT STEP 0 : -996.43588 -996.43588 CORR. COEFFICIENT : 5.09419098E-02 5.09419098E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.46674 231.30751 -1229.77424 280.14256 DYNA PROP> 21.02645 -996.76633 238.74843 1.70041 189.03433 DYNA INTERN> 78.94392 122.12066 0.00000 41.74053 36.24248 DYNA EXTERN> -170.97029 -1189.26039 0.00000 -148.59116 0.00000 DYNA PRESS> 0.00000 -126.02289 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 -998.78249 249.49292 -1248.27541 302.16739 DYNA PROP> 20.92329 -996.57805 256.36810 2.20444 225.16716 DYNA INTERN> 81.35294 112.52999 0.00000 34.19558 29.15965 DYNA EXTERN> -171.62975 -1182.66597 0.00000 -151.21786 0.00000 DYNA PRESS> 0.00000 -150.11144 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 -998.41978 231.21618 -1229.63596 280.03195 DYNA PROP> 21.85442 -996.52632 238.53645 1.89346 210.66368 DYNA INTERN> 89.20180 109.67554 0.00000 43.19584 35.50900 DYNA EXTERN> -187.89703 -1165.09629 0.00000 -154.22482 0.00000 DYNA PRESS> 0.00000 -140.44245 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> 788200 1576.40000 -998.41978 231.21618 -1229.63596 280.03195 DYNA PROP> 21.85442 -996.73162 238.53645 1.68815 210.66368 DYNA INTERN> 89.20180 109.67554 0.00000 43.19584 35.50900 DYNA EXTERN> -187.89703 -1165.09629 0.00000 -154.22482 0.00000 DYNA PRESS> 0.00000 -140.44245 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 -999.06135 246.18743 -1245.24878 298.16402 DYNA PROP> 21.29433 -996.41876 252.98454 2.64259 568.72961 DYNA INTERN> 82.67354 122.80297 0.00000 36.21436 27.30344 DYNA EXTERN> -171.87596 -1187.74053 0.00000 -154.62661 0.00000 DYNA PRESS> 0.00000 -379.15307 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 -998.65310 232.03414 -1230.68724 281.02260 DYNA PROP> 21.50083 -996.43343 238.95742 2.21967 714.92398 DYNA INTERN> 87.88854 113.64442 0.00000 35.81868 33.80857 DYNA EXTERN> -174.69869 -1172.69138 0.00000 -154.45738 0.00000 DYNA PRESS> 0.00000 -476.61599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65310 232.03414 -1230.68724 281.02260 DYNA PROP> 21.50083 -996.18892 238.95742 2.46418 714.92398 DYNA INTERN> 87.88854 113.64442 0.00000 35.81868 33.80857 DYNA EXTERN> -174.69869 -1172.69138 0.00000 -154.45738 0.00000 DYNA PRESS> 0.00000 -476.61599 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 -999.03865 249.03776 -1248.07640 301.61612 DYNA PROP> 20.36651 -996.32946 255.49027 2.70919 592.01131 DYNA INTERN> 75.06775 110.10714 0.00000 35.72012 28.22833 DYNA EXTERN> -171.63604 -1170.24923 0.00000 -155.31446 0.00000 DYNA PRESS> 0.00000 -394.67421 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 -999.29876 264.13911 -1263.43787 319.90577 DYNA PROP> 20.14904 -996.31642 270.32594 2.98233 294.02803 DYNA INTERN> 76.42500 108.91599 0.00000 40.29895 27.73103 DYNA EXTERN> -176.92133 -1185.98437 0.00000 -153.90314 0.00000 DYNA PRESS> 0.00000 -196.01868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.29876 264.13911 -1263.43787 319.90577 DYNA PROP> 20.14904 -996.97696 270.32594 2.32180 294.02803 DYNA INTERN> 76.42500 108.91599 0.00000 40.29895 27.73103 DYNA EXTERN> -176.92133 -1185.98437 0.00000 -153.90314 0.00000 DYNA PRESS> 0.00000 -196.01868 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 -998.85762 248.36113 -1247.21875 300.79664 DYNA PROP> 20.78837 -996.44813 255.12128 2.40949 74.64574 DYNA INTERN> 76.55653 116.15925 0.00000 30.90846 38.57343 DYNA EXTERN> -180.49618 -1176.77071 0.00000 -152.14953 0.00000 DYNA PRESS> 0.00000 -49.76383 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 -999.04885 241.95143 -1241.00028 293.03369 DYNA PROP> 20.83908 -996.48767 248.61145 2.56118 216.88024 DYNA INTERN> 84.28922 106.90026 0.00000 38.70650 42.85464 DYNA EXTERN> -177.97179 -1181.97349 0.00000 -153.80562 0.00000 DYNA PRESS> 0.00000 -144.58683 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> 788800 1577.60000 -999.04885 241.95143 -1241.00028 293.03369 DYNA PROP> 20.83908 -996.51997 248.61145 2.52887 216.88024 DYNA INTERN> 84.28922 106.90026 0.00000 38.70650 42.85464 DYNA EXTERN> -177.97179 -1181.97349 0.00000 -153.80562 0.00000 DYNA PRESS> 0.00000 -144.58683 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 -998.50898 239.39697 -1237.90595 289.93991 DYNA PROP> 22.00530 -996.65472 246.68463 1.85425 595.93157 DYNA INTERN> 84.86353 107.51853 0.00000 38.57160 32.72092 DYNA EXTERN> -167.04859 -1182.94307 0.00000 -151.58886 0.00000 DYNA PRESS> 0.00000 -397.28771 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 -999.42396 260.50803 -1259.93198 315.50807 DYNA PROP> 20.30698 -996.52557 266.84206 2.89838 496.12432 DYNA INTERN> 76.72275 112.41164 0.00000 41.66744 31.43703 DYNA EXTERN> -182.35987 -1193.32165 0.00000 -146.48933 0.00000 DYNA PRESS> 0.00000 -330.74954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.77166 243.85747 -1242.62912 295.34214 AVER PROP> 21.05339 -996.46638 250.77001 2.30528 263.61039 AVER INTERN> 78.92855 112.40894 0.00000 38.83160 35.76046 AVER EXTERN> -174.38432 -1181.67224 0.00000 -152.50212 0.00000 AVER PRESS> 0.00000 -175.74026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1578.00000 0.39566 8.57625 8.83494 10.38692 FLUC PROP> 0.65320 0.09783 8.35686 0.42141 238.10786 FLUC INTERN> 6.09435 7.28782 0.00000 3.79028 4.33555 FLUC EXTERN> 6.67538 7.18456 0.00000 2.26697 0.00000 FLUC PRESS> 0.00000 158.73857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.70605542E-05 -9.70605542E-05 E AT STEP 0 : -996.41780 -996.41780 CORR. COEFFICIENT : -0.28639750 -0.28639750 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.42396 260.50803 -1259.93198 315.50807 DYNA PROP> 20.30698 -996.85810 266.84206 2.56586 496.12432 DYNA INTERN> 76.72275 112.41164 0.00000 41.66744 31.43703 DYNA EXTERN> -182.35987 -1193.32165 0.00000 -146.48933 0.00000 DYNA PRESS> 0.00000 -330.74954 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 -998.46333 243.90327 -1242.36660 295.39761 DYNA PROP> 21.20983 -996.62647 250.83137 1.83686 487.67719 DYNA INTERN> 80.93482 112.92393 0.00000 40.90667 34.29520 DYNA EXTERN> -182.40385 -1180.63602 0.00000 -148.38734 0.00000 DYNA PRESS> 0.00000 -325.11812 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 -998.65808 245.04593 -1243.70402 296.78152 DYNA PROP> 20.25079 -996.44572 251.56397 2.21237 42.71782 DYNA INTERN> 77.27019 109.94040 0.00000 48.35714 36.85589 DYNA EXTERN> -169.45582 -1199.14673 0.00000 -147.52509 0.00000 DYNA PRESS> 0.00000 -28.47855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65808 245.04593 -1243.70402 296.78152 DYNA PROP> 20.25079 -994.09890 251.56397 4.55918 42.71782 DYNA INTERN> 77.27019 109.94040 0.00000 48.35714 36.85589 DYNA EXTERN> -169.45582 -1199.14673 0.00000 -147.52509 0.00000 DYNA PRESS> 0.00000 -28.47855 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 -998.60526 245.53181 -1244.13707 297.36999 DYNA PROP> 20.90578 -996.53263 252.32669 2.07262 254.67774 DYNA INTERN> 76.76922 106.83337 0.00000 48.00860 38.33723 DYNA EXTERN> -175.04941 -1190.97486 0.00000 -148.06122 0.00000 DYNA PRESS> 0.00000 -169.78516 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 -999.81284 260.67313 -1260.48597 315.70803 DYNA PROP> 19.26468 -996.37096 266.29096 3.44187 369.68063 DYNA INTERN> 65.48886 110.58530 0.00000 41.31776 28.97814 DYNA EXTERN> -174.46282 -1187.82211 0.00000 -144.57109 0.00000 DYNA PRESS> 0.00000 -246.45375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.81284 260.67313 -1260.48597 315.70803 DYNA PROP> 19.26468 -998.95901 266.29096 0.85382 369.68063 DYNA INTERN> 65.48886 110.58530 0.00000 41.31776 28.97814 DYNA EXTERN> -174.46282 -1187.82211 0.00000 -144.57109 0.00000 DYNA PRESS> 0.00000 -246.45375 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 -998.30688 238.12609 -1236.43297 288.40072 DYNA PROP> 21.52704 -996.43377 245.13969 1.87310 -35.46424 DYNA INTERN> 86.71654 104.35088 0.00000 32.94393 33.01229 DYNA EXTERN> -162.47211 -1183.59153 0.00000 -147.39297 0.00000 DYNA PRESS> 0.00000 23.64283 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 -998.28035 241.65939 -1239.93974 292.68000 DYNA PROP> 21.75100 -996.31854 248.76783 1.96181 476.46956 DYNA INTERN> 88.72495 106.54824 0.00000 28.41853 40.98379 DYNA EXTERN> -170.03056 -1187.11917 0.00000 -147.46551 0.00000 DYNA PRESS> 0.00000 -317.64637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28035 241.65939 -1239.93974 292.68000 DYNA PROP> 21.75100 -994.77754 248.76783 3.50280 476.46956 DYNA INTERN> 88.72495 106.54824 0.00000 28.41853 40.98379 DYNA EXTERN> -170.03056 -1187.11917 0.00000 -147.46551 0.00000 DYNA PRESS> 0.00000 -317.64637 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 -998.34390 239.98664 -1238.33054 290.65408 DYNA PROP> 21.55558 -996.47459 246.96476 1.86931 -61.68391 DYNA INTERN> 83.83724 108.82259 0.00000 45.16767 35.17200 DYNA EXTERN> -168.41386 -1192.55509 0.00000 -150.36108 0.00000 DYNA PRESS> 0.00000 41.12261 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 -998.72001 244.05120 -1242.77121 295.57678 DYNA PROP> 20.69545 -996.46181 250.67160 2.25820 537.75405 DYNA INTERN> 79.49959 111.94564 0.00000 29.98047 32.55641 DYNA EXTERN> -165.43326 -1177.50658 0.00000 -153.81349 0.00000 DYNA PRESS> 0.00000 -358.50270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72001 244.05120 -1242.77121 295.57678 DYNA PROP> 20.69545 -994.75726 250.67160 3.96275 537.75405 DYNA INTERN> 79.49959 111.94564 0.00000 29.98047 32.55641 DYNA EXTERN> -165.43326 -1177.50658 0.00000 -153.81349 0.00000 DYNA PRESS> 0.00000 -358.50270 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 -998.13618 239.53611 -1237.67228 290.10843 DYNA PROP> 21.74600 -996.42809 246.67217 1.70809 178.21219 DYNA INTERN> 83.88250 115.59950 0.00000 32.06062 37.11031 DYNA EXTERN> -177.43776 -1177.31626 0.00000 -151.57120 0.00000 DYNA PRESS> 0.00000 -118.80813 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 -998.34017 248.59219 -1246.93236 301.07649 DYNA PROP> 20.93295 -996.40936 255.55568 1.93080 588.37406 DYNA INTERN> 77.48824 117.69490 0.00000 32.37086 33.94578 DYNA EXTERN> -168.75403 -1185.92470 0.00000 -153.75340 0.00000 DYNA PRESS> 0.00000 -392.24938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.67192 244.90509 -1243.57700 296.61094 AVER PROP> 20.65398 -996.44629 251.58306 2.22563 240.49233 AVER INTERN> 77.68346 110.82272 0.00000 37.68256 36.30090 AVER EXTERN> -171.59524 -1185.60142 0.00000 -148.86999 0.00000 AVER PRESS> 0.00000 -160.32822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1580.00000 0.37450 8.49387 8.73446 10.28715 FLUC PROP> 0.63518 0.08005 8.27277 0.40334 261.70051 FLUC INTERN> 5.83355 7.11647 0.00000 5.50552 4.78308 FLUC EXTERN> 6.53696 6.79606 0.00000 2.82668 0.00000 FLUC PRESS> 0.00000 174.46701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63644454E-04 1.63644454E-04 E AT STEP 0 : -996.52819 -996.52819 CORR. COEFFICIENT : 0.59009880 0.59009880 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.34017 248.59219 -1246.93236 301.07649 DYNA PROP> 20.93295 -994.94377 255.55568 3.39640 588.37406 DYNA INTERN> 77.48824 117.69490 0.00000 32.37086 33.94578 DYNA EXTERN> -168.75403 -1185.92470 0.00000 -153.75340 0.00000 DYNA PRESS> 0.00000 -392.24938 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 -998.66087 228.52737 -1227.18824 276.77546 DYNA PROP> 20.90099 -996.47246 235.20179 2.18842 326.64131 DYNA INTERN> 82.11125 121.71621 0.00000 37.00435 39.12375 DYNA EXTERN> -166.56222 -1189.99019 0.00000 -150.59139 0.00000 DYNA PRESS> 0.00000 -217.76087 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 -998.25370 241.99156 -1240.24525 293.08229 DYNA PROP> 21.00172 -996.52340 249.13871 1.73030 429.81227 DYNA INTERN> 85.61855 110.91279 0.00000 37.86361 38.73585 DYNA EXTERN> -186.14723 -1178.30117 0.00000 -148.92766 0.00000 DYNA PRESS> 0.00000 -286.54151 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> 790200 1580.40000 -998.25370 241.99156 -1240.24525 293.08229 DYNA PROP> 21.00172 -995.14875 249.13871 3.10495 429.81227 DYNA INTERN> 85.61855 110.91279 0.00000 37.86361 38.73585 DYNA EXTERN> -186.14723 -1178.30117 0.00000 -148.92766 0.00000 DYNA PRESS> 0.00000 -286.54151 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 -998.53633 243.77945 -1242.31579 295.24766 DYNA PROP> 20.46741 -996.42943 250.59678 2.10690 102.13443 DYNA INTERN> 71.53460 123.51401 0.00000 39.45841 37.80214 DYNA EXTERN> -183.67917 -1182.66954 0.00000 -148.27624 0.00000 DYNA PRESS> 0.00000 -68.08962 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 -998.28156 236.52748 -1234.80904 286.46460 DYNA PROP> 21.27690 -996.34694 243.58915 1.93462 467.12801 DYNA INTERN> 79.05407 115.12352 0.00000 34.12292 40.49577 DYNA EXTERN> -171.95963 -1184.89256 0.00000 -146.75313 0.00000 DYNA PRESS> 0.00000 -311.41867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28156 236.52748 -1234.80904 286.46460 DYNA PROP> 21.27690 -994.39519 243.58915 3.88637 467.12801 DYNA INTERN> 79.05407 115.12352 0.00000 34.12292 40.49577 DYNA EXTERN> -171.95963 -1184.89256 0.00000 -146.75313 0.00000 DYNA PRESS> 0.00000 -311.41867 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 -999.23359 262.54970 -1261.78329 317.98079 DYNA PROP> 19.87898 -996.20494 268.69789 3.02865 -39.74866 DYNA INTERN> 75.17143 105.98220 0.00000 37.60764 32.71003 DYNA EXTERN> -178.61756 -1188.46101 0.00000 -146.17601 0.00000 DYNA PRESS> 0.00000 26.49910 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 -998.27563 237.74748 -1236.02311 287.94218 DYNA PROP> 21.46721 -996.35043 244.93414 1.92519 408.22662 DYNA INTERN> 77.37754 113.29476 0.00000 41.52964 38.70151 DYNA EXTERN> -179.06811 -1176.94443 0.00000 -150.91402 0.00000 DYNA PRESS> 0.00000 -272.15108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27563 237.74748 -1236.02311 287.94218 DYNA PROP> 21.46721 -996.49400 244.93414 1.78163 408.22662 DYNA INTERN> 77.37754 113.29476 0.00000 41.52964 38.70151 DYNA EXTERN> -179.06811 -1176.94443 0.00000 -150.91402 0.00000 DYNA PRESS> 0.00000 -272.15108 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 -998.52775 247.96275 -1246.49050 300.31416 DYNA PROP> 21.37991 -996.40315 254.91115 2.12460 105.27261 DYNA INTERN> 71.55577 110.10937 0.00000 38.65889 34.94871 DYNA EXTERN> -161.15566 -1189.16305 0.00000 -151.44453 0.00000 DYNA PRESS> 0.00000 -70.18174 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 -998.45933 246.27504 -1244.73436 298.27012 DYNA PROP> 21.09093 -996.34742 253.12325 2.11191 -5.62600 DYNA INTERN> 75.78043 117.66300 0.00000 35.14054 37.23512 DYNA EXTERN> -179.89744 -1180.59816 0.00000 -150.05785 0.00000 DYNA PRESS> 0.00000 3.75067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.45933 246.27504 -1244.73436 298.27012 DYNA PROP> 21.09093 -995.64907 253.12325 2.81025 -5.62600 DYNA INTERN> 75.78043 117.66300 0.00000 35.14054 37.23512 DYNA EXTERN> -179.89744 -1180.59816 0.00000 -150.05785 0.00000 DYNA PRESS> 0.00000 3.75067 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 -998.72638 245.92470 -1244.65108 297.84582 DYNA PROP> 21.04915 -996.39818 252.54547 2.32820 78.22572 DYNA INTERN> 79.26021 114.25313 0.00000 28.03471 39.69522 DYNA EXTERN> -183.59886 -1172.09824 0.00000 -150.19726 0.00000 DYNA PRESS> 0.00000 -52.15048 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 -998.87047 249.29917 -1248.16964 301.93273 DYNA PROP> 20.32285 -996.26435 255.81997 2.60612 670.63769 DYNA INTERN> 75.56001 115.90528 0.00000 35.36094 40.74888 DYNA EXTERN> -178.16251 -1184.55021 0.00000 -153.03204 0.00000 DYNA PRESS> 0.00000 -447.09180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.61295 246.47604 -1245.08899 298.51356 AVER PROP> 20.97140 -996.35941 253.23707 2.25354 245.30191 AVER INTERN> 78.90630 111.16295 0.00000 36.12709 37.54241 AVER EXTERN> -176.15349 -1182.87361 0.00000 -149.80063 0.00000 AVER PRESS> 0.00000 -163.53460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1582.00000 0.37968 8.63771 8.88242 10.46135 FLUC PROP> 0.64749 0.08440 8.40780 0.40803 286.04370 FLUC INTERN> 6.08409 7.26581 0.00000 3.93440 4.31203 FLUC EXTERN> 6.32850 5.98428 0.00000 1.95761 0.00000 FLUC PRESS> 0.00000 190.69580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31728091E-04 1.31728091E-04 E AT STEP 0 : -996.42534 -996.42534 CORR. COEFFICIENT : 0.45052761 0.45052761 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.87047 249.29917 -1248.16964 301.93273 DYNA PROP> 20.32285 -997.00775 255.81997 1.86272 670.63769 DYNA INTERN> 75.56001 115.90528 0.00000 35.36094 40.74888 DYNA EXTERN> -178.16251 -1184.55021 0.00000 -153.03204 0.00000 DYNA PRESS> 0.00000 -447.09180 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 -997.98689 226.00303 -1223.98992 273.71817 DYNA PROP> 21.46001 -996.36103 233.51042 1.62586 17.36229 DYNA INTERN> 68.60082 127.28558 0.00000 34.17682 44.70646 DYNA EXTERN> -168.91270 -1175.17021 0.00000 -154.67669 0.00000 DYNA PRESS> 0.00000 -11.57486 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 -998.65432 238.41375 -1237.06807 288.74911 DYNA PROP> 21.28928 -996.23596 245.27328 2.41836 227.71622 DYNA INTERN> 91.00231 104.36378 0.00000 42.04010 29.60909 DYNA EXTERN> -171.66176 -1179.27297 0.00000 -153.14862 0.00000 DYNA PRESS> 0.00000 -151.81081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65432 238.41375 -1237.06807 288.74911 DYNA PROP> 21.28928 -996.24249 245.27328 2.41183 227.71622 DYNA INTERN> 91.00231 104.36378 0.00000 42.04010 29.60909 DYNA EXTERN> -171.66176 -1179.27297 0.00000 -153.14862 0.00000 DYNA PRESS> 0.00000 -151.81081 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 -998.03911 235.82267 -1233.86177 285.61098 DYNA PROP> 22.81808 -996.32956 243.72599 1.70954 168.74956 DYNA INTERN> 86.32485 111.96258 0.00000 40.31206 37.39302 DYNA EXTERN> -182.43290 -1173.32533 0.00000 -154.09605 0.00000 DYNA PRESS> 0.00000 -112.49971 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 -999.08895 251.16325 -1250.25220 304.19037 DYNA PROP> 21.57660 -996.36639 258.34491 2.72256 335.19312 DYNA INTERN> 84.90784 95.90778 0.00000 48.19450 36.03354 DYNA EXTERN> -177.29592 -1184.56830 0.00000 -153.43164 0.00000 DYNA PRESS> 0.00000 -223.46208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08895 251.16325 -1250.25220 304.19037 DYNA PROP> 21.57660 -997.74608 258.34491 1.34287 335.19312 DYNA INTERN> 84.90784 95.90778 0.00000 48.19450 36.03354 DYNA EXTERN> -177.29592 -1184.56830 0.00000 -153.43164 0.00000 DYNA PRESS> 0.00000 -223.46208 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 -998.63957 253.12192 -1251.76149 306.56256 DYNA PROP> 22.52883 -996.37603 260.92405 2.26354 20.58341 DYNA INTERN> 81.02585 108.67487 0.00000 50.10516 33.30843 DYNA EXTERN> -172.68258 -1201.09186 0.00000 -151.10135 0.00000 DYNA PRESS> 0.00000 -13.72227 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 -998.79309 252.29877 -1251.09186 305.56563 DYNA PROP> 21.92283 -996.36265 259.93966 2.43044 154.95706 DYNA INTERN> 86.03409 109.17098 0.00000 34.86352 33.22283 DYNA EXTERN> -179.47618 -1180.56089 0.00000 -154.34620 0.00000 DYNA PRESS> 0.00000 -103.30471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.79309 252.29877 -1251.09186 305.56563 DYNA PROP> 21.92283 -994.18910 259.93966 4.60398 154.95706 DYNA INTERN> 86.03409 109.17098 0.00000 34.86352 33.22283 DYNA EXTERN> -179.47618 -1180.56089 0.00000 -154.34620 0.00000 DYNA PRESS> 0.00000 -103.30471 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 -999.40308 249.95571 -1249.35878 302.72788 DYNA PROP> 20.74960 -996.26993 256.74502 3.13315 235.82451 DYNA INTERN> 71.33594 112.08387 0.00000 36.58474 39.18731 DYNA EXTERN> -174.68248 -1179.06515 0.00000 -154.80302 0.00000 DYNA PRESS> 0.00000 -157.21634 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 -998.79396 256.80513 -1255.59909 311.02340 DYNA PROP> 21.26980 -996.35960 263.94777 2.43436 427.32334 DYNA INTERN> 86.94602 105.90049 0.00000 43.07216 32.82726 DYNA EXTERN> -192.50296 -1177.31109 0.00000 -154.53096 0.00000 DYNA PRESS> 0.00000 -284.88222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791800 1583.60000 -998.79396 256.80513 -1255.59909 311.02340 DYNA PROP> 21.26980 -997.23942 263.94777 1.55453 427.32334 DYNA INTERN> 86.94602 105.90049 0.00000 43.07216 32.82726 DYNA EXTERN> -192.50296 -1177.31109 0.00000 -154.53096 0.00000 DYNA PRESS> 0.00000 -284.88222 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 -998.25419 240.18086 -1238.43505 290.88930 DYNA PROP> 21.80007 -996.30914 247.73737 1.94505 -62.40199 DYNA INTERN> 86.27635 113.95224 0.00000 38.44019 33.82330 DYNA EXTERN> -172.19845 -1183.90801 0.00000 -154.82068 0.00000 DYNA PRESS> 0.00000 41.60133 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 -998.27947 240.32311 -1238.60258 291.06158 DYNA PROP> 22.26555 -996.22282 248.01516 2.05666 841.91015 DYNA INTERN> 89.47516 118.50218 0.00000 36.44656 32.76603 DYNA EXTERN> -195.28339 -1162.90846 0.00000 -157.60066 0.00000 DYNA PRESS> 0.00000 -561.27343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.72378 246.24500 -1244.96878 298.23374 AVER PROP> 21.65785 -996.30658 253.49556 2.41721 263.25484 AVER INTERN> 82.68622 110.48565 0.00000 37.48806 35.53417 AVER EXTERN> -176.32297 -1180.86828 0.00000 -153.97163 0.00000 AVER PRESS> 0.00000 -175.50322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1584.00000 0.40720 8.12820 8.41109 9.84428 FLUC PROP> 0.72545 0.06499 7.92739 0.43688 283.43562 FLUC INTERN> 6.35594 7.09579 0.00000 5.17179 3.97882 FLUC EXTERN> 7.48706 7.99254 0.00000 1.62212 0.00000 FLUC PRESS> 0.00000 188.95708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23035474E-05 -1.23035474E-05 E AT STEP 0 : -996.30042 -996.30042 CORR. COEFFICIENT : -5.46503788E-02 -5.46503788E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27947 240.32311 -1238.60258 291.06158 DYNA PROP> 22.26555 -993.20602 248.01516 5.07346 841.91015 DYNA INTERN> 89.47516 118.50218 0.00000 36.44656 32.76603 DYNA EXTERN> -195.28339 -1162.90846 0.00000 -157.60066 0.00000 DYNA PRESS> 0.00000 -561.27343 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 -998.98163 261.48940 -1260.47102 316.69663 DYNA PROP> 21.40881 -996.26042 268.52278 2.72120 -402.31717 DYNA INTERN> 79.51496 115.89231 0.00000 34.90802 33.93739 DYNA EXTERN> -178.37802 -1192.16742 0.00000 -154.17825 0.00000 DYNA PRESS> 0.00000 268.21145 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 -999.31488 249.89388 -1249.20876 302.65300 DYNA PROP> 20.58950 -996.15798 256.59470 3.15690 480.82737 DYNA INTERN> 79.05898 108.62950 0.00000 30.62270 40.63742 DYNA EXTERN> -178.47878 -1171.41016 0.00000 -158.26841 0.00000 DYNA PRESS> 0.00000 -320.55158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.31488 249.89388 -1249.20876 302.65300 DYNA PROP> 20.58950 -996.77481 256.59470 2.54006 480.82737 DYNA INTERN> 79.05898 108.62950 0.00000 30.62270 40.63742 DYNA EXTERN> -178.47878 -1171.41016 0.00000 -158.26841 0.00000 DYNA PRESS> 0.00000 -320.55158 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 -998.84364 241.76552 -1240.60916 292.80853 DYNA PROP> 22.34272 -996.27026 249.30449 2.57338 189.92517 DYNA INTERN> 83.82237 97.81095 0.00000 31.90375 30.38585 DYNA EXTERN> -165.73896 -1163.11194 0.00000 -155.68117 0.00000 DYNA PRESS> 0.00000 -126.61678 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 -999.36898 266.69729 -1266.06627 323.00405 DYNA PROP> 20.71695 -996.07933 273.31986 3.28965 231.27567 DYNA INTERN> 72.53386 113.45974 0.00000 36.67488 30.51074 DYNA EXTERN> -182.07100 -1188.49891 0.00000 -148.67559 0.00000 DYNA PRESS> 0.00000 -154.18378 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> 792400 1584.80000 -999.36898 266.69729 -1266.06627 323.00405 DYNA PROP> 20.71695 -995.57007 273.31986 3.79890 231.27567 DYNA INTERN> 72.53386 113.45974 0.00000 36.67488 30.51074 DYNA EXTERN> -182.07100 -1188.49891 0.00000 -148.67559 0.00000 DYNA PRESS> 0.00000 -154.18378 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 -998.85795 246.91592 -1245.77387 299.04631 DYNA PROP> 21.22918 -996.28000 254.13614 2.57795 339.91497 DYNA INTERN> 83.65239 105.47239 0.00000 35.89575 38.16764 DYNA EXTERN> -176.97029 -1184.10645 0.00000 -147.88529 0.00000 DYNA PRESS> 0.00000 -226.60998 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 -998.40154 230.72816 -1229.12970 279.44090 DYNA PROP> 21.57415 -996.29718 238.32036 2.10436 398.19842 DYNA INTERN> 77.61325 122.49321 0.00000 35.83641 37.36532 DYNA EXTERN> -161.40619 -1194.67513 0.00000 -146.35657 0.00000 DYNA PRESS> 0.00000 -265.46562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.40154 230.72816 -1229.12970 279.44090 DYNA PROP> 21.57415 -997.61548 238.32036 0.78605 398.19842 DYNA INTERN> 77.61325 122.49321 0.00000 35.83641 37.36532 DYNA EXTERN> -161.40619 -1194.67513 0.00000 -146.35657 0.00000 DYNA PRESS> 0.00000 -265.46562 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 -998.32894 245.21184 -1243.54079 296.98246 DYNA PROP> 22.05469 -996.29805 252.86294 2.03089 51.86253 DYNA INTERN> 84.70277 116.59923 0.00000 39.51835 30.62566 DYNA EXTERN> -188.79664 -1175.62221 0.00000 -150.56794 0.00000 DYNA PRESS> 0.00000 -34.57502 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 -999.00341 254.76639 -1253.76980 308.55423 DYNA PROP> 21.15961 -996.29770 261.69055 2.70571 183.99606 DYNA INTERN> 76.52062 107.35655 0.00000 44.47366 29.78280 DYNA EXTERN> -179.79343 -1182.66460 0.00000 -149.44541 0.00000 DYNA PRESS> 0.00000 -122.66404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00341 254.76639 -1253.76980 308.55423 DYNA PROP> 21.15961 -996.29119 261.69055 2.71222 183.99606 DYNA INTERN> 76.52062 107.35655 0.00000 44.47366 29.78280 DYNA EXTERN> -179.79343 -1182.66460 0.00000 -149.44541 0.00000 DYNA PRESS> 0.00000 -122.66404 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 -998.78456 261.07467 -1259.85923 316.19435 DYNA PROP> 21.91362 -996.32622 268.27413 2.45834 648.53370 DYNA INTERN> 80.72987 99.31719 0.00000 42.71154 37.11941 DYNA EXTERN> -196.71853 -1172.16001 0.00000 -150.85870 0.00000 DYNA PRESS> 0.00000 -432.35580 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 -998.50758 240.27083 -1238.77841 290.99827 DYNA PROP> 22.43275 -996.33529 247.71449 2.17229 98.33129 DYNA INTERN> 87.04136 125.03764 0.00000 38.34951 34.15282 DYNA EXTERN> -187.82468 -1184.52199 0.00000 -151.01308 0.00000 DYNA PRESS> 0.00000 -65.55419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70483 246.33680 -1245.04163 298.34492 AVER PROP> 21.78918 -996.25952 253.67727 2.44531 248.63061 AVER INTERN> 83.32295 110.61180 0.00000 36.88394 34.00023 AVER EXTERN> -176.31461 -1182.20998 0.00000 -151.33597 0.00000 AVER PRESS> 0.00000 -165.75374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1586.00000 0.40116 8.34108 8.59224 10.10210 FLUC PROP> 0.66489 0.06496 8.08056 0.43604 280.13598 FLUC INTERN> 6.10720 6.41682 0.00000 3.78754 3.78518 FLUC EXTERN> 8.17092 9.51569 0.00000 3.80732 0.00000 FLUC PRESS> 0.00000 186.75732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01258023E-04 -1.01258023E-04 E AT STEP 0 : -996.20884 -996.20884 CORR. COEFFICIENT : -0.45000280 -0.45000280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.50758 240.27083 -1238.77841 290.99827 DYNA PROP> 22.43275 -998.53938 247.71449 -0.03180 98.33129 DYNA INTERN> 87.04136 125.03764 0.00000 38.34951 34.15282 DYNA EXTERN> -187.82468 -1184.52199 0.00000 -151.01308 0.00000 DYNA PRESS> 0.00000 -65.55419 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 -998.25406 240.55441 -1238.80847 291.34172 DYNA PROP> 22.69367 -996.33323 248.27308 1.92083 399.16280 DYNA INTERN> 91.14118 105.12830 0.00000 38.28181 30.10933 DYNA EXTERN> -179.14549 -1173.78506 0.00000 -150.53854 0.00000 DYNA PRESS> 0.00000 -266.10853 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 -999.38378 253.36721 -1252.75099 306.85964 DYNA PROP> 20.76152 -996.26290 259.79798 3.12088 332.40463 DYNA INTERN> 76.85037 100.81751 0.00000 40.68062 34.50814 DYNA EXTERN> -178.24200 -1182.99773 0.00000 -144.36791 0.00000 DYNA PRESS> 0.00000 -221.60308 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> 793200 1586.40000 -999.38378 253.36721 -1252.75099 306.85964 DYNA PROP> 20.76152 -997.88336 259.79798 1.50042 332.40463 DYNA INTERN> 76.85037 100.81751 0.00000 40.68062 34.50814 DYNA EXTERN> -178.24200 -1182.99773 0.00000 -144.36791 0.00000 DYNA PRESS> 0.00000 -221.60308 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 -998.48105 254.64472 -1253.12576 308.40686 DYNA PROP> 21.47477 -996.21180 261.83098 2.26925 -30.72419 DYNA INTERN> 79.99301 97.78975 0.00000 39.58756 31.35265 DYNA EXTERN> -171.77215 -1186.53158 0.00000 -143.54500 0.00000 DYNA PRESS> 0.00000 20.48279 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 -998.89457 252.85325 -1251.74782 306.23717 DYNA PROP> 20.78837 -996.17687 259.58116 2.71771 120.13001 DYNA INTERN> 73.41211 111.09871 0.00000 41.75495 31.31794 DYNA EXTERN> -175.44166 -1188.95684 0.00000 -144.93304 0.00000 DYNA PRESS> 0.00000 -80.08667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.89457 252.85325 -1251.74782 306.23717 DYNA PROP> 20.78837 -998.54174 259.58116 0.35283 120.13001 DYNA INTERN> 73.41211 111.09871 0.00000 41.75495 31.31794 DYNA EXTERN> -175.44166 -1188.95684 0.00000 -144.93304 0.00000 DYNA PRESS> 0.00000 -80.08667 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 -998.95450 232.44081 -1231.39531 281.51513 DYNA PROP> 21.27916 -996.18992 239.32669 2.76458 375.41704 DYNA INTERN> 75.28532 115.72240 0.00000 36.22148 38.03465 DYNA EXTERN> -164.50057 -1185.54410 0.00000 -146.61448 0.00000 DYNA PRESS> 0.00000 -250.27802 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 -998.24477 241.32127 -1239.56604 292.27049 DYNA PROP> 22.07975 -996.24367 248.71452 2.00110 -4.48271 DYNA INTERN> 89.52734 99.64554 0.00000 35.89880 39.12120 DYNA EXTERN> -173.98726 -1181.12791 0.00000 -148.64376 0.00000 DYNA PRESS> 0.00000 2.98847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793600 1587.20000 -998.24477 241.32127 -1239.56604 292.27049 DYNA PROP> 22.07975 -996.17932 248.71452 2.06545 -4.48271 DYNA INTERN> 89.52734 99.64554 0.00000 35.89880 39.12120 DYNA EXTERN> -173.98726 -1181.12791 0.00000 -148.64376 0.00000 DYNA PRESS> 0.00000 2.98847 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 -999.30644 253.78592 -1253.09236 307.36675 DYNA PROP> 20.65275 -996.10228 260.19407 3.20416 445.02146 DYNA INTERN> 77.24230 108.70811 0.00000 43.79853 32.75826 DYNA EXTERN> -183.80288 -1181.28857 0.00000 -150.50810 0.00000 DYNA PRESS> 0.00000 -296.68097 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 -998.02162 233.44948 -1231.47109 282.73675 DYNA PROP> 22.48688 -996.25521 241.08587 1.76641 165.38913 DYNA INTERN> 85.59836 119.45038 0.00000 37.26310 35.05732 DYNA EXTERN> -174.64046 -1186.87732 0.00000 -147.32246 0.00000 DYNA PRESS> 0.00000 -110.25942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02162 233.44948 -1231.47109 282.73675 DYNA PROP> 22.48688 -995.52824 241.08587 2.49338 165.38913 DYNA INTERN> 85.59836 119.45038 0.00000 37.26310 35.05732 DYNA EXTERN> -174.64046 -1186.87732 0.00000 -147.32246 0.00000 DYNA PRESS> 0.00000 -110.25942 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 -998.27730 246.15906 -1244.43636 298.12966 DYNA PROP> 21.91445 -996.16528 253.61592 2.11202 220.95504 DYNA INTERN> 81.73923 106.79797 0.00000 44.44152 31.81022 DYNA EXTERN> -166.72006 -1196.78085 0.00000 -145.72439 0.00000 DYNA PRESS> 0.00000 -147.30336 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 -999.62287 274.39303 -1274.01589 332.32455 DYNA PROP> 20.46026 -996.13259 280.59734 3.49028 337.50453 DYNA INTERN> 72.21157 97.82051 0.00000 39.59385 32.30482 DYNA EXTERN> -191.93092 -1175.38780 0.00000 -148.62792 0.00000 DYNA PRESS> 0.00000 -225.00302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.59947 244.13501 -1242.73448 295.67828 AVER PROP> 21.67177 -996.21524 251.28244 2.38423 246.88099 AVER INTERN> 82.12929 108.54746 0.00000 39.85662 35.08817 AVER EXTERN> -174.83761 -1186.46802 0.00000 -147.05038 0.00000 AVER PRESS> 0.00000 -164.58733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1588.00000 0.36636 8.38120 8.60209 10.15069 FLUC PROP> 0.60357 0.06745 8.17701 0.39455 269.21001 FLUC INTERN> 5.93856 7.50302 0.00000 4.10638 3.96119 FLUC EXTERN> 7.51817 6.19683 0.00000 2.28345 0.00000 FLUC PRESS> 0.00000 179.47334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50290730E-04 1.50290730E-04 E AT STEP 0 : -996.29046 -996.29046 CORR. COEFFICIENT : 0.64326353 0.64326353 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62287 274.39303 -1274.01589 332.32455 DYNA PROP> 20.46026 -997.16828 280.59734 2.45458 337.50453 DYNA INTERN> 72.21157 97.82051 0.00000 39.59385 32.30482 DYNA EXTERN> -191.93092 -1175.38780 0.00000 -148.62792 0.00000 DYNA PRESS> 0.00000 -225.00302 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 -998.67723 245.33683 -1244.01406 297.13384 DYNA PROP> 22.24984 -996.17699 252.49739 2.50024 275.11954 DYNA INTERN> 78.95764 117.57007 0.00000 36.45618 36.33156 DYNA EXTERN> -182.67692 -1184.05414 0.00000 -146.59845 0.00000 DYNA PRESS> 0.00000 -183.41302 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 -998.74279 246.19244 -1244.93524 298.17009 DYNA PROP> 21.38998 -996.18049 253.32537 2.56230 305.56087 DYNA INTERN> 79.78932 124.09376 0.00000 39.87599 34.10179 DYNA EXTERN> -197.04036 -1177.86730 0.00000 -147.88843 0.00000 DYNA PRESS> 0.00000 -203.70725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74279 246.19244 -1244.93524 298.17009 DYNA PROP> 21.38998 -997.19437 253.32537 1.54843 305.56087 DYNA INTERN> 79.78932 124.09376 0.00000 39.87599 34.10179 DYNA EXTERN> -197.04036 -1177.86730 0.00000 -147.88843 0.00000 DYNA PRESS> 0.00000 -203.70725 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 -998.34594 247.30079 -1245.64673 299.51244 DYNA PROP> 21.80812 -996.18661 254.73398 2.15934 456.23791 DYNA INTERN> 77.76194 113.61837 0.00000 39.80560 34.62376 DYNA EXTERN> -185.38566 -1177.13607 0.00000 -148.93467 0.00000 DYNA PRESS> 0.00000 -304.15861 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 -998.62764 239.70224 -1238.32988 290.30964 DYNA PROP> 21.59209 -996.17729 246.75996 2.45035 459.07572 DYNA INTERN> 87.94906 114.78495 0.00000 34.97812 40.73913 DYNA EXTERN> -177.53986 -1193.20169 0.00000 -146.03959 0.00000 DYNA PRESS> 0.00000 -306.05048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62764 239.70224 -1238.32988 290.30964 DYNA PROP> 21.59209 -996.83706 246.75996 1.79058 459.07572 DYNA INTERN> 87.94906 114.78495 0.00000 34.97812 40.73913 DYNA EXTERN> -177.53986 -1193.20169 0.00000 -146.03959 0.00000 DYNA PRESS> 0.00000 -306.05048 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 -998.10129 236.97878 -1235.08007 287.01118 DYNA PROP> 21.66902 -996.13522 244.25280 1.96607 -14.81901 DYNA INTERN> 72.54529 120.37746 0.00000 52.32325 37.36265 DYNA EXTERN> -182.44941 -1186.68202 0.00000 -148.55730 0.00000 DYNA PRESS> 0.00000 9.87934 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 -998.91680 251.66856 -1250.58536 304.80236 DYNA PROP> 20.74483 -996.12387 258.15294 2.79293 112.18703 DYNA INTERN> 71.99529 103.13025 0.00000 43.29109 37.18446 DYNA EXTERN> -179.21434 -1174.12999 0.00000 -152.84212 0.00000 DYNA PRESS> 0.00000 -74.79136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.91680 251.66856 -1250.58536 304.80236 DYNA PROP> 20.74483 -995.88454 258.15294 3.03226 112.18703 DYNA INTERN> 71.99529 103.13025 0.00000 43.29109 37.18446 DYNA EXTERN> -179.21434 -1174.12999 0.00000 -152.84212 0.00000 DYNA PRESS> 0.00000 -74.79136 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 -998.39281 242.91830 -1241.31112 294.20470 DYNA PROP> 21.62778 -996.15271 249.85617 2.24010 67.38462 DYNA INTERN> 75.21914 119.23348 0.00000 34.90385 36.93304 DYNA EXTERN> -172.12466 -1185.73038 0.00000 -149.74558 0.00000 DYNA PRESS> 0.00000 -44.92308 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 -998.59283 245.55724 -1244.15006 297.40078 DYNA PROP> 21.64081 -996.15638 252.33956 2.43644 108.96832 DYNA INTERN> 83.84193 101.75447 0.00000 44.17899 29.25214 DYNA EXTERN> -169.64467 -1180.64286 0.00000 -152.89008 0.00000 DYNA PRESS> 0.00000 -72.64555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.59283 245.55724 -1244.15006 297.40078 DYNA PROP> 21.64081 -996.05909 252.33956 2.53374 108.96832 DYNA INTERN> 83.84193 101.75447 0.00000 44.17899 29.25214 DYNA EXTERN> -169.64467 -1180.64286 0.00000 -152.89008 0.00000 DYNA PRESS> 0.00000 -72.64555 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 -999.08526 247.52365 -1246.60891 299.78235 DYNA PROP> 20.45894 -996.16156 253.88882 2.92370 547.54464 DYNA INTERN> 78.19223 103.37186 0.00000 49.44967 31.48037 DYNA EXTERN> -170.99886 -1181.95883 0.00000 -156.14535 0.00000 DYNA PRESS> 0.00000 -365.02976 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 -998.61865 253.27632 -1251.89496 306.74955 DYNA PROP> 20.65452 -996.14449 259.91798 2.47416 106.01826 DYNA INTERN> 76.32915 115.85887 0.00000 35.15733 33.88135 DYNA EXTERN> -175.64932 -1183.60121 0.00000 -153.87114 0.00000 DYNA PRESS> 0.00000 -70.67884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.50966 245.69265 -1244.20232 297.56478 AVER PROP> 21.47146 -996.16210 252.73734 2.34756 263.89376 AVER INTERN> 80.64357 110.10489 0.00000 41.30865 35.12115 AVER EXTERN> -178.86368 -1182.45496 0.00000 -150.06193 0.00000 AVER PRESS> 0.00000 -175.92917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1590.00000 0.36047 8.78994 8.99291 10.64573 FLUC PROP> 0.66349 0.05341 8.59036 0.38882 245.52044 FLUC INTERN> 6.31003 7.53831 0.00000 4.63809 4.29156 FLUC EXTERN> 6.28641 6.92531 0.00000 3.44719 0.00000 FLUC PRESS> 0.00000 163.68029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.77185553E-05 2.77185553E-05 E AT STEP 0 : -996.17597 -996.17597 CORR. COEFFICIENT : 0.14982881 0.14982881 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61865 253.27632 -1251.89496 306.74955 DYNA PROP> 20.65452 -996.58292 259.91798 2.03572 106.01826 DYNA INTERN> 76.32915 115.85887 0.00000 35.15733 33.88135 DYNA EXTERN> -175.64932 -1183.60121 0.00000 -153.87114 0.00000 DYNA PRESS> 0.00000 -70.67884 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 -998.49823 235.25937 -1233.75759 284.92876 DYNA PROP> 20.73720 -996.07064 242.20191 2.42758 102.28470 DYNA INTERN> 73.74928 123.97376 0.00000 34.13259 39.35125 DYNA EXTERN> -177.84248 -1173.71663 0.00000 -153.40536 0.00000 DYNA PRESS> 0.00000 -68.18980 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 -998.15043 235.61171 -1233.76214 285.35549 DYNA PROP> 22.11301 -996.20245 242.92645 1.94798 210.39168 DYNA INTERN> 89.17885 109.93315 0.00000 39.93639 37.39412 DYNA EXTERN> -185.51736 -1169.48666 0.00000 -155.20062 0.00000 DYNA PRESS> 0.00000 -140.26112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15043 235.61171 -1233.76214 285.35549 DYNA PROP> 22.11301 -995.05794 242.92645 3.09249 210.39168 DYNA INTERN> 89.17885 109.93315 0.00000 39.93639 37.39412 DYNA EXTERN> -185.51736 -1169.48666 0.00000 -155.20062 0.00000 DYNA PRESS> 0.00000 -140.26112 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 -998.39946 250.55286 -1248.95232 303.45110 DYNA PROP> 21.46792 -996.17428 257.54211 2.22518 -79.13022 DYNA INTERN> 82.41660 108.33730 0.00000 34.05637 33.27947 DYNA EXTERN> -182.86441 -1172.18207 0.00000 -151.99557 0.00000 DYNA PRESS> 0.00000 52.75348 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 -998.07441 235.94876 -1234.02317 285.76369 DYNA PROP> 21.99073 -996.26419 243.17415 1.81022 316.43968 DYNA INTERN> 85.06777 116.95663 0.00000 41.25171 32.77987 DYNA EXTERN> -176.27545 -1181.39186 0.00000 -152.41184 0.00000 DYNA PRESS> 0.00000 -210.95978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.07441 235.94876 -1234.02317 285.76369 DYNA PROP> 21.99073 -995.12400 243.17415 2.95041 316.43968 DYNA INTERN> 85.06777 116.95663 0.00000 41.25171 32.77987 DYNA EXTERN> -176.27545 -1181.39186 0.00000 -152.41184 0.00000 DYNA PRESS> 0.00000 -210.95978 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 -998.75805 246.29694 -1245.05499 298.29665 DYNA PROP> 20.54835 -996.22170 252.79316 2.53635 -267.82845 DYNA INTERN> 66.72409 112.30926 0.00000 50.49957 38.97323 DYNA EXTERN> -176.22280 -1189.20744 0.00000 -148.13090 0.00000 DYNA PRESS> 0.00000 178.55230 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 -998.22578 248.70668 -1246.93246 301.21515 DYNA PROP> 21.19631 -996.24001 255.73082 1.98577 286.14827 DYNA INTERN> 80.05555 117.10973 0.00000 39.31395 36.89641 DYNA EXTERN> -184.11446 -1186.66692 0.00000 -149.52673 0.00000 DYNA PRESS> 0.00000 -190.76551 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> 795600 1591.20000 -998.22578 248.70668 -1246.93246 301.21515 DYNA PROP> 21.19631 -996.19969 255.73082 2.02610 286.14827 DYNA INTERN> 80.05555 117.10973 0.00000 39.31395 36.89641 DYNA EXTERN> -184.11446 -1186.66692 0.00000 -149.52673 0.00000 DYNA PRESS> 0.00000 -190.76551 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 -998.32003 240.55630 -1238.87633 291.34401 DYNA PROP> 20.86916 -996.17049 247.56256 2.14954 311.54076 DYNA INTERN> 76.56311 121.39865 0.00000 41.30726 33.18125 DYNA EXTERN> -186.57003 -1177.81768 0.00000 -146.93888 0.00000 DYNA PRESS> 0.00000 -207.69384 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 -998.25875 235.20379 -1233.46254 284.86144 DYNA PROP> 21.55476 -996.19210 242.12451 2.06665 619.73459 DYNA INTERN> 79.62416 120.92848 0.00000 44.19043 35.22981 DYNA EXTERN> -188.36322 -1173.59739 0.00000 -151.47480 0.00000 DYNA PRESS> 0.00000 -413.15639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25875 235.20379 -1233.46254 284.86144 DYNA PROP> 21.55476 -998.00240 242.12451 0.25635 619.73459 DYNA INTERN> 79.62416 120.92848 0.00000 44.19043 35.22981 DYNA EXTERN> -188.36322 -1173.59739 0.00000 -151.47480 0.00000 DYNA PRESS> 0.00000 -413.15639 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 -997.96926 240.47918 -1238.44843 291.25060 DYNA PROP> 21.80894 -996.16564 247.61868 1.80362 381.38799 DYNA INTERN> 86.72632 115.20079 0.00000 30.87618 39.01155 DYNA EXTERN> -185.50491 -1171.94982 0.00000 -152.80854 0.00000 DYNA PRESS> 0.00000 -254.25866 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 -998.69006 253.40455 -1252.09461 306.90486 DYNA PROP> 20.10181 -996.01605 259.58049 2.67401 26.03753 DYNA INTERN> 74.90755 117.03069 0.00000 40.43922 31.58243 DYNA EXTERN> -183.22566 -1181.78150 0.00000 -151.04734 0.00000 DYNA PRESS> 0.00000 -17.35835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.44319 245.82276 -1244.26595 297.72236 AVER PROP> 21.15031 -996.16617 252.65494 2.27702 248.27716 AVER INTERN> 79.87894 110.21889 0.00000 40.47936 35.19356 AVER EXTERN> -180.54814 -1178.07062 0.00000 -151.41793 0.00000 AVER PRESS> 0.00000 -165.51810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1592.00000 0.34482 8.31694 8.54629 10.07286 FLUC PROP> 0.58605 0.06481 8.10255 0.36989 239.06364 FLUC INTERN> 5.98688 7.16868 0.00000 4.90437 4.21048 FLUC EXTERN> 6.57314 6.65048 0.00000 2.22121 0.00000 FLUC PRESS> 0.00000 159.37576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57612268E-05 2.57612268E-05 E AT STEP 0 : -996.17906 -996.17906 CORR. COEFFICIENT : 0.11474182 0.11474182 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69006 253.40455 -1252.09461 306.90486 DYNA PROP> 20.10181 -998.46777 259.58049 0.22229 26.03753 DYNA INTERN> 74.90755 117.03069 0.00000 40.43922 31.58243 DYNA EXTERN> -183.22566 -1181.78150 0.00000 -151.04734 0.00000 DYNA PRESS> 0.00000 -17.35835 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 -998.26417 247.33580 -1245.59997 299.55484 DYNA PROP> 21.01788 -995.98392 254.00685 2.28025 189.98141 DYNA INTERN> 78.88550 105.65649 0.00000 39.93099 35.56725 DYNA EXTERN> -182.53149 -1170.66215 0.00000 -152.44658 0.00000 DYNA PRESS> 0.00000 -126.65427 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 -998.67646 252.36372 -1251.04017 305.64428 DYNA PROP> 20.62974 -995.97935 258.76801 2.69711 -50.32082 DYNA INTERN> 70.90577 108.97295 0.00000 34.05175 33.42071 DYNA EXTERN> -163.66731 -1183.40509 0.00000 -151.31894 0.00000 DYNA PRESS> 0.00000 33.54721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67646 252.36372 -1251.04017 305.64428 DYNA PROP> 20.62974 -997.15433 258.76801 1.52213 -50.32082 DYNA INTERN> 70.90577 108.97295 0.00000 34.05175 33.42071 DYNA EXTERN> -163.66731 -1183.40509 0.00000 -151.31894 0.00000 DYNA PRESS> 0.00000 33.54721 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 -999.12919 267.00918 -1266.13837 323.38179 DYNA PROP> 20.12958 -995.96265 273.05960 3.16654 178.57511 DYNA INTERN> 69.55718 103.73883 0.00000 43.21536 26.77961 DYNA EXTERN> -160.63309 -1196.41897 0.00000 -152.37729 0.00000 DYNA PRESS> 0.00000 -119.05007 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 -998.64104 245.91077 -1244.55181 297.82895 DYNA PROP> 20.54320 -996.10198 252.35114 2.53906 132.06211 DYNA INTERN> 80.39558 113.45332 0.00000 46.23266 36.41833 DYNA EXTERN> -173.97861 -1196.44118 0.00000 -150.63192 0.00000 DYNA PRESS> 0.00000 -88.04141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64104 245.91077 -1244.55181 297.82895 DYNA PROP> 20.54320 -999.32131 252.35114 -0.68027 132.06211 DYNA INTERN> 80.39558 113.45332 0.00000 46.23266 36.41833 DYNA EXTERN> -173.97861 -1196.44118 0.00000 -150.63192 0.00000 DYNA PRESS> 0.00000 -88.04141 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 -997.35730 238.65194 -1236.00924 289.03759 DYNA PROP> 22.33238 -996.22489 246.50539 1.13242 -128.21909 DYNA INTERN> 82.53161 117.84314 0.00000 38.26636 32.28551 DYNA EXTERN> -172.00157 -1184.85620 0.00000 -150.07809 0.00000 DYNA PRESS> 0.00000 85.47939 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 -998.30148 243.68272 -1241.98420 295.13049 DYNA PROP> 20.89832 -996.09170 250.67392 2.20978 435.30755 DYNA INTERN> 80.30376 112.85755 0.00000 41.87735 39.76210 DYNA EXTERN> -187.78273 -1180.36713 0.00000 -148.63508 0.00000 DYNA PRESS> 0.00000 -290.20504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.30148 243.68272 -1241.98420 295.13049 DYNA PROP> 20.89832 -995.24415 250.67392 3.05733 435.30755 DYNA INTERN> 80.30376 112.85755 0.00000 41.87735 39.76210 DYNA EXTERN> -187.78273 -1180.36713 0.00000 -148.63508 0.00000 DYNA PRESS> 0.00000 -290.20504 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 -998.37166 244.74479 -1243.11645 296.41680 DYNA PROP> 21.24695 -996.07375 251.66932 2.29791 -7.93905 DYNA INTERN> 84.68966 106.01352 0.00000 39.65066 31.91358 DYNA EXTERN> -183.82391 -1176.68623 0.00000 -144.87374 0.00000 DYNA PRESS> 0.00000 5.29270 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 -999.16560 259.54660 -1258.71219 314.34365 DYNA PROP> 20.27389 -995.94549 265.58103 3.22010 221.00279 DYNA INTERN> 79.88512 96.49713 0.00000 33.48185 42.12515 DYNA EXTERN> -180.49850 -1183.84080 0.00000 -146.36216 0.00000 DYNA PRESS> 0.00000 -147.33520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.16560 259.54660 -1258.71219 314.34365 DYNA PROP> 20.27389 -994.61869 265.58103 4.54691 221.00279 DYNA INTERN> 79.88512 96.49713 0.00000 33.48185 42.12515 DYNA EXTERN> -180.49850 -1183.84080 0.00000 -146.36216 0.00000 DYNA PRESS> 0.00000 -147.33520 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 -999.02846 251.47378 -1250.50224 304.56646 DYNA PROP> 19.83047 -995.99205 257.59972 3.03641 1077.33278 DYNA INTERN> 76.92102 103.09913 0.00000 42.45031 35.89171 DYNA EXTERN> -171.09967 -1187.84424 0.00000 -149.92049 0.00000 DYNA PRESS> 0.00000 -718.22185 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 -998.71005 244.09503 -1242.80508 295.62986 DYNA PROP> 20.46572 -996.06917 250.42111 2.64087 59.25281 DYNA INTERN> 80.33301 103.55950 0.00000 47.05876 30.02365 DYNA EXTERN> -174.81396 -1181.22646 0.00000 -147.73958 0.00000 DYNA PRESS> 0.00000 -39.50187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.33607 244.54524 -1242.88131 296.17512 AVER PROP> 20.99631 -996.07105 251.33938 2.26502 248.80714 AVER INTERN> 79.05044 112.31575 0.00000 41.80922 35.15054 AVER EXTERN> -176.65760 -1184.87862 0.00000 -149.67103 0.00000 AVER PRESS> 0.00000 -165.87143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1594.00000 0.42150 8.27880 8.56966 10.02667 FLUC PROP> 0.65718 0.07525 8.01325 0.45315 314.59739 FLUC INTERN> 6.36281 6.93560 0.00000 4.39921 4.20327 FLUC EXTERN> 7.28855 6.56238 0.00000 2.94758 0.00000 FLUC PRESS> 0.00000 209.73160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.08610733E-04 -1.08610733E-04 E AT STEP 0 : -996.01669 -996.01669 CORR. COEFFICIENT : -0.41664801 -0.41664801 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71005 244.09503 -1242.80508 295.62986 DYNA PROP> 20.46572 -997.38842 250.42111 1.32163 59.25281 DYNA INTERN> 80.33301 103.55950 0.00000 47.05876 30.02365 DYNA EXTERN> -174.81396 -1181.22646 0.00000 -147.73958 0.00000 DYNA PRESS> 0.00000 -39.50187 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 -998.31350 248.78798 -1247.10148 301.31361 DYNA PROP> 21.01993 -996.07086 255.63953 2.24264 360.88021 DYNA INTERN> 81.71827 114.29622 0.00000 42.69985 38.73016 DYNA EXTERN> -182.37236 -1195.54200 0.00000 -146.63163 0.00000 DYNA PRESS> 0.00000 -240.58681 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 -998.01897 246.57155 -1244.59052 298.62924 DYNA PROP> 21.56473 -996.02727 253.55486 1.99170 151.52614 DYNA INTERN> 78.81048 108.75527 0.00000 42.32258 40.33948 DYNA EXTERN> -183.67541 -1184.80415 0.00000 -146.33876 0.00000 DYNA PRESS> 0.00000 -101.01743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01897 246.57155 -1244.59052 298.62924 DYNA PROP> 21.56473 -995.61104 253.55486 2.40792 151.52614 DYNA INTERN> 78.81048 108.75527 0.00000 42.32258 40.33948 DYNA EXTERN> -183.67541 -1184.80415 0.00000 -146.33876 0.00000 DYNA PRESS> 0.00000 -101.01743 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 -997.96997 248.77554 -1246.74551 301.29855 DYNA PROP> 21.67751 -996.16390 255.86604 1.80607 214.87109 DYNA INTERN> 85.32017 104.06908 0.00000 42.28205 31.66505 DYNA EXTERN> -174.33973 -1184.43688 0.00000 -151.30524 0.00000 DYNA PRESS> 0.00000 -143.24739 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 -998.47938 238.61734 -1237.09672 288.99569 DYNA PROP> 20.80819 -996.02290 245.06331 2.45647 181.57095 DYNA INTERN> 75.14014 95.56406 0.00000 51.54784 39.01199 DYNA EXTERN> -168.21623 -1177.68283 0.00000 -152.46169 0.00000 DYNA PRESS> 0.00000 -121.04730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47938 238.61734 -1237.09672 288.99569 DYNA PROP> 20.80819 -992.98899 245.06331 5.49038 181.57095 DYNA INTERN> 75.14014 95.56406 0.00000 51.54784 39.01199 DYNA EXTERN> -168.21623 -1177.68283 0.00000 -152.46169 0.00000 DYNA PRESS> 0.00000 -121.04730 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 -998.67842 256.34697 -1255.02539 310.46850 DYNA PROP> 19.72448 -995.93807 262.52470 2.74035 -155.34710 DYNA INTERN> 65.87548 118.66151 0.00000 34.48221 33.26341 DYNA EXTERN> -171.99624 -1184.82668 0.00000 -150.48510 0.00000 DYNA PRESS> 0.00000 103.56473 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 -998.01479 247.69340 -1245.70818 299.98793 DYNA PROP> 21.58766 -996.09598 254.70298 1.91881 364.09737 DYNA INTERN> 82.84968 107.33545 0.00000 35.87022 38.02014 DYNA EXTERN> -169.97165 -1191.52195 0.00000 -148.29008 0.00000 DYNA PRESS> 0.00000 -242.73158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01479 247.69340 -1245.70818 299.98793 DYNA PROP> 21.58766 -995.86403 254.70298 2.15075 364.09737 DYNA INTERN> 82.84968 107.33545 0.00000 35.87022 38.02014 DYNA EXTERN> -169.97165 -1191.52195 0.00000 -148.29008 0.00000 DYNA PRESS> 0.00000 -242.73158 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 -998.10743 245.29561 -1243.40303 297.08391 DYNA PROP> 20.83199 -995.99511 252.27263 2.11231 178.35216 DYNA INTERN> 77.80245 116.24878 0.00000 48.64706 34.29500 DYNA EXTERN> -186.81303 -1184.77438 0.00000 -148.80891 0.00000 DYNA PRESS> 0.00000 -118.90144 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 -998.24616 231.24110 -1229.48726 280.06214 DYNA PROP> 21.22957 -996.10879 238.18237 2.13737 865.42588 DYNA INTERN> 86.25677 112.15068 0.00000 46.92804 36.60399 DYNA EXTERN> -179.17688 -1182.27490 0.00000 -149.97497 0.00000 DYNA PRESS> 0.00000 -576.95058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24616 231.24110 -1229.48726 280.06214 DYNA PROP> 21.22957 -994.41769 238.18237 3.82847 865.42588 DYNA INTERN> 86.25677 112.15068 0.00000 46.92804 36.60399 DYNA EXTERN> -179.17688 -1182.27490 0.00000 -149.97497 0.00000 DYNA PRESS> 0.00000 -576.95058 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 -998.10798 244.60786 -1242.71584 296.25096 DYNA PROP> 21.56455 -996.07789 251.53255 2.03009 349.86376 DYNA INTERN> 79.63072 106.50124 0.00000 41.15091 39.47093 DYNA EXTERN> -188.19356 -1173.86120 0.00000 -147.41486 0.00000 DYNA PRESS> 0.00000 -233.24250 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 -998.38534 250.51232 -1248.89766 303.40200 DYNA PROP> 21.46607 -996.11043 257.24720 2.27491 399.02304 DYNA INTERN> 88.42850 98.60846 0.00000 36.83935 32.31183 DYNA EXTERN> -176.51759 -1178.34241 0.00000 -150.22580 0.00000 DYNA PRESS> 0.00000 -266.01536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.30792 245.47884 -1243.78676 297.30583 AVER PROP> 20.91657 -996.06295 252.21288 2.24496 260.50254 AVER INTERN> 79.67800 109.63165 0.00000 41.80185 35.53447 AVER EXTERN> -176.31192 -1185.18040 0.00000 -148.94041 0.00000 AVER PRESS> 0.00000 -173.66836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1596.00000 0.34797 8.52915 8.74873 10.32988 FLUC PROP> 0.61300 0.06090 8.33737 0.37438 285.85438 FLUC INTERN> 5.72271 6.85909 0.00000 4.98690 4.07605 FLUC EXTERN> 7.22278 6.60290 0.00000 1.90949 0.00000 FLUC PRESS> 0.00000 190.56959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.40588704E-05 1.40588704E-05 E AT STEP 0 : -996.06999 -996.06999 CORR. COEFFICIENT : 6.66436652E-02 6.66436652E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38534 250.51232 -1248.89766 303.40200 DYNA PROP> 21.46607 -995.34958 257.24720 3.03576 399.02304 DYNA INTERN> 88.42850 98.60846 0.00000 36.83935 32.31183 DYNA EXTERN> -176.51759 -1178.34241 0.00000 -150.22580 0.00000 DYNA PRESS> 0.00000 -266.01536 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 -997.56422 240.66565 -1238.22987 291.47645 DYNA PROP> 22.26871 -996.07690 248.19717 1.48732 -81.05086 DYNA INTERN> 86.29978 99.42545 0.00000 42.59502 42.97813 DYNA EXTERN> -180.32560 -1184.38974 0.00000 -144.81290 0.00000 DYNA PRESS> 0.00000 54.03391 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 -998.66453 246.92769 -1245.59222 299.06057 DYNA PROP> 19.94005 -995.96591 253.45433 2.69862 226.89926 DYNA INTERN> 69.47324 117.09106 0.00000 41.48295 36.47795 DYNA EXTERN> -183.33602 -1178.25850 0.00000 -148.52290 0.00000 DYNA PRESS> 0.00000 -151.26617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66453 246.92769 -1245.59222 299.06057 DYNA PROP> 19.94005 -996.88830 253.45433 1.77623 226.89926 DYNA INTERN> 69.47324 117.09106 0.00000 41.48295 36.47795 DYNA EXTERN> -183.33602 -1178.25850 0.00000 -148.52290 0.00000 DYNA PRESS> 0.00000 -151.26617 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 -997.90830 241.63817 -1239.54647 292.65429 DYNA PROP> 21.23952 -995.93347 248.65485 1.97483 119.80419 DYNA INTERN> 87.77190 114.28591 0.00000 37.39124 34.77696 DYNA EXTERN> -178.06741 -1191.75019 0.00000 -143.95489 0.00000 DYNA PRESS> 0.00000 -79.86946 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 -998.41613 239.22580 -1237.64193 289.73261 DYNA PROP> 20.67032 -996.06000 246.02183 2.35613 86.49937 DYNA INTERN> 78.54982 106.56867 0.00000 39.52297 37.94677 DYNA EXTERN> -175.75568 -1176.24690 0.00000 -148.22758 0.00000 DYNA PRESS> 0.00000 -57.66625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.41613 239.22580 -1237.64193 289.73261 DYNA PROP> 20.67032 -996.74562 246.02183 1.67051 86.49937 DYNA INTERN> 78.54982 106.56867 0.00000 39.52297 37.94677 DYNA EXTERN> -175.75568 -1176.24690 0.00000 -148.22758 0.00000 DYNA PRESS> 0.00000 -57.66625 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 -998.14747 246.13705 -1244.28452 298.10301 DYNA PROP> 22.05846 -996.20627 253.85684 1.94120 327.89407 DYNA INTERN> 75.56922 100.49661 0.00000 51.41796 33.64591 DYNA EXTERN> -166.78190 -1187.29563 0.00000 -151.33668 0.00000 DYNA PRESS> 0.00000 -218.59605 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 -998.84874 257.33107 -1256.17981 311.66038 DYNA PROP> 20.88869 -996.03000 264.21162 2.81874 655.27991 DYNA INTERN> 74.45413 105.19696 0.00000 40.16576 33.30113 DYNA EXTERN> -179.49628 -1177.79304 0.00000 -152.00848 0.00000 DYNA PRESS> 0.00000 -436.85328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84874 257.33107 -1256.17981 311.66038 DYNA PROP> 20.88869 -996.13690 264.21162 2.71184 655.27991 DYNA INTERN> 74.45413 105.19696 0.00000 40.16576 33.30113 DYNA EXTERN> -179.49628 -1177.79304 0.00000 -152.00848 0.00000 DYNA PRESS> 0.00000 -436.85328 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 -997.83210 244.40179 -1242.23389 296.00138 DYNA PROP> 22.29622 -996.13497 252.17110 1.69713 627.67860 DYNA INTERN> 92.61437 112.20750 0.00000 39.33407 27.20515 DYNA EXTERN> -181.56119 -1177.18445 0.00000 -154.84934 0.00000 DYNA PRESS> 0.00000 -418.45240 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 -997.58640 236.95824 -1234.54464 286.98630 DYNA PROP> 23.15237 -996.13781 245.01814 1.44860 -253.52718 DYNA INTERN> 84.18332 92.99694 0.00000 49.94153 30.00528 DYNA EXTERN> -168.69131 -1167.44148 0.00000 -155.53892 0.00000 DYNA PRESS> 0.00000 169.01812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.58640 236.95824 -1234.54464 286.98630 DYNA PROP> 23.15237 -995.14553 245.01814 2.44087 -253.52718 DYNA INTERN> 84.18332 92.99694 0.00000 49.94153 30.00528 DYNA EXTERN> -168.69131 -1167.44148 0.00000 -155.53892 0.00000 DYNA PRESS> 0.00000 169.01812 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 -998.13187 239.21301 -1237.34487 289.71712 DYNA PROP> 21.67216 -995.99812 246.66435 2.13374 600.48712 DYNA INTERN> 80.80497 106.63725 0.00000 51.03579 41.74006 DYNA EXTERN> -181.40494 -1184.25837 0.00000 -151.89963 0.00000 DYNA PRESS> 0.00000 -400.32475 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 -998.65314 245.74062 -1244.39376 297.62288 DYNA PROP> 21.14461 -995.73898 252.55521 2.91417 -54.89117 DYNA INTERN> 82.40459 96.67473 0.00000 47.53852 35.02471 DYNA EXTERN> -179.95655 -1180.87532 0.00000 -145.20444 0.00000 DYNA PRESS> 0.00000 36.59411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.36615 244.72273 -1243.08889 296.39008 AVER PROP> 21.24814 -996.01535 251.77377 2.35080 250.32578 AVER INTERN> 79.02376 108.70752 0.00000 42.53865 36.39282 AVER EXTERN> -176.46519 -1183.43372 0.00000 -149.85271 0.00000 AVER PRESS> 0.00000 -166.88385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1598.00000 0.43157 8.41388 8.67009 10.19027 FLUC PROP> 0.75999 0.09686 8.12724 0.45850 251.48927 FLUC INTERN> 6.14219 7.42077 0.00000 4.26195 3.98431 FLUC EXTERN> 7.09561 7.41790 0.00000 4.01786 0.00000 FLUC PRESS> 0.00000 167.65951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.01869365E-05 1.01869365E-05 E AT STEP 0 : -996.02045 -996.02045 CORR. COEFFICIENT : 3.03601915E-02 3.03601915E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65314 245.74062 -1244.39376 297.62288 DYNA PROP> 21.14461 -994.40250 252.55521 4.25064 -54.89117 DYNA INTERN> 82.40459 96.67473 0.00000 47.53852 35.02471 DYNA EXTERN> -179.95655 -1180.87532 0.00000 -145.20444 0.00000 DYNA PRESS> 0.00000 36.59411 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 -998.10086 233.99143 -1232.09229 283.39313 DYNA PROP> 22.43238 -995.95774 241.43433 2.14312 185.07077 DYNA INTERN> 90.87865 109.77625 0.00000 42.14973 35.88505 DYNA EXTERN> -177.95205 -1182.07802 0.00000 -150.75189 0.00000 DYNA PRESS> 0.00000 -123.38051 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 -998.99883 260.90245 -1259.90128 315.98576 DYNA PROP> 20.51726 -995.97625 267.61370 3.02258 426.68840 DYNA INTERN> 68.43704 94.91237 0.00000 45.22154 37.73557 DYNA EXTERN> -168.38327 -1190.51792 0.00000 -147.30661 0.00000 DYNA PRESS> 0.00000 -284.45893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99883 260.90245 -1259.90128 315.98576 DYNA PROP> 20.51726 -995.98409 267.61370 3.01474 426.68840 DYNA INTERN> 68.43704 94.91237 0.00000 45.22154 37.73557 DYNA EXTERN> -168.38327 -1190.51792 0.00000 -147.30661 0.00000 DYNA PRESS> 0.00000 -284.45893 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 -999.29935 254.81871 -1254.11806 308.61759 DYNA PROP> 20.67853 -995.98268 261.58552 3.31667 266.57882 DYNA INTERN> 81.86853 111.19329 0.00000 46.08916 26.52920 DYNA EXTERN> -183.42695 -1186.17640 0.00000 -150.19488 0.00000 DYNA PRESS> 0.00000 -177.71921 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 -998.68950 243.25823 -1241.94773 294.61639 DYNA PROP> 22.02531 -996.12692 250.71023 2.56257 311.10371 DYNA INTERN> 86.64797 113.69352 0.00000 43.78086 35.46924 DYNA EXTERN> -179.32883 -1186.88296 0.00000 -155.32752 0.00000 DYNA PRESS> 0.00000 -207.40247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68950 243.25823 -1241.94773 294.61639 DYNA PROP> 22.02531 -995.08646 250.71023 3.60304 311.10371 DYNA INTERN> 86.64797 113.69352 0.00000 43.78086 35.46924 DYNA EXTERN> -179.32883 -1186.88296 0.00000 -155.32752 0.00000 DYNA PRESS> 0.00000 -207.40247 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 -998.43051 241.99431 -1240.42483 293.08563 DYNA PROP> 22.26550 -996.04879 249.69500 2.38172 467.48732 DYNA INTERN> 88.71914 113.10155 0.00000 41.27588 25.08090 DYNA EXTERN> -179.77463 -1172.97882 0.00000 -155.84884 0.00000 DYNA PRESS> 0.00000 -311.65822 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 -998.99379 250.63300 -1249.62679 303.54817 DYNA PROP> 21.05140 -996.07496 257.62510 2.91882 313.21576 DYNA INTERN> 82.77389 106.66497 0.00000 36.40047 41.72365 DYNA EXTERN> -184.59146 -1178.44890 0.00000 -154.14942 0.00000 DYNA PRESS> 0.00000 -208.81051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99379 250.63300 -1249.62679 303.54817 DYNA PROP> 21.05140 -994.42104 257.62510 4.57275 313.21576 DYNA INTERN> 82.77389 106.66497 0.00000 36.40047 41.72365 DYNA EXTERN> -184.59146 -1178.44890 0.00000 -154.14942 0.00000 DYNA PRESS> 0.00000 -208.81051 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 -999.03444 253.30664 -1252.34109 306.78629 DYNA PROP> 20.36540 -996.03485 260.15091 2.99959 159.17467 DYNA INTERN> 76.53905 113.98216 0.00000 38.48585 35.03732 DYNA EXTERN> -176.09476 -1186.76239 0.00000 -153.52831 0.00000 DYNA PRESS> 0.00000 -106.11645 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 -999.16506 250.33516 -1249.50022 303.18745 DYNA PROP> 20.60500 -995.94180 257.14295 3.22326 883.86301 DYNA INTERN> 76.95005 98.47746 0.00000 42.03703 36.94038 DYNA EXTERN> -184.87671 -1164.34949 0.00000 -154.67893 0.00000 DYNA PRESS> 0.00000 -589.24200 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> 799800 1599.60000 -999.16506 250.33516 -1249.50022 303.18745 DYNA PROP> 20.60500 -996.34845 257.14295 2.81661 883.86301 DYNA INTERN> 76.95005 98.47746 0.00000 42.03703 36.94038 DYNA EXTERN> -184.87671 -1164.34949 0.00000 -154.67893 0.00000 DYNA PRESS> 0.00000 -589.24200 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 -998.36076 241.61308 -1239.97385 292.62391 DYNA PROP> 21.89421 -996.03616 249.11266 2.32460 -398.55449 DYNA INTERN> 80.93158 119.26306 0.00000 37.44790 39.15348 DYNA EXTERN> -184.72989 -1180.97192 0.00000 -151.06807 0.00000 DYNA PRESS> 0.00000 265.70299 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 -999.18459 266.70890 -1265.89349 323.01810 DYNA PROP> 20.43755 -995.84674 273.38556 3.33785 269.27375 DYNA INTERN> 73.59047 116.25020 0.00000 40.37770 26.96121 DYNA EXTERN> -185.01307 -1189.58327 0.00000 -148.47674 0.00000 DYNA PRESS> 0.00000 -179.51583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.51270 244.53714 -1243.04984 296.16531 AVER PROP> 21.86886 -996.03857 251.95902 2.47413 246.42942 AVER INTERN> 82.65609 109.35986 0.00000 40.91732 34.79294 AVER EXTERN> -176.69053 -1182.10356 0.00000 -151.98196 0.00000 AVER PRESS> 0.00000 -164.28628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1600.00000 0.41289 8.62966 8.89868 10.45161 FLUC PROP> 0.68749 0.09260 8.35797 0.43527 263.16405 FLUC INTERN> 6.49547 7.13553 0.00000 4.69257 4.12733 FLUC EXTERN> 6.50169 7.12764 0.00000 3.13394 0.00000 FLUC PRESS> 0.00000 175.44270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.13341069E-05 -7.13341069E-05 E AT STEP 0 : -996.00287 -996.00287 CORR. COEFFICIENT : -0.22237604 -0.22237604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.18459 266.70890 -1265.89349 323.01810 DYNA PROP> 20.43755 -995.13435 273.38556 4.05024 269.27375 DYNA INTERN> 73.59047 116.25020 0.00000 40.37770 26.96121 DYNA EXTERN> -185.01307 -1189.58327 0.00000 -148.47674 0.00000 DYNA PRESS> 0.00000 -179.51583 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 -998.76802 243.35111 -1242.11913 294.72888 DYNA PROP> 20.51108 -995.70683 250.34922 3.06119 487.51338 DYNA INTERN> 80.50131 108.54980 0.00000 40.65956 41.41578 DYNA EXTERN> -179.20831 -1190.10909 0.00000 -143.92818 0.00000 DYNA PRESS> 0.00000 -325.00892 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 -998.66832 260.96763 -1259.63595 316.06470 DYNA PROP> 20.68093 -995.80704 268.05542 2.86128 7.75615 DYNA INTERN> 80.79964 115.06736 0.00000 35.61143 20.93174 DYNA EXTERN> -173.72002 -1193.21208 0.00000 -145.11402 0.00000 DYNA PRESS> 0.00000 -5.17077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66832 260.96763 -1259.63595 316.06470 DYNA PROP> 20.68093 -997.90358 268.05542 0.76474 7.75615 DYNA INTERN> 80.79964 115.06736 0.00000 35.61143 20.93174 DYNA EXTERN> -173.72002 -1193.21208 0.00000 -145.11402 0.00000 DYNA PRESS> 0.00000 -5.17077 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 -998.21608 240.75186 -1238.96795 291.58086 DYNA PROP> 22.12485 -996.01149 248.40971 2.20460 39.50694 DYNA INTERN> 88.54947 109.90742 0.00000 44.94198 30.79215 DYNA EXTERN> -179.90798 -1186.25913 0.00000 -146.99185 0.00000 DYNA PRESS> 0.00000 -26.33796 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 -998.94994 250.11701 -1249.06694 302.92323 DYNA PROP> 21.03446 -995.90798 257.08149 3.04196 686.25312 DYNA INTERN> 83.67748 98.99217 0.00000 47.31829 30.66822 DYNA EXTERN> -182.91295 -1176.04849 0.00000 -150.76167 0.00000 DYNA PRESS> 0.00000 -457.50208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.94994 250.11701 -1249.06694 302.92323 DYNA PROP> 21.03446 -992.63430 257.08149 6.31564 686.25312 DYNA INTERN> 83.67748 98.99217 0.00000 47.31829 30.66822 DYNA EXTERN> -182.91295 -1176.04849 0.00000 -150.76167 0.00000 DYNA PRESS> 0.00000 -457.50208 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 -998.97624 253.15450 -1252.13074 306.60202 DYNA PROP> 20.80197 -995.95534 259.91551 3.02090 495.28901 DYNA INTERN> 75.67250 105.86060 0.00000 45.68837 29.30299 DYNA EXTERN> -171.52078 -1187.52642 0.00000 -149.60800 0.00000 DYNA PRESS> 0.00000 -330.19268 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 -998.78720 251.46777 -1250.25498 304.55918 DYNA PROP> 21.33597 -996.07546 258.61442 2.71175 88.71048 DYNA INTERN> 75.31236 107.64118 0.00000 46.71836 29.39406 DYNA EXTERN> -169.74797 -1194.68686 0.00000 -144.88611 0.00000 DYNA PRESS> 0.00000 -59.14032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78720 251.46777 -1250.25498 304.55918 DYNA PROP> 21.33597 -996.25278 258.61442 2.53442 88.71048 DYNA INTERN> 75.31236 107.64118 0.00000 46.71836 29.39406 DYNA EXTERN> -169.74797 -1194.68686 0.00000 -144.88611 0.00000 DYNA PRESS> 0.00000 -59.14032 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 -998.08877 241.22817 -1239.31694 292.15773 DYNA PROP> 22.68393 -996.09574 248.86510 1.99303 182.16619 DYNA INTERN> 84.36511 113.09637 0.00000 36.95611 35.65021 DYNA EXTERN> -179.37300 -1185.38499 0.00000 -144.62675 0.00000 DYNA PRESS> 0.00000 -121.44413 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 -998.81119 248.93207 -1247.74326 301.48813 DYNA PROP> 21.62948 -995.89566 255.86130 2.91552 504.07230 DYNA INTERN> 84.69285 105.96517 0.00000 33.74203 36.14789 DYNA EXTERN> -182.57217 -1176.57827 0.00000 -149.14075 0.00000 DYNA PRESS> 0.00000 -336.04820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81119 248.93207 -1247.74326 301.48813 DYNA PROP> 21.62948 -996.07281 255.86130 2.73838 504.07230 DYNA INTERN> 84.69285 105.96517 0.00000 33.74203 36.14789 DYNA EXTERN> -182.57217 -1176.57827 0.00000 -149.14075 0.00000 DYNA PRESS> 0.00000 -336.04820 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 -998.26711 243.71055 -1241.97766 295.16420 DYNA PROP> 21.65603 -996.08826 251.15095 2.17885 636.60726 DYNA INTERN> 85.60957 109.15810 0.00000 39.13932 33.00995 DYNA EXTERN> -177.84541 -1181.11793 0.00000 -149.93126 0.00000 DYNA PRESS> 0.00000 -424.40484 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 -997.50920 221.11228 -1218.62147 267.79485 DYNA PROP> 21.91502 -996.02519 229.05411 1.48401 570.74767 DYNA INTERN> 89.22543 124.31282 0.00000 40.69748 36.77540 DYNA EXTERN> -189.83411 -1170.56705 0.00000 -149.23145 0.00000 DYNA PRESS> 0.00000 -380.49844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.40691 243.96400 -1242.37092 295.47117 AVER PROP> 21.77625 -995.95545 251.32391 2.45146 252.46717 AVER INTERN> 82.80920 108.54339 0.00000 41.95945 34.28690 AVER EXTERN> -177.54149 -1185.19566 0.00000 -147.23271 0.00000 AVER PRESS> 0.00000 -168.31145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1602.00000 0.41960 8.70480 8.99710 10.54261 FLUC PROP> 0.68454 0.10441 8.45250 0.44781 248.21650 FLUC INTERN> 6.30212 6.21303 0.00000 4.32280 3.92276 FLUC EXTERN> 6.53194 6.94275 0.00000 2.42096 0.00000 FLUC PRESS> 0.00000 165.47766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95396171E-04 -1.95396171E-04 E AT STEP 0 : -995.85766 -995.85766 CORR. COEFFICIENT : -0.54024735 -0.54024735 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50920 221.11228 -1218.62147 267.79485 DYNA PROP> 21.91502 -995.61738 229.05411 1.89181 570.74767 DYNA INTERN> 89.22543 124.31282 0.00000 40.69748 36.77540 DYNA EXTERN> -189.83411 -1170.56705 0.00000 -149.23145 0.00000 DYNA PRESS> 0.00000 -380.49844 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 -997.51163 238.82049 -1236.33213 289.24173 DYNA PROP> 21.52043 -995.84797 246.48171 1.66366 596.36616 DYNA INTERN> 82.13705 117.53245 0.00000 37.98180 36.81767 DYNA EXTERN> -182.45557 -1182.06938 0.00000 -146.27615 0.00000 DYNA PRESS> 0.00000 -397.57744 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 -997.84882 239.45551 -1237.30433 290.01081 DYNA PROP> 21.76097 -995.86511 246.86025 1.98371 499.75553 DYNA INTERN> 87.25785 116.88089 0.00000 36.70430 33.17803 DYNA EXTERN> -181.34970 -1183.49035 0.00000 -146.48535 0.00000 DYNA PRESS> 0.00000 -333.17035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84882 239.45551 -1237.30433 290.01081 DYNA PROP> 21.76097 -996.07062 246.86025 1.77820 499.75553 DYNA INTERN> 87.25785 116.88089 0.00000 36.70430 33.17803 DYNA EXTERN> -181.34970 -1183.49035 0.00000 -146.48535 0.00000 DYNA PRESS> 0.00000 -333.17035 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 -998.17968 240.23339 -1238.41306 290.95292 DYNA PROP> 21.35763 -995.91790 247.40136 2.26177 209.59288 DYNA INTERN> 80.28837 113.76538 0.00000 42.62038 32.30871 DYNA EXTERN> -180.53826 -1178.60331 0.00000 -148.25432 0.00000 DYNA PRESS> 0.00000 -139.72859 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 -998.61182 248.88649 -1247.49831 301.43292 DYNA PROP> 20.49878 -995.95259 255.46479 2.65922 246.49334 DYNA INTERN> 72.00436 116.34875 0.00000 37.95874 34.11388 DYNA EXTERN> -188.92652 -1167.29960 0.00000 -151.69791 0.00000 DYNA PRESS> 0.00000 -164.32889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801400 1602.80000 -998.61182 248.88649 -1247.49831 301.43292 DYNA PROP> 20.49878 -996.11816 255.46479 2.49366 246.49334 DYNA INTERN> 72.00436 116.34875 0.00000 37.95874 34.11388 DYNA EXTERN> -188.92652 -1167.29960 0.00000 -151.69791 0.00000 DYNA PRESS> 0.00000 -164.32889 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 -997.76924 238.84267 -1236.61191 289.26859 DYNA PROP> 21.49584 -995.93135 246.35940 1.83789 -46.78095 DYNA INTERN> 76.86684 117.63052 0.00000 41.56424 34.96381 DYNA EXTERN> -168.12676 -1192.64925 0.00000 -146.86131 0.00000 DYNA PRESS> 0.00000 31.18730 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 -998.52857 263.22099 -1261.74955 318.79380 DYNA PROP> 20.85234 -995.87629 270.03177 2.65228 86.11472 DYNA INTERN> 72.19086 111.91999 0.00000 47.11632 25.92390 DYNA EXTERN> -183.57163 -1187.11166 0.00000 -148.21734 0.00000 DYNA PRESS> 0.00000 -57.40981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52857 263.22099 -1261.74955 318.79380 DYNA PROP> 20.85234 -995.76064 270.03177 2.76793 86.11472 DYNA INTERN> 72.19086 111.91999 0.00000 47.11632 25.92390 DYNA EXTERN> -183.57163 -1187.11166 0.00000 -148.21734 0.00000 DYNA PRESS> 0.00000 -57.40981 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 -998.35382 245.19991 -1243.55373 296.96801 DYNA PROP> 20.58356 -995.89675 252.03871 2.45707 110.24602 DYNA INTERN> 78.01145 112.61485 0.00000 41.83485 32.55943 DYNA EXTERN> -180.62884 -1179.12451 0.00000 -148.82096 0.00000 DYNA PRESS> 0.00000 -73.49735 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 -998.20509 252.49161 -1250.69670 305.79917 DYNA PROP> 21.44948 -995.94644 259.77007 2.25865 85.56524 DYNA INTERN> 79.35454 100.53457 0.00000 44.06807 36.64102 DYNA EXTERN> -175.30348 -1185.95298 0.00000 -150.03844 0.00000 DYNA PRESS> 0.00000 -57.04349 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> 801800 1603.60000 -998.20509 252.49161 -1250.69670 305.79917 DYNA PROP> 21.44948 -999.37495 259.77007 -1.16986 85.56524 DYNA INTERN> 79.35454 100.53457 0.00000 44.06807 36.64102 DYNA EXTERN> -175.30348 -1185.95298 0.00000 -150.03844 0.00000 DYNA PRESS> 0.00000 -57.04349 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 -998.36906 250.43796 -1248.80703 303.31195 DYNA PROP> 21.72761 -996.06493 257.86307 2.30413 43.91993 DYNA INTERN> 81.92636 103.25375 0.00000 39.39186 32.61293 DYNA EXTERN> -168.49089 -1183.07621 0.00000 -154.42483 0.00000 DYNA PRESS> 0.00000 -29.27995 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 -998.23572 246.00676 -1244.24248 297.94521 DYNA PROP> 21.61221 -996.03269 253.52927 2.20303 292.39221 DYNA INTERN> 87.65913 112.49973 0.00000 31.27218 37.76935 DYNA EXTERN> -181.60074 -1178.34827 0.00000 -153.49385 0.00000 DYNA PRESS> 0.00000 -194.92814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.28303 246.25102 -1244.53405 298.24104 AVER PROP> 21.29695 -995.91380 253.35671 2.36923 254.89640 AVER INTERN> 80.12405 110.74324 0.00000 39.87679 36.45822 AVER EXTERN> -177.93650 -1184.33995 0.00000 -149.45990 0.00000 AVER PRESS> 0.00000 -169.93093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1604.00000 0.40772 8.26270 8.53636 10.00717 FLUC PROP> 0.63673 0.07430 7.99729 0.43492 249.12620 FLUC INTERN> 6.12531 6.64593 0.00000 4.00226 4.17862 FLUC EXTERN> 6.28190 6.33054 0.00000 2.51922 0.00000 FLUC PRESS> 0.00000 166.08414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20817875E-04 -1.20817875E-04 E AT STEP 0 : -995.85333 -995.85333 CORR. COEFFICIENT : -0.46943768 -0.46943768 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23572 246.00676 -1244.24248 297.94521 DYNA PROP> 21.61221 -995.62610 253.52927 2.60962 292.39221 DYNA INTERN> 87.65913 112.49973 0.00000 31.27218 37.76935 DYNA EXTERN> -181.60074 -1178.34827 0.00000 -153.49385 0.00000 DYNA PRESS> 0.00000 -194.92814 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 -998.19556 249.67347 -1247.86903 302.38606 DYNA PROP> 21.32869 -995.84074 257.04888 2.35481 -184.93613 DYNA INTERN> 74.97648 123.47074 0.00000 32.02622 29.98199 DYNA EXTERN> -176.62747 -1182.41156 0.00000 -149.28543 0.00000 DYNA PRESS> 0.00000 123.29075 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 -997.92032 246.22077 -1244.14109 298.20440 DYNA PROP> 21.58297 -995.86997 253.85230 2.05035 359.68873 DYNA INTERN> 78.28807 112.36364 0.00000 34.80593 47.18372 DYNA EXTERN> -178.04768 -1189.61938 0.00000 -149.11539 0.00000 DYNA PRESS> 0.00000 -239.79249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92032 246.22077 -1244.14109 298.20440 DYNA PROP> 21.58297 -996.27420 253.85230 1.64612 359.68873 DYNA INTERN> 78.28807 112.36364 0.00000 34.80593 47.18372 DYNA EXTERN> -178.04768 -1189.61938 0.00000 -149.11539 0.00000 DYNA PRESS> 0.00000 -239.79249 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 -998.31652 252.05646 -1250.37297 305.27215 DYNA PROP> 20.97376 -995.86178 259.13051 2.45473 -113.11545 DYNA INTERN> 66.39149 118.31344 0.00000 34.63304 38.67780 DYNA EXTERN> -175.12365 -1183.24741 0.00000 -150.01767 0.00000 DYNA PRESS> 0.00000 75.41030 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 -998.04892 235.95168 -1234.00060 285.76724 DYNA PROP> 21.34977 -995.84676 243.10366 2.20216 432.51593 DYNA INTERN> 89.59085 110.57333 0.00000 40.42248 35.22642 DYNA EXTERN> -175.52494 -1181.50472 0.00000 -152.78402 0.00000 DYNA PRESS> 0.00000 -288.34395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04892 235.95168 -1234.00060 285.76724 DYNA PROP> 21.34977 -994.73756 243.10366 3.31135 432.51593 DYNA INTERN> 89.59085 110.57333 0.00000 40.42248 35.22642 DYNA EXTERN> -175.52494 -1181.50472 0.00000 -152.78402 0.00000 DYNA PRESS> 0.00000 -288.34395 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 -998.00348 231.19879 -1229.20227 280.01089 DYNA PROP> 21.26879 -995.93056 238.64112 2.07292 157.43303 DYNA INTERN> 72.47052 118.50449 0.00000 42.90758 42.25802 DYNA EXTERN> -177.81141 -1173.69502 0.00000 -153.83646 0.00000 DYNA PRESS> 0.00000 -104.95536 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 -998.69062 257.80832 -1256.49894 312.23838 DYNA PROP> 20.54755 -995.88042 264.34183 2.81020 294.67037 DYNA INTERN> 75.69654 109.89528 0.00000 36.95118 29.20439 DYNA EXTERN> -187.59227 -1165.34966 0.00000 -155.30440 0.00000 DYNA PRESS> 0.00000 -196.44691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69062 257.80832 -1256.49894 312.23838 DYNA PROP> 20.54755 -995.93560 264.34183 2.75502 294.67037 DYNA INTERN> 75.69654 109.89528 0.00000 36.95118 29.20439 DYNA EXTERN> -187.59227 -1165.34966 0.00000 -155.30440 0.00000 DYNA PRESS> 0.00000 -196.44691 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 -998.04390 238.77737 -1236.82127 289.18950 DYNA PROP> 21.21857 -995.93667 245.80092 2.10723 412.64689 DYNA INTERN> 79.50460 116.37950 0.00000 49.19321 31.32301 DYNA EXTERN> -179.56577 -1176.46935 0.00000 -157.18648 0.00000 DYNA PRESS> 0.00000 -275.09792 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 -998.41293 242.31293 -1240.72586 293.47151 DYNA PROP> 20.13686 -995.99109 248.99097 2.42184 687.76101 DYNA INTERN> 74.59120 120.81879 0.00000 35.15371 43.37529 DYNA EXTERN> -188.28579 -1169.53812 0.00000 -156.84094 0.00000 DYNA PRESS> 0.00000 -458.50734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802800 1605.60000 -998.41293 242.31293 -1240.72586 293.47151 DYNA PROP> 20.13686 -995.46069 248.99097 2.95224 687.76101 DYNA INTERN> 74.59120 120.81879 0.00000 35.15371 43.37529 DYNA EXTERN> -188.28579 -1169.53812 0.00000 -156.84094 0.00000 DYNA PRESS> 0.00000 -458.50734 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 -997.94923 234.63586 -1232.58508 284.17361 DYNA PROP> 20.74274 -995.89000 241.54552 2.05922 684.72538 DYNA INTERN> 75.27580 117.42466 0.00000 40.00499 36.32170 DYNA EXTERN> -163.20232 -1185.97325 0.00000 -152.43667 0.00000 DYNA PRESS> 0.00000 -456.48358 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 -997.80217 246.92626 -1244.72843 299.05884 DYNA PROP> 20.78298 -995.94168 253.92454 1.86050 819.83788 DYNA INTERN> 80.51050 119.30705 0.00000 32.41524 32.20959 DYNA EXTERN> -169.03671 -1190.60536 0.00000 -149.52874 0.00000 DYNA PRESS> 0.00000 -546.55859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.23820 245.20485 -1243.44305 296.97399 AVER PROP> 20.98638 -995.89651 252.22999 2.34169 260.19600 AVER INTERN> 78.32654 113.09320 0.00000 37.71095 36.07494 AVER EXTERN> -175.32223 -1180.67709 0.00000 -152.64937 0.00000 AVER PRESS> 0.00000 -173.46400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1606.00000 0.35967 8.26679 8.50010 10.01212 FLUC PROP> 0.66404 0.06979 8.09505 0.39334 274.46907 FLUC INTERN> 5.96429 7.28020 0.00000 4.45295 4.68671 FLUC EXTERN> 7.74021 6.95397 0.00000 2.64180 0.00000 FLUC PRESS> 0.00000 182.97938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.15047039E-04 -1.15047039E-04 E AT STEP 0 : -995.83893 -995.83893 CORR. COEFFICIENT : -0.47585724 -0.47585724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80217 246.92626 -1244.72843 299.05884 DYNA PROP> 20.78298 -995.52598 253.92454 2.27619 819.83788 DYNA INTERN> 80.51050 119.30705 0.00000 32.41524 32.20959 DYNA EXTERN> -169.03671 -1190.60536 0.00000 -149.52874 0.00000 DYNA PRESS> 0.00000 -546.55859 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 -998.06672 251.08104 -1249.14776 304.09080 DYNA PROP> 19.57288 -995.70450 257.36207 2.36223 206.94315 DYNA INTERN> 71.43615 111.68342 0.00000 28.79378 41.36525 DYNA EXTERN> -175.18912 -1184.45942 0.00000 -142.77782 0.00000 DYNA PRESS> 0.00000 -137.96210 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 -997.60730 254.99146 -1252.59876 308.82681 DYNA PROP> 20.21110 -995.78627 261.76260 1.82103 352.10237 DYNA INTERN> 67.94185 106.68611 0.00000 39.31850 31.67774 DYNA EXTERN> -173.32790 -1180.50211 0.00000 -144.39295 0.00000 DYNA PRESS> 0.00000 -234.73491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60730 254.99146 -1252.59876 308.82681 DYNA PROP> 20.21110 -995.53677 261.76260 2.07053 352.10237 DYNA INTERN> 67.94185 106.68611 0.00000 39.31850 31.67774 DYNA EXTERN> -173.32790 -1180.50211 0.00000 -144.39295 0.00000 DYNA PRESS> 0.00000 -234.73491 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 -997.89969 243.92056 -1241.82026 295.41856 DYNA PROP> 20.10421 -995.80953 250.57872 2.09017 170.99705 DYNA INTERN> 72.34814 113.91800 0.00000 37.91931 35.09591 DYNA EXTERN> -175.78274 -1179.39436 0.00000 -145.92453 0.00000 DYNA PRESS> 0.00000 -113.99804 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 -997.91883 243.53664 -1241.45546 294.95358 DYNA PROP> 21.13077 -995.85401 250.36057 2.06481 -205.27897 DYNA INTERN> 71.70566 108.87405 0.00000 45.89713 37.99631 DYNA EXTERN> -173.62604 -1187.01087 0.00000 -145.29170 0.00000 DYNA PRESS> 0.00000 136.85265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.91883 243.53664 -1241.45546 294.95358 DYNA PROP> 21.13077 -995.78554 250.36057 2.13329 -205.27897 DYNA INTERN> 71.70566 108.87405 0.00000 45.89713 37.99631 DYNA EXTERN> -173.62604 -1187.01087 0.00000 -145.29170 0.00000 DYNA PRESS> 0.00000 136.85265 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 -998.69074 252.13414 -1250.82488 305.36623 DYNA PROP> 19.47838 -995.81978 258.09299 2.87095 818.63712 DYNA INTERN> 75.78077 110.92706 0.00000 33.72374 35.86760 DYNA EXTERN> -176.20527 -1178.31482 0.00000 -152.60395 0.00000 DYNA PRESS> 0.00000 -545.75808 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 -997.81492 245.60455 -1243.41947 297.45808 DYNA PROP> 21.05032 -995.96279 252.45267 1.85213 136.17886 DYNA INTERN> 88.76394 91.78792 0.00000 46.61228 28.18166 DYNA EXTERN> -178.15000 -1166.76148 0.00000 -153.85378 0.00000 DYNA PRESS> 0.00000 -90.78591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.81492 245.60455 -1243.41947 297.45808 DYNA PROP> 21.05032 -996.33482 252.45267 1.48010 136.17886 DYNA INTERN> 88.76394 91.78792 0.00000 46.61228 28.18166 DYNA EXTERN> -178.15000 -1166.76148 0.00000 -153.85378 0.00000 DYNA PRESS> 0.00000 -90.78591 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 -998.28506 243.96013 -1242.24520 295.46648 DYNA PROP> 19.65462 -995.80925 250.26392 2.47582 482.95320 DYNA INTERN> 75.41077 103.36663 0.00000 40.62997 35.76177 DYNA EXTERN> -169.23688 -1174.60939 0.00000 -153.56806 0.00000 DYNA PRESS> 0.00000 -321.96880 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 -998.11759 263.25352 -1261.37111 318.83320 DYNA PROP> 20.36572 -995.88955 269.77040 2.22805 360.51594 DYNA INTERN> 77.44786 96.44971 0.00000 34.09779 37.72792 DYNA EXTERN> -181.63101 -1175.39436 0.00000 -150.06902 0.00000 DYNA PRESS> 0.00000 -240.34396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.11759 263.25352 -1261.37111 318.83320 DYNA PROP> 20.36572 -995.62870 269.77040 2.48889 360.51594 DYNA INTERN> 77.44786 96.44971 0.00000 34.09779 37.72792 DYNA EXTERN> -181.63101 -1175.39436 0.00000 -150.06902 0.00000 DYNA PRESS> 0.00000 -240.34396 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 -998.16273 249.95803 -1248.12076 302.73069 DYNA PROP> 20.26621 -995.86547 256.33715 2.29726 175.54713 DYNA INTERN> 71.64737 113.12542 0.00000 45.46722 37.42276 DYNA EXTERN> -182.53361 -1183.31856 0.00000 -149.93135 0.00000 DYNA PRESS> 0.00000 -117.03142 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 -998.33718 254.13294 -1252.47012 307.78703 DYNA PROP> 19.90346 -995.88701 260.27216 2.45017 -12.16639 DYNA INTERN> 70.22269 107.00533 0.00000 36.74820 42.27172 DYNA EXTERN> -167.65714 -1190.44638 0.00000 -150.61454 0.00000 DYNA PRESS> 0.00000 8.11093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.02461 244.93555 -1242.96016 296.64784 AVER PROP> 20.35565 -995.83758 251.49484 2.18703 238.50511 AVER INTERN> 76.00454 111.22825 0.00000 40.37869 35.77713 AVER EXTERN> -176.03340 -1181.54027 0.00000 -148.77510 0.00000 AVER PRESS> 0.00000 -159.00341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1608.00000 0.40105 9.27854 9.49930 11.23748 FLUC PROP> 0.67588 0.06700 9.04223 0.43419 288.50121 FLUC INTERN> 6.15394 6.83602 0.00000 5.18445 4.51396 FLUC EXTERN> 7.26818 7.29869 0.00000 3.61704 0.00000 FLUC PRESS> 0.00000 192.33414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13412135E-04 -1.13412135E-04 E AT STEP 0 : -995.78082 -995.78082 CORR. COEFFICIENT : -0.48864390 -0.48864390 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33718 254.13294 -1252.47012 307.78703 DYNA PROP> 19.90346 -995.93713 260.27216 2.40005 -12.16639 DYNA INTERN> 70.22269 107.00533 0.00000 36.74820 42.27172 DYNA EXTERN> -167.65714 -1190.44638 0.00000 -150.61454 0.00000 DYNA PRESS> 0.00000 8.11093 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 -998.13404 254.10104 -1252.23508 307.74840 DYNA PROP> 19.43196 -995.97524 260.16116 2.15880 338.95183 DYNA INTERN> 79.27408 102.68533 0.00000 43.56688 27.99492 DYNA EXTERN> -171.05485 -1181.68106 0.00000 -153.02037 0.00000 DYNA PRESS> 0.00000 -225.96789 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 -998.43413 244.14570 -1242.57983 295.69123 DYNA PROP> 19.38757 -995.89979 250.15938 2.53434 142.50625 DYNA INTERN> 73.83650 108.57192 0.00000 38.75829 34.17466 DYNA EXTERN> -177.66397 -1166.58305 0.00000 -153.67417 0.00000 DYNA PRESS> 0.00000 -95.00417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43413 244.14570 -1242.57983 295.69123 DYNA PROP> 19.38757 -994.83088 250.15938 3.60325 142.50625 DYNA INTERN> 73.83650 108.57192 0.00000 38.75829 34.17466 DYNA EXTERN> -177.66397 -1166.58305 0.00000 -153.67417 0.00000 DYNA PRESS> 0.00000 -95.00417 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 -998.10288 248.04695 -1246.14983 300.41613 DYNA PROP> 19.99120 -995.97785 254.41017 2.12503 466.20057 DYNA INTERN> 80.27798 110.50172 0.00000 38.88937 32.15864 DYNA EXTERN> -172.76080 -1182.05122 0.00000 -153.16552 0.00000 DYNA PRESS> 0.00000 -310.80038 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 -998.72519 255.92607 -1254.65126 309.95874 DYNA PROP> 19.53127 -995.94567 261.80351 2.77952 423.11328 DYNA INTERN> 72.44102 104.24132 0.00000 42.24279 37.60285 DYNA EXTERN> -180.74697 -1181.04935 0.00000 -149.38292 0.00000 DYNA PRESS> 0.00000 -282.07552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72519 255.92607 -1254.65126 309.95874 DYNA PROP> 19.53127 -998.12011 261.80351 0.60508 423.11328 DYNA INTERN> 72.44102 104.24132 0.00000 42.24279 37.60285 DYNA EXTERN> -180.74697 -1181.04935 0.00000 -149.38292 0.00000 DYNA PRESS> 0.00000 -282.07552 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 -998.05824 257.44884 -1255.50708 311.80301 DYNA PROP> 20.33062 -996.00206 263.98150 2.05619 73.96523 DYNA INTERN> 72.63686 110.37037 0.00000 41.37697 39.19177 DYNA EXTERN> -173.82550 -1195.33778 0.00000 -149.91977 0.00000 DYNA PRESS> 0.00000 -49.31016 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 -998.35257 244.42594 -1242.77851 296.03064 DYNA PROP> 20.46731 -996.04382 250.80124 2.30875 19.70500 DYNA INTERN> 73.21066 111.84471 0.00000 39.44644 37.00365 DYNA EXTERN> -172.62319 -1178.52708 0.00000 -153.13370 0.00000 DYNA PRESS> 0.00000 -13.13666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804600 1609.20000 -998.35257 244.42594 -1242.77851 296.03064 DYNA PROP> 20.46731 -995.35917 250.80124 2.99340 19.70500 DYNA INTERN> 73.21066 111.84471 0.00000 39.44644 37.00365 DYNA EXTERN> -172.62319 -1178.52708 0.00000 -153.13370 0.00000 DYNA PRESS> 0.00000 -13.13666 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 -998.31781 254.17024 -1252.48805 307.83221 DYNA PROP> 19.86981 -995.96230 260.39811 2.35551 544.63486 DYNA INTERN> 78.06734 111.25377 0.00000 35.14769 42.28543 DYNA EXTERN> -175.07311 -1191.31536 0.00000 -152.85381 0.00000 DYNA PRESS> 0.00000 -363.08991 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 -998.32120 257.07627 -1255.39747 311.35178 DYNA PROP> 20.30573 -996.00618 263.31026 2.31502 651.16408 DYNA INTERN> 76.81047 105.29882 0.00000 45.92629 30.53844 DYNA EXTERN> -174.93362 -1189.09391 0.00000 -149.94396 0.00000 DYNA PRESS> 0.00000 -434.10939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.32120 257.07627 -1255.39747 311.35178 DYNA PROP> 20.30573 -996.73231 263.31026 1.58889 651.16408 DYNA INTERN> 76.81047 105.29882 0.00000 45.92629 30.53844 DYNA EXTERN> -174.93362 -1189.09391 0.00000 -149.94396 0.00000 DYNA PRESS> 0.00000 -434.10939 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 -998.23236 259.94125 -1258.17361 314.82163 DYNA PROP> 20.12515 -995.91777 266.26030 2.31459 -216.38121 DYNA INTERN> 73.73362 95.56976 0.00000 43.94797 32.35616 DYNA EXTERN> -166.02023 -1192.43188 0.00000 -145.32901 0.00000 DYNA PRESS> 0.00000 144.25414 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 -998.00400 240.93985 -1238.94385 291.80854 DYNA PROP> 20.42802 -995.87173 247.59418 2.13227 425.27150 DYNA INTERN> 78.09166 108.14346 0.00000 47.55578 38.11623 DYNA EXTERN> -177.86790 -1185.81430 0.00000 -147.16878 0.00000 DYNA PRESS> 0.00000 -283.51434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.11341 245.07736 -1243.19077 296.81959 AVER PROP> 20.22361 -995.97310 251.49902 2.14031 256.34672 AVER INTERN> 76.08935 112.67135 0.00000 42.26939 35.16748 AVER EXTERN> -174.26206 -1184.06648 0.00000 -151.05980 0.00000 AVER PRESS> 0.00000 -170.89781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1610.00000 0.34557 8.50825 8.71889 10.30456 FLUC PROP> 0.61470 0.05738 8.31995 0.37343 265.62523 FLUC INTERN> 5.76790 6.63384 0.00000 4.25999 4.43007 FLUC EXTERN> 7.27047 8.50990 0.00000 2.43252 0.00000 FLUC PRESS> 0.00000 177.08348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.07054123E-05 -2.07054123E-05 E AT STEP 0 : -995.96274 -995.96274 CORR. COEFFICIENT : -0.10417167 -0.10417167 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.00400 240.93985 -1238.94385 291.80854 DYNA PROP> 20.42802 -995.31197 247.59418 2.69203 425.27150 DYNA INTERN> 78.09166 108.14346 0.00000 47.55578 38.11623 DYNA EXTERN> -177.86790 -1185.81430 0.00000 -147.16878 0.00000 DYNA PRESS> 0.00000 -283.51434 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 -997.71711 245.96715 -1243.68426 297.89724 DYNA PROP> 21.89678 -995.95239 253.19402 1.76472 320.35881 DYNA INTERN> 88.45313 107.64124 0.00000 38.11540 31.53229 DYNA EXTERN> -169.72793 -1193.75517 0.00000 -145.94322 0.00000 DYNA PRESS> 0.00000 -213.57254 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 -997.76913 224.05616 -1221.82530 271.36027 DYNA PROP> 21.92935 -995.98993 231.32125 1.77920 581.44324 DYNA INTERN> 87.21788 115.78207 0.00000 43.55283 40.85275 DYNA EXTERN> -187.31835 -1172.44123 0.00000 -149.47124 0.00000 DYNA PRESS> 0.00000 -387.62883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76913 224.05616 -1221.82530 271.36027 DYNA PROP> 21.92935 -995.64912 231.32125 2.12001 581.44324 DYNA INTERN> 87.21788 115.78207 0.00000 43.55283 40.85275 DYNA EXTERN> -187.31835 -1172.44123 0.00000 -149.47124 0.00000 DYNA PRESS> 0.00000 -387.62883 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 -998.46326 253.68116 -1252.14442 307.23987 DYNA PROP> 20.48810 -995.90044 260.24287 2.56282 661.74561 DYNA INTERN> 78.30701 108.88851 0.00000 41.65830 31.32057 DYNA EXTERN> -194.52517 -1170.23404 0.00000 -147.55960 0.00000 DYNA PRESS> 0.00000 -441.16374 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 -998.20833 260.78457 -1258.99290 315.84300 DYNA PROP> 20.81777 -995.86494 267.69523 2.34339 597.81626 DYNA INTERN> 82.65439 109.87271 0.00000 34.68036 31.13927 DYNA EXTERN> -178.15162 -1192.02312 0.00000 -147.16490 0.00000 DYNA PRESS> 0.00000 -398.54417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.20833 260.78457 -1258.99290 315.84300 DYNA PROP> 20.81777 -996.11470 267.69523 2.09363 597.81626 DYNA INTERN> 82.65439 109.87271 0.00000 34.68036 31.13927 DYNA EXTERN> -178.15162 -1192.02312 0.00000 -147.16490 0.00000 DYNA PRESS> 0.00000 -398.54417 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 -998.59389 246.65842 -1245.25231 298.73445 DYNA PROP> 19.89024 -995.75387 253.00803 2.84002 174.52598 DYNA INTERN> 74.36738 108.35352 0.00000 42.12115 27.99606 DYNA EXTERN> -157.14216 -1192.23360 0.00000 -148.71466 0.00000 DYNA PRESS> 0.00000 -116.35065 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 -998.36501 239.88061 -1238.24562 290.52566 DYNA PROP> 20.22867 -995.76451 246.37329 2.60050 -184.10627 DYNA INTERN> 75.80837 109.04621 0.00000 37.36025 32.71273 DYNA EXTERN> -166.64589 -1178.67958 0.00000 -147.84770 0.00000 DYNA PRESS> 0.00000 122.73751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.36501 239.88061 -1238.24562 290.52566 DYNA PROP> 20.22867 -997.09878 246.37329 1.26623 -184.10627 DYNA INTERN> 75.80837 109.04621 0.00000 37.36025 32.71273 DYNA EXTERN> -166.64589 -1178.67958 0.00000 -147.84770 0.00000 DYNA PRESS> 0.00000 122.73751 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 -998.41055 245.31740 -1243.72795 297.11031 DYNA PROP> 20.92028 -995.79097 251.96669 2.61959 139.22012 DYNA INTERN> 89.57256 110.58507 0.00000 45.19831 34.09652 DYNA EXTERN> -179.05009 -1196.76049 0.00000 -147.36983 0.00000 DYNA PRESS> 0.00000 -92.81341 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 -997.96587 248.78944 -1246.75530 301.31538 DYNA PROP> 20.46552 -995.70465 255.69157 2.26122 591.93252 DYNA INTERN> 77.54616 116.34818 0.00000 43.66527 32.68672 DYNA EXTERN> -187.20049 -1181.95055 0.00000 -147.85060 0.00000 DYNA PRESS> 0.00000 -394.62168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.96587 248.78944 -1246.75530 301.31538 DYNA PROP> 20.46552 -994.36881 255.69157 3.59705 591.93252 DYNA INTERN> 77.54616 116.34818 0.00000 43.66527 32.68672 DYNA EXTERN> -187.20049 -1181.95055 0.00000 -147.85060 0.00000 DYNA PRESS> 0.00000 -394.62168 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 -997.90195 241.02948 -1238.93144 291.91709 DYNA PROP> 21.19820 -995.73900 248.11650 2.16296 93.18301 DYNA INTERN> 79.66481 120.50113 0.00000 32.00431 26.16727 DYNA EXTERN> -179.58630 -1165.86903 0.00000 -151.81363 0.00000 DYNA PRESS> 0.00000 -62.12200 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 -997.76645 248.42501 -1246.19146 300.87401 DYNA PROP> 21.22004 -995.84696 255.46180 1.91950 463.60623 DYNA INTERN> 80.54647 109.85052 0.00000 36.41695 35.93375 DYNA EXTERN> -173.93625 -1183.36735 0.00000 -151.63556 0.00000 DYNA PRESS> 0.00000 -309.07082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.11006 244.34156 -1242.45162 295.92844 AVER PROP> 20.88395 -995.83835 251.15690 2.27171 253.86648 AVER INTERN> 78.51218 111.74439 0.00000 40.61247 32.94631 AVER EXTERN> -177.17028 -1180.98713 0.00000 -148.10956 0.00000 AVER PRESS> 0.00000 -169.24432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1612.00000 0.35458 9.17542 9.36680 11.11259 FLUC PROP> 0.63650 0.08666 9.01799 0.38244 267.92317 FLUC INTERN> 5.98849 7.03399 0.00000 4.41881 3.93559 FLUC EXTERN> 7.75224 8.66828 0.00000 1.97845 0.00000 FLUC PRESS> 0.00000 178.61545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12425523E-04 2.12425523E-04 E AT STEP 0 : -995.94467 -995.94467 CORR. COEFFICIENT : 0.70760942 0.70760942 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76645 248.42501 -1246.19146 300.87401 DYNA PROP> 21.22004 -994.52948 255.46180 3.23697 463.60623 DYNA INTERN> 80.54647 109.85052 0.00000 36.41695 35.93375 DYNA EXTERN> -173.93625 -1183.36735 0.00000 -151.63556 0.00000 DYNA PRESS> 0.00000 -309.07082 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 -997.55408 236.22229 -1233.77636 286.09497 DYNA PROP> 21.32736 -995.78942 243.48328 1.76466 219.86446 DYNA INTERN> 75.89725 123.46597 0.00000 46.81028 42.59498 DYNA EXTERN> -177.21901 -1195.34077 0.00000 -149.98507 0.00000 DYNA PRESS> 0.00000 -146.57631 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 -997.72519 242.56005 -1240.28524 293.77081 DYNA PROP> 21.91411 -995.81832 249.76397 1.90688 379.90673 DYNA INTERN> 83.20647 110.35415 0.00000 33.68192 38.72671 DYNA EXTERN> -180.44319 -1173.01851 0.00000 -152.79279 0.00000 DYNA PRESS> 0.00000 -253.27115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.72519 242.56005 -1240.28524 293.77081 DYNA PROP> 21.91411 -996.45058 249.76397 1.27461 379.90673 DYNA INTERN> 83.20647 110.35415 0.00000 33.68192 38.72671 DYNA EXTERN> -180.44319 -1173.01851 0.00000 -152.79279 0.00000 DYNA PRESS> 0.00000 -253.27115 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 -998.02602 247.70750 -1245.73351 300.00501 DYNA PROP> 21.16161 -995.84595 254.40830 2.18007 -262.47383 DYNA INTERN> 82.73880 105.84643 0.00000 42.85035 27.03437 DYNA EXTERN> -174.67403 -1178.44321 0.00000 -151.08624 0.00000 DYNA PRESS> 0.00000 174.98255 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 -998.44260 247.73576 -1246.17837 300.03925 DYNA PROP> 19.91341 -995.69945 253.89692 2.74315 -234.53490 DYNA INTERN> 70.38128 109.02456 0.00000 37.66221 34.81236 DYNA EXTERN> -171.13605 -1180.06090 0.00000 -146.86183 0.00000 DYNA PRESS> 0.00000 156.35660 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> 806400 1612.80000 -998.44260 247.73576 -1246.17837 300.03925 DYNA PROP> 19.91341 -993.15395 253.89692 5.28865 -234.53490 DYNA INTERN> 70.38128 109.02456 0.00000 37.66221 34.81236 DYNA EXTERN> -171.13605 -1180.06090 0.00000 -146.86183 0.00000 DYNA PRESS> 0.00000 156.35660 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 -997.82966 247.57184 -1245.40150 299.84072 DYNA PROP> 20.60302 -995.77172 254.36403 2.05794 61.50962 DYNA INTERN> 71.58686 123.86122 0.00000 40.63337 30.29782 DYNA EXTERN> -189.63996 -1173.27237 0.00000 -148.86844 0.00000 DYNA PRESS> 0.00000 -41.00641 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 -998.15163 240.77445 -1238.92608 291.60822 DYNA PROP> 20.06109 -995.72069 247.33257 2.43094 -321.64452 DYNA INTERN> 65.54809 120.70829 0.00000 40.55422 41.68103 DYNA EXTERN> -178.61498 -1179.61524 0.00000 -149.18749 0.00000 DYNA PRESS> 0.00000 214.42968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15163 240.77445 -1238.92608 291.60822 DYNA PROP> 20.06109 -995.54837 247.33257 2.60326 -321.64452 DYNA INTERN> 65.54809 120.70829 0.00000 40.55422 41.68103 DYNA EXTERN> -178.61498 -1179.61524 0.00000 -149.18749 0.00000 DYNA PRESS> 0.00000 214.42968 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 -998.28705 266.21080 -1264.49785 322.41485 DYNA PROP> 20.49696 -995.71865 272.93517 2.56840 351.29213 DYNA INTERN> 77.74497 97.76999 0.00000 43.84641 28.70747 DYNA EXTERN> -178.59147 -1185.91399 0.00000 -148.06124 0.00000 DYNA PRESS> 0.00000 -234.19475 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 -997.63691 232.10066 -1229.73756 281.10316 DYNA PROP> 21.70082 -995.79002 239.44354 1.84688 526.84992 DYNA INTERN> 86.09397 109.16527 0.00000 44.24154 36.29458 DYNA EXTERN> -175.96178 -1176.22082 0.00000 -153.35031 0.00000 DYNA PRESS> 0.00000 -351.23328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63691 232.10066 -1229.73756 281.10316 DYNA PROP> 21.70082 -993.73424 239.44354 3.90266 526.84992 DYNA INTERN> 86.09397 109.16527 0.00000 44.24154 36.29458 DYNA EXTERN> -175.96178 -1176.22082 0.00000 -153.35031 0.00000 DYNA PRESS> 0.00000 -351.23328 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 -997.87207 238.89586 -1236.76793 289.33301 DYNA PROP> 21.30386 -995.90214 246.02373 1.96993 64.70281 DYNA INTERN> 71.17099 129.24439 0.00000 47.36174 36.48222 DYNA EXTERN> -182.71136 -1184.97865 0.00000 -153.33727 0.00000 DYNA PRESS> 0.00000 -43.13521 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 -998.80881 251.06214 -1249.87095 304.06791 DYNA PROP> 19.84194 -995.99780 257.44175 2.81101 272.92014 DYNA INTERN> 67.54351 115.74245 0.00000 42.81936 31.02822 DYNA EXTERN> -180.39645 -1169.70021 0.00000 -156.90784 0.00000 DYNA PRESS> 0.00000 -181.94676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.06000 245.48292 -1243.54292 297.31077 AVER PROP> 20.82569 -995.79368 252.28168 2.26632 243.70715 AVER INTERN> 77.88872 109.98054 0.00000 42.85740 35.61585 AVER EXTERN> -177.65400 -1181.19560 0.00000 -151.03582 0.00000 AVER PRESS> 0.00000 -162.47143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1614.00000 0.36671 8.30996 8.54352 10.06441 FLUC PROP> 0.59864 0.07518 8.09671 0.39288 284.98760 FLUC INTERN> 6.22364 7.05321 0.00000 4.78825 3.85057 FLUC EXTERN> 7.83166 7.15428 0.00000 2.44487 0.00000 FLUC PRESS> 0.00000 189.99174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.91975103E-05 -8.91975103E-05 E AT STEP 0 : -995.74904 -995.74904 CORR. COEFFICIENT : -0.34251009 -0.34251009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80881 251.06214 -1249.87095 304.06791 DYNA PROP> 19.84194 -997.29383 257.44175 1.51498 272.92014 DYNA INTERN> 67.54351 115.74245 0.00000 42.81936 31.02822 DYNA EXTERN> -180.39645 -1169.70021 0.00000 -156.90784 0.00000 DYNA PRESS> 0.00000 -181.94676 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 -997.66945 236.41937 -1234.08882 286.33366 DYNA PROP> 21.80357 -995.99084 243.83815 1.67861 312.11728 DYNA INTERN> 83.99120 98.53694 0.00000 41.52964 38.53059 DYNA EXTERN> -159.79791 -1182.66741 0.00000 -154.21186 0.00000 DYNA PRESS> 0.00000 -208.07819 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 -997.47023 235.19043 -1232.66066 284.84526 DYNA PROP> 21.62209 -995.88268 242.74829 1.58755 96.99541 DYNA INTERN> 86.59459 119.67225 0.00000 30.32839 32.73335 DYNA EXTERN> -159.24262 -1193.56791 0.00000 -149.17871 0.00000 DYNA PRESS> 0.00000 -64.66360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47023 235.19043 -1232.66066 284.84526 DYNA PROP> 21.62209 -993.75457 242.74829 3.71566 96.99541 DYNA INTERN> 86.59459 119.67225 0.00000 30.32839 32.73335 DYNA EXTERN> -159.24262 -1193.56791 0.00000 -149.17871 0.00000 DYNA PRESS> 0.00000 -64.66360 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 -998.16652 243.44904 -1241.61556 294.84749 DYNA PROP> 20.61784 -995.90204 249.99534 2.26448 331.42166 DYNA INTERN> 78.96231 114.89143 0.00000 32.72264 35.86454 DYNA EXTERN> -169.86326 -1185.92067 0.00000 -148.27256 0.00000 DYNA PRESS> 0.00000 -220.94777 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 -997.93041 239.67524 -1237.60565 290.27693 DYNA PROP> 21.63867 -995.88773 246.71109 2.04268 -52.45265 DYNA INTERN> 83.92883 102.88543 0.00000 52.84664 36.76843 DYNA EXTERN> -169.58319 -1197.02597 0.00000 -147.42582 0.00000 DYNA PRESS> 0.00000 34.96843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93041 239.67524 -1237.60565 290.27693 DYNA PROP> 21.63867 -995.07345 246.71109 2.85696 -52.45265 DYNA INTERN> 83.92883 102.88543 0.00000 52.84664 36.76843 DYNA EXTERN> -169.58319 -1197.02597 0.00000 -147.42582 0.00000 DYNA PRESS> 0.00000 34.96843 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 -998.21298 255.99526 -1254.20824 310.04253 DYNA PROP> 20.83401 -995.85978 262.48998 2.35320 214.73346 DYNA INTERN> 77.19210 112.40525 0.00000 43.83072 36.32478 DYNA EXTERN> -177.08505 -1197.19839 0.00000 -149.67765 0.00000 DYNA PRESS> 0.00000 -143.15564 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 -998.88531 260.26611 -1259.15142 315.21508 DYNA PROP> 19.46032 -995.74704 266.20832 3.13827 31.96322 DYNA INTERN> 67.34723 113.94699 0.00000 36.38864 37.19116 DYNA EXTERN> -173.92662 -1194.59594 0.00000 -145.50287 0.00000 DYNA PRESS> 0.00000 -21.30882 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> 807600 1615.20000 -998.88531 260.26611 -1259.15142 315.21508 DYNA PROP> 19.46032 -999.59409 266.20832 -0.70878 31.96322 DYNA INTERN> 67.34723 113.94699 0.00000 36.38864 37.19116 DYNA EXTERN> -173.92662 -1194.59594 0.00000 -145.50287 0.00000 DYNA PRESS> 0.00000 -21.30882 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 -998.64911 252.15509 -1250.80419 305.39160 DYNA PROP> 19.97209 -995.84490 258.54582 2.80421 631.97691 DYNA INTERN> 68.58637 119.47772 0.00000 39.34196 32.11853 DYNA EXTERN> -186.17749 -1175.55301 0.00000 -148.59826 0.00000 DYNA PRESS> 0.00000 -421.31794 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 -997.94173 247.55463 -1245.49636 299.81987 DYNA PROP> 21.07532 -995.77379 254.81736 2.16795 743.01486 DYNA INTERN> 81.48278 113.71516 0.00000 35.32491 38.65205 DYNA EXTERN> -180.13242 -1191.36253 0.00000 -143.17632 0.00000 DYNA PRESS> 0.00000 -495.34324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807800 1615.60000 -997.94173 247.55463 -1245.49636 299.81987 DYNA PROP> 21.07532 -997.32356 254.81736 0.61817 743.01486 DYNA INTERN> 81.48278 113.71516 0.00000 35.32491 38.65205 DYNA EXTERN> -180.13242 -1191.36253 0.00000 -143.17632 0.00000 DYNA PRESS> 0.00000 -495.34324 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 -997.83020 243.11033 -1240.94052 294.43726 DYNA PROP> 21.29001 -995.74288 250.33640 2.08731 325.20748 DYNA INTERN> 79.24485 120.24860 0.00000 33.80561 36.57632 DYNA EXTERN> -176.91157 -1191.17519 0.00000 -142.72913 0.00000 DYNA PRESS> 0.00000 -216.80499 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 -998.47517 245.53170 -1244.00688 297.36985 DYNA PROP> 20.91670 -995.75963 252.29451 2.71554 372.24070 DYNA INTERN> 86.39329 108.35218 0.00000 39.83345 31.82973 DYNA EXTERN> -176.78694 -1185.60563 0.00000 -148.02296 0.00000 DYNA PRESS> 0.00000 -248.16047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.13520 245.60363 -1243.73883 297.45697 AVER PROP> 20.88597 -995.85929 252.43130 2.27591 249.35491 AVER INTERN> 77.76414 112.90464 0.00000 39.71478 36.24861 AVER EXTERN> -174.87841 -1187.43682 0.00000 -148.05577 0.00000 AVER PRESS> 0.00000 -166.23660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1616.00000 0.38504 8.68897 8.91074 10.52343 FLUC PROP> 0.65962 0.08939 8.45914 0.41659 291.73709 FLUC INTERN> 5.97386 7.22860 0.00000 5.14440 4.33725 FLUC EXTERN> 8.00715 7.47028 0.00000 3.70937 0.00000 FLUC PRESS> 0.00000 194.49139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30553513E-04 2.30553513E-04 E AT STEP 0 : -995.97468 -995.97468 CORR. COEFFICIENT : 0.74453451 0.74453451 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.47517 245.53170 -1244.00688 297.36985 DYNA PROP> 20.91670 -996.04410 252.29451 2.43107 372.24070 DYNA INTERN> 86.39329 108.35218 0.00000 39.83345 31.82973 DYNA EXTERN> -176.78694 -1185.60563 0.00000 -148.02296 0.00000 DYNA PRESS> 0.00000 -248.16047 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 -998.63085 245.45391 -1244.08477 297.27564 DYNA PROP> 20.63415 -995.87727 252.19715 2.75358 131.15572 DYNA INTERN> 74.29593 113.14973 0.00000 32.70013 35.90888 DYNA EXTERN> -164.20676 -1185.21224 0.00000 -150.72044 0.00000 DYNA PRESS> 0.00000 -87.43715 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 -998.10400 238.38479 -1236.48879 288.71403 DYNA PROP> 21.20782 -995.74471 245.36139 2.35929 -172.12738 DYNA INTERN> 83.67275 109.71466 0.00000 43.43784 32.10420 DYNA EXTERN> -181.22691 -1173.66895 0.00000 -150.52238 0.00000 DYNA PRESS> 0.00000 114.75159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.10400 238.38479 -1236.48879 288.71403 DYNA PROP> 21.20782 -994.60854 245.36139 3.49546 -172.12738 DYNA INTERN> 83.67275 109.71466 0.00000 43.43784 32.10420 DYNA EXTERN> -181.22691 -1173.66895 0.00000 -150.52238 0.00000 DYNA PRESS> 0.00000 114.75159 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 -998.14922 242.04316 -1240.19238 293.14478 DYNA PROP> 20.66494 -995.80594 249.00712 2.34329 316.78993 DYNA INTERN> 81.27910 115.89306 0.00000 37.51028 37.36507 DYNA EXTERN> -179.28007 -1180.69683 0.00000 -152.26299 0.00000 DYNA PRESS> 0.00000 -211.19328 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 -999.19096 256.71160 -1255.90256 310.91012 DYNA PROP> 19.60466 -995.79964 262.71214 3.39132 476.02850 DYNA INTERN> 76.29291 111.06931 0.00000 35.27993 31.03658 DYNA EXTERN> -182.28696 -1172.95597 0.00000 -154.33836 0.00000 DYNA PRESS> 0.00000 -317.35234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.19096 256.71160 -1255.90256 310.91012 DYNA PROP> 19.60466 -999.08616 262.71214 0.10480 476.02850 DYNA INTERN> 76.29291 111.06931 0.00000 35.27993 31.03658 DYNA EXTERN> -182.28696 -1172.95597 0.00000 -154.33836 0.00000 DYNA PRESS> 0.00000 -317.35234 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 -997.82431 247.99054 -1245.81486 300.34782 DYNA PROP> 21.99038 -995.90864 255.21784 1.91567 601.09009 DYNA INTERN> 83.15276 102.42495 0.00000 41.08316 37.37522 DYNA EXTERN> -179.14455 -1177.80803 0.00000 -152.89836 0.00000 DYNA PRESS> 0.00000 -400.72673 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 -998.21430 236.51968 -1234.73398 286.45515 DYNA PROP> 20.56248 -995.72430 243.02797 2.48999 9.31440 DYNA INTERN> 81.54993 102.18298 0.00000 43.32763 41.92220 DYNA EXTERN> -168.19560 -1186.70717 0.00000 -148.81395 0.00000 DYNA PRESS> 0.00000 -6.20960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21430 236.51968 -1234.73398 286.45515 DYNA PROP> 20.56248 -998.58461 243.02797 -0.37031 9.31440 DYNA INTERN> 81.54993 102.18298 0.00000 43.32763 41.92220 DYNA EXTERN> -168.19560 -1186.70717 0.00000 -148.81395 0.00000 DYNA PRESS> 0.00000 -6.20960 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 -997.43661 246.71744 -1244.15405 298.80593 DYNA PROP> 21.01512 -995.79831 253.78464 1.63830 -284.25607 DYNA INTERN> 74.06508 116.47523 0.00000 33.47905 36.58262 DYNA EXTERN> -170.31603 -1186.41309 0.00000 -148.02691 0.00000 DYNA PRESS> 0.00000 189.50404 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 -997.72774 237.55379 -1235.28153 287.70759 DYNA PROP> 20.61053 -995.76577 244.35170 1.96197 412.79690 DYNA INTERN> 84.05788 113.40261 0.00000 45.11247 33.04219 DYNA EXTERN> -188.86091 -1172.72218 0.00000 -149.31359 0.00000 DYNA PRESS> 0.00000 -275.19793 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> 808800 1617.60000 -997.72774 237.55379 -1235.28153 287.70759 DYNA PROP> 20.61053 -994.61869 244.35170 3.10905 412.79690 DYNA INTERN> 84.05788 113.40261 0.00000 45.11247 33.04219 DYNA EXTERN> -188.86091 -1172.72218 0.00000 -149.31359 0.00000 DYNA PRESS> 0.00000 -275.19793 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 -997.62591 248.42521 -1246.05112 300.87425 DYNA PROP> 21.15914 -995.82137 255.51800 1.80454 424.32427 DYNA INTERN> 87.95003 94.97711 0.00000 40.65917 40.21001 DYNA EXTERN> -175.06571 -1186.88082 0.00000 -147.90090 0.00000 DYNA PRESS> 0.00000 -282.88285 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 -998.44554 260.33149 -1258.77704 315.29426 DYNA PROP> 19.74546 -995.71171 266.59417 2.73384 -133.22070 DYNA INTERN> 65.23191 118.68842 0.00000 39.66133 37.90363 DYNA EXTERN> -184.93346 -1186.54890 0.00000 -148.77997 0.00000 DYNA PRESS> 0.00000 88.81380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.07372 245.06296 -1243.13669 296.80215 AVER PROP> 20.93951 -995.78822 251.91979 2.28550 263.57206 AVER INTERN> 78.04647 111.55176 0.00000 41.22007 36.45891 AVER EXTERN> -176.07658 -1183.88558 0.00000 -150.45173 0.00000 AVER PRESS> 0.00000 -175.71470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1618.00000 0.34905 8.80950 8.99540 10.66942 FLUC PROP> 0.64871 0.06892 8.60140 0.36581 261.17687 FLUC INTERN> 6.26931 7.23532 0.00000 4.85182 4.26989 FLUC EXTERN> 7.07660 5.98327 0.00000 2.06045 0.00000 FLUC PRESS> 0.00000 174.11791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02162391E-04 1.02162391E-04 E AT STEP 0 : -995.83936 -995.83936 CORR. COEFFICIENT : 0.42793362 0.42793362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44554 260.33149 -1258.77704 315.29426 DYNA PROP> 19.74546 -996.98675 266.59417 1.45880 -133.22070 DYNA INTERN> 65.23191 118.68842 0.00000 39.66133 37.90363 DYNA EXTERN> -184.93346 -1186.54890 0.00000 -148.77997 0.00000 DYNA PRESS> 0.00000 88.81380 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 -997.76284 250.26722 -1248.03006 303.10516 DYNA PROP> 21.50001 -995.79618 257.58396 1.96666 190.52535 DYNA INTERN> 81.29692 106.81597 0.00000 35.55009 31.68185 DYNA EXTERN> -173.20939 -1181.72912 0.00000 -148.43636 0.00000 DYNA PRESS> 0.00000 -127.01690 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 -997.22597 228.78277 -1226.00874 277.08479 DYNA PROP> 22.27076 -995.87991 236.72156 1.34606 350.34913 DYNA INTERN> 83.62375 123.94106 0.00000 40.92894 35.42703 DYNA EXTERN> -172.95602 -1189.48238 0.00000 -147.49114 0.00000 DYNA PRESS> 0.00000 -233.56609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.22597 228.78277 -1226.00874 277.08479 DYNA PROP> 22.27076 -994.09324 236.72156 3.13273 350.34913 DYNA INTERN> 83.62375 123.94106 0.00000 40.92894 35.42703 DYNA EXTERN> -172.95602 -1189.48238 0.00000 -147.49114 0.00000 DYNA PRESS> 0.00000 -233.56609 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 -998.02275 247.86496 -1245.88770 300.19571 DYNA PROP> 21.04705 -995.93230 255.14484 2.09045 414.93276 DYNA INTERN> 75.56094 112.43987 0.00000 42.71490 33.07949 DYNA EXTERN> -181.98308 -1180.18007 0.00000 -147.51975 0.00000 DYNA PRESS> 0.00000 -276.62184 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 -998.19534 244.30220 -1242.49754 295.88077 DYNA PROP> 20.95887 -995.85716 251.41851 2.33818 258.88906 DYNA INTERN> 80.96206 111.72184 0.00000 39.39876 32.80982 DYNA EXTERN> -179.76134 -1179.78981 0.00000 -147.83887 0.00000 DYNA PRESS> 0.00000 -172.59270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19534 244.30220 -1242.49754 295.88077 DYNA PROP> 20.95887 -993.43724 251.41851 4.75810 258.88906 DYNA INTERN> 80.96206 111.72184 0.00000 39.39876 32.80982 DYNA EXTERN> -179.76134 -1179.78981 0.00000 -147.83887 0.00000 DYNA PRESS> 0.00000 -172.59270 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 -998.61096 248.02554 -1246.63650 300.39020 DYNA PROP> 21.02567 -995.75038 254.87734 2.86059 137.71978 DYNA INTERN> 76.44196 123.50891 0.00000 39.36898 28.77101 DYNA EXTERN> -186.97339 -1182.42632 0.00000 -145.32766 0.00000 DYNA PRESS> 0.00000 -91.81319 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 -998.54652 262.49619 -1261.04271 317.91599 DYNA PROP> 21.19685 -995.76344 269.41375 2.78308 438.94567 DYNA INTERN> 77.02965 104.49733 0.00000 37.66521 32.94289 DYNA EXTERN> -180.90154 -1183.69229 0.00000 -148.58396 0.00000 DYNA PRESS> 0.00000 -292.63044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54652 262.49619 -1261.04271 317.91599 DYNA PROP> 21.19685 -996.63726 269.41375 1.90926 438.94567 DYNA INTERN> 77.02965 104.49733 0.00000 37.66521 32.94289 DYNA EXTERN> -180.90154 -1183.69229 0.00000 -148.58396 0.00000 DYNA PRESS> 0.00000 -292.63044 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 -998.16852 250.72928 -1248.89780 303.66477 DYNA PROP> 21.57547 -995.81810 257.83336 2.35042 440.10942 DYNA INTERN> 91.29886 112.39732 0.00000 37.68710 32.19822 DYNA EXTERN> -190.85912 -1181.48855 0.00000 -150.13163 0.00000 DYNA PRESS> 0.00000 -293.40628 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 -997.70588 241.97925 -1239.68513 293.06738 DYNA PROP> 22.02303 -995.72076 249.42981 1.98513 -227.37981 DYNA INTERN> 86.44269 111.23409 0.00000 42.31036 29.28167 DYNA EXTERN> -173.63021 -1187.52313 0.00000 -147.80060 0.00000 DYNA PRESS> 0.00000 151.58654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70588 241.97925 -1239.68513 293.06738 DYNA PROP> 22.02303 -996.21452 249.42981 1.49136 -227.37981 DYNA INTERN> 86.44269 111.23409 0.00000 42.31036 29.28167 DYNA EXTERN> -173.63021 -1187.52313 0.00000 -147.80060 0.00000 DYNA PRESS> 0.00000 151.58654 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 -998.37051 252.15665 -1250.52716 305.39350 DYNA PROP> 20.78238 -995.70585 258.85138 2.66466 390.43900 DYNA INTERN> 76.10085 109.05535 0.00000 35.99001 33.95840 DYNA EXTERN> -173.38229 -1179.09946 0.00000 -153.15001 0.00000 DYNA PRESS> 0.00000 -260.29267 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 -997.38684 222.27165 -1219.65848 269.19899 DYNA PROP> 22.52960 -995.83182 230.03787 1.55502 630.40595 DYNA INTERN> 85.60132 122.72717 0.00000 45.13018 39.84610 DYNA EXTERN> -172.57649 -1186.61256 0.00000 -153.77421 0.00000 DYNA PRESS> 0.00000 -420.27064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.14009 246.80083 -1244.94092 298.90693 AVER PROP> 21.27671 -995.77636 253.89284 2.36373 257.58965 AVER INTERN> 80.77347 111.90152 0.00000 39.46372 34.98065 AVER EXTERN> -179.67734 -1183.70095 0.00000 -148.68199 0.00000 AVER PRESS> 0.00000 -171.72643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1620.00000 0.38382 8.53510 8.78224 10.33709 FLUC PROP> 0.61414 0.07224 8.28892 0.41214 253.87328 FLUC INTERN> 5.80420 7.08258 0.00000 4.55095 3.99710 FLUC EXTERN> 6.78388 7.25147 0.00000 2.34042 0.00000 FLUC PRESS> 0.00000 169.24885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.59024347E-05 9.59024347E-05 E AT STEP 0 : -995.82436 -995.82436 CORR. COEFFICIENT : 0.38322709 0.38322709 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38684 222.27165 -1219.65848 269.19899 DYNA PROP> 22.52960 -993.69016 230.03787 3.69667 630.40595 DYNA INTERN> 85.60132 122.72717 0.00000 45.13018 39.84610 DYNA EXTERN> -172.57649 -1186.61256 0.00000 -153.77421 0.00000 DYNA PRESS> 0.00000 -420.27064 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 -998.52256 258.75847 -1257.28103 313.38913 DYNA PROP> 20.42566 -995.61674 265.31318 2.90582 367.33857 DYNA INTERN> 66.92048 104.78664 0.00000 51.04433 34.83484 DYNA EXTERN> -178.54728 -1185.95325 0.00000 -150.36679 0.00000 DYNA PRESS> 0.00000 -244.89238 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 -997.72760 231.82992 -1229.55752 280.77526 DYNA PROP> 21.94324 -995.71884 239.09587 2.00876 454.41773 DYNA INTERN> 81.33526 114.44256 0.00000 40.39725 41.92596 DYNA EXTERN> -175.56059 -1181.17578 0.00000 -150.92218 0.00000 DYNA PRESS> 0.00000 -302.94515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.72760 231.82992 -1229.55752 280.77526 DYNA PROP> 21.94324 -996.32195 239.09587 1.40565 454.41773 DYNA INTERN> 81.33526 114.44256 0.00000 40.39725 41.92596 DYNA EXTERN> -175.56059 -1181.17578 0.00000 -150.92218 0.00000 DYNA PRESS> 0.00000 -302.94515 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 -998.50595 257.92652 -1256.43247 312.38154 DYNA PROP> 20.55885 -995.63162 264.49546 2.87434 216.81532 DYNA INTERN> 77.44824 102.14216 0.00000 44.54735 36.39175 DYNA EXTERN> -181.81384 -1185.47486 0.00000 -149.67326 0.00000 DYNA PRESS> 0.00000 -144.54354 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 -998.67830 254.52159 -1253.19989 308.25774 DYNA PROP> 20.35338 -995.65783 261.08002 3.02047 -222.40378 DYNA INTERN> 68.95581 108.00528 0.00000 47.84722 34.53107 DYNA EXTERN> -178.71925 -1184.27570 0.00000 -149.54433 0.00000 DYNA PRESS> 0.00000 148.26919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67830 254.52159 -1253.19989 308.25774 DYNA PROP> 20.35338 -996.13531 261.08002 2.54299 -222.40378 DYNA INTERN> 68.95581 108.00528 0.00000 47.84722 34.53107 DYNA EXTERN> -178.71925 -1184.27570 0.00000 -149.54433 0.00000 DYNA PRESS> 0.00000 148.26919 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 -997.78375 236.98597 -1234.76972 287.01989 DYNA PROP> 22.00532 -995.70843 244.40253 2.07532 508.26811 DYNA INTERN> 89.40414 108.87077 0.00000 35.62083 36.76043 DYNA EXTERN> -189.34512 -1167.39192 0.00000 -148.68884 0.00000 DYNA PRESS> 0.00000 -338.84541 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 -998.21558 242.02002 -1240.23560 293.11676 DYNA PROP> 21.86052 -995.68730 248.95280 2.52829 450.50464 DYNA INTERN> 83.44441 107.25070 0.00000 43.28757 38.24806 DYNA EXTERN> -186.64336 -1178.96373 0.00000 -146.85925 0.00000 DYNA PRESS> 0.00000 -300.33642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.21558 242.02002 -1240.23560 293.11676 DYNA PROP> 21.86052 -995.80939 248.95280 2.40620 450.50464 DYNA INTERN> 83.44441 107.25070 0.00000 43.28757 38.24806 DYNA EXTERN> -186.64336 -1178.96373 0.00000 -146.85925 0.00000 DYNA PRESS> 0.00000 -300.33642 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 -998.02353 236.23100 -1234.25454 286.10553 DYNA PROP> 21.48837 -995.57786 243.21647 2.44568 94.98646 DYNA INTERN> 81.87299 119.60591 0.00000 38.51262 39.55177 DYNA EXTERN> -184.87440 -1182.10332 0.00000 -146.82010 0.00000 DYNA PRESS> 0.00000 -63.32430 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 -998.38851 272.32512 -1270.71363 329.82006 DYNA PROP> 20.57256 -995.55727 278.88117 2.83124 349.41368 DYNA INTERN> 79.85715 96.94685 0.00000 37.91015 29.78058 DYNA EXTERN> -189.70657 -1177.11443 0.00000 -148.38737 0.00000 DYNA PRESS> 0.00000 -232.94245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38851 272.32512 -1270.71363 329.82006 DYNA PROP> 20.57256 -998.08719 278.88117 0.30132 349.41368 DYNA INTERN> 79.85715 96.94685 0.00000 37.91015 29.78058 DYNA EXTERN> -189.70657 -1177.11443 0.00000 -148.38737 0.00000 DYNA PRESS> 0.00000 -232.94245 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 -997.29388 232.04902 -1229.34290 281.04062 DYNA PROP> 21.73168 -995.58838 239.45918 1.70550 386.46638 DYNA INTERN> 78.40328 118.52783 0.00000 51.25803 36.08544 DYNA EXTERN> -180.07453 -1185.69748 0.00000 -147.84546 0.00000 DYNA PRESS> 0.00000 -257.64426 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 -997.50531 253.44702 -1250.95233 306.95630 DYNA PROP> 21.83594 -995.64817 260.73204 1.85714 524.93170 DYNA INTERN> 81.72573 103.42021 0.00000 45.24459 34.40666 DYNA EXTERN> -189.48843 -1176.45946 0.00000 -149.80164 0.00000 DYNA PRESS> 0.00000 -349.95447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.00321 244.29546 -1242.29867 295.87261 AVER PROP> 21.33516 -995.65815 251.32888 2.34506 241.32423 AVER INTERN> 79.75502 109.86704 0.00000 41.03606 36.06201 AVER EXTERN> -180.33779 -1179.65076 0.00000 -149.03025 0.00000 AVER PRESS> 0.00000 -160.88282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1622.00000 0.35492 8.62116 8.83325 10.44131 FLUC PROP> 0.59627 0.07377 8.41665 0.37705 215.83411 FLUC INTERN> 5.86831 6.70871 0.00000 5.21222 4.26159 FLUC EXTERN> 7.66015 6.91294 0.00000 1.79823 0.00000 FLUC PRESS> 0.00000 143.88941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63683942E-04 1.63683942E-04 E AT STEP 0 : -995.74008 -995.74008 CORR. COEFFICIENT : 0.64051131 0.64051131 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50531 253.44702 -1250.95233 306.95630 DYNA PROP> 21.83594 -992.81376 260.73204 4.69155 524.93170 DYNA INTERN> 81.72573 103.42021 0.00000 45.24459 34.40666 DYNA EXTERN> -189.48843 -1176.45946 0.00000 -149.80164 0.00000 DYNA PRESS> 0.00000 -349.95447 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 -997.84333 251.32818 -1249.17151 304.39011 DYNA PROP> 21.67153 -995.66294 258.30681 2.18039 78.52273 DYNA INTERN> 81.72685 105.00569 0.00000 42.29077 35.21226 DYNA EXTERN> -182.52254 -1181.57507 0.00000 -149.30947 0.00000 DYNA PRESS> 0.00000 -52.34849 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 -998.03501 258.77817 -1256.81318 313.41299 DYNA PROP> 21.37977 -995.68665 265.59572 2.34836 670.47413 DYNA INTERN> 84.95089 104.71620 0.00000 42.05433 32.15809 DYNA EXTERN> -177.99738 -1192.43117 0.00000 -150.26414 0.00000 DYNA PRESS> 0.00000 -446.98276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03501 258.77817 -1256.81318 313.41299 DYNA PROP> 21.37977 -995.75164 265.59572 2.28338 670.47413 DYNA INTERN> 84.95089 104.71620 0.00000 42.05433 32.15809 DYNA EXTERN> -177.99738 -1192.43117 0.00000 -150.26414 0.00000 DYNA PRESS> 0.00000 -446.98276 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 -998.10008 246.59757 -1244.69765 298.66075 DYNA PROP> 20.94352 -995.86367 253.62847 2.23641 527.09755 DYNA INTERN> 70.65957 121.65056 0.00000 43.33565 31.58330 DYNA EXTERN> -186.88537 -1171.63457 0.00000 -153.40680 0.00000 DYNA PRESS> 0.00000 -351.39836 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 -997.34298 225.25086 -1222.59384 272.80719 DYNA PROP> 22.29983 -995.84591 233.09954 1.49707 495.73621 DYNA INTERN> 87.96114 117.27699 0.00000 40.10591 41.43645 DYNA EXTERN> -179.38761 -1177.58457 0.00000 -152.40215 0.00000 DYNA PRESS> 0.00000 -330.49080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811400 1622.80000 -997.34298 225.25086 -1222.59384 272.80719 DYNA PROP> 22.29983 -993.61208 233.09954 3.73090 495.73621 DYNA INTERN> 87.96114 117.27699 0.00000 40.10591 41.43645 DYNA EXTERN> -179.38761 -1177.58457 0.00000 -152.40215 0.00000 DYNA PRESS> 0.00000 -330.49080 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 -997.82459 243.65034 -1241.47492 295.09128 DYNA PROP> 21.36563 -995.70588 250.78495 2.11870 -84.11161 DYNA INTERN> 78.62801 115.04316 0.00000 37.30259 40.34183 DYNA EXTERN> -186.09523 -1173.09941 0.00000 -153.59588 0.00000 DYNA PRESS> 0.00000 56.07440 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 -997.85725 242.77062 -1240.62788 294.02583 DYNA PROP> 21.41642 -995.80181 249.77678 2.05545 33.05198 DYNA INTERN> 82.09095 110.33885 0.00000 42.37375 36.41086 DYNA EXTERN> -163.43645 -1198.40064 0.00000 -150.00520 0.00000 DYNA PRESS> 0.00000 -22.03465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85725 242.77062 -1240.62788 294.02583 DYNA PROP> 21.41642 -995.29178 249.77678 2.56548 33.05198 DYNA INTERN> 82.09095 110.33885 0.00000 42.37375 36.41086 DYNA EXTERN> -163.43645 -1198.40064 0.00000 -150.00520 0.00000 DYNA PRESS> 0.00000 -22.03465 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 -998.11744 236.90519 -1235.02262 286.92205 DYNA PROP> 21.29315 -995.72852 243.76008 2.38892 577.52921 DYNA INTERN> 88.41759 111.40571 0.00000 39.09712 36.11231 DYNA EXTERN> -176.41612 -1184.85162 0.00000 -148.78761 0.00000 DYNA PRESS> 0.00000 -385.01947 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 -997.79762 253.79385 -1251.59147 307.37636 DYNA PROP> 21.48516 -995.67606 260.90688 2.12156 189.22163 DYNA INTERN> 81.06374 102.46037 0.00000 44.62185 33.42578 DYNA EXTERN> -176.42802 -1187.89386 0.00000 -148.84132 0.00000 DYNA PRESS> 0.00000 -126.14776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79762 253.79385 -1251.59147 307.37636 DYNA PROP> 21.48516 -994.95320 260.90688 2.84442 189.22163 DYNA INTERN> 81.06374 102.46037 0.00000 44.62185 33.42578 DYNA EXTERN> -176.42802 -1187.89386 0.00000 -148.84132 0.00000 DYNA PRESS> 0.00000 -126.14776 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 -997.99386 233.56623 -1231.56009 282.87815 DYNA PROP> 20.86205 -995.70796 240.42664 2.28590 241.61296 DYNA INTERN> 68.54688 114.12457 0.00000 48.81549 38.55009 DYNA EXTERN> -171.88214 -1180.21324 0.00000 -149.50173 0.00000 DYNA PRESS> 0.00000 -161.07530 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 -997.57152 227.51136 -1225.08288 275.54494 DYNA PROP> 21.83392 -995.62882 234.71970 1.94270 -274.71631 DYNA INTERN> 81.27115 116.46944 0.00000 45.17972 35.08978 DYNA EXTERN> -161.02038 -1197.31228 0.00000 -144.76031 0.00000 DYNA PRESS> 0.00000 183.14421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.01663 244.91669 -1242.93332 296.62499 AVER PROP> 21.21886 -995.70804 251.84583 2.30859 263.89513 AVER INTERN> 79.70743 112.02150 0.00000 41.23347 35.26119 AVER EXTERN> -177.92463 -1182.97984 0.00000 -150.25245 0.00000 AVER PRESS> 0.00000 -175.93009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1624.00000 0.36961 9.08933 9.30734 11.00832 FLUC PROP> 0.61690 0.07379 8.87771 0.39636 260.89911 FLUC INTERN> 5.85459 6.91692 0.00000 4.48686 4.07143 FLUC EXTERN> 7.36005 8.20288 0.00000 2.02213 0.00000 FLUC PRESS> 0.00000 173.93274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58132641E-06 1.58132641E-06 E AT STEP 0 : -995.70883 -995.70883 CORR. COEFFICIENT : 6.18644453E-03 6.18644453E-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> 812000 1624.00000 -997.57152 227.51136 -1225.08288 275.54494 DYNA PROP> 21.83392 -996.41382 234.71970 1.15770 -274.71631 DYNA INTERN> 81.27115 116.46944 0.00000 45.17972 35.08978 DYNA EXTERN> -161.02038 -1197.31228 0.00000 -144.76031 0.00000 DYNA PRESS> 0.00000 183.14421 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 -997.96353 250.47996 -1248.44349 303.36282 DYNA PROP> 20.95331 -995.66790 257.17160 2.29562 293.03983 DYNA INTERN> 75.02067 114.11491 0.00000 45.26380 36.00755 DYNA EXTERN> -185.31365 -1186.77400 0.00000 -146.76278 0.00000 DYNA PRESS> 0.00000 -195.35989 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 -998.96158 247.21955 -1246.18113 299.41405 DYNA PROP> 19.28168 -995.57535 253.02976 3.38623 100.19051 DYNA INTERN> 72.42515 104.17219 0.00000 38.09536 44.40727 DYNA EXTERN> -162.27410 -1195.20609 0.00000 -147.80091 0.00000 DYNA PRESS> 0.00000 -66.79367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.96158 247.21955 -1246.18113 299.41405 DYNA PROP> 19.28168 -995.08017 253.02976 3.88141 100.19051 DYNA INTERN> 72.42515 104.17219 0.00000 38.09536 44.40727 DYNA EXTERN> -162.27410 -1195.20609 0.00000 -147.80091 0.00000 DYNA PRESS> 0.00000 -66.79367 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 -997.48433 256.21352 -1253.69785 310.30687 DYNA PROP> 21.67076 -995.74421 263.32024 1.74012 207.29818 DYNA INTERN> 81.95589 105.67732 0.00000 37.12496 31.06930 DYNA EXTERN> -184.51456 -1177.62237 0.00000 -147.38840 0.00000 DYNA PRESS> 0.00000 -138.19878 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 -998.22650 243.00246 -1241.22895 294.30662 DYNA PROP> 20.34314 -995.65742 249.41194 2.56908 556.12902 DYNA INTERN> 73.98318 112.71473 0.00000 34.93160 39.44915 DYNA EXTERN> -178.69980 -1175.53058 0.00000 -148.07724 0.00000 DYNA PRESS> 0.00000 -370.75268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22650 243.00246 -1241.22895 294.30662 DYNA PROP> 20.34314 -997.17439 249.41194 1.05211 556.12902 DYNA INTERN> 73.98318 112.71473 0.00000 34.93160 39.44915 DYNA EXTERN> -178.69980 -1175.53058 0.00000 -148.07724 0.00000 DYNA PRESS> 0.00000 -370.75268 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 -998.16747 249.88690 -1248.05437 302.64455 DYNA PROP> 20.15378 -995.65870 256.35427 2.50877 552.78365 DYNA INTERN> 67.88847 103.32168 0.00000 50.47089 31.54240 DYNA EXTERN> -192.65874 -1158.91132 0.00000 -149.70775 0.00000 DYNA PRESS> 0.00000 -368.52244 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 -998.37980 244.13841 -1242.51821 295.68239 DYNA PROP> 19.96465 -995.62398 250.42908 2.75582 125.65496 DYNA INTERN> 68.59585 106.54271 0.00000 38.60219 41.48440 DYNA EXTERN> -168.15472 -1179.34066 0.00000 -150.24798 0.00000 DYNA PRESS> 0.00000 -83.76997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37980 244.13841 -1242.51821 295.68239 DYNA PROP> 19.96465 -996.94258 250.42908 1.43722 125.65496 DYNA INTERN> 68.59585 106.54271 0.00000 38.60219 41.48440 DYNA EXTERN> -168.15472 -1179.34066 0.00000 -150.24798 0.00000 DYNA PRESS> 0.00000 -83.76997 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 -997.75812 245.53647 -1243.29459 297.37562 DYNA PROP> 21.11190 -995.71701 252.39640 2.04112 497.77432 DYNA INTERN> 77.54904 115.75143 0.00000 43.47039 36.81129 DYNA EXTERN> -183.34677 -1179.91751 0.00000 -153.61246 0.00000 DYNA PRESS> 0.00000 -331.84955 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 -997.90006 251.41000 -1249.31006 304.48921 DYNA PROP> 20.60083 -995.54503 257.97193 2.35503 659.37752 DYNA INTERN> 76.62581 120.45763 0.00000 33.59539 34.58471 DYNA EXTERN> -183.32519 -1180.27965 0.00000 -150.96876 0.00000 DYNA PRESS> 0.00000 -439.58501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90006 251.41000 -1249.31006 304.48921 DYNA PROP> 20.60083 -995.20673 257.97193 2.69333 659.37752 DYNA INTERN> 76.62581 120.45763 0.00000 33.59539 34.58471 DYNA EXTERN> -183.32519 -1180.27965 0.00000 -150.96876 0.00000 DYNA PRESS> 0.00000 -439.58501 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 -997.49579 257.64689 -1255.14268 312.04287 DYNA PROP> 21.66965 -995.66816 264.59662 1.82763 234.26040 DYNA INTERN> 85.21591 99.14690 0.00000 42.88858 32.61158 DYNA EXTERN> -178.91560 -1185.85228 0.00000 -150.23777 0.00000 DYNA PRESS> 0.00000 -156.17360 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 -997.28615 224.77631 -1222.06246 272.23246 DYNA PROP> 21.15704 -995.54327 231.75387 1.74288 2.35106 DYNA INTERN> 76.71848 106.60246 0.00000 43.53562 42.59483 DYNA EXTERN> -164.68648 -1179.28870 0.00000 -147.53867 0.00000 DYNA PRESS> 0.00000 -1.56737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.89137 244.30469 -1242.19606 295.88379 AVER PROP> 20.91702 -995.65157 251.02154 2.23980 246.92676 AVER INTERN> 78.13271 108.18493 0.00000 42.42657 36.31812 AVER EXTERN> -176.63956 -1181.55160 0.00000 -149.06723 0.00000 AVER PRESS> 0.00000 -164.61784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1626.00000 0.34280 9.10729 9.30987 11.03008 FLUC PROP> 0.59454 0.05783 8.93028 0.36685 280.33647 FLUC INTERN> 5.66496 7.88231 0.00000 4.55208 4.26055 FLUC EXTERN> 7.95504 7.18169 0.00000 2.00683 0.00000 FLUC PRESS> 0.00000 186.89098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.22943858E-05 9.22943858E-05 E AT STEP 0 : -995.69776 -995.69776 CORR. COEFFICIENT : 0.46069618 0.46069618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.28615 224.77631 -1222.06246 272.23246 DYNA PROP> 21.15704 -993.59496 231.75387 3.69119 2.35106 DYNA INTERN> 76.71848 106.60246 0.00000 43.53562 42.59483 DYNA EXTERN> -164.68648 -1179.28870 0.00000 -147.53867 0.00000 DYNA PRESS> 0.00000 -1.56737 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 -998.03188 252.32513 -1250.35701 305.59755 DYNA PROP> 20.57599 -995.54597 258.73137 2.48591 393.30097 DYNA INTERN> 81.95317 101.57889 0.00000 35.85954 29.42856 DYNA EXTERN> -176.60130 -1174.64192 0.00000 -147.93395 0.00000 DYNA PRESS> 0.00000 -262.20064 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 -997.77171 245.89746 -1243.66917 297.81284 DYNA PROP> 20.31001 -995.59882 252.36023 2.17289 -341.77338 DYNA INTERN> 71.78124 117.32189 0.00000 29.94745 35.13388 DYNA EXTERN> -181.51813 -1173.20559 0.00000 -143.12991 0.00000 DYNA PRESS> 0.00000 227.84892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77171 245.89746 -1243.66917 297.81284 DYNA PROP> 20.31001 -994.96295 252.36023 2.80876 -341.77338 DYNA INTERN> 71.78124 117.32189 0.00000 29.94745 35.13388 DYNA EXTERN> -181.51813 -1173.20559 0.00000 -143.12991 0.00000 DYNA PRESS> 0.00000 227.84892 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 -997.88948 239.04102 -1236.93050 289.50882 DYNA PROP> 21.05495 -995.61744 245.76017 2.27204 117.82265 DYNA INTERN> 87.09439 103.08845 0.00000 47.24341 31.56497 DYNA EXTERN> -182.97614 -1176.95443 0.00000 -145.99114 0.00000 DYNA PRESS> 0.00000 -78.54843 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 -997.76864 255.30517 -1253.07381 309.20675 DYNA PROP> 21.39825 -995.58131 262.15134 2.18733 130.25811 DYNA INTERN> 76.13368 97.56495 0.00000 50.19670 33.79277 DYNA EXTERN> -183.80072 -1182.65862 0.00000 -144.30257 0.00000 DYNA PRESS> 0.00000 -86.83874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76864 255.30517 -1253.07381 309.20675 DYNA PROP> 21.39825 -992.77877 262.15134 4.98987 130.25811 DYNA INTERN> 76.13368 97.56495 0.00000 50.19670 33.79277 DYNA EXTERN> -183.80072 -1182.65862 0.00000 -144.30257 0.00000 DYNA PRESS> 0.00000 -86.83874 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 -997.75607 246.29296 -1244.04903 298.29183 DYNA PROP> 20.55645 -995.58050 252.92709 2.17557 -4.08373 DYNA INTERN> 76.48220 104.01952 0.00000 37.76738 31.05278 DYNA EXTERN> -174.47615 -1169.64204 0.00000 -149.25272 0.00000 DYNA PRESS> 0.00000 2.72249 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 -997.21701 239.74003 -1236.95704 290.35540 DYNA PROP> 21.38169 -995.58601 246.92877 1.63100 -293.28870 DYNA INTERN> 78.52039 111.70667 0.00000 45.01744 27.24081 DYNA EXTERN> -174.31394 -1176.64236 0.00000 -148.48604 0.00000 DYNA PRESS> 0.00000 195.52580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.21701 239.74003 -1236.95704 290.35540 DYNA PROP> 21.38169 -994.93242 246.92877 2.28459 -293.28870 DYNA INTERN> 78.52039 111.70667 0.00000 45.01744 27.24081 DYNA EXTERN> -174.31394 -1176.64236 0.00000 -148.48604 0.00000 DYNA PRESS> 0.00000 195.52580 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 -997.51149 239.50553 -1237.01702 290.07140 DYNA PROP> 21.19729 -995.48094 246.38167 2.03055 397.93590 DYNA INTERN> 82.45421 98.70110 0.00000 40.42502 34.92025 DYNA EXTERN> -157.54511 -1189.65277 0.00000 -146.31972 0.00000 DYNA PRESS> 0.00000 -265.29060 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 -998.06661 261.51982 -1259.58643 316.73348 DYNA PROP> 20.17215 -995.41818 267.74498 2.64844 685.18352 DYNA INTERN> 81.21810 93.65099 0.00000 43.22133 36.88463 DYNA EXTERN> -181.43959 -1186.84860 0.00000 -146.27329 0.00000 DYNA PRESS> 0.00000 -456.78901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813800 1627.60000 -998.06661 261.51982 -1259.58643 316.73348 DYNA PROP> 20.17215 -995.50601 267.74498 2.56060 685.18352 DYNA INTERN> 81.21810 93.65099 0.00000 43.22133 36.88463 DYNA EXTERN> -181.43959 -1186.84860 0.00000 -146.27329 0.00000 DYNA PRESS> 0.00000 -456.78901 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 -998.09778 246.48992 -1244.58770 298.53038 DYNA PROP> 20.35721 -995.42626 252.64404 2.67152 218.67851 DYNA INTERN> 78.59339 108.33095 0.00000 38.61521 34.16259 DYNA EXTERN> -177.97543 -1175.72857 0.00000 -150.58584 0.00000 DYNA PRESS> 0.00000 -145.78567 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 -998.10514 258.24121 -1256.34635 312.76267 DYNA PROP> 20.71121 -995.44420 264.74827 2.66094 176.73336 DYNA INTERN> 78.80984 96.83131 0.00000 43.60764 31.99129 DYNA EXTERN> -177.78537 -1183.41373 0.00000 -146.38733 0.00000 DYNA PRESS> 0.00000 -117.82224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.77251 242.23384 -1240.00635 293.37572 AVER PROP> 20.77591 -995.55519 248.88455 2.21733 255.38843 AVER INTERN> 78.43962 108.20146 0.00000 41.20316 34.53984 AVER EXTERN> -174.08098 -1181.11908 0.00000 -147.19038 0.00000 AVER PRESS> 0.00000 -170.25895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1628.00000 0.34186 8.33921 8.56401 10.09984 FLUC PROP> 0.59969 0.06567 8.12946 0.36666 293.95301 FLUC INTERN> 5.88025 6.93827 0.00000 5.17659 4.02386 FLUC EXTERN> 7.75611 8.18030 0.00000 2.21141 0.00000 FLUC PRESS> 0.00000 195.96867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21374558E-04 1.21374558E-04 E AT STEP 0 : -995.61593 -995.61593 CORR. COEFFICIENT : 0.53353072 0.53353072 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.10514 258.24121 -1256.34635 312.76267 DYNA PROP> 20.71121 -994.59090 264.74827 3.51424 176.73336 DYNA INTERN> 78.80984 96.83131 0.00000 43.60764 31.99129 DYNA EXTERN> -177.78537 -1183.41373 0.00000 -146.38733 0.00000 DYNA PRESS> 0.00000 -117.82224 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 -998.31479 240.07349 -1238.38828 290.75927 DYNA PROP> 20.39986 -995.40393 246.51145 2.91086 457.59375 DYNA INTERN> 72.01246 114.46634 0.00000 39.35131 36.98838 DYNA EXTERN> -162.16505 -1190.86335 0.00000 -148.17838 0.00000 DYNA PRESS> 0.00000 -305.06250 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 -997.19360 240.75235 -1237.94595 291.58146 DYNA PROP> 21.84286 -995.41838 248.04458 1.77523 134.23446 DYNA INTERN> 87.35145 110.47637 0.00000 39.18067 38.84696 DYNA EXTERN> -177.37906 -1190.94445 0.00000 -145.47789 0.00000 DYNA PRESS> 0.00000 -89.48964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.19360 240.75235 -1237.94595 291.58146 DYNA PROP> 21.84286 -994.39886 248.04458 2.79474 134.23446 DYNA INTERN> 87.35145 110.47637 0.00000 39.18067 38.84696 DYNA EXTERN> -177.37906 -1190.94445 0.00000 -145.47789 0.00000 DYNA PRESS> 0.00000 -89.48964 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 -997.73659 254.56436 -1252.30095 308.30954 DYNA PROP> 20.44548 -995.38505 261.40978 2.35154 241.82303 DYNA INTERN> 69.19377 111.01368 0.00000 36.39367 34.29437 DYNA EXTERN> -168.00996 -1190.74167 0.00000 -144.44481 0.00000 DYNA PRESS> 0.00000 -161.21535 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 -997.82076 249.63612 -1247.45688 302.34082 DYNA PROP> 20.89514 -995.43093 256.30703 2.38983 309.65487 DYNA INTERN> 72.31980 108.00923 0.00000 38.02926 46.33165 DYNA EXTERN> -182.10331 -1184.82869 0.00000 -145.21482 0.00000 DYNA PRESS> 0.00000 -206.43658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82076 249.63612 -1247.45688 302.34082 DYNA PROP> 20.89514 -994.04361 256.30703 3.77715 309.65487 DYNA INTERN> 72.31980 108.00923 0.00000 38.02926 46.33165 DYNA EXTERN> -182.10331 -1184.82869 0.00000 -145.21482 0.00000 DYNA PRESS> 0.00000 -206.43658 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 -997.60430 244.66351 -1242.26781 296.31836 DYNA PROP> 20.76155 -995.48461 251.50756 2.11969 -88.48090 DYNA INTERN> 73.63591 113.45836 0.00000 46.11232 37.45163 DYNA EXTERN> -175.72418 -1188.75259 0.00000 -148.44927 0.00000 DYNA PRESS> 0.00000 58.98727 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 -997.93914 248.35906 -1246.29820 300.79414 DYNA PROP> 20.64759 -995.51270 255.07932 2.42644 296.26506 DYNA INTERN> 85.93322 101.53053 0.00000 36.70940 35.48778 DYNA EXTERN> -174.95177 -1178.89412 0.00000 -152.11324 0.00000 DYNA PRESS> 0.00000 -197.51004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93914 248.35906 -1246.29820 300.79414 DYNA PROP> 20.64759 -991.57805 255.07932 6.36109 296.26506 DYNA INTERN> 85.93322 101.53053 0.00000 36.70940 35.48778 DYNA EXTERN> -174.95177 -1178.89412 0.00000 -152.11324 0.00000 DYNA PRESS> 0.00000 -197.51004 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 -998.41134 244.00405 -1242.41539 295.51968 DYNA PROP> 20.58446 -995.67525 250.66439 2.73609 147.09156 DYNA INTERN> 69.79916 118.52056 0.00000 35.75077 41.10260 DYNA EXTERN> -178.49591 -1174.57800 0.00000 -154.51457 0.00000 DYNA PRESS> 0.00000 -98.06104 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 -998.33100 246.07934 -1244.41033 298.03310 DYNA PROP> 20.94354 -995.68695 252.92010 2.64405 406.07146 DYNA INTERN> 75.91613 123.17643 0.00000 38.51257 33.22136 DYNA EXTERN> -177.92469 -1184.52811 0.00000 -152.78403 0.00000 DYNA PRESS> 0.00000 -270.71431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814800 1629.60000 -998.33100 246.07934 -1244.41033 298.03310 DYNA PROP> 20.94354 -995.31792 252.92010 3.01308 406.07146 DYNA INTERN> 75.91613 123.17643 0.00000 38.51257 33.22136 DYNA EXTERN> -177.92469 -1184.52811 0.00000 -152.78403 0.00000 DYNA PRESS> 0.00000 -270.71431 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 -997.59768 222.67937 -1220.27705 269.69279 DYNA PROP> 21.39751 -995.68685 230.01096 1.91084 646.60041 DYNA INTERN> 87.11025 113.68386 0.00000 36.82428 44.92030 DYNA EXTERN> -163.93900 -1183.62941 0.00000 -155.24732 0.00000 DYNA PRESS> 0.00000 -431.06694 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 -997.50750 235.42964 -1232.93714 285.13498 DYNA PROP> 20.85246 -995.64591 242.71440 1.86159 538.71539 DYNA INTERN> 73.93219 127.42052 0.00000 35.16107 34.32485 DYNA EXTERN> -178.45461 -1170.83548 0.00000 -154.48567 0.00000 DYNA PRESS> 0.00000 -359.14359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.83449 243.95836 -1241.79285 295.46433 AVER PROP> 20.87763 -995.54408 250.83303 2.29042 239.46889 AVER INTERN> 77.92345 110.63666 0.00000 40.65247 35.93709 AVER EXTERN> -175.31003 -1181.71914 0.00000 -149.91335 0.00000 AVER PRESS> 0.00000 -159.64593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1630.00000 0.35714 8.40616 8.59211 10.18092 FLUC PROP> 0.58564 0.11836 8.18579 0.36057 258.97724 FLUC INTERN> 6.20853 6.94683 0.00000 5.45306 4.47070 FLUC EXTERN> 6.31996 7.51731 0.00000 3.90591 0.00000 FLUC PRESS> 0.00000 172.65149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.38034007E-04 -3.38034007E-04 E AT STEP 0 : -995.37489 -995.37489 CORR. COEFFICIENT : -0.82442321 -0.82442321 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50750 235.42964 -1232.93714 285.13498 DYNA PROP> 20.85246 -995.78425 242.71440 1.72325 538.71539 DYNA INTERN> 73.93219 127.42052 0.00000 35.16107 34.32485 DYNA EXTERN> -178.45461 -1170.83548 0.00000 -154.48567 0.00000 DYNA PRESS> 0.00000 -359.14359 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 -997.52502 243.08849 -1240.61352 294.41082 DYNA PROP> 21.18590 -995.56924 250.19796 1.95578 301.76420 DYNA INTERN> 73.05518 116.40346 0.00000 34.61541 38.71073 DYNA EXTERN> -172.12791 -1182.27973 0.00000 -148.99067 0.00000 DYNA PRESS> 0.00000 -201.17613 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 -997.64980 233.60145 -1231.25125 282.92081 DYNA PROP> 21.06507 -995.50174 240.39319 2.14806 373.45237 DYNA INTERN> 73.32727 122.20565 0.00000 37.61826 42.26940 DYNA EXTERN> -176.04333 -1184.22568 0.00000 -146.40281 0.00000 DYNA PRESS> 0.00000 -248.96824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64980 233.60145 -1231.25125 282.92081 DYNA PROP> 21.06507 -996.33338 240.39319 1.31642 373.45237 DYNA INTERN> 73.32727 122.20565 0.00000 37.61826 42.26940 DYNA EXTERN> -176.04333 -1184.22568 0.00000 -146.40281 0.00000 DYNA PRESS> 0.00000 -248.96824 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 -996.91834 229.42142 -1226.33976 277.85827 DYNA PROP> 21.46278 -995.42096 236.43961 1.49738 -294.20988 DYNA INTERN> 82.85498 115.70473 0.00000 35.68161 37.22011 DYNA EXTERN> -179.62995 -1175.06273 0.00000 -143.10851 0.00000 DYNA PRESS> 0.00000 196.13992 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 -997.93934 259.96802 -1257.90736 314.85406 DYNA PROP> 19.76627 -995.27182 266.13840 2.66752 301.06509 DYNA INTERN> 68.63610 120.56508 0.00000 36.27759 31.40046 DYNA EXTERN> -173.15842 -1197.84188 0.00000 -143.78631 0.00000 DYNA PRESS> 0.00000 -200.71006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93934 259.96802 -1257.90736 314.85406 DYNA PROP> 19.76627 -993.82889 266.13840 4.11045 301.06509 DYNA INTERN> 68.63610 120.56508 0.00000 36.27759 31.40046 DYNA EXTERN> -173.15842 -1197.84188 0.00000 -143.78631 0.00000 DYNA PRESS> 0.00000 -200.71006 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 -997.71263 238.78584 -1236.49847 289.19977 DYNA PROP> 19.97815 -995.46470 245.22265 2.24793 309.92974 DYNA INTERN> 74.78038 117.51424 0.00000 36.33116 35.17894 DYNA EXTERN> -170.98710 -1179.57819 0.00000 -149.73790 0.00000 DYNA PRESS> 0.00000 -206.61983 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 -997.76844 240.99082 -1238.75926 291.87027 DYNA PROP> 20.23950 -995.54076 247.54253 2.22768 608.54021 DYNA INTERN> 75.29916 127.76666 0.00000 34.69191 34.74679 DYNA EXTERN> -185.73254 -1170.37901 0.00000 -155.15222 0.00000 DYNA PRESS> 0.00000 -405.69348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76844 240.99082 -1238.75926 291.87027 DYNA PROP> 20.23950 -995.16117 247.54253 2.60727 608.54021 DYNA INTERN> 75.29916 127.76666 0.00000 34.69191 34.74679 DYNA EXTERN> -185.73254 -1170.37901 0.00000 -155.15222 0.00000 DYNA PRESS> 0.00000 -405.69348 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 -997.85881 252.57350 -1250.43231 305.89836 DYNA PROP> 20.16136 -995.51648 258.89437 2.34232 237.22624 DYNA INTERN> 71.93573 100.19801 0.00000 39.27674 39.32718 DYNA EXTERN> -172.64140 -1175.80577 0.00000 -152.72280 0.00000 DYNA PRESS> 0.00000 -158.15083 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 -997.01663 241.62528 -1238.64190 292.63868 DYNA PROP> 20.72379 -995.47888 248.70444 1.53775 -70.33015 DYNA INTERN> 74.87007 115.26228 0.00000 38.62670 37.51905 DYNA EXTERN> -167.41525 -1187.40861 0.00000 -150.09614 0.00000 DYNA PRESS> 0.00000 46.88677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.01663 241.62528 -1238.64190 292.63868 DYNA PROP> 20.72379 -993.42193 248.70444 3.59470 -70.33015 DYNA INTERN> 74.87007 115.26228 0.00000 38.62670 37.51905 DYNA EXTERN> -167.41525 -1187.40861 0.00000 -150.09614 0.00000 DYNA PRESS> 0.00000 46.88677 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 -997.43555 226.27571 -1223.71126 274.04842 DYNA PROP> 20.09716 -995.43525 233.02375 2.00029 106.22998 DYNA INTERN> 77.24971 123.71987 0.00000 36.58569 43.94647 DYNA EXTERN> -178.50391 -1175.43334 0.00000 -151.27575 0.00000 DYNA PRESS> 0.00000 -70.81999 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 -997.24738 243.21102 -1240.45840 294.55922 DYNA PROP> 20.90582 -995.45477 250.28726 1.79261 70.90151 DYNA INTERN> 80.81069 106.87057 0.00000 34.37600 35.78174 DYNA EXTERN> -172.47176 -1176.89979 0.00000 -148.92583 0.00000 DYNA PRESS> 0.00000 -47.26767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.67254 244.44359 -1242.11613 296.05201 AVER PROP> 20.46882 -995.46821 251.05516 2.20433 247.20160 AVER INTERN> 76.60623 111.32593 0.00000 37.40602 36.81824 AVER EXTERN> -176.02203 -1178.70300 0.00000 -149.54752 0.00000 AVER PRESS> 0.00000 -164.80107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1632.00000 0.37328 8.83504 9.06382 10.70035 FLUC PROP> 0.63729 0.08883 8.62664 0.39091 240.80571 FLUC INTERN> 6.45028 7.13979 0.00000 4.11145 4.37822 FLUC EXTERN> 5.43913 6.93256 0.00000 3.89552 0.00000 FLUC PRESS> 0.00000 160.53714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.52957800E-05 4.52957800E-05 E AT STEP 0 : -995.49088 -995.49088 CORR. COEFFICIENT : 0.14720318 0.14720318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24738 243.21102 -1240.45840 294.55922 DYNA PROP> 20.90582 -994.12197 250.28726 3.12540 70.90151 DYNA INTERN> 80.81069 106.87057 0.00000 34.37600 35.78174 DYNA EXTERN> -172.47176 -1176.89979 0.00000 -148.92583 0.00000 DYNA PRESS> 0.00000 -47.26767 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 -997.24410 231.79929 -1229.04339 280.73817 DYNA PROP> 20.96546 -995.49109 238.96033 1.75301 584.56307 DYNA INTERN> 74.88407 129.74759 0.00000 33.33919 38.23611 DYNA EXTERN> -179.37061 -1171.91427 0.00000 -153.96549 0.00000 DYNA PRESS> 0.00000 -389.70871 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 -998.15181 247.29826 -1245.45007 299.50938 DYNA PROP> 20.19168 -995.51280 253.39989 2.63900 -184.74430 DYNA INTERN> 73.49418 114.26865 0.00000 49.22952 32.31110 DYNA EXTERN> -178.59659 -1182.16409 0.00000 -153.99284 0.00000 DYNA PRESS> 0.00000 123.16286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15181 247.29826 -1245.45007 299.50938 DYNA PROP> 20.19168 -994.89504 253.39989 3.25677 -184.74430 DYNA INTERN> 73.49418 114.26865 0.00000 49.22952 32.31110 DYNA EXTERN> -178.59659 -1182.16409 0.00000 -153.99284 0.00000 DYNA PRESS> 0.00000 123.16286 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 -997.64178 255.90513 -1253.54690 309.93337 DYNA PROP> 20.30480 -995.44147 262.41459 2.20031 358.34337 DYNA INTERN> 72.19101 121.02486 0.00000 36.10993 35.15169 DYNA EXTERN> -180.28800 -1186.20875 0.00000 -151.52764 0.00000 DYNA PRESS> 0.00000 -238.89558 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 -998.09313 244.04744 -1242.14058 295.57223 DYNA PROP> 19.71225 -995.38434 250.07676 2.70879 481.89015 DYNA INTERN> 76.29997 120.57356 0.00000 40.70768 31.93308 DYNA EXTERN> -183.31428 -1176.90620 0.00000 -151.43440 0.00000 DYNA PRESS> 0.00000 -321.26010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.09313 244.04744 -1242.14058 295.57223 DYNA PROP> 19.71225 -993.88818 250.07676 4.20495 481.89015 DYNA INTERN> 76.29997 120.57356 0.00000 40.70768 31.93308 DYNA EXTERN> -183.31428 -1176.90620 0.00000 -151.43440 0.00000 DYNA PRESS> 0.00000 -321.26010 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 -997.84206 240.13061 -1237.97267 290.82845 DYNA PROP> 20.43604 -995.41647 246.54493 2.42559 763.85255 DYNA INTERN> 86.80608 115.46398 0.00000 39.13149 45.05052 DYNA EXTERN> -185.74080 -1187.87966 0.00000 -150.80429 0.00000 DYNA PRESS> 0.00000 -509.23504 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 -997.50522 233.08194 -1230.58716 282.29162 DYNA PROP> 20.61083 -995.40976 239.83207 2.09546 -101.59120 DYNA INTERN> 86.19431 113.43183 0.00000 40.71019 37.29304 DYNA EXTERN> -174.14928 -1183.29462 0.00000 -150.77263 0.00000 DYNA PRESS> 0.00000 67.72747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50522 233.08194 -1230.58716 282.29162 DYNA PROP> 20.61083 -993.71370 239.83207 3.79152 -101.59120 DYNA INTERN> 86.19431 113.43183 0.00000 40.71019 37.29304 DYNA EXTERN> -174.14928 -1183.29462 0.00000 -150.77263 0.00000 DYNA PRESS> 0.00000 67.72747 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 -997.58499 244.63745 -1242.22244 296.28680 DYNA PROP> 20.72081 -995.50368 251.54309 2.08131 695.30675 DYNA INTERN> 79.75672 115.56858 0.00000 42.65905 36.75318 DYNA EXTERN> -183.24615 -1179.92904 0.00000 -153.78477 0.00000 DYNA PRESS> 0.00000 -463.53784 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 -997.38818 240.72233 -1238.11051 291.54510 DYNA PROP> 21.22636 -995.56156 247.91477 1.82662 155.73504 DYNA INTERN> 82.53770 111.55493 0.00000 34.64924 41.02830 DYNA EXTERN> -166.73745 -1186.50167 0.00000 -154.64157 0.00000 DYNA PRESS> 0.00000 -103.82336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816800 1633.60000 -997.38818 240.72233 -1238.11051 291.54510 DYNA PROP> 21.22636 -994.78066 247.91477 2.60752 155.73504 DYNA INTERN> 82.53770 111.55493 0.00000 34.64924 41.02830 DYNA EXTERN> -166.73745 -1186.50167 0.00000 -154.64157 0.00000 DYNA PRESS> 0.00000 -103.82336 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 -997.54568 235.46923 -1233.01491 285.18293 DYNA PROP> 21.01492 -995.57793 242.55280 1.96776 257.27756 DYNA INTERN> 80.82067 119.80511 0.00000 35.43936 43.34676 DYNA EXTERN> -173.34858 -1185.95395 0.00000 -153.12428 0.00000 DYNA PRESS> 0.00000 -171.51838 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 -998.24170 257.41978 -1255.66148 311.76781 DYNA PROP> 20.20619 -995.66860 264.02845 2.57310 177.42628 DYNA INTERN> 68.80801 117.87041 0.00000 29.46500 35.14108 DYNA EXTERN> -179.36179 -1171.79297 0.00000 -155.79122 0.00000 DYNA PRESS> 0.00000 -118.28418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.69700 244.79551 -1242.49251 296.47823 AVER PROP> 20.53221 -995.48623 251.42584 2.21077 261.12469 AVER INTERN> 76.66108 112.43288 0.00000 40.08618 36.89293 AVER EXTERN> -176.04291 -1180.21831 0.00000 -152.30437 0.00000 AVER PRESS> 0.00000 -174.08313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1634.00000 0.34432 8.65388 8.85316 10.48093 FLUC PROP> 0.57335 0.07999 8.46997 0.35759 251.41624 FLUC INTERN> 5.77653 7.42053 0.00000 4.33857 4.05779 FLUC EXTERN> 6.05234 6.77567 0.00000 1.85283 0.00000 FLUC PRESS> 0.00000 167.61083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.93029842E-05 -8.93029842E-05 E AT STEP 0 : -995.44154 -995.44154 CORR. COEFFICIENT : -0.32227545 -0.32227545 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24170 257.41978 -1255.66148 311.76781 DYNA PROP> 20.20619 -994.76005 264.02845 3.48165 177.42628 DYNA INTERN> 68.80801 117.87041 0.00000 29.46500 35.14108 DYNA EXTERN> -179.36179 -1171.79297 0.00000 -155.79122 0.00000 DYNA PRESS> 0.00000 -118.28418 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 -998.38774 259.29262 -1257.68036 314.03606 DYNA PROP> 20.14071 -995.57094 265.66153 2.81680 426.84876 DYNA INTERN> 82.03749 96.13500 0.00000 42.68377 31.36114 DYNA EXTERN> -182.54743 -1173.11831 0.00000 -154.23201 0.00000 DYNA PRESS> 0.00000 -284.56584 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 -997.93397 240.40420 -1238.33817 291.15980 DYNA PROP> 20.67883 -995.55212 247.44253 2.38184 -46.32989 DYNA INTERN> 69.06745 128.51034 0.00000 39.37900 32.88273 DYNA EXTERN> -178.24684 -1179.20673 0.00000 -150.72414 0.00000 DYNA PRESS> 0.00000 30.88659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.93397 240.40420 -1238.33817 291.15980 DYNA PROP> 20.67883 -997.14472 247.44253 0.78925 -46.32989 DYNA INTERN> 69.06745 128.51034 0.00000 39.37900 32.88273 DYNA EXTERN> -178.24684 -1179.20673 0.00000 -150.72414 0.00000 DYNA PRESS> 0.00000 30.88659 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 -998.19029 247.03735 -1245.22764 299.19338 DYNA PROP> 20.61541 -995.46753 253.83573 2.72276 -414.51213 DYNA INTERN> 68.08167 111.87494 0.00000 49.82932 36.26420 DYNA EXTERN> -173.64800 -1191.32863 0.00000 -146.30114 0.00000 DYNA PRESS> 0.00000 276.34142 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 -998.02615 252.75865 -1250.78480 306.12260 DYNA PROP> 21.39586 -995.48738 259.81772 2.53877 -11.75915 DYNA INTERN> 71.12475 108.22161 0.00000 41.84540 37.74145 DYNA EXTERN> -175.36232 -1187.74125 0.00000 -146.61443 0.00000 DYNA PRESS> 0.00000 7.83943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02615 252.75865 -1250.78480 306.12260 DYNA PROP> 21.39586 -996.80131 259.81772 1.22484 -11.75915 DYNA INTERN> 71.12475 108.22161 0.00000 41.84540 37.74145 DYNA EXTERN> -175.36232 -1187.74125 0.00000 -146.61443 0.00000 DYNA PRESS> 0.00000 7.83943 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 -997.53798 240.57808 -1238.11606 291.37038 DYNA PROP> 21.57701 -995.57918 248.02915 1.95880 17.01026 DYNA INTERN> 78.15764 119.02349 0.00000 37.18464 41.99942 DYNA EXTERN> -177.38587 -1190.79747 0.00000 -146.29793 0.00000 DYNA PRESS> 0.00000 -11.34017 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 -997.61727 245.35839 -1242.97566 297.15995 DYNA PROP> 21.50086 -995.55742 252.66815 2.05986 401.73051 DYNA INTERN> 81.29565 102.32611 0.00000 50.37988 35.73967 DYNA EXTERN> -182.54813 -1181.45217 0.00000 -148.71668 0.00000 DYNA PRESS> 0.00000 -267.82034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61727 245.35839 -1242.97566 297.15995 DYNA PROP> 21.50086 -995.60667 252.66815 2.01060 401.73051 DYNA INTERN> 81.29565 102.32611 0.00000 50.37988 35.73967 DYNA EXTERN> -182.54813 -1181.45217 0.00000 -148.71668 0.00000 DYNA PRESS> 0.00000 -267.82034 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 -997.86389 248.54018 -1246.40407 301.01350 DYNA PROP> 21.05958 -995.46769 255.88242 2.39621 448.85765 DYNA INTERN> 77.03672 115.12188 0.00000 42.78050 40.97209 DYNA EXTERN> -189.02090 -1183.46312 0.00000 -149.83125 0.00000 DYNA PRESS> 0.00000 -299.23843 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 -998.18885 249.44288 -1247.63173 302.10678 DYNA PROP> 21.45557 -995.53252 256.49785 2.65633 406.91160 DYNA INTERN> 83.95227 105.82951 0.00000 40.15304 35.27922 DYNA EXTERN> -179.07555 -1187.76211 0.00000 -146.00812 0.00000 DYNA PRESS> 0.00000 -271.27440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817800 1635.60000 -998.18885 249.44288 -1247.63173 302.10678 DYNA PROP> 21.45557 -995.00122 256.49785 3.18763 406.91160 DYNA INTERN> 83.95227 105.82951 0.00000 40.15304 35.27922 DYNA EXTERN> -179.07555 -1187.76211 0.00000 -146.00812 0.00000 DYNA PRESS> 0.00000 -271.27440 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 -998.55572 251.69664 -1250.25236 304.83637 DYNA PROP> 20.82347 -995.52979 258.43300 3.02593 -122.81872 DYNA INTERN> 69.16536 101.95869 0.00000 42.45039 34.52231 DYNA EXTERN> -174.42047 -1176.31442 0.00000 -147.61421 0.00000 DYNA PRESS> 0.00000 81.87914 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 -998.15515 239.73849 -1237.89364 290.35354 DYNA PROP> 20.78694 -995.61780 246.80517 2.53735 280.85214 DYNA INTERN> 77.60670 116.13464 0.00000 39.31638 35.79313 DYNA EXTERN> -175.32374 -1181.63786 0.00000 -149.78290 0.00000 DYNA PRESS> 0.00000 -187.23476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.92772 246.18759 -1244.11531 298.16421 AVER PROP> 21.23410 -995.55070 253.32092 2.37702 248.52226 AVER INTERN> 78.86810 110.12357 0.00000 41.52793 36.44002 AVER EXTERN> -177.13366 -1184.88497 0.00000 -149.05630 0.00000 AVER PRESS> 0.00000 -165.68151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1636.00000 0.40356 8.48755 8.76070 10.27949 FLUC PROP> 0.65360 0.07208 8.22422 0.43899 257.54795 FLUC INTERN> 5.80581 6.76873 0.00000 4.44749 3.89533 FLUC EXTERN> 6.84300 6.89590 0.00000 2.87049 0.00000 FLUC PRESS> 0.00000 171.69863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.49223001E-05 6.49223001E-05 E AT STEP 0 : -995.58319 -995.58319 CORR. COEFFICIENT : 0.26001975 0.26001975 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15515 239.73849 -1237.89364 290.35354 DYNA PROP> 20.78694 -996.24466 246.80517 1.91048 280.85214 DYNA INTERN> 77.60670 116.13464 0.00000 39.31638 35.79313 DYNA EXTERN> -175.32374 -1181.63786 0.00000 -149.78290 0.00000 DYNA PRESS> 0.00000 -187.23476 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 -998.16673 240.67341 -1238.84014 291.48585 DYNA PROP> 20.73624 -995.64949 247.74847 2.51724 225.90347 DYNA INTERN> 77.26887 120.27222 0.00000 43.19111 27.60447 DYNA EXTERN> -184.31937 -1170.85820 0.00000 -151.99924 0.00000 DYNA PRESS> 0.00000 -150.60231 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 -997.82111 243.79748 -1241.61860 295.26949 DYNA PROP> 21.86127 -995.66856 251.23842 2.15255 129.33954 DYNA INTERN> 76.85942 115.56366 0.00000 35.58803 37.47105 DYNA EXTERN> -175.17714 -1181.39162 0.00000 -150.53199 0.00000 DYNA PRESS> 0.00000 -86.22636 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> 818200 1636.40000 -997.82111 243.79748 -1241.61860 295.26949 DYNA PROP> 21.86127 -996.11791 251.23842 1.70320 129.33954 DYNA INTERN> 76.85942 115.56366 0.00000 35.58803 37.47105 DYNA EXTERN> -175.17714 -1181.39162 0.00000 -150.53199 0.00000 DYNA PRESS> 0.00000 -86.22636 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 -997.92523 240.11630 -1238.04153 290.81112 DYNA PROP> 21.51332 -995.55325 247.40723 2.37198 366.32020 DYNA INTERN> 81.87615 108.99858 0.00000 39.45961 53.00594 DYNA EXTERN> -179.48991 -1188.80154 0.00000 -153.09037 0.00000 DYNA PRESS> 0.00000 -244.21347 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 -997.66641 238.52323 -1236.18965 288.88171 DYNA PROP> 21.84277 -995.54615 245.94358 2.12027 33.03632 DYNA INTERN> 75.79044 118.52306 0.00000 42.27896 37.68511 DYNA EXTERN> -166.53992 -1190.47283 0.00000 -153.45447 0.00000 DYNA PRESS> 0.00000 -22.02421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.66641 238.52323 -1236.18965 288.88171 DYNA PROP> 21.84277 -994.15466 245.94358 3.51175 33.03632 DYNA INTERN> 75.79044 118.52306 0.00000 42.27896 37.68511 DYNA EXTERN> -166.53992 -1190.47283 0.00000 -153.45447 0.00000 DYNA PRESS> 0.00000 -22.02421 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 -998.53608 261.68694 -1260.22302 316.93589 DYNA PROP> 20.22998 -995.32614 268.09311 3.20994 105.80947 DYNA INTERN> 76.61224 99.74198 0.00000 40.33632 32.51074 DYNA EXTERN> -174.99448 -1183.07935 0.00000 -151.35047 0.00000 DYNA PRESS> 0.00000 -70.53965 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 -998.15694 243.79943 -1241.95636 295.27185 DYNA PROP> 20.63022 -995.36092 250.45390 2.79601 481.63078 DYNA INTERN> 82.49898 103.74115 0.00000 40.59841 32.72914 DYNA EXTERN> -181.51228 -1165.36822 0.00000 -154.64354 0.00000 DYNA PRESS> 0.00000 -321.08718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15694 243.79943 -1241.95636 295.27185 DYNA PROP> 20.63022 -996.90692 250.45390 1.25001 481.63078 DYNA INTERN> 82.49898 103.74115 0.00000 40.59841 32.72914 DYNA EXTERN> -181.51228 -1165.36822 0.00000 -154.64354 0.00000 DYNA PRESS> 0.00000 -321.08718 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 -997.68657 251.38832 -1249.07490 304.46296 DYNA PROP> 21.39943 -995.50587 258.41997 2.18070 312.89661 DYNA INTERN> 78.90669 105.53601 0.00000 43.77091 34.22856 DYNA EXTERN> -178.04217 -1178.36716 0.00000 -155.10773 0.00000 DYNA PRESS> 0.00000 -208.59774 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 -997.97453 242.23195 -1240.20648 293.37344 DYNA PROP> 21.03554 -995.44969 248.83368 2.52484 47.20426 DYNA INTERN> 80.42956 100.60366 0.00000 36.20115 44.53868 DYNA EXTERN> -175.37013 -1175.18580 0.00000 -151.42361 0.00000 DYNA PRESS> 0.00000 -31.46951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97453 242.23195 -1240.20648 293.37344 DYNA PROP> 21.03554 -994.95702 248.83368 3.01750 47.20426 DYNA INTERN> 80.42956 100.60366 0.00000 36.20115 44.53868 DYNA EXTERN> -175.37013 -1175.18580 0.00000 -151.42361 0.00000 DYNA PRESS> 0.00000 -31.46951 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 -997.41252 242.74931 -1240.16183 294.00002 DYNA PROP> 21.37791 -995.46529 249.85908 1.94724 730.45744 DYNA INTERN> 80.04035 108.20756 0.00000 41.23116 35.99398 DYNA EXTERN> -178.29309 -1174.75680 0.00000 -152.58499 0.00000 DYNA PRESS> 0.00000 -486.97163 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 -997.47962 248.26619 -1245.74582 300.68166 DYNA PROP> 21.22759 -995.61102 255.30036 1.86860 17.61041 DYNA INTERN> 78.07004 112.83033 0.00000 34.92568 33.65437 DYNA EXTERN> -178.49494 -1173.56331 0.00000 -153.16798 0.00000 DYNA PRESS> 0.00000 -11.74028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.87214 244.24019 -1242.11233 295.80567 AVER PROP> 21.18383 -995.52394 251.28512 2.34820 253.42319 AVER INTERN> 78.62990 110.63881 0.00000 40.82171 35.81794 AVER EXTERN> -173.33877 -1182.04962 0.00000 -152.63230 0.00000 AVER PRESS> 0.00000 -168.94879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1638.00000 0.39373 8.52948 8.75793 10.33027 FLUC PROP> 0.67165 0.09027 8.31382 0.41468 225.23861 FLUC INTERN> 5.72981 7.04625 0.00000 3.86139 3.88461 FLUC EXTERN> 6.67374 6.03548 0.00000 1.59866 0.00000 FLUC PRESS> 0.00000 150.15907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95147201E-04 1.95147201E-04 E AT STEP 0 : -995.62161 -995.62161 CORR. COEFFICIENT : 0.62408202 0.62408202 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47962 248.26619 -1245.74582 300.68166 DYNA PROP> 21.22759 -995.27586 255.30036 2.20376 17.61041 DYNA INTERN> 78.07004 112.83033 0.00000 34.92568 33.65437 DYNA EXTERN> -178.49494 -1173.56331 0.00000 -153.16798 0.00000 DYNA PRESS> 0.00000 -11.74028 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 -997.57399 243.55073 -1241.12472 294.97064 DYNA PROP> 20.24241 -995.51879 250.31606 2.05520 396.55165 DYNA INTERN> 80.62451 105.82024 0.00000 35.31799 30.56803 DYNA EXTERN> -166.39054 -1177.97433 0.00000 -149.09063 0.00000 DYNA PRESS> 0.00000 -264.36776 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 -997.69294 247.32736 -1245.02030 299.54462 DYNA PROP> 20.38070 -995.42455 253.84097 2.26839 264.41103 DYNA INTERN> 77.41936 105.31814 0.00000 39.83018 36.54183 DYNA EXTERN> -173.51275 -1182.68464 0.00000 -147.93243 0.00000 DYNA PRESS> 0.00000 -176.27402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69294 247.32736 -1245.02030 299.54462 DYNA PROP> 20.38070 -996.33865 253.84097 1.35429 264.41103 DYNA INTERN> 77.41936 105.31814 0.00000 39.83018 36.54183 DYNA EXTERN> -173.51275 -1182.68464 0.00000 -147.93243 0.00000 DYNA PRESS> 0.00000 -176.27402 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 -997.90129 254.48955 -1252.39083 308.21893 DYNA PROP> 20.42192 -995.47153 260.87422 2.42976 240.84905 DYNA INTERN> 74.08008 109.61121 0.00000 45.04231 33.44607 DYNA EXTERN> -186.06809 -1178.36480 0.00000 -150.13760 0.00000 DYNA PRESS> 0.00000 -160.56603 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 -997.32831 259.36642 -1256.69473 314.12544 DYNA PROP> 21.15472 -995.49045 266.29579 1.83787 276.33023 DYNA INTERN> 83.61022 103.33704 0.00000 34.75455 34.69456 DYNA EXTERN> -183.89266 -1176.94399 0.00000 -152.25445 0.00000 DYNA PRESS> 0.00000 -184.22015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.32831 259.36642 -1256.69473 314.12544 DYNA PROP> 21.15472 -995.48960 266.29579 1.83871 276.33023 DYNA INTERN> 83.61022 103.33704 0.00000 34.75455 34.69456 DYNA EXTERN> -183.89266 -1176.94399 0.00000 -152.25445 0.00000 DYNA PRESS> 0.00000 -184.22015 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 -997.19745 229.20404 -1226.40149 277.59500 DYNA PROP> 21.69611 -995.44220 236.21100 1.75525 156.34185 DYNA INTERN> 83.49041 114.86489 0.00000 39.40706 36.58949 DYNA EXTERN> -172.12668 -1175.67696 0.00000 -152.94969 0.00000 DYNA PRESS> 0.00000 -104.22790 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 -997.80103 257.65719 -1255.45822 312.05535 DYNA PROP> 20.35896 -995.33309 264.08881 2.46794 267.96895 DYNA INTERN> 65.57692 92.52376 0.00000 47.98350 41.00299 DYNA EXTERN> -164.61806 -1185.69809 0.00000 -152.22924 0.00000 DYNA PRESS> 0.00000 -178.64597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80103 257.65719 -1255.45822 312.05535 DYNA PROP> 20.35896 -993.04451 264.08881 4.75652 267.96895 DYNA INTERN> 65.57692 92.52376 0.00000 47.98350 41.00299 DYNA EXTERN> -164.61806 -1185.69809 0.00000 -152.22924 0.00000 DYNA PRESS> 0.00000 -178.64597 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 -998.19934 248.45371 -1246.65305 300.90877 DYNA PROP> 19.46155 -995.38189 254.53392 2.81745 294.73501 DYNA INTERN> 70.70593 109.38525 0.00000 39.45570 33.83774 DYNA EXTERN> -165.51092 -1182.38057 0.00000 -152.14618 0.00000 DYNA PRESS> 0.00000 -196.49000 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 -997.56814 239.61231 -1237.18045 290.20072 DYNA PROP> 20.71084 -995.52999 246.30711 2.03815 582.57046 DYNA INTERN> 82.63556 99.76072 0.00000 49.58404 34.79700 DYNA EXTERN> -173.45502 -1177.08962 0.00000 -153.41312 0.00000 DYNA PRESS> 0.00000 -388.38031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56814 239.61231 -1237.18045 290.20072 DYNA PROP> 20.71084 -997.54045 246.30711 0.02769 582.57046 DYNA INTERN> 82.63556 99.76072 0.00000 49.58404 34.79700 DYNA EXTERN> -173.45502 -1177.08962 0.00000 -153.41312 0.00000 DYNA PRESS> 0.00000 -388.38031 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 -996.95915 229.18429 -1226.14344 277.57108 DYNA PROP> 21.38482 -995.40484 236.32248 1.55431 227.17295 DYNA INTERN> 76.04764 123.78541 0.00000 40.31961 35.66442 DYNA EXTERN> -175.35099 -1174.04607 0.00000 -152.56346 0.00000 DYNA PRESS> 0.00000 -151.44864 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 -997.65369 234.56714 -1232.22083 284.09039 DYNA PROP> 20.08846 -995.31656 240.94845 2.33713 142.45446 DYNA INTERN> 71.21198 112.42496 0.00000 47.61419 40.16112 DYNA EXTERN> -182.10379 -1170.28878 0.00000 -151.24051 0.00000 DYNA PRESS> 0.00000 -94.96964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.62747 244.46307 -1242.09054 296.07560 AVER PROP> 20.54466 -995.42810 251.06054 2.19938 257.59053 AVER INTERN> 75.72398 110.99502 0.00000 42.74678 35.92670 AVER EXTERN> -177.03386 -1178.89033 0.00000 -151.55884 0.00000 AVER PRESS> 0.00000 -171.72702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1640.00000 0.37475 8.91719 9.15462 10.79984 FLUC PROP> 0.64441 0.07073 8.70914 0.40077 239.33340 FLUC INTERN> 5.93772 7.12211 0.00000 5.22995 4.17296 FLUC EXTERN> 6.92578 7.77053 0.00000 1.82711 0.00000 FLUC PRESS> 0.00000 159.55560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54817958E-04 1.54817958E-04 E AT STEP 0 : -995.50558 -995.50558 CORR. COEFFICIENT : 0.63190419 0.63190419 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65369 234.56714 -1232.22083 284.09039 DYNA PROP> 20.08846 -995.83307 240.94845 1.82062 142.45446 DYNA INTERN> 71.21198 112.42496 0.00000 47.61419 40.16112 DYNA EXTERN> -182.10379 -1170.28878 0.00000 -151.24051 0.00000 DYNA PRESS> 0.00000 -94.96964 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 -997.75532 252.58108 -1250.33640 305.90754 DYNA PROP> 19.78657 -995.37593 258.75291 2.37939 53.18480 DYNA INTERN> 69.98244 112.71198 0.00000 41.46324 33.52313 DYNA EXTERN> -164.24455 -1193.98381 0.00000 -149.78883 0.00000 DYNA PRESS> 0.00000 -35.45653 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 -998.06643 245.33392 -1243.40036 297.13032 DYNA PROP> 19.55669 -995.24778 251.10191 2.81866 136.61074 DYNA INTERN> 69.35765 110.83441 0.00000 39.77050 37.67373 DYNA EXTERN> -170.96915 -1180.26230 0.00000 -149.80519 0.00000 DYNA PRESS> 0.00000 -91.07383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820200 1640.40000 -998.06643 245.33392 -1243.40036 297.13032 DYNA PROP> 19.55669 -993.28875 251.10191 4.77768 136.61074 DYNA INTERN> 69.35765 110.83441 0.00000 39.77050 37.67373 DYNA EXTERN> -170.96915 -1180.26230 0.00000 -149.80519 0.00000 DYNA PRESS> 0.00000 -91.07383 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 -998.02995 250.30736 -1248.33731 303.15377 DYNA PROP> 19.56702 -995.37585 256.08358 2.65410 7.35983 DYNA INTERN> 76.07677 106.57140 0.00000 37.61148 30.05954 DYNA EXTERN> -171.75011 -1170.40853 0.00000 -156.49785 0.00000 DYNA PRESS> 0.00000 -4.90655 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 -997.83057 246.15627 -1243.98685 298.12628 DYNA PROP> 19.47201 -995.40719 252.11008 2.42339 -19.74470 DYNA INTERN> 62.88636 116.27953 0.00000 38.51775 49.94146 DYNA EXTERN> -177.95358 -1179.96342 0.00000 -153.69494 0.00000 DYNA PRESS> 0.00000 13.16313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820400 1640.80000 -997.83057 246.15627 -1243.98685 298.12628 DYNA PROP> 19.47201 -997.99697 252.11008 -0.16639 -19.74470 DYNA INTERN> 62.88636 116.27953 0.00000 38.51775 49.94146 DYNA EXTERN> -177.95358 -1179.96342 0.00000 -153.69494 0.00000 DYNA PRESS> 0.00000 13.16313 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 -997.99361 248.11772 -1246.11133 300.50185 DYNA PROP> 19.97939 -995.50538 254.08295 2.48823 50.46015 DYNA INTERN> 71.21925 119.42487 0.00000 32.58354 35.15438 DYNA EXTERN> -168.92962 -1178.84549 0.00000 -156.71826 0.00000 DYNA PRESS> 0.00000 -33.64010 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 -997.59808 249.38344 -1246.98152 302.03479 DYNA PROP> 20.38440 -995.52598 255.73847 2.07210 670.69572 DYNA INTERN> 78.03042 96.28727 0.00000 38.64914 35.06860 DYNA EXTERN> -167.53628 -1168.65637 0.00000 -158.82428 0.00000 DYNA PRESS> 0.00000 -447.13048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59808 249.38344 -1246.98152 302.03479 DYNA PROP> 20.38440 -995.54979 255.73847 2.04829 670.69572 DYNA INTERN> 78.03042 96.28727 0.00000 38.64914 35.06860 DYNA EXTERN> -167.53628 -1168.65637 0.00000 -158.82428 0.00000 DYNA PRESS> 0.00000 -447.13048 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 -997.60143 244.92613 -1242.52756 296.63643 DYNA PROP> 20.68506 -995.51487 251.12894 2.08656 -18.07312 DYNA INTERN> 74.77077 109.54896 0.00000 37.57759 30.14947 DYNA EXTERN> -173.27537 -1165.13712 0.00000 -156.16186 0.00000 DYNA PRESS> 0.00000 12.04874 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 -998.54293 257.80324 -1256.34617 312.23223 DYNA PROP> 18.86467 -995.33209 263.21575 3.21085 277.49003 DYNA INTERN> 65.21885 108.07942 0.00000 35.19161 31.67145 DYNA EXTERN> -166.79249 -1178.82120 0.00000 -150.89382 0.00000 DYNA PRESS> 0.00000 -184.99335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54293 257.80324 -1256.34617 312.23223 DYNA PROP> 18.86467 -995.24232 263.21575 3.30061 277.49003 DYNA INTERN> 65.21885 108.07942 0.00000 35.19161 31.67145 DYNA EXTERN> -166.79249 -1178.82120 0.00000 -150.89382 0.00000 DYNA PRESS> 0.00000 -184.99335 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 -997.23145 234.82576 -1232.05721 284.40360 DYNA PROP> 20.74194 -995.45848 241.38947 1.77297 802.52499 DYNA INTERN> 79.36832 110.60489 0.00000 41.66725 40.58775 DYNA EXTERN> -182.29407 -1173.79503 0.00000 -148.19631 0.00000 DYNA PRESS> 0.00000 -535.01666 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 -997.10618 232.77180 -1229.87797 281.91600 DYNA PROP> 21.06055 -995.47188 239.60930 1.63430 -196.84220 DYNA INTERN> 71.76594 121.65757 0.00000 33.02472 33.28394 DYNA EXTERN> -153.24742 -1188.70709 0.00000 -147.65563 0.00000 DYNA PRESS> 0.00000 131.22813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.53932 243.57805 -1241.11737 295.00373 AVER PROP> 20.27153 -995.43003 249.90610 2.10929 233.81158 AVER INTERN> 74.97355 110.11995 0.00000 39.75233 35.58823 AVER EXTERN> -171.05675 -1177.47798 0.00000 -153.01670 0.00000 AVER PRESS> 0.00000 -155.87438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1642.00000 0.38786 8.80613 9.05702 10.66533 FLUC PROP> 0.65700 0.07686 8.57521 0.41946 290.23163 FLUC INTERN> 6.31575 7.69607 0.00000 4.76626 4.32243 FLUC EXTERN> 7.20818 7.92550 0.00000 3.52796 0.00000 FLUC PRESS> 0.00000 193.48775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.04751424E-05 -9.04751424E-05 E AT STEP 0 : -995.38475 -995.38475 CORR. COEFFICIENT : -0.33983137 -0.33983137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10618 232.77180 -1229.87797 281.91600 DYNA PROP> 21.06055 -994.29686 239.60930 2.80932 -196.84220 DYNA INTERN> 71.76594 121.65757 0.00000 33.02472 33.28394 DYNA EXTERN> -153.24742 -1188.70709 0.00000 -147.65563 0.00000 DYNA PRESS> 0.00000 131.22813 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 -997.50514 243.08592 -1240.59106 294.40770 DYNA PROP> 20.67074 -995.46988 249.55909 2.03526 127.30287 DYNA INTERN> 80.85194 100.31278 0.00000 41.97100 31.77945 DYNA EXTERN> -162.57245 -1181.90291 0.00000 -151.03088 0.00000 DYNA PRESS> 0.00000 -84.86858 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 -998.01278 265.93887 -1263.95164 322.08550 DYNA PROP> 19.80839 -995.52287 271.81997 2.48991 318.10555 DYNA INTERN> 72.89397 87.48120 0.00000 38.38189 38.31783 DYNA EXTERN> -175.23848 -1173.43124 0.00000 -152.35680 0.00000 DYNA PRESS> 0.00000 -212.07037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01278 265.93887 -1263.95164 322.08550 DYNA PROP> 19.80839 -996.09116 271.81997 1.92162 318.10555 DYNA INTERN> 72.89397 87.48120 0.00000 38.38189 38.31783 DYNA EXTERN> -175.23848 -1173.43124 0.00000 -152.35680 0.00000 DYNA PRESS> 0.00000 -212.07037 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 -997.34490 243.23851 -1240.58341 294.59250 DYNA PROP> 20.90734 -995.57380 249.81305 1.77111 213.09583 DYNA INTERN> 78.20337 113.96992 0.00000 29.77598 28.01423 DYNA EXTERN> -172.80514 -1162.76750 0.00000 -154.97428 0.00000 DYNA PRESS> 0.00000 -142.06389 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 -997.82121 250.88333 -1248.70454 303.85135 DYNA PROP> 19.96732 -995.37121 257.04525 2.44999 304.40022 DYNA INTERN> 71.04505 103.94018 0.00000 37.49490 33.45950 DYNA EXTERN> -169.14109 -1173.43191 0.00000 -152.07118 0.00000 DYNA PRESS> 0.00000 -202.93348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82121 250.88333 -1248.70454 303.85135 DYNA PROP> 19.96732 -994.63454 257.04525 3.18666 304.40022 DYNA INTERN> 71.04505 103.94018 0.00000 37.49490 33.45950 DYNA EXTERN> -169.14109 -1173.43191 0.00000 -152.07118 0.00000 DYNA PRESS> 0.00000 -202.93348 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 -997.47292 239.27362 -1236.74654 289.79053 DYNA PROP> 20.56281 -995.53206 245.78180 1.94086 402.56503 DYNA INTERN> 77.15284 110.61809 0.00000 35.75659 38.43217 DYNA EXTERN> -168.08871 -1179.47711 0.00000 -151.14040 0.00000 DYNA PRESS> 0.00000 -268.37669 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 -997.16001 232.95858 -1230.11859 282.14221 DYNA PROP> 21.64123 -995.56689 239.91738 1.59312 -102.01092 DYNA INTERN> 76.97361 110.55033 0.00000 34.13331 34.48808 DYNA EXTERN> -156.28795 -1179.67542 0.00000 -150.30055 0.00000 DYNA PRESS> 0.00000 68.00728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16001 232.95858 -1230.11859 282.14221 DYNA PROP> 21.64123 -996.21345 239.91738 0.94656 -102.01092 DYNA INTERN> 76.97361 110.55033 0.00000 34.13331 34.48808 DYNA EXTERN> -156.28795 -1179.67542 0.00000 -150.30055 0.00000 DYNA PRESS> 0.00000 68.00728 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 -997.54688 242.94366 -1240.49053 294.23540 DYNA PROP> 20.69480 -995.47615 249.52480 2.07072 -74.46408 DYNA INTERN> 83.65636 101.85092 0.00000 35.67773 31.02881 DYNA EXTERN> -159.37099 -1184.42491 0.00000 -148.90846 0.00000 DYNA PRESS> 0.00000 49.64272 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 -998.28561 249.62504 -1247.91065 302.32740 DYNA PROP> 19.33157 -995.47584 255.41782 2.80977 451.76573 DYNA INTERN> 66.13893 107.51898 0.00000 42.40861 35.11387 DYNA EXTERN> -175.58485 -1172.01766 0.00000 -151.48854 0.00000 DYNA PRESS> 0.00000 -301.17715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28561 249.62504 -1247.91065 302.32740 DYNA PROP> 19.33157 -995.78164 255.41782 2.50397 451.76573 DYNA INTERN> 66.13893 107.51898 0.00000 42.40861 35.11387 DYNA EXTERN> -175.58485 -1172.01766 0.00000 -151.48854 0.00000 DYNA PRESS> 0.00000 -301.17715 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 -997.72639 237.70926 -1235.43565 287.89589 DYNA PROP> 19.84168 -995.60635 244.07900 2.12004 -278.05833 DYNA INTERN> 66.47577 117.78018 0.00000 34.15903 39.72537 DYNA EXTERN> -161.08270 -1183.37066 0.00000 -149.12264 0.00000 DYNA PRESS> 0.00000 185.37222 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 -997.91711 239.50528 -1237.42239 290.07109 DYNA PROP> 19.63301 -995.65714 245.75344 2.25997 421.90407 DYNA INTERN> 71.65267 121.94353 0.00000 41.97492 31.23920 DYNA EXTERN> -176.90136 -1177.15735 0.00000 -150.17400 0.00000 DYNA PRESS> 0.00000 -281.26938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.62910 242.81021 -1240.43931 294.07378 AVER PROP> 20.32707 -995.49985 249.19702 2.12925 258.57156 AVER INTERN> 74.98291 109.06133 0.00000 37.69048 35.95337 AVER EXTERN> -167.82047 -1179.14784 0.00000 -151.15909 0.00000 AVER PRESS> 0.00000 -172.38104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1644.00000 0.34573 8.90158 9.10185 10.78093 FLUC PROP> 0.60808 0.07262 8.71629 0.36908 259.14399 FLUC INTERN> 5.85123 7.40256 0.00000 4.32160 4.50644 FLUC EXTERN> 6.78159 8.44060 0.00000 1.55326 0.00000 FLUC PRESS> 0.00000 172.76266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41068118E-04 -1.41068118E-04 E AT STEP 0 : -995.42924 -995.42924 CORR. COEFFICIENT : -0.56075355 -0.56075355 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.91711 239.50528 -1237.42239 290.07109 DYNA PROP> 19.63301 -995.76337 245.75344 2.15374 421.90407 DYNA INTERN> 71.65267 121.94353 0.00000 41.97492 31.23920 DYNA EXTERN> -176.90136 -1177.15735 0.00000 -150.17400 0.00000 DYNA PRESS> 0.00000 -281.26938 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 -998.01036 252.71659 -1250.72695 306.07165 DYNA PROP> 19.64340 -995.56570 258.79843 2.44466 -169.99022 DYNA INTERN> 62.61239 103.99894 0.00000 38.59626 37.12339 DYNA EXTERN> -161.76156 -1181.20106 0.00000 -150.09530 0.00000 DYNA PRESS> 0.00000 113.32681 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 -997.77191 229.64204 -1227.41395 278.12546 DYNA PROP> 20.37402 -995.60229 236.09346 2.16962 703.96560 DYNA INTERN> 77.46019 121.04984 0.00000 39.51699 40.23320 DYNA EXTERN> -161.28065 -1189.96555 0.00000 -154.42797 0.00000 DYNA PRESS> 0.00000 -469.31040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77191 229.64204 -1227.41395 278.12546 DYNA PROP> 20.37402 -996.73732 236.09346 1.03459 703.96560 DYNA INTERN> 77.46019 121.04984 0.00000 39.51699 40.23320 DYNA EXTERN> -161.28065 -1189.96555 0.00000 -154.42797 0.00000 DYNA PRESS> 0.00000 -469.31040 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 -998.48898 257.79361 -1256.28258 312.22056 DYNA PROP> 18.98275 -995.48721 263.37105 3.00177 643.33766 DYNA INTERN> 67.79798 95.84526 0.00000 46.72559 36.03046 DYNA EXTERN> -174.12302 -1175.44605 0.00000 -153.11280 0.00000 DYNA PRESS> 0.00000 -428.89178 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 -997.20757 247.86183 -1245.06940 300.19193 DYNA PROP> 20.54224 -995.54982 254.51190 1.65775 84.77624 DYNA INTERN> 66.21330 118.45803 0.00000 39.54713 35.20214 DYNA EXTERN> -175.80459 -1176.07488 0.00000 -152.61054 0.00000 DYNA PRESS> 0.00000 -56.51749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.20757 247.86183 -1245.06940 300.19193 DYNA PROP> 20.54224 -996.59296 254.51190 0.61462 84.77624 DYNA INTERN> 66.21330 118.45803 0.00000 39.54713 35.20214 DYNA EXTERN> -175.80459 -1176.07488 0.00000 -152.61054 0.00000 DYNA PRESS> 0.00000 -56.51749 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 -997.47431 250.60544 -1248.07974 303.51478 DYNA PROP> 20.08140 -995.34191 256.89482 2.13240 266.38212 DYNA INTERN> 73.67427 114.45145 0.00000 40.55548 32.93302 DYNA EXTERN> -172.89578 -1181.78455 0.00000 -155.01365 0.00000 DYNA PRESS> 0.00000 -177.58808 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 -997.09214 231.22979 -1228.32193 280.04843 DYNA PROP> 20.70884 -995.40886 237.79000 1.68328 -392.14645 DYNA INTERN> 74.17436 106.38919 0.00000 48.58554 37.33089 DYNA EXTERN> -160.41442 -1178.32841 0.00000 -156.05909 0.00000 DYNA PRESS> 0.00000 261.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822600 1645.20000 -997.09214 231.22979 -1228.32193 280.04843 DYNA PROP> 20.70884 -995.76493 237.79000 1.32720 -392.14645 DYNA INTERN> 74.17436 106.38919 0.00000 48.58554 37.33089 DYNA EXTERN> -160.41442 -1178.32841 0.00000 -156.05909 0.00000 DYNA PRESS> 0.00000 261.43097 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 -997.78182 244.98138 -1242.76320 296.70334 DYNA PROP> 19.64228 -995.38638 250.99395 2.39544 43.91387 DYNA INTERN> 75.91772 120.88450 0.00000 40.74723 27.96936 DYNA EXTERN> -166.56398 -1187.69140 0.00000 -154.02663 0.00000 DYNA PRESS> 0.00000 -29.27591 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 -997.57752 248.08964 -1245.66716 300.46783 DYNA PROP> 19.81101 -995.45497 254.15217 2.12255 282.88550 DYNA INTERN> 77.22305 102.59951 0.00000 40.39393 39.25252 DYNA EXTERN> -177.18592 -1174.83895 0.00000 -153.11131 0.00000 DYNA PRESS> 0.00000 -188.59034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.57752 248.08964 -1245.66716 300.46783 DYNA PROP> 19.81101 -993.66973 254.15217 3.90780 282.88550 DYNA INTERN> 77.22305 102.59951 0.00000 40.39393 39.25252 DYNA EXTERN> -177.18592 -1174.83895 0.00000 -153.11131 0.00000 DYNA PRESS> 0.00000 -188.59034 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 -997.97666 248.18196 -1246.15862 300.57964 DYNA PROP> 18.80482 -995.29383 253.65436 2.68283 124.03583 DYNA INTERN> 65.89958 107.94378 0.00000 36.86751 39.19865 DYNA EXTERN> -169.47216 -1179.64864 0.00000 -146.94735 0.00000 DYNA PRESS> 0.00000 -82.69055 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 -997.52938 240.65019 -1238.17957 291.45772 DYNA PROP> 19.28155 -995.36987 246.55057 2.15951 862.16883 DYNA INTERN> 68.42463 113.58868 0.00000 37.06032 41.63357 DYNA EXTERN> -183.48112 -1165.87886 0.00000 -149.52678 0.00000 DYNA PRESS> 0.00000 -574.77922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.55543 243.11954 -1240.67498 294.44842 AVER PROP> 20.03701 -995.46941 249.37795 2.08602 249.44196 AVER INTERN> 73.01938 108.99565 0.00000 40.94022 36.73502 AVER EXTERN> -170.45998 -1177.20775 0.00000 -152.69753 0.00000 AVER PRESS> 0.00000 -166.29464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1646.00000 0.39281 8.80239 9.02013 10.66080 FLUC PROP> 0.66728 0.10510 8.55473 0.40357 258.06399 FLUC INTERN> 5.76363 6.69327 0.00000 4.05007 3.85498 FLUC EXTERN> 8.21423 7.19027 0.00000 2.98172 0.00000 FLUC PRESS> 0.00000 172.04266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.73523684E-04 2.73523684E-04 E AT STEP 0 : -995.60631 -995.60631 CORR. COEFFICIENT : 0.75125799 0.75125799 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.52938 240.65019 -1238.17957 291.45772 DYNA PROP> 19.28155 -995.79468 246.55057 1.73470 862.16883 DYNA INTERN> 68.42463 113.58868 0.00000 37.06032 41.63357 DYNA EXTERN> -183.48112 -1165.87886 0.00000 -149.52678 0.00000 DYNA PRESS> 0.00000 -574.77922 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 -997.54280 257.77096 -1255.31376 312.19313 DYNA PROP> 19.38554 -995.25252 263.49217 2.29028 526.39995 DYNA INTERN> 69.04963 113.26759 0.00000 40.26139 33.99395 DYNA EXTERN> -189.33553 -1173.89759 0.00000 -148.65319 0.00000 DYNA PRESS> 0.00000 -350.93330 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 -997.25402 240.41666 -1237.67068 291.17489 DYNA PROP> 19.28531 -995.16239 246.28475 2.09163 67.26993 DYNA INTERN> 67.18238 112.39178 0.00000 46.27918 37.88254 DYNA EXTERN> -175.36850 -1181.28626 0.00000 -144.75181 0.00000 DYNA PRESS> 0.00000 -44.84662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.25402 240.41666 -1237.67068 291.17489 DYNA PROP> 19.28531 -997.09136 246.28475 0.16266 67.26993 DYNA INTERN> 67.18238 112.39178 0.00000 46.27918 37.88254 DYNA EXTERN> -175.36850 -1181.28626 0.00000 -144.75181 0.00000 DYNA PRESS> 0.00000 -44.84662 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 -996.85501 238.69476 -1235.54978 289.08946 DYNA PROP> 19.75021 -995.20631 244.64654 1.64870 263.27377 DYNA INTERN> 75.71080 109.86660 0.00000 49.57054 38.00240 DYNA EXTERN> -176.33429 -1182.67652 0.00000 -149.68929 0.00000 DYNA PRESS> 0.00000 -175.51585 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 -997.17414 238.91213 -1236.08626 289.35271 DYNA PROP> 19.35723 -995.26204 244.68501 1.91210 31.19674 DYNA INTERN> 67.50952 113.33194 0.00000 49.52616 36.15473 DYNA EXTERN> -171.58664 -1177.51063 0.00000 -153.51133 0.00000 DYNA PRESS> 0.00000 -20.79783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.17414 238.91213 -1236.08626 289.35271 DYNA PROP> 19.35723 -996.30522 244.68501 0.86891 31.19674 DYNA INTERN> 67.50952 113.33194 0.00000 49.52616 36.15473 DYNA EXTERN> -171.58664 -1177.51063 0.00000 -153.51133 0.00000 DYNA PRESS> 0.00000 -20.79783 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 -997.06765 242.60866 -1239.67631 293.82968 DYNA PROP> 19.88785 -995.29730 248.50317 1.77035 563.64289 DYNA INTERN> 74.77114 100.47428 0.00000 45.36246 39.29338 DYNA EXTERN> -167.65700 -1177.22055 0.00000 -154.70001 0.00000 DYNA PRESS> 0.00000 -375.76193 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 -997.58243 251.26506 -1248.84749 304.31366 DYNA PROP> 19.19588 -995.21949 256.67364 2.36294 590.43285 DYNA INTERN> 73.95024 119.35838 0.00000 38.40372 37.94475 DYNA EXTERN> -188.36194 -1176.24052 0.00000 -153.90213 0.00000 DYNA PRESS> 0.00000 -393.62190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.58243 251.26506 -1248.84749 304.31366 DYNA PROP> 19.19588 -995.28886 256.67364 2.29357 590.43285 DYNA INTERN> 73.95024 119.35838 0.00000 38.40372 37.94475 DYNA EXTERN> -188.36194 -1176.24052 0.00000 -153.90213 0.00000 DYNA PRESS> 0.00000 -393.62190 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 -998.02457 253.55071 -1251.57529 307.08188 DYNA PROP> 18.18644 -995.39450 258.72068 2.63007 435.92277 DYNA INTERN> 67.78253 108.54906 0.00000 33.65976 45.94491 DYNA EXTERN> -180.47500 -1168.35254 0.00000 -158.68400 0.00000 DYNA PRESS> 0.00000 -290.61518 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 -997.79063 239.62311 -1237.41374 290.21379 DYNA PROP> 18.82497 -995.36525 245.24459 2.42538 569.34013 DYNA INTERN> 66.36119 112.91009 0.00000 38.08960 42.45816 DYNA EXTERN> -168.61511 -1170.96656 0.00000 -157.65111 0.00000 DYNA PRESS> 0.00000 -379.56009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79063 239.62311 -1237.41374 290.21379 DYNA PROP> 18.82497 -995.75056 245.24459 2.04007 569.34013 DYNA INTERN> 66.36119 112.91009 0.00000 38.08960 42.45816 DYNA EXTERN> -168.61511 -1170.96656 0.00000 -157.65111 0.00000 DYNA PRESS> 0.00000 -379.56009 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 -997.31178 251.68160 -1248.99338 304.81815 DYNA PROP> 19.43535 -995.31010 257.79717 2.00168 164.46325 DYNA INTERN> 75.02557 103.63609 0.00000 36.71405 33.09695 DYNA EXTERN> -159.38297 -1187.68550 0.00000 -150.39758 0.00000 DYNA PRESS> 0.00000 -109.64217 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 -997.42705 249.27391 -1246.70096 301.90214 DYNA PROP> 19.43301 -995.11917 255.00677 2.30788 498.86327 DYNA INTERN> 69.91250 96.10169 0.00000 35.27230 49.77850 DYNA EXTERN> -165.50755 -1181.69210 0.00000 -150.56630 0.00000 DYNA PRESS> 0.00000 -332.57551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.24061 243.60905 -1240.84965 295.04127 AVER PROP> 19.48652 -995.27988 249.49043 1.96072 245.33204 AVER INTERN> 71.36923 110.88014 0.00000 42.28392 36.92820 AVER EXTERN> -175.07393 -1175.30374 0.00000 -151.93348 0.00000 AVER PRESS> 0.00000 -163.55469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1648.00000 0.30898 8.05164 8.23313 9.75155 FLUC PROP> 0.56200 0.09498 7.88003 0.31948 290.98847 FLUC INTERN> 5.49797 7.71978 0.00000 4.83988 4.28594 FLUC EXTERN> 7.77174 7.39623 0.00000 4.06612 0.00000 FLUC PRESS> 0.00000 193.99231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.83168761E-05 -5.83168761E-05 E AT STEP 0 : -995.25070 -995.25070 CORR. COEFFICIENT : -0.17723535 -0.17723535 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.42705 249.27391 -1246.70096 301.90214 DYNA PROP> 19.43301 -995.02935 255.00677 2.39769 498.86327 DYNA INTERN> 69.91250 96.10169 0.00000 35.27230 49.77850 DYNA EXTERN> -165.50755 -1181.69210 0.00000 -150.56630 0.00000 DYNA PRESS> 0.00000 -332.57551 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 -996.94733 243.92284 -1240.87017 295.42131 DYNA PROP> 20.85612 -995.18492 250.33618 1.76241 505.17240 DYNA INTERN> 82.82984 100.48181 0.00000 43.86774 32.51835 DYNA EXTERN> -177.57798 -1173.08694 0.00000 -149.90300 0.00000 DYNA PRESS> 0.00000 -336.78160 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 -997.23609 246.67634 -1243.91243 298.75615 DYNA PROP> 20.03115 -995.12087 252.71916 2.11522 532.71755 DYNA INTERN> 79.66060 97.62291 0.00000 39.93854 35.51243 DYNA EXTERN> -174.56916 -1171.70910 0.00000 -150.36864 0.00000 DYNA PRESS> 0.00000 -355.14503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.23609 246.67634 -1243.91243 298.75615 DYNA PROP> 20.03115 -991.86370 252.71916 5.37239 532.71755 DYNA INTERN> 79.66060 97.62291 0.00000 39.93854 35.51243 DYNA EXTERN> -174.56916 -1171.70910 0.00000 -150.36864 0.00000 DYNA PRESS> 0.00000 -355.14503 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 -997.33381 234.80428 -1232.13809 284.37759 DYNA PROP> 20.06999 -995.20100 240.96729 2.13281 364.86572 DYNA INTERN> 79.56154 108.44689 0.00000 42.20243 35.77320 DYNA EXTERN> -173.77016 -1172.12992 0.00000 -152.22206 0.00000 DYNA PRESS> 0.00000 -243.24381 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 -997.51913 246.11153 -1243.63066 298.07209 DYNA PROP> 19.92802 -995.27682 252.27842 2.24231 -68.74421 DYNA INTERN> 67.96376 108.01301 0.00000 40.35761 43.35478 DYNA EXTERN> -164.82418 -1184.51790 0.00000 -153.97774 0.00000 DYNA PRESS> 0.00000 45.82947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51913 246.11153 -1243.63066 298.07209 DYNA PROP> 19.92802 -994.79037 252.27842 2.72876 -68.74421 DYNA INTERN> 67.96376 108.01301 0.00000 40.35761 43.35478 DYNA EXTERN> -164.82418 -1184.51790 0.00000 -153.97774 0.00000 DYNA PRESS> 0.00000 45.82947 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 -998.16792 241.55042 -1239.71834 292.54802 DYNA PROP> 19.45743 -995.49120 247.25822 2.67673 509.27292 DYNA INTERN> 73.51577 102.04107 0.00000 51.32914 31.76709 DYNA EXTERN> -169.29436 -1172.94457 0.00000 -156.13248 0.00000 DYNA PRESS> 0.00000 -339.51528 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 -997.77914 245.78670 -1243.56583 297.67868 DYNA PROP> 19.69350 -995.41341 251.79239 2.36572 464.30209 DYNA INTERN> 76.48211 109.86722 0.00000 38.07278 37.15853 DYNA EXTERN> -177.86202 -1176.01864 0.00000 -151.26582 0.00000 DYNA PRESS> 0.00000 -309.53472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03541 OLD TEMPERATURE - 297.6787 NEW TEMPERATURE - 319.1329 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0795695 VELOCITY : 2.21963449E-13 1.17982145E-13 -1.19277585E-04 ANGULAR MOMENTUM : -205.20458 -401.52030 -3.51730616E-09 KINETIC ENERGY : 2.50196070E-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> 824600 1649.20000 -980.45949 263.10634 -1243.56583 318.65495 DYNA PROP> 19.69350 -978.45131 269.11583 2.00819 466.19249 DYNA INTERN> 76.48211 109.86722 0.00000 38.07278 37.15853 DYNA EXTERN> -177.86202 -1176.01864 0.00000 -151.26582 0.00000 DYNA PRESS> 0.00000 -310.79499 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 -979.58944 249.52347 -1229.11291 302.20438 DYNA PROP> 21.08266 -977.85724 256.52257 1.73219 237.58701 DYNA INTERN> 82.61435 120.46278 0.00000 40.29383 37.26238 DYNA EXTERN> -177.45982 -1179.38840 0.00000 -152.89801 0.00000 DYNA PRESS> 0.00000 -158.39134 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 -980.11531 250.38436 -1230.49967 303.24703 DYNA PROP> 20.51622 -977.81680 256.83684 2.29851 296.18074 DYNA INTERN> 83.49057 105.76214 0.00000 45.30775 36.13368 DYNA EXTERN> -168.20006 -1174.69457 0.00000 -158.29919 0.00000 DYNA PRESS> 0.00000 -197.45383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98277 OLD TEMPERATURE - 303.2470 NEW TEMPERATURE - 292.8878 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0634135 VELOCITY : 6.99615928E-15 2.59483876E-15 4.19774911E-03 ANGULAR MOMENTUM : -128.86471 -93.901811 -2.99172862E-10 KINETIC ENERGY : 3.09881582E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.75143 241.74823 -1230.49967 292.78759 DYNA PROP> 20.51622 -986.60171 248.19875 2.14972 295.16534 DYNA INTERN> 83.49057 105.76214 0.00000 45.30775 36.13368 DYNA EXTERN> -168.20006 -1174.69457 0.00000 -158.29919 0.00000 DYNA PRESS> 0.00000 -196.77689 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 -988.46672 252.83359 -1241.30031 306.21336 DYNA PROP> 20.82470 -986.40182 259.45402 2.06489 -88.89152 DYNA INTERN> 70.92495 121.81782 0.00000 37.54938 34.01961 DYNA EXTERN> -168.69361 -1184.65862 0.00000 -152.25985 0.00000 DYNA PRESS> 0.00000 59.26101 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 -988.54562 239.69538 -1228.24100 290.30133 DYNA PROP> 20.86804 -986.25033 246.23096 2.29529 19.60583 DYNA INTERN> 82.81624 110.67043 0.00000 39.61754 41.03981 DYNA EXTERN> -171.41496 -1182.86348 0.00000 -148.10658 0.00000 DYNA PRESS> 0.00000 -13.07056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.12275 244.48120 -1236.60395 296.09756 AVER PROP> 20.24515 -990.00559 250.83320 2.11716 246.72870 AVER INTERN> 75.50239 110.45926 0.00000 42.81396 37.14126 AVER EXTERN> -172.23522 -1177.56560 0.00000 -152.72001 0.00000 AVER PRESS> 0.00000 -164.48580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1650.00000 6.95388 9.46319 9.07381 11.46111 FLUC PROP> 0.73099 7.00579 9.33943 0.40403 268.25486 FLUC INTERN> 6.56814 6.84955 0.00000 4.18342 4.39191 FLUC EXTERN> 7.58256 7.17223 0.00000 2.68742 0.00000 FLUC PRESS> 0.00000 178.83657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67491424E-02 1.67491424E-02 E AT STEP 0 : -998.38853 -998.38853 CORR. COEFFICIENT : 0.69015163 0.69015163 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.54562 239.69538 -1228.24100 290.30133 DYNA PROP> 20.86804 -985.48149 246.23096 3.06414 19.60583 DYNA INTERN> 82.81624 110.67043 0.00000 39.61754 41.03981 DYNA EXTERN> -171.41496 -1182.86348 0.00000 -148.10658 0.00000 DYNA PRESS> 0.00000 -13.07056 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 -988.58622 240.26243 -1228.84865 290.98810 DYNA PROP> 21.18342 -986.31092 247.05257 2.27530 69.39443 DYNA INTERN> 75.90399 112.95101 0.00000 41.35522 36.60630 DYNA EXTERN> -159.01455 -1187.54471 0.00000 -149.10592 0.00000 DYNA PRESS> 0.00000 -46.26295 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 -989.04926 247.94508 -1236.99435 300.29276 DYNA PROP> 20.26196 -986.37244 254.30855 2.67682 358.89914 DYNA INTERN> 75.68058 114.13901 0.00000 37.93758 34.67411 DYNA EXTERN> -164.69839 -1181.93417 0.00000 -152.79307 0.00000 DYNA PRESS> 0.00000 -239.26610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.04926 247.94508 -1236.99435 300.29276 DYNA PROP> 20.26196 -986.43975 254.30855 2.60951 358.89914 DYNA INTERN> 75.68058 114.13901 0.00000 37.93758 34.67411 DYNA EXTERN> -164.69839 -1181.93417 0.00000 -152.79307 0.00000 DYNA PRESS> 0.00000 -239.26610 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 -988.67439 249.70989 -1238.38427 302.43016 DYNA PROP> 20.42218 -986.44023 256.46240 2.23416 64.97911 DYNA INTERN> 72.63095 112.53141 0.00000 36.83217 39.40913 DYNA EXTERN> -164.19506 -1181.47584 0.00000 -154.11705 0.00000 DYNA PRESS> 0.00000 -43.31941 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 -989.07669 252.92882 -1242.00551 306.32870 DYNA PROP> 20.37506 -986.50592 259.49129 2.57077 424.58466 DYNA INTERN> 79.50595 104.54223 0.00000 43.50432 41.35750 DYNA EXTERN> -171.95775 -1183.06079 0.00000 -155.89697 0.00000 DYNA PRESS> 0.00000 -283.05644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.07669 252.92882 -1242.00551 306.32870 DYNA PROP> 20.37506 -987.14951 259.49129 1.92718 424.58466 DYNA INTERN> 79.50595 104.54223 0.00000 43.50432 41.35750 DYNA EXTERN> -171.95775 -1183.06079 0.00000 -155.89697 0.00000 DYNA PRESS> 0.00000 -283.05644 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 -988.33125 236.78434 -1225.11559 286.77569 DYNA PROP> 21.87209 -986.64338 244.10813 1.68787 -15.21405 DYNA INTERN> 86.63640 105.51412 0.00000 45.47581 41.87265 DYNA EXTERN> -161.58314 -1186.89904 0.00000 -156.13240 0.00000 DYNA PRESS> 0.00000 10.14270 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 -988.68067 248.47535 -1237.15602 300.93498 DYNA PROP> 21.26764 -986.54928 255.47259 2.13139 577.67170 DYNA INTERN> 78.51166 114.77905 0.00000 42.90580 32.54685 DYNA EXTERN> -172.08547 -1176.96626 0.00000 -156.84766 0.00000 DYNA PRESS> 0.00000 -385.11447 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> 825600 1651.20000 -988.68067 248.47535 -1237.15602 300.93498 DYNA PROP> 21.26764 -985.78661 255.47259 2.89406 577.67170 DYNA INTERN> 78.51166 114.77905 0.00000 42.90580 32.54685 DYNA EXTERN> -172.08547 -1176.96626 0.00000 -156.84766 0.00000 DYNA PRESS> 0.00000 -385.11447 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 -988.44800 263.83393 -1252.28193 319.53616 DYNA PROP> 20.83995 -986.56652 271.07999 1.88147 -229.78094 DYNA INTERN> 67.94085 114.44975 0.00000 38.64211 37.46714 DYNA EXTERN> -163.51819 -1196.75225 0.00000 -150.51134 0.00000 DYNA PRESS> 0.00000 153.18729 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 -988.18318 237.01434 -1225.19752 287.05426 DYNA PROP> 22.27406 -986.43691 244.60879 1.74626 45.36888 DYNA INTERN> 83.40694 111.05334 0.00000 49.40233 41.63408 DYNA EXTERN> -171.60782 -1190.47230 0.00000 -148.61409 0.00000 DYNA PRESS> 0.00000 -30.24592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825800 1651.60000 -988.18318 237.01434 -1225.19752 287.05426 DYNA PROP> 22.27406 -983.53017 244.60879 4.65301 45.36888 DYNA INTERN> 83.40694 111.05334 0.00000 49.40233 41.63408 DYNA EXTERN> -171.60782 -1190.47230 0.00000 -148.61409 0.00000 DYNA PRESS> 0.00000 -30.24592 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 -989.33766 243.52977 -1232.86744 294.94526 DYNA PROP> 20.37183 -986.51170 250.08512 2.82596 83.61214 DYNA INTERN> 73.85817 114.31102 0.00000 42.58942 34.72225 DYNA EXTERN> -166.32428 -1181.51679 0.00000 -150.50722 0.00000 DYNA PRESS> 0.00000 -55.74143 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 -988.32574 244.40992 -1232.73566 296.01123 DYNA PROP> 21.90520 -986.42332 251.77408 1.90243 1061.48479 DYNA INTERN> 101.22980 101.15448 0.00000 33.03364 32.94111 DYNA EXTERN> -175.46068 -1176.76689 0.00000 -148.86712 0.00000 DYNA PRESS> 0.00000 -707.65652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.75158 246.15402 -1234.90561 298.12356 AVER PROP> 21.05914 -986.46243 253.02380 2.28916 261.34303 AVER INTERN> 79.71863 112.10344 0.00000 41.39596 36.54642 AVER EXTERN> -169.82611 -1182.28159 0.00000 -152.56236 0.00000 AVER PRESS> 0.00000 -174.22869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1652.00000 0.39606 9.05165 9.29033 10.96269 FLUC PROP> 0.64622 0.09884 8.84350 0.41732 248.84859 FLUC INTERN> 6.23738 7.16899 0.00000 4.38536 4.44556 FLUC EXTERN> 6.79342 6.82187 0.00000 2.94380 0.00000 FLUC PRESS> 0.00000 165.89906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67610691E-04 -1.67610691E-04 E AT STEP 0 : -986.37854 -986.37854 CORR. COEFFICIENT : -0.48952762 -0.48952762 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.32574 244.40992 -1232.73566 296.01123 DYNA PROP> 21.90520 -986.24154 251.77408 2.08420 1061.48479 DYNA INTERN> 101.22980 101.15448 0.00000 33.03364 32.94111 DYNA EXTERN> -175.46068 -1176.76689 0.00000 -148.86712 0.00000 DYNA PRESS> 0.00000 -707.65652 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 -988.50964 249.36034 -1237.86998 302.00681 DYNA PROP> 21.25898 -986.38650 256.45868 2.12314 325.73260 DYNA INTERN> 76.09814 120.28205 0.00000 31.16995 37.20191 DYNA EXTERN> -171.20261 -1183.86272 0.00000 -147.55672 0.00000 DYNA PRESS> 0.00000 -217.15507 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 -988.95337 256.41235 -1245.36573 310.54769 DYNA PROP> 20.36102 -986.41052 263.02103 2.54286 89.81765 DYNA INTERN> 76.34415 109.50707 0.00000 36.74406 34.50025 DYNA EXTERN> -167.99511 -1186.49774 0.00000 -147.96841 0.00000 DYNA PRESS> 0.00000 -59.87844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99264 OLD TEMPERATURE - 310.5477 NEW TEMPERATURE - 305.9952 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.7868943 VELOCITY : 2.46468646E-14 -1.90727151E-14 3.44906060E-03 ANGULAR MOMENTUM : -387.03580 -333.62954 -2.22871636E-11 KINETIC ENERGY : 2.09201339E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.23042 252.13530 -1245.36573 305.36764 DYNA PROP> 20.36102 -991.02840 258.74309 2.20202 89.37768 DYNA INTERN> 76.34415 109.50707 0.00000 36.74406 34.50025 DYNA EXTERN> -167.99511 -1186.49774 0.00000 -147.96841 0.00000 DYNA PRESS> 0.00000 -59.58512 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 -992.46498 247.51929 -1239.98427 299.77707 DYNA PROP> 21.56626 -990.80909 254.81357 1.65589 39.16460 DYNA INTERN> 87.53454 99.83000 0.00000 36.91917 39.56691 DYNA EXTERN> -169.06107 -1188.72954 0.00000 -146.04427 0.00000 DYNA PRESS> 0.00000 -26.10974 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 -992.87161 253.18370 -1246.05532 306.63739 DYNA PROP> 20.63011 -990.77295 260.03586 2.09866 274.36833 DYNA INTERN> 78.94654 109.05016 0.00000 37.68624 39.37310 DYNA EXTERN> -175.65658 -1185.58076 0.00000 -149.87402 0.00000 DYNA PRESS> 0.00000 -182.91222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99021 OLD TEMPERATURE - 306.6374 NEW TEMPERATURE - 300.6648 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.7971602 VELOCITY : -1.96133749E-14 -5.61884675E-15 -2.24914553E-03 ANGULAR MOMENTUM : 95.012852 114.60678 1.62899970E-10 KINETIC ENERGY : 8.89606449E-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> 826400 1652.80000 -997.85367 248.20165 -1246.05532 300.60349 DYNA PROP> 20.63011 -995.57114 255.05219 2.28253 273.72409 DYNA INTERN> 78.94654 109.05016 0.00000 37.68624 39.37310 DYNA EXTERN> -175.65658 -1185.58076 0.00000 -149.87402 0.00000 DYNA PRESS> 0.00000 -182.48273 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 -998.59985 245.30532 -1243.90517 297.09567 DYNA PROP> 19.64756 -995.87308 251.38830 2.72677 -91.00574 DYNA INTERN> 70.76202 126.34398 0.00000 41.47284 35.35018 DYNA EXTERN> -180.16254 -1186.38120 0.00000 -151.29045 0.00000 DYNA PRESS> 0.00000 60.67049 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 -997.57309 243.81780 -1241.39090 295.29410 DYNA PROP> 21.70193 -995.82535 250.95952 1.74774 303.24526 DYNA INTERN> 78.98289 101.79446 0.00000 43.57278 41.34923 DYNA EXTERN> -166.97171 -1190.93924 0.00000 -149.17931 0.00000 DYNA PRESS> 0.00000 -202.16351 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> 826600 1653.20000 -997.57309 243.81780 -1241.39090 295.29410 DYNA PROP> 21.70193 -993.94035 250.95952 3.63274 303.24526 DYNA INTERN> 78.98289 101.79446 0.00000 43.57278 41.34923 DYNA EXTERN> -166.97171 -1190.93924 0.00000 -149.17931 0.00000 DYNA PRESS> 0.00000 -202.16351 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 -998.19856 245.94475 -1244.14331 297.87011 DYNA PROP> 20.68725 -995.70436 252.39034 2.49421 173.58737 DYNA INTERN> 81.53538 114.71628 0.00000 37.90727 37.58937 DYNA EXTERN> -170.09010 -1196.86132 0.00000 -148.94020 0.00000 DYNA PRESS> 0.00000 -115.72492 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 -997.51524 231.55557 -1229.07081 280.44299 DYNA PROP> 21.27781 -995.82270 238.72835 1.69254 427.24294 DYNA INTERN> 84.96669 113.27127 0.00000 49.60173 33.78306 DYNA EXTERN> -174.26939 -1186.26921 0.00000 -150.15496 0.00000 DYNA PRESS> 0.00000 -284.82863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51524 231.55557 -1229.07081 280.44299 DYNA PROP> 21.27781 -997.46071 238.72835 0.05453 427.24294 DYNA INTERN> 84.96669 113.27127 0.00000 49.60173 33.78306 DYNA EXTERN> -174.26939 -1186.26921 0.00000 -150.15496 0.00000 DYNA PRESS> 0.00000 -284.82863 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 -998.75183 251.70058 -1250.45242 304.84115 DYNA PROP> 19.49937 -995.67117 257.79990 3.08066 638.69327 DYNA INTERN> 77.43727 107.14270 0.00000 30.62507 35.40039 DYNA EXTERN> -181.99518 -1164.45780 0.00000 -154.60487 0.00000 DYNA PRESS> 0.00000 -425.79552 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 -998.25265 263.54715 -1261.79980 319.18883 DYNA PROP> 20.95393 -995.70942 270.23540 2.54323 66.98838 DYNA INTERN> 78.86165 103.97487 0.00000 33.56521 26.04289 DYNA EXTERN> -168.35178 -1185.39793 0.00000 -150.49472 0.00000 DYNA PRESS> 0.00000 -44.65892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.14646 246.73653 -1241.88299 298.82905 AVER PROP> 20.91084 -992.89378 253.49042 2.25268 257.94696 AVER INTERN> 79.93337 110.76528 0.00000 38.45120 35.99773 AVER EXTERN> -173.64478 -1183.86378 0.00000 -149.52201 0.00000 AVER PRESS> 0.00000 -171.96464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1654.00000 3.78755 8.90504 8.98284 10.78513 FLUC PROP> 0.70001 3.79018 8.69463 0.43131 255.57773 FLUC INTERN> 6.23657 6.93450 0.00000 5.00574 4.36013 FLUC EXTERN> 6.65011 7.63541 0.00000 2.20850 0.00000 FLUC PRESS> 0.00000 170.38515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13828072E-02 -1.13828072E-02 E AT STEP 0 : -987.19669 -987.19669 CORR. COEFFICIENT : -0.86696029 -0.86696029 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25265 263.54715 -1261.79980 319.18883 DYNA PROP> 20.95393 -993.56686 270.23540 4.68580 66.98838 DYNA INTERN> 78.86165 103.97487 0.00000 33.56521 26.04289 DYNA EXTERN> -168.35178 -1185.39793 0.00000 -150.49472 0.00000 DYNA PRESS> 0.00000 -44.65892 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 -998.24899 255.00623 -1253.25522 308.84470 DYNA PROP> 20.63137 -995.56422 261.54059 2.68476 361.80565 DYNA INTERN> 81.55412 110.69881 0.00000 34.42944 35.29870 DYNA EXTERN> -180.20504 -1185.80234 0.00000 -149.22891 0.00000 DYNA PRESS> 0.00000 -241.20376 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 -997.92789 252.13595 -1250.06384 305.36842 DYNA PROP> 20.85536 -995.67659 259.04948 2.25131 358.92908 DYNA INTERN> 79.94596 109.80841 0.00000 39.13177 24.40025 DYNA EXTERN> -160.02433 -1193.78085 0.00000 -149.54504 0.00000 DYNA PRESS> 0.00000 -239.28605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92789 252.13595 -1250.06384 305.36842 DYNA PROP> 20.85536 -995.30239 259.04948 2.62551 358.92908 DYNA INTERN> 79.94596 109.80841 0.00000 39.13177 24.40025 DYNA EXTERN> -160.02433 -1193.78085 0.00000 -149.54504 0.00000 DYNA PRESS> 0.00000 -239.28605 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 -997.49614 253.99198 -1251.48812 307.61631 DYNA PROP> 21.24112 -995.63141 261.20034 1.86473 52.43985 DYNA INTERN> 78.15487 108.22228 0.00000 42.36508 33.74682 DYNA EXTERN> -174.62049 -1191.02739 0.00000 -148.32928 0.00000 DYNA PRESS> 0.00000 -34.95990 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 -998.44506 255.80160 -1254.24666 309.80799 DYNA PROP> 20.62334 -995.59216 262.18148 2.85290 312.13285 DYNA INTERN> 76.73250 119.16962 0.00000 39.38902 31.07094 DYNA EXTERN> -190.10952 -1183.59974 0.00000 -146.89947 0.00000 DYNA PRESS> 0.00000 -208.08857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99226 OLD TEMPERATURE - 309.8080 NEW TEMPERATURE - 305.0329 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6945315 VELOCITY : 5.66922584E-16 7.07924058E-15 -1.51046148E-03 ANGULAR MOMENTUM : 173.43590 333.60309 3.98264994E-11 KINETIC ENERGY : 4.01219581E-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> 827400 1654.80000 -1002.68341 251.56325 -1254.24666 304.67481 DYNA PROP> 20.62334 -1000.55094 257.94174 2.13248 311.56283 DYNA INTERN> 76.73250 119.16962 0.00000 39.38902 31.07094 DYNA EXTERN> -190.10952 -1183.59974 0.00000 -146.89947 0.00000 DYNA PRESS> 0.00000 -207.70855 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 -1001.87677 232.94514 -1234.82191 282.12593 DYNA PROP> 21.30741 -999.96255 239.91657 1.91422 275.22749 DYNA INTERN> 79.41763 109.35615 0.00000 52.23133 28.01053 DYNA EXTERN> -177.21634 -1180.87517 0.00000 -145.74603 0.00000 DYNA PRESS> 0.00000 -183.48500 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 -1001.71196 235.31399 -1237.02595 284.99492 DYNA PROP> 20.94355 -1000.05766 242.34909 1.65430 -272.79150 DYNA INTERN> 78.72420 120.32220 0.00000 31.65072 27.54801 DYNA EXTERN> -178.36077 -1167.89396 0.00000 -149.01635 0.00000 DYNA PRESS> 0.00000 181.86100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.71196 235.31399 -1237.02595 284.99492 DYNA PROP> 20.94355 -1000.84621 242.34909 0.86575 -272.79150 DYNA INTERN> 78.72420 120.32220 0.00000 31.65072 27.54801 DYNA EXTERN> -178.36077 -1167.89396 0.00000 -149.01635 0.00000 DYNA PRESS> 0.00000 181.86100 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 -1002.49368 252.63902 -1255.13270 305.97771 DYNA PROP> 20.18610 -1000.13714 259.14872 2.35654 20.92388 DYNA INTERN> 68.04258 109.51634 0.00000 41.58612 29.90855 DYNA EXTERN> -166.91720 -1185.19951 0.00000 -152.06959 0.00000 DYNA PRESS> 0.00000 -13.94925 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 -1002.03375 228.87421 -1230.90796 277.19553 DYNA PROP> 21.13107 -1000.24554 235.78251 1.78821 482.72852 DYNA INTERN> 78.15642 116.91542 0.00000 43.50707 38.10951 DYNA EXTERN> -173.22546 -1178.17102 0.00000 -156.19990 0.00000 DYNA PRESS> 0.00000 -321.81902 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> 827800 1655.60000 -1002.03375 228.87421 -1230.90796 277.19553 DYNA PROP> 21.13107 -998.26470 235.78251 3.76905 482.72852 DYNA INTERN> 78.15642 116.91542 0.00000 43.50707 38.10951 DYNA EXTERN> -173.22546 -1178.17102 0.00000 -156.19990 0.00000 DYNA PRESS> 0.00000 -321.81902 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 -1002.75705 248.31736 -1251.07441 300.74363 DYNA PROP> 20.45153 -1000.18333 254.73822 2.57372 101.69048 DYNA INTERN> 73.22679 106.74491 0.00000 44.20049 30.75571 DYNA EXTERN> -167.09816 -1181.97965 0.00000 -156.92451 0.00000 DYNA PRESS> 0.00000 -67.79365 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 -1002.89455 250.25373 -1253.14828 303.08882 DYNA PROP> 19.77062 -1000.12323 256.45316 2.77133 -80.25390 DYNA INTERN> 70.68186 113.25716 0.00000 41.05442 44.64921 DYNA EXTERN> -177.66858 -1192.84923 0.00000 -152.27312 0.00000 DYNA PRESS> 0.00000 53.50260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.57366 245.66944 -1246.24310 297.53667 AVER PROP> 20.79952 -998.33288 252.39347 2.24078 247.78074 AVER INTERN> 78.41839 114.14014 0.00000 40.11164 33.23057 AVER EXTERN> -177.53116 -1183.76749 0.00000 -150.84519 0.00000 AVER PRESS> 0.00000 -165.18716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1656.00000 2.18979 8.79217 8.60614 10.64843 FLUC PROP> 0.58940 2.19256 8.63530 0.36335 254.57325 FLUC INTERN> 6.11704 8.11500 0.00000 4.77033 4.65221 FLUC EXTERN> 8.10643 8.55441 0.00000 3.41361 0.00000 FLUC PRESS> 0.00000 169.71550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.55212439E-03 -6.55212439E-03 E AT STEP 0 : -995.05354 -995.05354 CORR. COEFFICIENT : -0.86266088 -0.86266088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.89455 250.25373 -1253.14828 303.08882 DYNA PROP> 19.77062 -1000.95126 256.45316 1.94329 -80.25390 DYNA INTERN> 70.68186 113.25716 0.00000 41.05442 44.64921 DYNA EXTERN> -177.66858 -1192.84923 0.00000 -152.27312 0.00000 DYNA PRESS> 0.00000 53.50260 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 -1002.85982 260.28271 -1263.14253 315.23518 DYNA PROP> 19.88620 -1000.02298 266.43310 2.83685 452.94996 DYNA INTERN> 72.36893 110.51244 0.00000 39.01161 28.25619 DYNA EXTERN> -172.69575 -1190.77858 0.00000 -149.81737 0.00000 DYNA PRESS> 0.00000 -301.96664 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 -1001.68157 230.45916 -1232.14073 279.11511 DYNA PROP> 21.59677 -1000.13809 237.60991 1.54347 453.96088 DYNA INTERN> 77.70702 117.97481 0.00000 34.67821 42.01614 DYNA EXTERN> -175.64266 -1176.89091 0.00000 -151.98333 0.00000 DYNA PRESS> 0.00000 -302.64059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.68157 230.45916 -1232.14073 279.11511 DYNA PROP> 21.59677 -1000.46992 237.60991 1.21165 453.96088 DYNA INTERN> 77.70702 117.97481 0.00000 34.67821 42.01614 DYNA EXTERN> -175.64266 -1176.89091 0.00000 -151.98333 0.00000 DYNA PRESS> 0.00000 -302.64059 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 -1001.97764 228.98129 -1230.95894 277.32522 DYNA PROP> 20.44678 -1000.04640 235.62344 1.93124 787.39586 DYNA INTERN> 88.81026 111.51957 0.00000 44.48297 39.98078 DYNA EXTERN> -183.21852 -1181.57646 0.00000 -150.95752 0.00000 DYNA PRESS> 0.00000 -524.93058 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 -1001.75509 230.46492 -1232.22001 279.12208 DYNA PROP> 20.95429 -1000.07880 237.30726 1.67629 165.65985 DYNA INTERN> 83.32575 110.74561 0.00000 37.25242 39.42836 DYNA EXTERN> -170.74201 -1186.26106 0.00000 -145.96908 0.00000 DYNA PRESS> 0.00000 -110.43990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.75509 230.46492 -1232.22001 279.12208 DYNA PROP> 20.95429 -999.08563 237.30726 2.66946 165.65985 DYNA INTERN> 83.32575 110.74561 0.00000 37.25242 39.42836 DYNA EXTERN> -170.74201 -1186.26106 0.00000 -145.96908 0.00000 DYNA PRESS> 0.00000 -110.43990 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 -1002.35123 245.07926 -1247.43049 296.82188 DYNA PROP> 19.90714 -1000.03028 251.46141 2.32096 159.22066 DYNA INTERN> 71.94689 117.86081 0.00000 39.02826 40.46621 DYNA EXTERN> -177.23779 -1191.18712 0.00000 -148.30774 0.00000 DYNA PRESS> 0.00000 -106.14711 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 -1002.28875 249.91124 -1252.19999 302.67403 DYNA PROP> 20.24379 -1000.15223 256.39591 2.13653 338.08730 DYNA INTERN> 79.36446 113.63977 0.00000 29.90309 36.43565 DYNA EXTERN> -181.83229 -1180.61168 0.00000 -149.09899 0.00000 DYNA PRESS> 0.00000 -225.39153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.28875 249.91124 -1252.19999 302.67403 DYNA PROP> 20.24379 -999.02711 256.39591 3.26164 338.08730 DYNA INTERN> 79.36446 113.63977 0.00000 29.90309 36.43565 DYNA EXTERN> -181.83229 -1180.61168 0.00000 -149.09899 0.00000 DYNA PRESS> 0.00000 -225.39153 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 -1002.34624 243.68144 -1246.02768 295.12896 DYNA PROP> 20.10756 -1000.17686 250.27268 2.16938 280.27090 DYNA INTERN> 72.37371 115.45004 0.00000 27.91374 39.75870 DYNA EXTERN> -174.05906 -1173.19630 0.00000 -154.26852 0.00000 DYNA PRESS> 0.00000 -186.84726 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 -1002.02660 229.44822 -1231.47482 277.89073 DYNA PROP> 20.73179 -1000.15643 236.24807 1.87017 463.75939 DYNA INTERN> 75.93943 116.41226 0.00000 40.08597 38.61391 DYNA EXTERN> -182.57692 -1165.71893 0.00000 -154.23053 0.00000 DYNA PRESS> 0.00000 -309.17293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.02660 229.44822 -1231.47482 277.89073 DYNA PROP> 20.73179 -998.22751 236.24807 3.79908 463.75939 DYNA INTERN> 75.93943 116.41226 0.00000 40.08597 38.61391 DYNA EXTERN> -182.57692 -1165.71893 0.00000 -154.23053 0.00000 DYNA PRESS> 0.00000 -309.17293 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 -1002.06086 230.99249 -1233.05335 279.76104 DYNA PROP> 21.19848 -1000.12235 237.70523 1.93850 449.73425 DYNA INTERN> 81.06969 108.45913 0.00000 42.47838 38.09058 DYNA EXTERN> -165.67905 -1182.41054 0.00000 -155.06155 0.00000 DYNA PRESS> 0.00000 -299.82284 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 -1001.92941 244.83003 -1246.75944 296.52003 DYNA PROP> 21.68298 -1000.16617 251.96764 1.76324 -70.68538 DYNA INTERN> 76.38397 118.93880 0.00000 35.71001 36.05731 DYNA EXTERN> -156.79160 -1206.13404 0.00000 -150.92387 0.00000 DYNA PRESS> 0.00000 47.12359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.27675 242.89323 -1245.16998 294.17433 AVER PROP> 20.45010 -1000.10075 249.42514 2.17599 250.60281 AVER INTERN> 76.33178 112.82907 0.00000 37.12392 36.08561 AVER EXTERN> -174.12830 -1182.56291 0.00000 -150.84915 0.00000 AVER PRESS> 0.00000 -167.06854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1658.00000 0.35977 9.16878 9.38092 11.10454 FLUC PROP> 0.63087 0.06318 8.97639 0.38820 263.95283 FLUC INTERN> 5.89584 7.49768 0.00000 4.44963 4.47719 FLUC EXTERN> 7.10926 7.78994 0.00000 2.60052 0.00000 FLUC PRESS> 0.00000 175.96855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.05150011E-05 -3.05150011E-05 E AT STEP 0 : -1000.0855 -1000.0855 CORR. COEFFICIENT : -0.13941532 -0.13941532 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.92941 244.83003 -1246.75944 296.52003 DYNA PROP> 21.68298 -1001.70779 251.96764 0.22162 -70.68538 DYNA INTERN> 76.38397 118.93880 0.00000 35.71001 36.05731 DYNA EXTERN> -156.79160 -1206.13404 0.00000 -150.92387 0.00000 DYNA PRESS> 0.00000 47.12359 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 -1001.76961 243.25499 -1245.02460 294.61247 DYNA PROP> 21.23687 -1000.15673 250.17935 1.61288 -7.37309 DYNA INTERN> 76.52041 109.97446 0.00000 38.53249 40.42016 DYNA EXTERN> -175.80202 -1181.24539 0.00000 -153.42472 0.00000 DYNA PRESS> 0.00000 4.91539 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 -1002.61410 242.36538 -1244.97948 293.53503 DYNA PROP> 19.81604 -1000.02363 248.55418 2.59047 -380.36383 DYNA INTERN> 67.72238 107.28384 0.00000 30.23182 39.11441 DYNA EXTERN> -162.88724 -1175.03179 0.00000 -151.41289 0.00000 DYNA PRESS> 0.00000 253.57588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.61410 242.36538 -1244.97948 293.53503 DYNA PROP> 19.81604 -998.34794 248.55418 4.26616 -380.36383 DYNA INTERN> 67.72238 107.28384 0.00000 30.23182 39.11441 DYNA EXTERN> -162.88724 -1175.03179 0.00000 -151.41289 0.00000 DYNA PRESS> 0.00000 253.57588 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 -1002.12719 245.83621 -1247.96340 297.73864 DYNA PROP> 20.11939 -1000.14771 252.40053 1.97948 175.76780 DYNA INTERN> 74.39093 110.75582 0.00000 32.59034 34.34547 DYNA EXTERN> -168.81811 -1179.35259 0.00000 -151.87525 0.00000 DYNA PRESS> 0.00000 -117.17853 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 -1002.12778 249.73942 -1251.86720 302.46592 DYNA PROP> 20.26379 -1000.03474 256.26368 2.09304 166.55017 DYNA INTERN> 75.54112 114.31816 0.00000 36.88626 36.34466 DYNA EXTERN> -184.37017 -1180.01570 0.00000 -150.57153 0.00000 DYNA PRESS> 0.00000 -111.03345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829400 1658.80000 -1002.12778 249.73942 -1251.86720 302.46592 DYNA PROP> 20.26379 -999.86337 256.26368 2.26441 166.55017 DYNA INTERN> 75.54112 114.31816 0.00000 36.88626 36.34466 DYNA EXTERN> -184.37017 -1180.01570 0.00000 -150.57153 0.00000 DYNA PRESS> 0.00000 -111.03345 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 -1002.18088 237.23538 -1239.41626 287.32196 DYNA PROP> 20.59521 -1000.09478 243.77895 2.08610 449.70513 DYNA INTERN> 72.85822 111.54466 0.00000 44.64930 38.99465 DYNA EXTERN> -169.53679 -1189.20874 0.00000 -148.71757 0.00000 DYNA PRESS> 0.00000 -299.80342 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 -1002.74890 253.27599 -1256.02489 306.74916 DYNA PROP> 19.87165 -1000.10456 259.37944 2.64435 246.76638 DYNA INTERN> 72.49609 112.00363 0.00000 36.55810 32.83607 DYNA EXTERN> -171.66820 -1188.82406 0.00000 -149.42652 0.00000 DYNA PRESS> 0.00000 -164.51092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.74890 253.27599 -1256.02489 306.74916 DYNA PROP> 19.87165 -1000.59195 259.37944 2.15696 246.76638 DYNA INTERN> 72.49609 112.00363 0.00000 36.55810 32.83607 DYNA EXTERN> -171.66820 -1188.82406 0.00000 -149.42652 0.00000 DYNA PRESS> 0.00000 -164.51092 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 -1002.13365 236.08813 -1238.22177 285.93249 DYNA PROP> 20.75997 -1000.09424 242.69982 2.03940 113.95991 DYNA INTERN> 85.18758 109.34262 0.00000 32.89544 28.26150 DYNA EXTERN> -162.55292 -1181.10590 0.00000 -150.25010 0.00000 DYNA PRESS> 0.00000 -75.97328 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 -1002.13142 240.44047 -1242.57189 291.20372 DYNA PROP> 21.02881 -999.98030 247.30892 2.15113 151.42601 DYNA INTERN> 73.98774 119.00498 0.00000 38.82214 34.76592 DYNA EXTERN> -176.34226 -1186.55857 0.00000 -146.25183 0.00000 DYNA PRESS> 0.00000 -100.95067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.13142 240.44047 -1242.57189 291.20372 DYNA PROP> 21.02881 -998.63340 247.30892 3.49802 151.42601 DYNA INTERN> 73.98774 119.00498 0.00000 38.82214 34.76592 DYNA EXTERN> -176.34226 -1186.55857 0.00000 -146.25183 0.00000 DYNA PRESS> 0.00000 -100.95067 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 -1002.14606 250.00731 -1252.15336 302.79037 DYNA PROP> 19.42421 -999.93080 256.28273 2.21526 -0.95621 DYNA INTERN> 75.64650 106.35218 0.00000 41.21207 42.23417 DYNA EXTERN> -178.35424 -1197.58167 0.00000 -141.66237 0.00000 DYNA PRESS> 0.00000 0.63747 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 -1001.48642 241.35575 -1242.84217 292.31225 DYNA PROP> 21.01252 -999.94488 248.35740 1.54154 491.40487 DYNA INTERN> 80.63898 122.53895 0.00000 33.56386 43.41141 DYNA EXTERN> -183.33842 -1195.09981 0.00000 -144.55715 0.00000 DYNA PRESS> 0.00000 -327.60325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.24125 242.79106 -1245.03231 294.05059 AVER PROP> 20.40319 -1000.06809 249.30900 2.17316 244.11968 AVER INTERN> 75.92692 112.59251 0.00000 39.52749 35.93959 AVER EXTERN> -174.46478 -1185.10135 0.00000 -149.45269 0.00000 AVER PRESS> 0.00000 -162.74645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1660.00000 0.33831 8.09089 8.28583 9.79908 FLUC PROP> 0.58581 0.08519 7.90076 0.35618 270.32986 FLUC INTERN> 5.96704 6.70088 0.00000 4.02777 4.16390 FLUC EXTERN> 8.11753 8.52276 0.00000 3.64171 0.00000 FLUC PRESS> 0.00000 180.21990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.04024986E-04 2.04024986E-04 E AT STEP 0 : -1000.1702 -1000.1702 CORR. COEFFICIENT : 0.69132160 0.69132160 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.48642 241.35575 -1242.84217 292.31225 DYNA PROP> 21.01252 -999.45899 248.35740 2.02742 491.40487 DYNA INTERN> 80.63898 122.53895 0.00000 33.56386 43.41141 DYNA EXTERN> -183.33842 -1195.09981 0.00000 -144.55715 0.00000 DYNA PRESS> 0.00000 -327.60325 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 -1002.40746 251.52998 -1253.93744 304.63452 DYNA PROP> 19.87588 -999.96295 257.47136 2.44451 306.57451 DYNA INTERN> 80.23995 97.36438 0.00000 41.20415 38.80563 DYNA EXTERN> -183.87820 -1178.25812 0.00000 -149.41524 0.00000 DYNA PRESS> 0.00000 -204.38301 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 -1003.04614 262.93942 -1265.98555 318.45279 DYNA PROP> 18.81229 -999.78447 268.48808 3.26166 499.39073 DYNA INTERN> 71.13953 98.30091 0.00000 35.44602 29.27965 DYNA EXTERN> -181.14304 -1170.10165 0.00000 -148.90697 0.00000 DYNA PRESS> 0.00000 -332.92715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.04614 262.93942 -1265.98555 318.45279 DYNA PROP> 18.81229 -1002.52432 268.48808 0.52182 499.39073 DYNA INTERN> 71.13953 98.30091 0.00000 35.44602 29.27965 DYNA EXTERN> -181.14304 -1170.10165 0.00000 -148.90697 0.00000 DYNA PRESS> 0.00000 -332.92715 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 -1001.02980 231.34347 -1232.37327 280.18611 DYNA PROP> 22.26047 -999.88117 238.93921 1.14863 600.79419 DYNA INTERN> 86.70316 127.05281 0.00000 35.01412 31.72001 DYNA EXTERN> -185.66070 -1179.11038 0.00000 -148.09229 0.00000 DYNA PRESS> 0.00000 -400.52946 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 -1001.69886 236.24879 -1237.94764 286.12707 DYNA PROP> 21.10847 -999.79205 243.19088 1.90681 257.63490 DYNA INTERN> 81.45342 112.54559 0.00000 33.19807 42.57871 DYNA EXTERN> -170.68698 -1187.30455 0.00000 -149.73190 0.00000 DYNA PRESS> 0.00000 -171.75660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.69886 236.24879 -1237.94764 286.12707 DYNA PROP> 21.10847 -997.17056 243.19088 4.52829 257.63490 DYNA INTERN> 81.45342 112.54559 0.00000 33.19807 42.57871 DYNA EXTERN> -170.68698 -1187.30455 0.00000 -149.73190 0.00000 DYNA PRESS> 0.00000 -171.75660 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 -1002.54411 252.54171 -1255.08582 305.85986 DYNA PROP> 19.97549 -999.79894 258.80221 2.74517 38.80682 DYNA INTERN> 79.34178 110.53184 0.00000 37.24989 30.91243 DYNA EXTERN> -173.27932 -1191.85274 0.00000 -147.98970 0.00000 DYNA PRESS> 0.00000 -25.87122 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 -1002.83745 255.69605 -1258.53350 309.68016 DYNA PROP> 19.52230 -999.83534 261.57852 3.00212 -29.61076 DYNA INTERN> 65.56659 101.71538 0.00000 43.39261 34.94158 DYNA EXTERN> -174.63392 -1178.99027 0.00000 -150.52547 0.00000 DYNA PRESS> 0.00000 19.74051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.83745 255.69605 -1258.53350 309.68016 DYNA PROP> 19.52230 -999.74887 261.57852 3.08858 -29.61076 DYNA INTERN> 65.56659 101.71538 0.00000 43.39261 34.94158 DYNA EXTERN> -174.63392 -1178.99027 0.00000 -150.52547 0.00000 DYNA PRESS> 0.00000 19.74051 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 -1002.08780 229.57560 -1231.66341 278.04500 DYNA PROP> 21.03816 -999.97982 236.40889 2.10798 416.49798 DYNA INTERN> 75.20690 118.05986 0.00000 36.97506 38.23719 DYNA EXTERN> -171.95027 -1177.09539 0.00000 -151.09676 0.00000 DYNA PRESS> 0.00000 -277.66532 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 -1002.06398 244.31301 -1246.37699 295.89387 DYNA PROP> 20.87397 -999.88342 251.06734 2.18056 219.73860 DYNA INTERN> 79.44904 119.96529 0.00000 36.59262 32.19446 DYNA EXTERN> -182.35678 -1185.18630 0.00000 -147.03532 0.00000 DYNA PRESS> 0.00000 -146.49240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.06398 244.31301 -1246.37699 295.89387 DYNA PROP> 20.87397 -999.52983 251.06734 2.53415 219.73860 DYNA INTERN> 79.44904 119.96529 0.00000 36.59262 32.19446 DYNA EXTERN> -182.35678 -1185.18630 0.00000 -147.03532 0.00000 DYNA PRESS> 0.00000 -146.49240 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 -1002.57476 238.86426 -1241.43902 289.29473 DYNA PROP> 19.64223 -999.77452 245.09465 2.80025 215.55120 DYNA INTERN> 71.64616 109.58019 0.00000 43.65125 42.99211 DYNA EXTERN> -169.56570 -1194.04365 0.00000 -145.69938 0.00000 DYNA PRESS> 0.00000 -143.70080 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 -1000.96016 236.03377 -1236.99392 285.86665 DYNA PROP> 22.49293 -999.95093 243.91131 1.00923 5.27064 DYNA INTERN> 86.77553 105.90514 0.00000 32.72136 39.10109 DYNA EXTERN> -170.68980 -1185.47354 0.00000 -145.33370 0.00000 DYNA PRESS> 0.00000 -3.51376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.08742 241.83470 -1243.92212 292.89231 AVER PROP> 20.67861 -999.87379 248.47639 2.21363 246.04734 AVER INTERN> 77.52798 109.23177 0.00000 38.40733 37.30732 AVER EXTERN> -177.49471 -1180.51585 0.00000 -148.38597 0.00000 AVER PRESS> 0.00000 -164.03156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1662.00000 0.40586 8.60670 8.86219 10.42380 FLUC PROP> 0.70652 0.07305 8.34615 0.43894 237.96456 FLUC INTERN> 6.02517 7.38381 0.00000 4.75211 4.49089 FLUC EXTERN> 6.33885 7.61942 0.00000 1.78145 0.00000 FLUC PRESS> 0.00000 158.64304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.82932218E-05 -3.82932218E-05 E AT STEP 0 : -999.85463 -999.85463 CORR. COEFFICIENT : -0.15132612 -0.15132612 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.96016 236.03377 -1236.99392 285.86665 DYNA PROP> 22.49293 -998.03279 243.91131 2.92736 5.27064 DYNA INTERN> 86.77553 105.90514 0.00000 32.72136 39.10109 DYNA EXTERN> -170.68980 -1185.47354 0.00000 -145.33370 0.00000 DYNA PRESS> 0.00000 -3.51376 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 -1002.20692 246.82331 -1249.03024 298.93415 DYNA PROP> 20.50582 -999.81838 253.39878 2.38854 728.57900 DYNA INTERN> 72.14014 118.03966 0.00000 39.38230 40.85118 DYNA EXTERN> -185.96973 -1187.86966 0.00000 -145.60413 0.00000 DYNA PRESS> 0.00000 -485.71934 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 -1002.03337 239.50484 -1241.53821 290.07056 DYNA PROP> 20.88425 -999.82294 246.23835 2.21044 234.66680 DYNA INTERN> 78.58782 109.47526 0.00000 44.18468 41.27930 DYNA EXTERN> -169.47262 -1198.90188 0.00000 -146.69079 0.00000 DYNA PRESS> 0.00000 -156.44453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.03337 239.50484 -1241.53821 290.07056 DYNA PROP> 20.88425 -999.24263 246.23835 2.79074 234.66680 DYNA INTERN> 78.58782 109.47526 0.00000 44.18468 41.27930 DYNA EXTERN> -169.47262 -1198.90188 0.00000 -146.69079 0.00000 DYNA PRESS> 0.00000 -156.44453 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 -1001.74228 240.22205 -1241.96433 290.93919 DYNA PROP> 21.61161 -999.72829 247.24056 2.01400 374.11473 DYNA INTERN> 89.54964 112.15507 0.00000 42.77307 31.73290 DYNA EXTERN> -180.59469 -1191.78257 0.00000 -145.79776 0.00000 DYNA PRESS> 0.00000 -249.40982 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 -1002.51152 253.19237 -1255.70389 306.64789 DYNA PROP> 20.28075 -999.92772 259.65986 2.58380 316.72557 DYNA INTERN> 77.29080 113.61578 0.00000 37.76744 27.81362 DYNA EXTERN> -182.60301 -1171.81389 0.00000 -157.77463 0.00000 DYNA PRESS> 0.00000 -211.15038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.51152 253.19237 -1255.70389 306.64789 DYNA PROP> 20.28075 -999.79662 259.65986 2.71490 316.72557 DYNA INTERN> 77.29080 113.61578 0.00000 37.76744 27.81362 DYNA EXTERN> -182.60301 -1171.81389 0.00000 -157.77463 0.00000 DYNA PRESS> 0.00000 -211.15038 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 -1001.86095 234.05595 -1235.91690 283.47127 DYNA PROP> 21.73611 -1000.04676 241.31274 1.81419 385.78716 DYNA INTERN> 92.56983 116.81874 0.00000 28.53821 37.52844 DYNA EXTERN> -173.96027 -1178.67679 0.00000 -158.73507 0.00000 DYNA PRESS> 0.00000 -257.19144 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 -1002.08553 241.94890 -1244.03443 293.03062 DYNA PROP> 21.22434 -1000.15387 249.14369 1.93166 238.20182 DYNA INTERN> 82.20814 106.00448 0.00000 33.25322 42.25307 DYNA EXTERN> -172.26889 -1176.17354 0.00000 -159.31091 0.00000 DYNA PRESS> 0.00000 -158.80121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.08553 241.94890 -1244.03443 293.03062 DYNA PROP> 21.22434 -1001.90827 249.14369 0.17726 238.20182 DYNA INTERN> 82.20814 106.00448 0.00000 33.25322 42.25307 DYNA EXTERN> -172.26889 -1176.17354 0.00000 -159.31091 0.00000 DYNA PRESS> 0.00000 -158.80121 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 -1002.75003 236.11083 -1238.86086 285.95998 DYNA PROP> 20.63645 -1000.09525 242.45378 2.65478 11.61676 DYNA INTERN> 75.87764 115.31186 0.00000 35.93955 28.67640 DYNA EXTERN> -162.67727 -1172.62244 0.00000 -159.36659 0.00000 DYNA PRESS> 0.00000 -7.74451 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 -1002.91435 248.36914 -1251.28349 300.80634 DYNA PROP> 20.06319 -999.88548 254.42212 3.02888 196.73679 DYNA INTERN> 67.76415 104.34828 0.00000 34.04106 38.74281 DYNA EXTERN> -161.98761 -1181.87257 0.00000 -152.31962 0.00000 DYNA PRESS> 0.00000 -131.15786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04383 OLD TEMPERATURE - 300.8063 NEW TEMPERATURE - 327.7532 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9201715 VELOCITY : -3.76471949E-14 2.77345094E-14 4.80504468E-03 ANGULAR MOMENTUM : 8.2940278 -791.28296 4.73599250E-10 KINETIC ENERGY : 4.06029577E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.27678 269.00671 -1251.28349 325.80104 DYNA PROP> 20.06319 -980.25419 275.06978 2.02259 199.91483 DYNA INTERN> 67.76415 104.34828 0.00000 34.04106 38.74281 DYNA EXTERN> -161.98761 -1181.87257 0.00000 -152.31962 0.00000 DYNA PRESS> 0.00000 -133.27655 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 -980.91696 242.32022 -1223.23718 293.48034 DYNA PROP> 22.31717 -978.88257 249.76333 2.03438 179.15869 DYNA INTERN> 91.83662 117.59910 0.00000 32.46455 32.97703 DYNA EXTERN> -166.53504 -1181.17945 0.00000 -150.39998 0.00000 DYNA PRESS> 0.00000 -119.43913 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 -981.25554 252.99337 -1234.24890 306.40687 DYNA PROP> 20.90312 -978.88093 260.00672 2.37461 210.74468 DYNA INTERN> 77.90479 118.41541 0.00000 38.17674 35.97092 DYNA EXTERN> -177.65577 -1174.09682 0.00000 -152.96418 0.00000 DYNA PRESS> 0.00000 -140.49645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.00025 244.01013 -1242.01038 295.52703 AVER PROP> 20.98673 -995.72806 250.82641 2.27219 250.40145 AVER INTERN> 80.01383 111.32159 0.00000 38.55885 36.05222 AVER EXTERN> -173.56481 -1182.14003 0.00000 -152.25202 0.00000 AVER PRESS> 0.00000 -166.93430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1664.00000 8.41037 9.07689 10.76089 10.99326 FLUC PROP> 0.64211 8.44770 8.91177 0.37222 246.63102 FLUC INTERN> 6.64461 7.52771 0.00000 4.55621 4.15262 FLUC EXTERN> 7.67392 8.78057 0.00000 5.49834 0.00000 FLUC PRESS> 0.00000 164.42068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00371587E-02 2.00371587E-02 E AT STEP 0 : -1005.7567 -1005.7567 CORR. COEFFICIENT : 0.68471003 0.68471003 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.25554 252.99337 -1234.24890 306.40687 DYNA PROP> 20.90312 -980.06520 260.00672 1.19034 210.74468 DYNA INTERN> 77.90479 118.41541 0.00000 38.17674 35.97092 DYNA EXTERN> -177.65577 -1174.09682 0.00000 -152.96418 0.00000 DYNA PRESS> 0.00000 -140.49645 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 -981.50925 245.75922 -1227.26847 297.64541 DYNA PROP> 21.05875 -978.86015 252.60639 2.64910 -128.08226 DYNA INTERN> 79.41030 124.90791 0.00000 33.48169 38.43520 DYNA EXTERN> -169.09479 -1180.23774 0.00000 -154.17103 0.00000 DYNA PRESS> 0.00000 85.38818 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 -981.39353 242.40063 -1223.79416 293.57772 DYNA PROP> 21.58797 -978.87118 249.48730 2.52235 457.25713 DYNA INTERN> 99.51591 104.86258 0.00000 44.72618 27.64707 DYNA EXTERN> -168.19293 -1176.79299 0.00000 -155.55997 0.00000 DYNA PRESS> 0.00000 -304.83808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.39353 242.40063 -1223.79416 293.57772 DYNA PROP> 21.58797 -978.41020 249.48730 2.98333 457.25713 DYNA INTERN> 99.51591 104.86258 0.00000 44.72618 27.64707 DYNA EXTERN> -168.19293 -1176.79299 0.00000 -155.55997 0.00000 DYNA PRESS> 0.00000 -304.83808 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 -981.10919 249.37305 -1230.48223 302.02221 DYNA PROP> 22.28565 -978.88225 256.58116 2.22694 249.80756 DYNA INTERN> 89.87988 108.39428 0.00000 40.47801 31.19850 DYNA EXTERN> -173.51026 -1172.86097 0.00000 -154.06167 0.00000 DYNA PRESS> 0.00000 -166.53838 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 -981.45935 249.67868 -1231.13802 302.39236 DYNA PROP> 20.96655 -978.79773 256.34775 2.66162 475.02676 DYNA INTERN> 82.07882 112.93470 0.00000 40.45984 36.88174 DYNA EXTERN> -183.12601 -1168.18272 0.00000 -152.18438 0.00000 DYNA PRESS> 0.00000 -316.68451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.45935 249.67868 -1231.13802 302.39236 DYNA PROP> 20.96655 -980.11556 256.34775 1.34379 475.02676 DYNA INTERN> 82.07882 112.93470 0.00000 40.45984 36.88174 DYNA EXTERN> -183.12601 -1168.18272 0.00000 -152.18438 0.00000 DYNA PRESS> 0.00000 -316.68451 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 -981.88534 275.36734 -1257.25268 333.50457 DYNA PROP> 19.87127 -978.83273 281.73712 3.05261 452.58154 DYNA INTERN> 71.69295 109.03802 0.00000 39.33324 43.14790 DYNA EXTERN> -188.11336 -1184.11345 0.00000 -148.23798 0.00000 DYNA PRESS> 0.00000 -301.72103 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 -980.85722 244.43993 -1225.29715 296.04758 DYNA PROP> 22.33503 -978.87275 252.17178 1.98447 -116.04955 DYNA INTERN> 84.14216 119.48469 0.00000 46.93166 32.57885 DYNA EXTERN> -174.50346 -1189.54928 0.00000 -144.38178 0.00000 DYNA PRESS> 0.00000 77.36637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98818 OLD TEMPERATURE - 296.0476 NEW TEMPERATURE - 289.0927 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6456738 VELOCITY : -1.75526697E-14 1.06534097E-14 1.56276059E-02 ANGULAR MOMENTUM : -283.69580 -247.80921 4.72323173E-10 KINETIC ENERGY : 0.42948471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.30123 237.99592 -1225.29715 288.24307 DYNA PROP> 22.33503 -984.72281 245.72656 2.57842 -116.68168 DYNA INTERN> 84.14216 119.48469 0.00000 46.93166 32.57885 DYNA EXTERN> -174.50346 -1189.54928 0.00000 -144.38178 0.00000 DYNA PRESS> 0.00000 77.78779 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 -987.44139 234.41610 -1221.85749 283.90745 DYNA PROP> 21.94021 -985.46388 242.10139 1.97751 296.07583 DYNA INTERN> 91.12076 123.40125 0.00000 35.34156 32.11409 DYNA EXTERN> -174.73190 -1183.18821 0.00000 -145.91503 0.00000 DYNA PRESS> 0.00000 -197.38389 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 -987.97033 256.95512 -1244.92545 311.20504 DYNA PROP> 21.27842 -985.46429 264.11698 2.50604 45.20642 DYNA INTERN> 82.53455 110.60059 0.00000 32.54108 29.49081 DYNA EXTERN> -181.01767 -1170.15439 0.00000 -148.92041 0.00000 DYNA PRESS> 0.00000 -30.13761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.97033 256.95512 -1244.92545 311.20504 DYNA PROP> 21.27842 -985.04585 264.11698 2.92448 45.20642 DYNA INTERN> 82.53455 110.60059 0.00000 32.54108 29.49081 DYNA EXTERN> -181.01767 -1170.15439 0.00000 -148.92041 0.00000 DYNA PRESS> 0.00000 -30.13761 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 -987.94578 248.86655 -1236.81232 301.40877 DYNA PROP> 21.38703 -985.36804 256.12803 2.57773 -129.24552 DYNA INTERN> 74.03482 118.19180 0.00000 38.81098 36.54058 DYNA EXTERN> -160.58238 -1195.64130 0.00000 -148.16683 0.00000 DYNA PRESS> 0.00000 86.16368 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 -987.36525 232.27381 -1219.63906 281.31287 DYNA PROP> 22.40978 -985.37270 240.08279 1.99255 363.55108 DYNA INTERN> 81.47993 109.92873 0.00000 38.26688 44.64474 DYNA EXTERN> -174.50941 -1167.52296 0.00000 -151.92695 0.00000 DYNA PRESS> 0.00000 -242.36739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -983.87223 248.19592 -1232.06815 300.59656 AVER PROP> 21.44531 -981.48473 255.35819 2.38750 263.01843 AVER INTERN> 83.17754 113.68921 0.00000 39.83071 35.51734 AVER EXTERN> -174.16497 -1179.73668 0.00000 -150.38130 0.00000 AVER PRESS> 0.00000 -175.34562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1666.00000 3.27534 8.20447 8.85256 9.93665 FLUC PROP> 0.62390 3.22750 7.96280 0.39893 262.61284 FLUC INTERN> 6.32618 7.25883 0.00000 4.05543 3.90025 FLUC EXTERN> 7.94569 7.52047 0.00000 3.67155 0.00000 FLUC PRESS> 0.00000 175.07523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.46439322E-03 -9.46439322E-03 E AT STEP 0 : -976.74780 -976.74780 CORR. COEFFICIENT : -0.84651631 -0.84651631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.36525 232.27381 -1219.63906 281.31287 DYNA PROP> 22.40978 -984.57434 240.08279 2.79091 363.55108 DYNA INTERN> 81.47993 109.92873 0.00000 38.26688 44.64474 DYNA EXTERN> -174.50941 -1167.52296 0.00000 -151.92695 0.00000 DYNA PRESS> 0.00000 -242.36739 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 -987.73845 244.22835 -1231.96680 295.79133 DYNA PROP> 21.87624 -985.22827 251.71854 2.51018 404.45077 DYNA INTERN> 86.51269 113.14187 0.00000 33.76574 38.05497 DYNA EXTERN> -167.05304 -1186.16297 0.00000 -150.22606 0.00000 DYNA PRESS> 0.00000 -269.63385 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 -987.86996 245.98515 -1233.85511 297.91903 DYNA PROP> 22.05067 -985.14201 253.37008 2.72795 501.51675 DYNA INTERN> 91.80903 119.10173 0.00000 40.73910 31.81741 DYNA EXTERN> -188.17100 -1176.47037 0.00000 -152.68102 0.00000 DYNA PRESS> 0.00000 -334.34450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.86996 245.98515 -1233.85511 297.91903 DYNA PROP> 22.05067 -987.44773 253.37008 0.42223 501.51675 DYNA INTERN> 91.80903 119.10173 0.00000 40.73910 31.81741 DYNA EXTERN> -188.17100 -1176.47037 0.00000 -152.68102 0.00000 DYNA PRESS> 0.00000 -334.34450 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 -987.52229 248.49703 -1236.01933 300.96124 DYNA PROP> 21.38699 -985.19228 256.19409 2.33001 -48.52367 DYNA INTERN> 75.25664 122.29952 0.00000 38.24486 33.72041 DYNA EXTERN> -179.72422 -1173.67235 0.00000 -152.14420 0.00000 DYNA PRESS> 0.00000 32.34911 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 -988.14916 250.82959 -1238.97875 303.78626 DYNA PROP> 21.25034 -985.14768 257.95150 3.00148 369.03277 DYNA INTERN> 79.18295 114.71790 0.00000 42.09006 36.26525 DYNA EXTERN> -180.31202 -1178.38185 0.00000 -152.54104 0.00000 DYNA PRESS> 0.00000 -246.02185 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> 833400 1666.80000 -988.14916 250.82959 -1238.97875 303.78626 DYNA PROP> 21.25034 -986.53878 257.95150 1.61038 369.03277 DYNA INTERN> 79.18295 114.71790 0.00000 42.09006 36.26525 DYNA EXTERN> -180.31202 -1178.38185 0.00000 -152.54104 0.00000 DYNA PRESS> 0.00000 -246.02185 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 -987.88211 250.91706 -1238.79917 303.89220 DYNA PROP> 22.52720 -985.23323 258.49762 2.64888 295.53557 DYNA INTERN> 82.22041 120.12706 0.00000 41.17352 32.80869 DYNA EXTERN> -182.38192 -1180.81089 0.00000 -151.93603 0.00000 DYNA PRESS> 0.00000 -197.02371 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 -987.73163 256.88488 -1244.61650 311.11998 DYNA PROP> 22.19476 -985.12479 264.55521 2.60684 -160.33532 DYNA INTERN> 76.18610 102.42283 0.00000 45.14852 30.77411 DYNA EXTERN> -172.10695 -1178.31741 0.00000 -148.72370 0.00000 DYNA PRESS> 0.00000 106.89022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.73163 256.88488 -1244.61650 311.11998 DYNA PROP> 22.19476 -984.42405 264.55521 3.30757 -160.33532 DYNA INTERN> 76.18610 102.42283 0.00000 45.14852 30.77411 DYNA EXTERN> -172.10695 -1178.31741 0.00000 -148.72370 0.00000 DYNA PRESS> 0.00000 106.89022 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 -988.00270 249.01936 -1237.02205 301.59384 DYNA PROP> 21.97366 -985.23506 256.30979 2.76763 451.57922 DYNA INTERN> 89.04256 105.04995 0.00000 45.37084 32.47049 DYNA EXTERN> -179.60227 -1180.44659 0.00000 -148.90703 0.00000 DYNA PRESS> 0.00000 -301.05282 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 -987.93173 253.41484 -1241.34657 306.91733 DYNA PROP> 21.39473 -985.09224 260.53385 2.83949 225.81845 DYNA INTERN> 77.89079 108.93353 0.00000 39.76791 31.38745 DYNA EXTERN> -174.19810 -1179.19507 0.00000 -145.93309 0.00000 DYNA PRESS> 0.00000 -150.54563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833800 1667.60000 -987.93173 253.41484 -1241.34657 306.91733 DYNA PROP> 21.39473 -982.43383 260.53385 5.49790 225.81845 DYNA INTERN> 77.89079 108.93353 0.00000 39.76791 31.38745 DYNA EXTERN> -174.19810 -1179.19507 0.00000 -145.93309 0.00000 DYNA PRESS> 0.00000 -150.54563 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 -987.71011 249.27076 -1236.98087 301.89832 DYNA PROP> 21.90192 -985.22618 256.62372 2.48393 507.87920 DYNA INTERN> 91.51772 109.76559 0.00000 42.64883 27.76205 DYNA EXTERN> -181.91331 -1180.67376 0.00000 -146.08798 0.00000 DYNA PRESS> 0.00000 -338.58614 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 -987.34752 245.08003 -1232.42755 296.82282 DYNA PROP> 22.27842 -985.29104 252.72520 2.05649 5.63574 DYNA INTERN> 80.81764 111.97238 0.00000 38.08006 38.63850 DYNA EXTERN> -180.67565 -1172.93653 0.00000 -148.32394 0.00000 DYNA PRESS> 0.00000 -3.75716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.71018 246.71517 -1234.42535 298.80318 AVER PROP> 22.02996 -985.20820 254.22024 2.50198 247.16355 AVER INTERN> 85.60366 110.70807 0.00000 40.66686 34.27884 AVER EXTERN> -175.61098 -1179.97449 0.00000 -150.09731 0.00000 AVER PRESS> 0.00000 -164.77570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1668.00000 0.41099 8.44915 8.71293 10.23299 FLUC PROP> 0.70808 0.06872 8.18194 0.44627 282.93054 FLUC INTERN> 6.69338 6.80956 0.00000 4.00433 3.84279 FLUC EXTERN> 7.51412 5.78213 0.00000 2.34565 0.00000 FLUC PRESS> 0.00000 188.62036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.25711035E-05 4.25711035E-05 E AT STEP 0 : -985.22951 -985.22951 CORR. COEFFICIENT : 0.17884144 0.17884144 VELOCITIES HAVE BEEN SCALED - 0.98998 OLD TEMPERATURE - 296.8228 NEW TEMPERATURE - 290.9030 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0864775 VELOCITY : 1.63003500E-14 -1.87056043E-14 -1.79383412E-02 ANGULAR MOMENTUM : -372.21769 -150.06568 -1.02763092E-09 KINETIC ENERGY : 0.56588394 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18925 239.23831 -1232.42755 289.74775 DYNA PROP> 22.27842 -990.64125 246.88224 2.54800 5.06956 DYNA INTERN> 80.81764 111.97238 0.00000 38.08006 38.63850 DYNA EXTERN> -180.67565 -1172.93653 0.00000 -148.32394 0.00000 DYNA PRESS> 0.00000 -3.37971 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 -993.90271 253.37776 -1247.28048 306.87242 DYNA PROP> 20.37853 -991.16462 260.08940 2.73810 30.61839 DYNA INTERN> 82.85399 107.47442 0.00000 42.36560 29.87298 DYNA EXTERN> -170.73276 -1190.82234 0.00000 -148.29236 0.00000 DYNA PRESS> 0.00000 -20.41226 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 -992.94476 242.17280 -1235.11756 293.30179 DYNA PROP> 22.74263 -991.20863 249.94954 1.73613 401.33902 DYNA INTERN> 92.88772 112.66035 0.00000 42.32859 31.10449 DYNA EXTERN> -191.48484 -1175.29291 0.00000 -147.32096 0.00000 DYNA PRESS> 0.00000 -267.55935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.94476 242.17280 -1235.11756 293.30179 DYNA PROP> 22.74263 -991.02583 249.94954 1.91894 401.33902 DYNA INTERN> 92.88772 112.66035 0.00000 42.32859 31.10449 DYNA EXTERN> -191.48484 -1175.29291 0.00000 -147.32096 0.00000 DYNA PRESS> 0.00000 -267.55935 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 -994.06126 246.84830 -1240.90955 298.96441 DYNA PROP> 20.97734 -991.32154 253.70216 2.73972 339.73305 DYNA INTERN> 82.89418 105.21800 0.00000 44.95720 31.22412 DYNA EXTERN> -175.63482 -1177.24693 0.00000 -152.32130 0.00000 DYNA PRESS> 0.00000 -226.48870 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 -993.18863 238.27360 -1231.46223 288.57937 DYNA PROP> 22.39653 -991.36061 245.78026 1.82801 152.08666 DYNA INTERN> 91.39455 113.57104 0.00000 40.14775 33.79231 DYNA EXTERN> -167.83885 -1191.42869 0.00000 -151.10035 0.00000 DYNA PRESS> 0.00000 -101.39111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18863 238.27360 -1231.46223 288.57937 DYNA PROP> 22.39653 -990.19745 245.78026 2.99118 152.08666 DYNA INTERN> 91.39455 113.57104 0.00000 40.14775 33.79231 DYNA EXTERN> -167.83885 -1191.42869 0.00000 -151.10035 0.00000 DYNA PRESS> 0.00000 -101.39111 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 -993.68945 244.85205 -1238.54150 296.54671 DYNA PROP> 21.14282 -991.28121 251.94361 2.40824 91.17680 DYNA INTERN> 75.37768 124.21215 0.00000 41.00337 34.92636 DYNA EXTERN> -180.82233 -1178.65604 0.00000 -154.58270 0.00000 DYNA PRESS> 0.00000 -60.78453 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 -994.21598 252.97154 -1247.18752 306.38043 DYNA PROP> 20.96902 -991.33445 259.65598 2.88153 93.98528 DYNA INTERN> 76.38640 108.33974 0.00000 42.00618 31.77148 DYNA EXTERN> -168.44738 -1183.25554 0.00000 -153.98840 0.00000 DYNA PRESS> 0.00000 -62.65685 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> 834600 1669.20000 -994.21598 252.97154 -1247.18752 306.38043 DYNA PROP> 20.96902 -991.97673 259.65598 2.23925 93.98528 DYNA INTERN> 76.38640 108.33974 0.00000 42.00618 31.77148 DYNA EXTERN> -168.44738 -1183.25554 0.00000 -153.98840 0.00000 DYNA PRESS> 0.00000 -62.65685 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 -994.11220 259.17245 -1253.28466 313.89052 DYNA PROP> 21.62088 -991.36354 266.14030 2.74866 355.71380 DYNA INTERN> 81.16718 116.13007 0.00000 37.72147 30.23181 DYNA EXTERN> -181.33069 -1183.37536 0.00000 -153.82915 0.00000 DYNA PRESS> 0.00000 -237.14254 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 -993.73017 244.07207 -1237.80224 295.60205 DYNA PROP> 21.88758 -991.27658 251.33091 2.45359 272.16375 DYNA INTERN> 77.95267 116.63039 0.00000 49.57076 31.69931 DYNA EXTERN> -178.79831 -1186.42377 0.00000 -148.43328 0.00000 DYNA PRESS> 0.00000 -181.44250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.73017 244.07207 -1237.80224 295.60205 DYNA PROP> 21.88758 -989.52564 251.33091 4.20453 272.16375 DYNA INTERN> 77.95267 116.63039 0.00000 49.57076 31.69931 DYNA EXTERN> -178.79831 -1186.42377 0.00000 -148.43328 0.00000 DYNA PRESS> 0.00000 -181.44250 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 -993.25622 232.44954 -1225.70577 281.52571 DYNA PROP> 23.02127 -991.24588 240.08027 2.01034 -4.87926 DYNA INTERN> 92.83653 97.94954 0.00000 50.21482 39.78218 DYNA EXTERN> -176.61000 -1184.32145 0.00000 -145.55738 0.00000 DYNA PRESS> 0.00000 3.25284 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 -993.26036 241.55272 -1234.81308 292.55080 DYNA PROP> 22.78823 -991.33209 249.23254 1.92827 261.43480 DYNA INTERN> 91.38508 105.00046 0.00000 44.77874 34.18491 DYNA EXTERN> -189.58934 -1174.06179 0.00000 -146.51114 0.00000 DYNA PRESS> 0.00000 -174.28987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.66850 245.60086 -1239.26936 297.45361 AVER PROP> 21.60568 -991.28151 252.76499 2.38699 253.21261 AVER INTERN> 82.75092 110.79393 0.00000 43.28673 34.51510 AVER EXTERN> -177.59685 -1182.53220 0.00000 -150.48699 0.00000 AVER PRESS> 0.00000 -168.80841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1670.00000 0.41885 8.60957 8.88484 10.42728 FLUC PROP> 0.69069 0.09761 8.34932 0.44638 269.54828 FLUC INTERN> 6.21818 7.29038 0.00000 3.88622 4.04927 FLUC EXTERN> 7.23998 6.45306 0.00000 3.02509 0.00000 FLUC PRESS> 0.00000 179.69885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42550405E-04 -1.42550405E-04 E AT STEP 0 : -991.21016 -991.21016 CORR. COEFFICIENT : -0.42159061 -0.42159061 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.26036 241.55272 -1234.81308 292.55080 DYNA PROP> 22.78823 -992.98392 249.23254 0.27644 261.43480 DYNA INTERN> 91.38508 105.00046 0.00000 44.77874 34.18491 DYNA EXTERN> -189.58934 -1174.06179 0.00000 -146.51114 0.00000 DYNA PRESS> 0.00000 -174.28987 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 -992.96767 238.91457 -1231.88224 289.35567 DYNA PROP> 22.43709 -991.37739 246.83293 1.59028 261.38869 DYNA INTERN> 90.49174 115.45037 0.00000 43.61584 36.39770 DYNA EXTERN> -193.55170 -1172.96773 0.00000 -151.31845 0.00000 DYNA PRESS> 0.00000 -174.25913 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 -993.43864 238.35714 -1231.79577 288.68055 DYNA PROP> 22.21665 -991.42672 245.73347 2.01192 399.42054 DYNA INTERN> 83.26611 110.47332 0.00000 43.87038 42.38587 DYNA EXTERN> -166.30616 -1194.95592 0.00000 -150.52936 0.00000 DYNA PRESS> 0.00000 -266.28036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.43864 238.35714 -1231.79577 288.68055 DYNA PROP> 22.21665 -990.09063 245.73347 3.34800 399.42054 DYNA INTERN> 83.26611 110.47332 0.00000 43.87038 42.38587 DYNA EXTERN> -166.30616 -1194.95592 0.00000 -150.52936 0.00000 DYNA PRESS> 0.00000 -266.28036 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 -993.76918 244.74843 -1238.51762 296.42121 DYNA PROP> 21.87789 -991.39012 251.85971 2.37906 343.49785 DYNA INTERN> 80.73209 116.54862 0.00000 36.54452 35.16044 DYNA EXTERN> -180.94385 -1173.88557 0.00000 -152.67387 0.00000 DYNA PRESS> 0.00000 -228.99857 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 -993.64625 237.61726 -1231.26351 287.78446 DYNA PROP> 21.31925 -991.41066 244.93477 2.23559 290.65708 DYNA INTERN> 73.35537 127.19583 0.00000 42.49847 36.88246 DYNA EXTERN> -180.47303 -1176.48572 0.00000 -154.23689 0.00000 DYNA PRESS> 0.00000 -193.77139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.64625 237.61726 -1231.26351 287.78446 DYNA PROP> 21.31925 -990.97977 244.93477 2.66648 290.65708 DYNA INTERN> 73.35537 127.19583 0.00000 42.49847 36.88246 DYNA EXTERN> -180.47303 -1176.48572 0.00000 -154.23689 0.00000 DYNA PRESS> 0.00000 -193.77139 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 -995.44097 275.16217 -1270.60314 333.25609 DYNA PROP> 18.77594 -991.22498 280.70207 4.21599 265.32713 DYNA INTERN> 70.87079 96.83118 0.00000 36.23215 29.07984 DYNA EXTERN> -179.22105 -1171.29038 0.00000 -153.10567 0.00000 DYNA PRESS> 0.00000 -176.88475 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 -993.13374 236.00362 -1229.13736 285.83014 DYNA PROP> 22.44635 -991.32522 243.75940 1.80852 447.64747 DYNA INTERN> 91.64951 110.40556 0.00000 43.40197 34.20908 DYNA EXTERN> -164.96195 -1194.73941 0.00000 -149.10212 0.00000 DYNA PRESS> 0.00000 -298.43165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.13374 236.00362 -1229.13736 285.83014 DYNA PROP> 22.44635 -990.35854 243.75940 2.77520 447.64747 DYNA INTERN> 91.64951 110.40556 0.00000 43.40197 34.20908 DYNA EXTERN> -164.96195 -1194.73941 0.00000 -149.10212 0.00000 DYNA PRESS> 0.00000 -298.43165 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 -993.98621 237.20900 -1231.19521 287.29001 DYNA PROP> 20.96547 -991.18921 244.02167 2.79700 244.46154 DYNA INTERN> 82.10511 116.70365 0.00000 44.02921 44.73858 DYNA EXTERN> -179.43650 -1189.31283 0.00000 -150.02242 0.00000 DYNA PRESS> 0.00000 -162.97436 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 -993.80039 244.64488 -1238.44527 296.29580 DYNA PROP> 21.16349 -991.29809 251.60809 2.50230 213.69783 DYNA INTERN> 74.64238 120.49173 0.00000 38.05792 40.45157 DYNA EXTERN> -183.53883 -1179.06793 0.00000 -149.48210 0.00000 DYNA PRESS> 0.00000 -142.46522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.80039 244.64488 -1238.44527 296.29580 DYNA PROP> 21.16349 -993.09759 251.60809 0.70280 213.69783 DYNA INTERN> 74.64238 120.49173 0.00000 38.05792 40.45157 DYNA EXTERN> -183.53883 -1179.06793 0.00000 -149.48210 0.00000 DYNA PRESS> 0.00000 -142.46522 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 -994.04533 252.17910 -1246.22443 305.42069 DYNA PROP> 20.31277 -991.15498 258.81029 2.89035 185.94359 DYNA INTERN> 72.12095 114.78222 0.00000 44.40420 33.24897 DYNA EXTERN> -187.38680 -1175.05896 0.00000 -148.33502 0.00000 DYNA PRESS> 0.00000 -123.96239 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 -993.01781 241.76137 -1234.77918 292.80351 DYNA PROP> 22.21697 -991.22335 249.26039 1.79446 620.62533 DYNA INTERN> 92.82832 106.88417 0.00000 44.13338 29.66889 DYNA EXTERN> -180.06338 -1176.63973 0.00000 -151.59083 0.00000 DYNA PRESS> 0.00000 -413.75022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1672.00000 -993.69655 246.82650 -1240.52305 298.93802 AVER PROP> 21.64172 -991.31165 253.97727 2.38491 251.36545 AVER INTERN> 82.64811 111.26300 0.00000 41.82257 35.56960 AVER EXTERN> -178.84323 -1182.07772 0.00000 -150.90539 0.00000 AVER PRESS> 0.00000 -167.57696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1672.00000 0.42603 8.38613 8.67693 10.15666 FLUC PROP> 0.72175 0.08042 8.11129 0.45839 284.41861 FLUC INTERN> 6.78355 7.28427 0.00000 3.78081 4.27459 FLUC EXTERN> 7.42284 7.10191 0.00000 2.05147 0.00000 FLUC PRESS> 0.00000 189.61241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54615039E-04 1.54615039E-04 E AT STEP 0 : -991.38903 -991.38903 CORR. COEFFICIENT : 0.55500081 0.55500081 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.01781 241.76137 -1234.77918 292.80351 DYNA PROP> 22.21697 -988.79250 249.26039 4.22531 620.62533 DYNA INTERN> 92.82832 106.88417 0.00000 44.13338 29.66889 DYNA EXTERN> -180.06338 -1176.63973 0.00000 -151.59083 0.00000 DYNA PRESS> 0.00000 -413.75022 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 -993.24242 252.44355 -1245.68597 305.74097 DYNA PROP> 22.36319 -991.12643 259.89799 2.11599 277.38080 DYNA INTERN> 91.21699 98.48856 0.00000 41.97350 37.58453 DYNA EXTERN> -172.43249 -1191.79337 0.00000 -150.72369 0.00000 DYNA PRESS> 0.00000 -184.92053 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 -994.05092 256.23797 -1250.28889 310.33649 DYNA PROP> 20.70437 -990.98052 262.92715 3.07040 455.21332 DYNA INTERN> 75.68952 104.36066 0.00000 40.87329 32.29577 DYNA EXTERN> -171.13749 -1181.29144 0.00000 -151.07922 0.00000 DYNA PRESS> 0.00000 -303.47554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.05092 256.23797 -1250.28889 310.33649 DYNA PROP> 20.70437 -989.46187 262.92715 4.58905 455.21332 DYNA INTERN> 75.68952 104.36066 0.00000 40.87329 32.29577 DYNA EXTERN> -171.13749 -1181.29144 0.00000 -151.07922 0.00000 DYNA PRESS> 0.00000 -303.47554 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 -993.89810 261.48727 -1255.38537 316.69406 DYNA PROP> 21.93109 -991.18800 268.62263 2.71010 77.73787 DYNA INTERN> 84.53697 103.30318 0.00000 42.14601 33.35059 DYNA EXTERN> -183.48665 -1184.82481 0.00000 -150.41067 0.00000 DYNA PRESS> 0.00000 -51.82524 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 -993.08008 230.01012 -1223.09020 278.57126 DYNA PROP> 22.63259 -991.18745 237.95349 1.89262 106.98571 DYNA INTERN> 83.21161 114.76929 0.00000 47.65468 40.04688 DYNA EXTERN> -178.43415 -1179.80285 0.00000 -150.53565 0.00000 DYNA PRESS> 0.00000 -71.32381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.08008 230.01012 -1223.09020 278.57126 DYNA PROP> 22.63259 -988.86206 237.95349 4.21802 106.98571 DYNA INTERN> 83.21161 114.76929 0.00000 47.65468 40.04688 DYNA EXTERN> -178.43415 -1179.80285 0.00000 -150.53565 0.00000 DYNA PRESS> 0.00000 -71.32381 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 -993.36721 230.96232 -1224.32952 279.72449 DYNA PROP> 22.57260 -991.40197 238.83142 1.96524 147.54881 DYNA INTERN> 88.68585 117.08051 0.00000 46.78619 38.52385 DYNA EXTERN> -177.21595 -1186.82916 0.00000 -151.36081 0.00000 DYNA PRESS> 0.00000 -98.36587 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 -993.53572 249.81333 -1243.34905 302.55544 DYNA PROP> 22.20866 -991.30326 257.55651 2.23245 649.69301 DYNA INTERN> 88.77467 112.11701 0.00000 49.02221 31.17575 DYNA EXTERN> -182.46401 -1190.60036 0.00000 -151.37432 0.00000 DYNA PRESS> 0.00000 -433.12867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.53572 249.81333 -1243.34905 302.55544 DYNA PROP> 22.20866 -992.10238 257.55651 1.43334 649.69301 DYNA INTERN> 88.77467 112.11701 0.00000 49.02221 31.17575 DYNA EXTERN> -182.46401 -1190.60036 0.00000 -151.37432 0.00000 DYNA PRESS> 0.00000 -433.12867 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 -993.77361 238.89136 -1232.66498 289.32756 DYNA PROP> 22.20913 -991.35675 246.55256 2.41686 163.74598 DYNA INTERN> 89.29347 114.76940 0.00000 46.38297 31.82404 DYNA EXTERN> -178.69960 -1185.76376 0.00000 -150.47150 0.00000 DYNA PRESS> 0.00000 -109.16398 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 -994.46105 254.78039 -1249.24144 308.57118 DYNA PROP> 20.68909 -991.06908 261.39507 3.39197 665.22257 DYNA INTERN> 83.43253 109.18834 0.00000 35.34660 36.35813 DYNA EXTERN> -189.68567 -1175.40414 0.00000 -148.47722 0.00000 DYNA PRESS> 0.00000 -443.48171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.46105 254.78039 -1249.24144 308.57118 DYNA PROP> 20.68909 -989.36436 261.39507 5.09668 665.22257 DYNA INTERN> 83.43253 109.18834 0.00000 35.34660 36.35813 DYNA EXTERN> -189.68567 -1175.40414 0.00000 -148.47722 0.00000 DYNA PRESS> 0.00000 -443.48171 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 -993.86500 243.73224 -1237.59724 295.19047 DYNA PROP> 21.92679 -991.27595 251.05710 2.58905 288.57546 DYNA INTERN> 80.06104 112.50266 0.00000 45.59770 44.55342 DYNA EXTERN> -175.74764 -1196.57813 0.00000 -147.98629 0.00000 DYNA PRESS> 0.00000 -192.38364 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 -993.62457 247.68408 -1241.30865 299.97665 DYNA PROP> 22.07246 -991.24590 255.17204 2.37868 150.36133 DYNA INTERN> 82.11838 109.38664 0.00000 47.28068 39.13001 DYNA EXTERN> -185.35278 -1184.63770 0.00000 -149.23389 0.00000 DYNA PRESS> 0.00000 -100.24088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.67663 246.29641 -1239.97304 298.29601 AVER PROP> 21.99369 -991.21715 253.67625 2.45948 255.39637 AVER INTERN> 84.29733 109.28604 0.00000 44.52068 34.77160 AVER EXTERN> -178.88340 -1183.82194 0.00000 -150.14335 0.00000 AVER PRESS> 0.00000 -170.26425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1674.00000 0.46776 9.17240 9.46183 11.10893 FLUC PROP> 0.79340 0.09161 8.90078 0.50084 253.14698 FLUC INTERN> 6.87193 6.96437 0.00000 5.05847 4.33148 FLUC EXTERN> 6.36422 7.20919 0.00000 1.42267 0.00000 FLUC PRESS> 0.00000 168.76465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.60174798E-04 -1.60174798E-04 E AT STEP 0 : -991.13698 -991.13698 CORR. COEFFICIENT : -0.50474655 -0.50474655 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.62457 247.68408 -1241.30865 299.97665 DYNA PROP> 22.07246 -991.42107 255.17204 2.20351 150.36133 DYNA INTERN> 82.11838 109.38664 0.00000 47.28068 39.13001 DYNA EXTERN> -185.35278 -1184.63770 0.00000 -149.23389 0.00000 DYNA PRESS> 0.00000 -100.24088 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 -993.98672 255.49475 -1249.48146 309.43635 DYNA PROP> 21.69652 -991.23379 262.51111 2.75292 507.38277 DYNA INTERN> 90.18897 108.25412 0.00000 44.71770 32.08194 DYNA EXTERN> -191.74712 -1182.02447 0.00000 -150.95261 0.00000 DYNA PRESS> 0.00000 -338.25518 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 -993.17439 240.79321 -1233.96760 291.63094 DYNA PROP> 22.55848 -991.25493 248.70976 1.91946 183.81289 DYNA INTERN> 80.48447 119.13162 0.00000 34.25661 34.21262 DYNA EXTERN> -170.62072 -1179.06132 0.00000 -152.37089 0.00000 DYNA PRESS> 0.00000 -122.54192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.17439 240.79321 -1233.96760 291.63094 DYNA PROP> 22.55848 -990.23141 248.70976 2.94298 183.81289 DYNA INTERN> 80.48447 119.13162 0.00000 34.25661 34.21262 DYNA EXTERN> -170.62072 -1179.06132 0.00000 -152.37089 0.00000 DYNA PRESS> 0.00000 -122.54192 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 -993.05926 243.72552 -1236.78478 295.18234 DYNA PROP> 22.78920 -991.40020 251.74075 1.65906 279.89194 DYNA INTERN> 85.16920 119.46343 0.00000 44.27676 33.95415 DYNA EXTERN> -182.46245 -1186.61344 0.00000 -150.57242 0.00000 DYNA PRESS> 0.00000 -186.59463 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 -993.87063 248.26495 -1242.13557 300.68016 DYNA PROP> 21.87584 -991.21674 255.45682 2.65389 56.01805 DYNA INTERN> 84.27951 107.47338 0.00000 42.31286 39.84377 DYNA EXTERN> -177.23660 -1185.06777 0.00000 -153.74072 0.00000 DYNA PRESS> 0.00000 -37.34537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99314 OLD TEMPERATURE - 300.6802 NEW TEMPERATURE - 296.5674 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0618896 VELOCITY : -5.87023714E-15 2.31980633E-14 5.83834287E-03 ANGULAR MOMENTUM : -97.053629 131.20069 -1.33463677E-09 KINETIC ENERGY : 5.99434867E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.41725 244.71833 -1242.13557 296.38475 DYNA PROP> 21.87584 -995.01934 251.90931 2.39791 55.59965 DYNA INTERN> 84.27951 107.47338 0.00000 42.31286 39.84377 DYNA EXTERN> -177.23660 -1185.06777 0.00000 -153.74072 0.00000 DYNA PRESS> 0.00000 -37.06644 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 -997.05818 237.52904 -1234.58723 287.67762 DYNA PROP> 21.85311 -994.97832 244.80852 2.07986 174.30711 DYNA INTERN> 78.88543 111.82135 0.00000 45.64416 38.75077 DYNA EXTERN> -174.64223 -1179.52627 0.00000 -155.52043 0.00000 DYNA PRESS> 0.00000 -116.20474 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 -998.14414 250.55576 -1248.69990 303.45461 DYNA PROP> 20.02614 -994.75150 256.83368 3.39264 407.76523 DYNA INTERN> 70.23986 104.92270 0.00000 48.24571 37.43251 DYNA EXTERN> -165.85958 -1192.46396 0.00000 -151.21715 0.00000 DYNA PRESS> 0.00000 -271.84349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.14414 250.55576 -1248.69990 303.45461 DYNA PROP> 20.02614 -992.61564 256.83368 5.52850 407.76523 DYNA INTERN> 70.23986 104.92270 0.00000 48.24571 37.43251 DYNA EXTERN> -165.85958 -1192.46396 0.00000 -151.21715 0.00000 DYNA PRESS> 0.00000 -271.84349 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 -996.73662 242.45474 -1239.19135 293.64326 DYNA PROP> 21.75312 -994.83121 249.78956 1.90541 -38.65435 DYNA INTERN> 73.11828 112.01281 0.00000 44.75137 39.63313 DYNA EXTERN> -165.18756 -1194.65053 0.00000 -148.86886 0.00000 DYNA PRESS> 0.00000 25.76957 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 -997.14746 243.35301 -1240.50047 294.73118 DYNA PROP> 21.63752 -994.82933 250.43411 2.31813 123.05467 DYNA INTERN> 83.90287 118.66543 0.00000 37.28004 37.40171 DYNA EXTERN> -169.76415 -1195.83450 0.00000 -152.15186 0.00000 DYNA PRESS> 0.00000 -82.03645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14746 243.35301 -1240.50047 294.73118 DYNA PROP> 21.63752 -994.13621 250.43411 3.01124 123.05467 DYNA INTERN> 83.90287 118.66543 0.00000 37.28004 37.40171 DYNA EXTERN> -169.76415 -1195.83450 0.00000 -152.15186 0.00000 DYNA PRESS> 0.00000 -82.03645 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 -997.45584 254.66574 -1252.12158 308.43232 DYNA PROP> 20.69389 -994.83385 261.49322 2.62199 180.85080 DYNA INTERN> 74.38131 113.22356 0.00000 42.42369 31.30904 DYNA EXTERN> -174.38102 -1183.48262 0.00000 -155.59553 0.00000 DYNA PRESS> 0.00000 -120.56720 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 -997.24879 237.02296 -1234.27174 287.06469 DYNA PROP> 21.38853 -994.92988 244.03938 2.31891 -7.31606 DYNA INTERN> 84.96517 108.90384 0.00000 35.46281 36.56531 DYNA EXTERN> -164.28119 -1182.50255 0.00000 -153.38512 0.00000 DYNA PRESS> 0.00000 4.87737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.84304 246.48707 -1242.33010 298.52692 AVER PROP> 21.66994 -993.44166 253.69213 2.40138 256.60558 AVER INTERN> 83.21461 108.56468 0.00000 39.45279 36.18643 AVER EXTERN> -175.73051 -1181.70573 0.00000 -152.31237 0.00000 AVER PRESS> 0.00000 -171.07039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1676.00000 1.77771 8.59393 8.75575 10.40833 FLUC PROP> 0.73013 1.77832 8.35519 0.44338 270.43931 FLUC INTERN> 6.71639 7.11935 0.00000 4.05044 4.39131 FLUC EXTERN> 7.40070 6.52273 0.00000 2.12135 0.00000 FLUC PRESS> 0.00000 180.29287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.22150324E-03 -5.22150324E-03 E AT STEP 0 : -990.82830 -990.82830 CORR. COEFFICIENT : -0.84760569 -0.84760569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24879 237.02296 -1234.27174 287.06469 DYNA PROP> 21.38853 -996.68868 244.03938 0.56010 -7.31606 DYNA INTERN> 84.96517 108.90384 0.00000 35.46281 36.56531 DYNA EXTERN> -164.28119 -1182.50255 0.00000 -153.38512 0.00000 DYNA PRESS> 0.00000 4.87737 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 -997.21749 247.11007 -1244.32756 299.28146 DYNA PROP> 22.18323 -994.92248 254.46427 2.29501 462.05075 DYNA INTERN> 87.58066 100.65910 0.00000 47.19427 27.57836 DYNA EXTERN> -179.58884 -1173.68307 0.00000 -154.06803 0.00000 DYNA PRESS> 0.00000 -308.03383 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 -997.66530 242.50791 -1240.17321 293.70765 DYNA PROP> 21.34787 -995.00351 249.63562 2.66179 415.35906 DYNA INTERN> 86.34562 105.49708 0.00000 33.44104 33.35654 DYNA EXTERN> -168.09472 -1177.35027 0.00000 -153.36849 0.00000 DYNA PRESS> 0.00000 -276.90604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.66530 242.50791 -1240.17321 293.70765 DYNA PROP> 21.34787 -997.73649 249.63562 -0.07119 415.35906 DYNA INTERN> 86.34562 105.49708 0.00000 33.44104 33.35654 DYNA EXTERN> -168.09472 -1177.35027 0.00000 -153.36849 0.00000 DYNA PRESS> 0.00000 -276.90604 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 -997.10155 238.85307 -1235.95462 289.28118 DYNA PROP> 22.19958 -995.02093 246.53415 2.08063 -273.69038 DYNA INTERN> 82.61265 116.10920 0.00000 35.55544 34.64337 DYNA EXTERN> -167.85515 -1186.30387 0.00000 -150.71627 0.00000 DYNA PRESS> 0.00000 182.46025 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 -997.19738 257.22491 -1254.42229 311.53180 DYNA PROP> 22.90588 -994.95111 264.84544 2.24627 566.46586 DYNA INTERN> 96.33975 95.96163 0.00000 39.34924 38.16307 DYNA EXTERN> -170.12412 -1204.35623 0.00000 -149.75563 0.00000 DYNA PRESS> 0.00000 -377.64391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.19738 257.22491 -1254.42229 311.53180 DYNA PROP> 22.90588 -995.11356 264.84544 2.08382 566.46586 DYNA INTERN> 96.33975 95.96163 0.00000 39.34924 38.16307 DYNA EXTERN> -170.12412 -1204.35623 0.00000 -149.75563 0.00000 DYNA PRESS> 0.00000 -377.64391 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 -996.32893 244.08413 -1240.41305 295.61666 DYNA PROP> 23.78118 -994.94011 252.53623 1.38881 486.19034 DYNA INTERN> 96.02378 108.85236 0.00000 45.38642 28.51196 DYNA EXTERN> -182.92050 -1184.98844 0.00000 -151.27865 0.00000 DYNA PRESS> 0.00000 -324.12690 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 -997.00173 244.60979 -1241.61152 296.25330 DYNA PROP> 22.18042 -994.71821 252.09065 2.28352 -4.74103 DYNA INTERN> 79.64029 117.63160 0.00000 40.62189 26.05063 DYNA EXTERN> -175.14771 -1182.37452 0.00000 -148.03370 0.00000 DYNA PRESS> 0.00000 3.16068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00173 244.60979 -1241.61152 296.25330 DYNA PROP> 22.18042 -993.23533 252.09065 3.76640 -4.74103 DYNA INTERN> 79.64029 117.63160 0.00000 40.62189 26.05063 DYNA EXTERN> -175.14771 -1182.37452 0.00000 -148.03370 0.00000 DYNA PRESS> 0.00000 3.16068 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 -997.26531 251.74078 -1249.00609 304.88982 DYNA PROP> 21.67104 -994.82816 258.91734 2.43716 297.41928 DYNA INTERN> 74.98773 110.64995 0.00000 36.27371 32.04396 DYNA EXTERN> -173.14030 -1181.12602 0.00000 -148.69512 0.00000 DYNA PRESS> 0.00000 -198.27952 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 -997.00174 247.61407 -1244.61581 299.89186 DYNA PROP> 21.83608 -994.71266 255.04668 2.28908 -143.56236 DYNA INTERN> 83.55192 108.47924 0.00000 42.56169 28.91504 DYNA EXTERN> -173.39613 -1189.87664 0.00000 -144.85094 0.00000 DYNA PRESS> 0.00000 95.70824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00174 247.61407 -1244.61581 299.89186 DYNA PROP> 21.83608 -996.38925 255.04668 0.61250 -143.56236 DYNA INTERN> 83.55192 108.47924 0.00000 42.56169 28.91504 DYNA EXTERN> -173.39613 -1189.87664 0.00000 -144.85094 0.00000 DYNA PRESS> 0.00000 95.70824 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 -997.01310 231.25599 -1228.26909 280.08017 DYNA PROP> 21.91708 -994.64945 238.78456 2.36365 400.44982 DYNA INTERN> 85.21697 114.16403 0.00000 42.10345 40.19878 DYNA EXTERN> -185.83837 -1177.70056 0.00000 -146.41339 0.00000 DYNA PRESS> 0.00000 -266.96655 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 -997.26792 246.37332 -1243.64124 298.38916 DYNA PROP> 21.87374 -994.74313 253.64675 2.52479 878.40528 DYNA INTERN> 92.53701 103.83370 0.00000 37.58963 40.21071 DYNA EXTERN> -184.82177 -1182.37369 0.00000 -150.61683 0.00000 DYNA PRESS> 0.00000 -585.60352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.29013 244.97627 -1242.26640 296.69715 AVER PROP> 21.86352 -994.85284 252.28524 2.43729 242.12494 AVER INTERN> 83.98306 109.86421 0.00000 40.15188 34.00674 AVER EXTERN> -177.05533 -1183.22137 0.00000 -149.99559 0.00000 AVER PRESS> 0.00000 -161.41663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1678.00000 0.40910 9.09350 9.33656 11.01337 FLUC PROP> 0.66275 0.13508 8.86548 0.42771 301.18955 FLUC INTERN> 6.29234 6.55520 0.00000 4.69858 4.09539 FLUC EXTERN> 6.55937 9.07112 0.00000 3.02820 0.00000 FLUC PRESS> 0.00000 200.79303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.72041797E-04 3.72041797E-04 E AT STEP 0 : -995.03905 -995.03905 CORR. COEFFICIENT : 0.79506842 0.79506842 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26792 246.37332 -1243.64124 298.38916 DYNA PROP> 21.87374 -993.48273 253.64675 3.78519 878.40528 DYNA INTERN> 92.53701 103.83370 0.00000 37.58963 40.21071 DYNA EXTERN> -184.82177 -1182.37369 0.00000 -150.61683 0.00000 DYNA PRESS> 0.00000 -585.60352 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 -998.41321 268.41052 -1266.82372 325.07898 DYNA PROP> 19.91203 -994.81605 274.45944 3.59715 -277.77797 DYNA INTERN> 63.91996 115.91775 0.00000 33.38100 31.61653 DYNA EXTERN> -177.03361 -1179.46833 0.00000 -155.15702 0.00000 DYNA PRESS> 0.00000 185.18531 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 -997.44090 232.28856 -1229.72945 281.33073 DYNA PROP> 21.41889 -994.97052 239.42030 2.47037 504.17457 DYNA INTERN> 83.18347 104.29449 0.00000 44.75962 43.71603 DYNA EXTERN> -171.08641 -1180.53489 0.00000 -154.06176 0.00000 DYNA PRESS> 0.00000 -336.11638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.44090 232.28856 -1229.72945 281.33073 DYNA PROP> 21.41889 -996.06993 239.42030 1.37096 504.17457 DYNA INTERN> 83.18347 104.29449 0.00000 44.75962 43.71603 DYNA EXTERN> -171.08641 -1180.53489 0.00000 -154.06176 0.00000 DYNA PRESS> 0.00000 -336.11638 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 -996.59622 223.85110 -1220.44732 271.11191 DYNA PROP> 22.84969 -994.94407 231.52304 1.65215 683.82185 DYNA INTERN> 95.78711 118.10893 0.00000 36.48715 35.52722 DYNA EXTERN> -159.99186 -1196.18554 0.00000 -150.18033 0.00000 DYNA PRESS> 0.00000 -455.88123 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 -997.55466 245.64873 -1243.20338 297.51158 DYNA PROP> 21.27452 -994.75359 252.29493 2.80107 184.06266 DYNA INTERN> 85.84672 105.90511 0.00000 43.03395 32.31030 DYNA EXTERN> -172.47918 -1190.92636 0.00000 -146.89394 0.00000 DYNA PRESS> 0.00000 -122.70844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55466 245.64873 -1243.20338 297.51158 DYNA PROP> 21.27452 -994.56511 252.29493 2.98954 184.06266 DYNA INTERN> 85.84672 105.90511 0.00000 43.03395 32.31030 DYNA EXTERN> -172.47918 -1190.92636 0.00000 -146.89394 0.00000 DYNA PRESS> 0.00000 -122.70844 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 -997.45102 240.42485 -1237.87586 291.18481 DYNA PROP> 21.30006 -994.73509 247.07848 2.71593 476.41158 DYNA INTERN> 81.18634 110.04754 0.00000 56.00204 31.93221 DYNA EXTERN> -178.92072 -1190.35925 0.00000 -147.76402 0.00000 DYNA PRESS> 0.00000 -317.60772 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 -997.67823 263.94925 -1261.62748 319.67583 DYNA PROP> 20.70691 -994.77194 270.45149 2.90629 112.36340 DYNA INTERN> 81.71668 102.52594 0.00000 42.02299 30.30226 DYNA EXTERN> -178.56034 -1190.09701 0.00000 -149.53801 0.00000 DYNA PRESS> 0.00000 -74.90893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67823 263.94925 -1261.62748 319.67583 DYNA PROP> 20.70691 -995.91109 270.45149 1.76714 112.36340 DYNA INTERN> 81.71668 102.52594 0.00000 42.02299 30.30226 DYNA EXTERN> -178.56034 -1190.09701 0.00000 -149.53801 0.00000 DYNA PRESS> 0.00000 -74.90893 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 -997.17389 252.76211 -1249.93599 306.12678 DYNA PROP> 21.65204 -994.79813 259.85170 2.37576 5.13273 DYNA INTERN> 77.11620 112.11586 0.00000 41.30869 35.08020 DYNA EXTERN> -180.02976 -1180.84289 0.00000 -154.68430 0.00000 DYNA PRESS> 0.00000 -3.42182 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 -997.06860 243.06191 -1240.13050 294.37862 DYNA PROP> 21.97991 -994.75410 250.35619 2.31450 206.62869 DYNA INTERN> 92.81356 101.16277 0.00000 40.68245 37.24156 DYNA EXTERN> -180.25754 -1177.17151 0.00000 -154.60180 0.00000 DYNA PRESS> 0.00000 -137.75246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.06860 243.06191 -1240.13050 294.37862 DYNA PROP> 21.97991 -993.65442 250.35619 3.41418 206.62869 DYNA INTERN> 92.81356 101.16277 0.00000 40.68245 37.24156 DYNA EXTERN> -180.25754 -1177.17151 0.00000 -154.60180 0.00000 DYNA PRESS> 0.00000 -137.75246 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 -997.57228 252.28628 -1249.85856 305.55050 DYNA PROP> 21.26157 -994.76078 258.87826 2.81149 -153.44343 DYNA INTERN> 87.84448 104.01145 0.00000 39.40262 33.62865 DYNA EXTERN> -175.71649 -1186.63211 0.00000 -152.39715 0.00000 DYNA PRESS> 0.00000 102.29562 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 -997.45127 262.51462 -1259.96589 317.93831 DYNA PROP> 20.95673 -994.78248 269.19150 2.66878 282.66379 DYNA INTERN> 79.66638 93.16025 0.00000 47.96653 35.02475 DYNA EXTERN> -185.18089 -1180.50299 0.00000 -150.09991 0.00000 DYNA PRESS> 0.00000 -188.44252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.21304 246.14000 -1243.35304 298.10657 AVER PROP> 21.65445 -994.84552 253.24275 2.36752 264.51162 AVER INTERN> 83.92679 109.20608 0.00000 40.43781 35.99090 AVER EXTERN> -176.27436 -1184.89950 0.00000 -151.74076 0.00000 AVER PRESS> 0.00000 -176.34108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1680.00000 0.40599 9.15955 9.40019 11.09338 FLUC PROP> 0.67093 0.08380 8.91927 0.43479 288.58401 FLUC INTERN> 6.30455 7.02092 0.00000 4.47470 4.56232 FLUC EXTERN> 7.37467 7.24616 0.00000 2.94811 0.00000 FLUC PRESS> 0.00000 192.38934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22564685E-04 1.22564685E-04 E AT STEP 0 : -994.90687 -994.90687 CORR. COEFFICIENT : 0.42223183 0.42223183 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45127 262.51462 -1259.96589 317.93831 DYNA PROP> 20.95673 -994.84845 269.19150 2.60281 282.66379 DYNA INTERN> 79.66638 93.16025 0.00000 47.96653 35.02475 DYNA EXTERN> -185.18089 -1180.50299 0.00000 -150.09991 0.00000 DYNA PRESS> 0.00000 -188.44252 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 -997.50485 264.41660 -1261.92145 320.24184 DYNA PROP> 21.00458 -994.69077 270.90025 2.81408 300.96184 DYNA INTERN> 78.11530 101.15826 0.00000 40.51614 27.92247 DYNA EXTERN> -174.74010 -1182.24117 0.00000 -152.65235 0.00000 DYNA PRESS> 0.00000 -200.64123 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 -997.19666 244.12804 -1241.32470 295.66983 DYNA PROP> 21.65313 -994.94095 251.22406 2.25571 555.50273 DYNA INTERN> 87.28526 105.22115 0.00000 39.13604 36.29261 DYNA EXTERN> -175.04706 -1178.73672 0.00000 -155.47598 0.00000 DYNA PRESS> 0.00000 -370.33515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840200 1680.40000 -997.19666 244.12804 -1241.32470 295.66983 DYNA PROP> 21.65313 -999.63814 251.22406 -2.44148 555.50273 DYNA INTERN> 87.28526 105.22115 0.00000 39.13604 36.29261 DYNA EXTERN> -175.04706 -1178.73672 0.00000 -155.47598 0.00000 DYNA PRESS> 0.00000 -370.33515 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 -997.07927 241.20231 -1238.28158 292.12641 DYNA PROP> 22.17901 -994.77775 248.46624 2.30152 396.68573 DYNA INTERN> 90.44153 100.92255 0.00000 37.81718 39.03715 DYNA EXTERN> -181.59449 -1171.49919 0.00000 -153.40632 0.00000 DYNA PRESS> 0.00000 -264.45715 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 -996.92769 241.12746 -1238.05515 292.03576 DYNA PROP> 22.35500 -994.84052 248.61689 2.08717 415.93166 DYNA INTERN> 94.23051 99.11886 0.00000 48.58191 35.76020 DYNA EXTERN> -181.03278 -1178.66736 0.00000 -156.04648 0.00000 DYNA PRESS> 0.00000 -277.28777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.92769 241.12746 -1238.05515 292.03576 DYNA PROP> 22.35500 -994.31846 248.61689 2.60923 415.93166 DYNA INTERN> 94.23051 99.11886 0.00000 48.58191 35.76020 DYNA EXTERN> -181.03278 -1178.66736 0.00000 -156.04648 0.00000 DYNA PRESS> 0.00000 -277.28777 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 -997.10979 246.88638 -1243.99617 299.01053 DYNA PROP> 22.62800 -994.85117 254.30929 2.25862 -192.97964 DYNA INTERN> 87.89212 106.66052 0.00000 37.76414 38.77321 DYNA EXTERN> -183.19464 -1181.16448 0.00000 -150.72703 0.00000 DYNA PRESS> 0.00000 128.65309 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 -996.51455 251.67623 -1248.19078 304.81165 DYNA PROP> 23.03109 -994.86893 259.44821 1.64562 341.74583 DYNA INTERN> 87.33717 97.38146 0.00000 44.67356 26.55562 DYNA EXTERN> -187.39537 -1166.69051 0.00000 -150.05271 0.00000 DYNA PRESS> 0.00000 -227.83055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.51455 251.67623 -1248.19078 304.81165 DYNA PROP> 23.03109 -995.02013 259.44821 1.49441 341.74583 DYNA INTERN> 87.33717 97.38146 0.00000 44.67356 26.55562 DYNA EXTERN> -187.39537 -1166.69051 0.00000 -150.05271 0.00000 DYNA PRESS> 0.00000 -227.83055 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 -997.25165 243.99008 -1241.24173 295.50275 DYNA PROP> 21.79110 -994.74618 251.19815 2.50547 397.31610 DYNA INTERN> 75.11652 111.24100 0.00000 37.70623 38.43868 DYNA EXTERN> -171.72762 -1178.75895 0.00000 -153.25759 0.00000 DYNA PRESS> 0.00000 -264.87740 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 -997.38150 248.49390 -1245.87541 300.95745 DYNA PROP> 21.65244 -994.84312 255.56116 2.53838 154.99773 DYNA INTERN> 77.64483 105.17979 0.00000 42.79081 33.58915 DYNA EXTERN> -173.55590 -1178.41388 0.00000 -153.11020 0.00000 DYNA PRESS> 0.00000 -103.33182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38150 248.49390 -1245.87541 300.95745 DYNA PROP> 21.65244 -995.74655 255.56116 1.63495 154.99773 DYNA INTERN> 77.64483 105.17979 0.00000 42.79081 33.58915 DYNA EXTERN> -173.55590 -1178.41388 0.00000 -153.11020 0.00000 DYNA PRESS> 0.00000 -103.33182 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 -997.16522 236.50575 -1233.67097 286.43829 DYNA PROP> 22.06407 -994.74414 243.55075 2.42108 11.65803 DYNA INTERN> 81.44686 126.44200 0.00000 40.39862 33.63410 DYNA EXTERN> -174.35993 -1187.19455 0.00000 -154.03808 0.00000 DYNA PRESS> 0.00000 -7.77202 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 -996.55271 243.50455 -1240.05726 294.91471 DYNA PROP> 22.29904 -994.86912 251.26859 1.68359 680.35685 DYNA INTERN> 86.78906 121.62365 0.00000 32.71152 32.52023 DYNA EXTERN> -178.05011 -1181.43136 0.00000 -154.22024 0.00000 DYNA PRESS> 0.00000 -453.57123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.16653 245.39787 -1242.56440 297.20776 AVER PROP> 21.76293 -994.78555 252.54443 2.38098 257.96358 AVER INTERN> 84.23665 107.67606 0.00000 39.94273 35.31367 AVER EXTERN> -175.92669 -1180.91723 0.00000 -152.88959 0.00000 AVER PRESS> 0.00000 -171.97572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1682.00000 0.35904 8.08090 8.30616 9.78699 FLUC PROP> 0.61874 0.05546 7.84842 0.38719 263.55760 FLUC INTERN> 6.30976 7.16881 0.00000 4.41044 4.03354 FLUC EXTERN> 6.05107 5.89157 0.00000 1.77553 0.00000 FLUC PRESS> 0.00000 175.70507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.91293230E-07 -9.91293230E-07 E AT STEP 0 : -994.78505 -994.78505 CORR. COEFFICIENT : -5.15987490E-03 -5.15987490E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841000 1682.00000 -996.55271 243.50455 -1240.05726 294.91471 DYNA PROP> 22.29904 -995.22398 251.26859 1.32873 680.35685 DYNA INTERN> 86.78906 121.62365 0.00000 32.71152 32.52023 DYNA EXTERN> -178.05011 -1181.43136 0.00000 -154.22024 0.00000 DYNA PRESS> 0.00000 -453.57123 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 -997.71136 247.23930 -1244.95066 299.43797 DYNA PROP> 21.16215 -994.70013 253.88568 3.01122 74.18601 DYNA INTERN> 90.07793 105.12905 0.00000 39.36233 29.16027 DYNA EXTERN> -179.98330 -1175.30787 0.00000 -153.38906 0.00000 DYNA PRESS> 0.00000 -49.45734 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 -996.65810 249.71017 -1246.36827 302.43051 DYNA PROP> 22.54238 -994.77904 257.42972 1.87906 172.96717 DYNA INTERN> 90.76458 109.42928 0.00000 41.25782 35.89345 DYNA EXTERN> -177.41313 -1193.98283 0.00000 -152.31745 0.00000 DYNA PRESS> 0.00000 -115.31145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.65810 249.71017 -1246.36827 302.43051 DYNA PROP> 22.54238 -992.88199 257.42972 3.77611 172.96717 DYNA INTERN> 90.76458 109.42928 0.00000 41.25782 35.89345 DYNA EXTERN> -177.41313 -1193.98283 0.00000 -152.31745 0.00000 DYNA PRESS> 0.00000 -115.31145 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 -997.25852 255.03831 -1252.29683 308.88355 DYNA PROP> 21.70598 -994.68556 262.01131 2.57296 1226.00350 DYNA INTERN> 95.62006 99.58444 0.00000 45.38175 29.50538 DYNA EXTERN> -187.52687 -1179.94097 0.00000 -154.92062 0.00000 DYNA PRESS> 0.00000 -817.33567 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 -996.93591 242.42998 -1239.36590 293.61328 DYNA PROP> 21.76383 -994.74243 249.61496 2.19349 463.06291 DYNA INTERN> 82.34422 105.53590 0.00000 43.65255 37.86395 DYNA EXTERN> -175.69538 -1179.20918 0.00000 -153.85797 0.00000 DYNA PRESS> 0.00000 -308.70861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93591 242.42998 -1239.36590 293.61328 DYNA PROP> 21.76383 -995.44672 249.61496 1.48920 463.06291 DYNA INTERN> 82.34422 105.53590 0.00000 43.65255 37.86395 DYNA EXTERN> -175.69538 -1179.20918 0.00000 -153.85797 0.00000 DYNA PRESS> 0.00000 -308.70861 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 -996.21501 222.57420 -1218.78921 269.56542 DYNA PROP> 22.61298 -994.90182 230.39134 1.31319 174.24370 DYNA INTERN> 87.49793 112.66070 0.00000 36.22107 39.01832 DYNA EXTERN> -170.87024 -1168.26116 0.00000 -155.05583 0.00000 DYNA PRESS> 0.00000 -116.16247 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 -997.55511 239.28902 -1236.84414 289.80918 DYNA PROP> 20.29049 -994.77297 245.62859 2.78214 491.44666 DYNA INTERN> 78.11958 114.19916 0.00000 34.55735 38.17906 DYNA EXTERN> -179.96076 -1166.20172 0.00000 -155.73680 0.00000 DYNA PRESS> 0.00000 -327.63111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55511 239.28902 -1236.84414 289.80918 DYNA PROP> 20.29049 -995.06060 245.62859 2.49452 491.44666 DYNA INTERN> 78.11958 114.19916 0.00000 34.55735 38.17906 DYNA EXTERN> -179.96076 -1166.20172 0.00000 -155.73680 0.00000 DYNA PRESS> 0.00000 -327.63111 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 -996.87453 246.34244 -1243.21697 298.35175 DYNA PROP> 21.90909 -994.78322 253.31378 2.09131 413.22997 DYNA INTERN> 83.35987 103.68682 0.00000 40.15881 36.89494 DYNA EXTERN> -173.80660 -1182.33705 0.00000 -151.17376 0.00000 DYNA PRESS> 0.00000 -275.48665 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 -996.81808 251.04455 -1247.86262 304.04660 DYNA PROP> 21.58986 -994.62147 258.13245 2.19660 -4.96339 DYNA INTERN> 79.19432 113.09481 0.00000 40.07316 33.36784 DYNA EXTERN> -181.39547 -1183.38964 0.00000 -148.80764 0.00000 DYNA PRESS> 0.00000 3.30893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.81808 251.04455 -1247.86262 304.04660 DYNA PROP> 21.58986 -994.02124 258.13245 2.79683 -4.96339 DYNA INTERN> 79.19432 113.09481 0.00000 40.07316 33.36784 DYNA EXTERN> -181.39547 -1183.38964 0.00000 -148.80764 0.00000 DYNA PRESS> 0.00000 3.30893 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 -996.40301 234.76732 -1231.17033 284.33282 DYNA PROP> 21.94717 -994.78876 242.32828 1.61425 155.12644 DYNA INTERN> 92.19121 111.79084 0.00000 40.33173 30.35096 DYNA EXTERN> -167.41015 -1187.39422 0.00000 -151.03070 0.00000 DYNA PRESS> 0.00000 -103.41762 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 -996.78614 251.18912 -1247.97527 304.22170 DYNA PROP> 21.37761 -994.64961 258.29370 2.13653 424.34794 DYNA INTERN> 80.41010 121.53833 0.00000 36.79568 32.26847 DYNA EXTERN> -187.81233 -1181.72133 0.00000 -149.45419 0.00000 DYNA PRESS> 0.00000 -282.89863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.06747 245.06531 -1242.13278 296.80499 AVER PROP> 21.39964 -994.72945 252.07514 2.33802 246.05344 AVER INTERN> 81.67233 112.12720 0.00000 40.04734 35.40517 AVER EXTERN> -177.22439 -1181.62524 0.00000 -152.53518 0.00000 AVER PRESS> 0.00000 -164.03563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1684.00000 0.35793 8.73312 8.94601 10.57691 FLUC PROP> 0.63343 0.07552 8.51857 0.38167 282.64913 FLUC INTERN> 6.45672 7.09198 0.00000 5.15598 4.19201 FLUC EXTERN> 7.36968 6.58999 0.00000 2.24690 0.00000 FLUC PRESS> 0.00000 188.43275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.93736651E-05 9.93736651E-05 E AT STEP 0 : -994.77918 -994.77918 CORR. COEFFICIENT : 0.37986575 0.37986575 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.78614 251.18912 -1247.97527 304.22170 DYNA PROP> 21.37761 -992.33186 258.29370 4.45428 424.34794 DYNA INTERN> 80.41010 121.53833 0.00000 36.79568 32.26847 DYNA EXTERN> -187.81233 -1181.72133 0.00000 -149.45419 0.00000 DYNA PRESS> 0.00000 -282.89863 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 -996.92733 266.49094 -1263.41827 322.75413 DYNA PROP> 21.65924 -994.64560 273.60325 2.28173 -35.80449 DYNA INTERN> 82.33007 96.23601 0.00000 38.15547 43.57454 DYNA EXTERN> -176.91520 -1198.59782 0.00000 -148.20133 0.00000 DYNA PRESS> 0.00000 23.86966 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 -997.18317 248.36432 -1245.54749 300.80051 DYNA PROP> 21.17529 -994.69202 255.34709 2.49115 367.64733 DYNA INTERN> 78.36469 108.41580 0.00000 41.46782 37.88313 DYNA EXTERN> -173.56883 -1185.25811 0.00000 -152.85199 0.00000 DYNA PRESS> 0.00000 -245.09822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99152 OLD TEMPERATURE - 300.8005 NEW TEMPERATURE - 295.7220 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6049731 VELOCITY : 2.36484369E-14 2.23989976E-14 2.95181902E-04 ANGULAR MOMENTUM : -208.71188 -58.957982 -1.46474980E-09 KINETIC ENERGY : 1.53229457E-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> 842200 1684.40000 -1001.49565 244.05185 -1245.54749 295.57756 DYNA PROP> 21.17529 -999.17276 251.03347 2.32289 367.08187 DYNA INTERN> 78.36469 108.41580 0.00000 41.46782 37.88313 DYNA EXTERN> -173.56883 -1185.25811 0.00000 -152.85199 0.00000 DYNA PRESS> 0.00000 -244.72125 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 -1001.28677 241.93341 -1243.22018 293.01186 DYNA PROP> 20.77546 -999.12163 249.03469 2.16515 31.77709 DYNA INTERN> 71.45322 118.39084 0.00000 31.17690 45.34513 DYNA EXTERN> -174.50230 -1182.00849 0.00000 -153.07549 0.00000 DYNA PRESS> 0.00000 -21.18472 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 -1001.64187 243.33192 -1244.97379 294.70563 DYNA PROP> 20.71299 -999.20410 250.29665 2.43777 30.23692 DYNA INTERN> 86.33779 120.10112 0.00000 33.41366 31.90176 DYNA EXTERN> -178.15298 -1184.55285 0.00000 -154.02229 0.00000 DYNA PRESS> 0.00000 -20.15795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.64187 243.33192 -1244.97379 294.70563 DYNA PROP> 20.71299 -999.38386 250.29665 2.25801 30.23692 DYNA INTERN> 86.33779 120.10112 0.00000 33.41366 31.90176 DYNA EXTERN> -178.15298 -1184.55285 0.00000 -154.02229 0.00000 DYNA PRESS> 0.00000 -20.15795 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 -1002.01121 247.90694 -1249.91815 300.24657 DYNA PROP> 21.06900 -998.99544 254.58717 3.01577 -235.40705 DYNA INTERN> 84.76091 115.96222 0.00000 31.31496 32.36079 DYNA EXTERN> -174.70965 -1190.16954 0.00000 -149.43784 0.00000 DYNA PRESS> 0.00000 156.93803 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 -1001.06780 247.90401 -1248.97181 300.24301 DYNA PROP> 22.72708 -999.24531 255.61364 1.82250 423.24721 DYNA INTERN> 89.66223 100.67081 0.00000 33.70726 30.91863 DYNA EXTERN> -175.27469 -1177.53814 0.00000 -151.11789 0.00000 DYNA PRESS> 0.00000 -282.16481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842600 1685.20000 -1001.06780 247.90401 -1248.97181 300.24301 DYNA PROP> 22.72708 -1000.74430 255.61364 0.32350 423.24721 DYNA INTERN> 89.66223 100.67081 0.00000 33.70726 30.91863 DYNA EXTERN> -175.27469 -1177.53814 0.00000 -151.11789 0.00000 DYNA PRESS> 0.00000 -282.16481 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 -1001.46532 233.72708 -1235.19240 283.07296 DYNA PROP> 22.39281 -999.20953 241.12785 2.25579 585.37322 DYNA INTERN> 92.77759 115.68484 0.00000 39.10653 38.72419 DYNA EXTERN> -169.21427 -1200.50353 0.00000 -151.76775 0.00000 DYNA PRESS> 0.00000 -390.24881 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 -1000.99727 234.23975 -1235.23702 283.69387 DYNA PROP> 22.81271 -999.18680 241.92349 1.81047 281.30931 DYNA INTERN> 85.16961 109.70155 0.00000 38.87187 40.40360 DYNA EXTERN> -171.56387 -1185.19630 0.00000 -152.62348 0.00000 DYNA PRESS> 0.00000 -187.53954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99727 234.23975 -1235.23702 283.69387 DYNA PROP> 22.81271 -998.65782 241.92349 2.33945 281.30931 DYNA INTERN> 85.16961 109.70155 0.00000 38.87187 40.40360 DYNA EXTERN> -171.56387 -1185.19630 0.00000 -152.62348 0.00000 DYNA PRESS> 0.00000 -187.53954 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 -1001.46053 247.97438 -1249.43490 300.32824 DYNA PROP> 21.20797 -999.04957 255.01755 2.41096 175.51845 DYNA INTERN> 81.37420 104.87342 0.00000 42.59504 34.60946 DYNA EXTERN> -176.36150 -1185.24671 0.00000 -151.27881 0.00000 DYNA PRESS> 0.00000 -117.01230 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 -1001.99902 256.57900 -1258.57802 310.74952 DYNA PROP> 20.98041 -999.09385 263.27440 2.90517 44.18756 DYNA INTERN> 82.96040 100.12999 0.00000 29.65631 30.80959 DYNA EXTERN> -171.91243 -1178.51573 0.00000 -151.70616 0.00000 DYNA PRESS> 0.00000 -29.45838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.60285 244.98180 -1245.58464 296.70385 AVER PROP> 21.38068 -998.23562 252.08276 2.36723 261.87062 AVER INTERN> 81.18782 113.42568 0.00000 35.69717 36.38225 AVER EXTERN> -174.95049 -1185.68004 0.00000 -151.64705 0.00000 AVER PRESS> 0.00000 -174.58042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1686.00000 1.84297 8.90357 8.85208 10.78334 FLUC PROP> 0.66294 1.78723 8.65573 0.41831 237.80896 FLUC INTERN> 6.27805 7.45689 0.00000 4.57483 4.71556 FLUC EXTERN> 6.80806 7.67865 0.00000 1.75613 0.00000 FLUC PRESS> 0.00000 158.53930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.27148815E-03 -4.27148815E-03 E AT STEP 0 : -996.09774 -996.09774 CORR. COEFFICIENT : -0.68993502 -0.68993502 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.99902 256.57900 -1258.57802 310.74952 DYNA PROP> 20.98041 -998.28349 263.27440 3.71553 44.18756 DYNA INTERN> 82.96040 100.12999 0.00000 29.65631 30.80959 DYNA EXTERN> -171.91243 -1178.51573 0.00000 -151.70616 0.00000 DYNA PRESS> 0.00000 -29.45838 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 -1001.26058 245.34920 -1246.60977 297.14881 DYNA PROP> 21.88427 -999.19102 252.76815 2.06956 487.00936 DYNA INTERN> 90.49192 108.63232 0.00000 39.26746 32.30232 DYNA EXTERN> -167.07477 -1196.16045 0.00000 -154.06857 0.00000 DYNA PRESS> 0.00000 -324.67291 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 -1001.61454 240.73242 -1242.34695 291.55731 DYNA PROP> 20.82052 -999.15198 247.53477 2.46256 235.00990 DYNA INTERN> 71.77586 112.39334 0.00000 37.00086 42.95804 DYNA EXTERN> -177.36598 -1173.83275 0.00000 -155.27632 0.00000 DYNA PRESS> 0.00000 -156.67327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.61454 240.73242 -1242.34695 291.55731 DYNA PROP> 20.82052 -997.90773 247.53477 3.70681 235.00990 DYNA INTERN> 71.77586 112.39334 0.00000 37.00086 42.95804 DYNA EXTERN> -177.36598 -1173.83275 0.00000 -155.27632 0.00000 DYNA PRESS> 0.00000 -156.67327 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 -1000.66256 226.09256 -1226.75512 273.82660 DYNA PROP> 22.16420 -999.29044 233.97905 1.37212 207.24994 DYNA INTERN> 76.12561 131.28159 0.00000 32.16924 43.57979 DYNA EXTERN> -184.94660 -1169.32140 0.00000 -155.64334 0.00000 DYNA PRESS> 0.00000 -138.16663 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 -1001.11633 244.51575 -1245.63208 296.13940 DYNA PROP> 21.59079 -999.08639 251.65839 2.02994 -15.66176 DYNA INTERN> 83.29635 107.55283 0.00000 39.11236 37.59227 DYNA EXTERN> -170.30369 -1192.13203 0.00000 -150.75017 0.00000 DYNA PRESS> 0.00000 10.44117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.11633 244.51575 -1245.63208 296.13940 DYNA PROP> 21.59079 -997.83505 251.65839 3.28128 -15.66176 DYNA INTERN> 83.29635 107.55283 0.00000 39.11236 37.59227 DYNA EXTERN> -170.30369 -1192.13203 0.00000 -150.75017 0.00000 DYNA PRESS> 0.00000 10.44117 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 -1001.43061 239.03441 -1240.46502 289.50081 DYNA PROP> 20.97107 -999.15186 245.91090 2.27875 204.42191 DYNA INTERN> 73.07179 117.36873 0.00000 41.47118 34.94703 DYNA EXTERN> -170.38653 -1182.95146 0.00000 -153.98576 0.00000 DYNA PRESS> 0.00000 -136.28128 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 -1000.99775 234.19053 -1235.18829 283.63427 DYNA PROP> 22.09150 -999.16817 241.64934 1.82959 -42.41106 DYNA INTERN> 89.25293 115.98774 0.00000 38.46027 39.59190 DYNA EXTERN> -174.12281 -1191.68584 0.00000 -152.67248 0.00000 DYNA PRESS> 0.00000 28.27404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99775 234.19053 -1235.18829 283.63427 DYNA PROP> 22.09150 -998.87529 241.64934 2.12246 -42.41106 DYNA INTERN> 89.25293 115.98774 0.00000 38.46027 39.59190 DYNA EXTERN> -174.12281 -1191.68584 0.00000 -152.67248 0.00000 DYNA PRESS> 0.00000 28.27404 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 -1001.70848 241.57508 -1243.28355 292.57788 DYNA PROP> 20.71467 -999.10123 248.23044 2.60725 304.63939 DYNA INTERN> 77.08789 109.76385 0.00000 39.49114 33.30313 DYNA EXTERN> -171.25824 -1177.28811 0.00000 -154.38322 0.00000 DYNA PRESS> 0.00000 -203.09293 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 -1001.73111 246.72170 -1248.45281 298.81109 DYNA PROP> 21.16231 -998.98661 253.30518 2.74450 409.67453 DYNA INTERN> 82.27821 94.37445 0.00000 42.01388 38.51901 DYNA EXTERN> -171.17372 -1183.19480 0.00000 -151.26985 0.00000 DYNA PRESS> 0.00000 -273.11635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.73111 246.72170 -1248.45281 298.81109 DYNA PROP> 21.16231 -996.99662 253.30518 4.73449 409.67453 DYNA INTERN> 82.27821 94.37445 0.00000 42.01388 38.51901 DYNA EXTERN> -171.17372 -1183.19480 0.00000 -151.26985 0.00000 DYNA PRESS> 0.00000 -273.11635 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 -1001.56851 247.02755 -1248.59605 299.18151 DYNA PROP> 21.22194 -998.94488 253.81491 2.62363 325.12931 DYNA INTERN> 79.91853 115.54647 0.00000 34.73537 37.61842 DYNA EXTERN> -176.54206 -1191.58942 0.00000 -148.28336 0.00000 DYNA PRESS> 0.00000 -216.75288 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 -1001.56787 233.81767 -1235.38554 283.18268 DYNA PROP> 21.38586 -998.95070 240.61468 2.61716 -142.85924 DYNA INTERN> 78.30104 119.86072 0.00000 32.22918 36.03983 DYNA EXTERN> -182.59925 -1173.69198 0.00000 -145.52509 0.00000 DYNA PRESS> 0.00000 95.23950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.43532 243.43748 -1244.87281 294.83349 AVER PROP> 21.22344 -999.10787 250.42168 2.32745 245.22049 AVER INTERN> 79.85740 112.55400 0.00000 37.53544 36.83543 AVER EXTERN> -176.67883 -1182.58577 0.00000 -152.39047 0.00000 AVER PRESS> 0.00000 -163.48033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1688.00000 0.36922 8.14170 8.37954 9.86062 FLUC PROP> 0.62216 0.08534 7.92496 0.39206 284.66413 FLUC INTERN> 5.91870 7.22218 0.00000 3.90848 4.10227 FLUC EXTERN> 7.67824 7.63450 0.00000 2.60923 0.00000 FLUC PRESS> 0.00000 189.77609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91312842E-04 1.91312842E-04 E AT STEP 0 : -999.20363 -999.20363 CORR. COEFFICIENT : 0.64717183 0.64717183 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.56787 233.81767 -1235.38554 283.18268 DYNA PROP> 21.38586 -999.13108 240.61468 2.43679 -142.85924 DYNA INTERN> 78.30104 119.86072 0.00000 32.22918 36.03983 DYNA EXTERN> -182.59925 -1173.69198 0.00000 -145.52509 0.00000 DYNA PRESS> 0.00000 95.23950 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 -1000.69730 239.91538 -1240.61268 290.56777 DYNA PROP> 22.44751 -998.97347 247.56503 1.72384 55.72892 DYNA INTERN> 86.90180 111.99940 0.00000 36.92695 34.72891 DYNA EXTERN> -181.10168 -1182.70144 0.00000 -147.36663 0.00000 DYNA PRESS> 0.00000 -37.15261 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 -1001.02895 238.50968 -1239.53863 288.86530 DYNA PROP> 21.46118 -998.99769 245.72561 2.03126 -103.36701 DYNA INTERN> 79.96735 116.03957 0.00000 27.78023 38.50072 DYNA EXTERN> -172.19133 -1180.87002 0.00000 -148.76515 0.00000 DYNA PRESS> 0.00000 68.91134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844200 1688.40000 -1001.02895 238.50968 -1239.53863 288.86530 DYNA PROP> 21.46118 -1000.30040 245.72561 0.72855 -103.36701 DYNA INTERN> 79.96735 116.03957 0.00000 27.78023 38.50072 DYNA EXTERN> -172.19133 -1180.87002 0.00000 -148.76515 0.00000 DYNA PRESS> 0.00000 68.91134 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 -1001.61001 253.02857 -1254.63858 306.44950 DYNA PROP> 21.11006 -999.09079 260.12671 2.51921 201.10569 DYNA INTERN> 72.74106 111.32731 0.00000 42.76332 31.08092 DYNA EXTERN> -174.91047 -1185.97743 0.00000 -151.66328 0.00000 DYNA PRESS> 0.00000 -134.07046 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 -1002.60550 254.95891 -1257.56441 308.78739 DYNA PROP> 19.75682 -999.01984 261.14580 3.58566 122.34502 DYNA INTERN> 64.46940 106.29848 0.00000 40.20242 32.15300 DYNA EXTERN> -172.13312 -1174.86074 0.00000 -153.69385 0.00000 DYNA PRESS> 0.00000 -81.56335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.60550 254.95891 -1257.56441 308.78739 DYNA PROP> 19.75682 -1001.13054 261.14580 1.47496 122.34502 DYNA INTERN> 64.46940 106.29848 0.00000 40.20242 32.15300 DYNA EXTERN> -172.13312 -1174.86074 0.00000 -153.69385 0.00000 DYNA PRESS> 0.00000 -81.56335 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 -1001.12311 230.34073 -1231.46384 278.97167 DYNA PROP> 22.75230 -999.19567 238.04133 1.92744 87.06591 DYNA INTERN> 93.01706 109.58722 0.00000 32.05789 30.65834 DYNA EXTERN> -171.71419 -1167.65705 0.00000 -157.41312 0.00000 DYNA PRESS> 0.00000 -58.04394 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 -1001.99260 250.77977 -1252.77237 303.72592 DYNA PROP> 20.81428 -999.06967 257.49708 2.92293 429.90794 DYNA INTERN> 74.90397 119.37664 0.00000 39.40587 31.39144 DYNA EXTERN> -180.77698 -1181.71764 0.00000 -155.35567 0.00000 DYNA PRESS> 0.00000 -286.60529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.99260 250.77977 -1252.77237 303.72592 DYNA PROP> 20.81428 -1000.49909 257.49708 1.49351 429.90794 DYNA INTERN> 74.90397 119.37664 0.00000 39.40587 31.39144 DYNA EXTERN> -180.77698 -1181.71764 0.00000 -155.35567 0.00000 DYNA PRESS> 0.00000 -286.60529 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 -1001.93512 255.32173 -1257.25685 309.22681 DYNA PROP> 19.80549 -998.97842 262.16385 2.95670 -240.81019 DYNA INTERN> 62.25200 121.53254 0.00000 37.58368 39.81255 DYNA EXTERN> -181.91005 -1184.49341 0.00000 -152.03417 0.00000 DYNA PRESS> 0.00000 160.54012 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 -1000.66913 229.57920 -1230.24833 278.04936 DYNA PROP> 22.94401 -999.13715 237.68480 1.53198 285.78104 DYNA INTERN> 93.97088 113.57807 0.00000 38.58368 33.49572 DYNA EXTERN> -177.70748 -1178.61893 0.00000 -153.55027 0.00000 DYNA PRESS> 0.00000 -190.52070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.66913 229.57920 -1230.24833 278.04936 DYNA PROP> 22.94401 -999.21402 237.68480 1.45511 285.78104 DYNA INTERN> 93.97088 113.57807 0.00000 38.58368 33.49572 DYNA EXTERN> -177.70748 -1178.61893 0.00000 -153.55027 0.00000 DYNA PRESS> 0.00000 -190.52070 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 -1000.87977 225.11040 -1225.99017 272.63708 DYNA PROP> 22.69941 -999.00063 232.88912 1.87914 76.56404 DYNA INTERN> 93.82191 104.51156 0.00000 45.51706 39.30558 DYNA EXTERN> -167.58488 -1189.84490 0.00000 -151.71650 0.00000 DYNA PRESS> 0.00000 -51.04270 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 -1000.76979 229.86318 -1230.63297 278.39329 DYNA PROP> 22.73385 -998.91361 237.63344 1.85618 627.17830 DYNA INTERN> 100.58179 105.14979 0.00000 47.44174 34.37472 DYNA EXTERN> -175.65014 -1189.82628 0.00000 -152.70459 0.00000 DYNA PRESS> 0.00000 -418.11887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.44367 242.71826 -1244.16193 293.96242 AVER PROP> 21.66764 -999.04121 249.92616 2.40246 256.19808 AVER INTERN> 83.64926 110.61243 0.00000 37.94485 34.83499 AVER EXTERN> -177.84381 -1181.20687 0.00000 -152.15276 0.00000 AVER PRESS> 0.00000 -170.79872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1690.00000 0.41325 8.06478 8.35028 9.76746 FLUC PROP> 0.68656 0.10478 7.80901 0.43449 267.05717 FLUC INTERN> 6.76490 6.63077 0.00000 4.72147 3.92300 FLUC EXTERN> 6.18593 7.94360 0.00000 3.55344 0.00000 FLUC PRESS> 0.00000 178.03811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36029104E-05 2.36029104E-05 E AT STEP 0 : -999.05302 -999.05302 CORR. COEFFICIENT : 6.50302489E-02 6.50302489E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.76979 229.86318 -1230.63297 278.39329 DYNA PROP> 22.73385 -996.75331 237.63344 4.01648 627.17830 DYNA INTERN> 100.58179 105.14979 0.00000 47.44174 34.37472 DYNA EXTERN> -175.65014 -1189.82628 0.00000 -152.70459 0.00000 DYNA PRESS> 0.00000 -418.11887 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 -1002.16137 256.78318 -1258.94455 310.99681 DYNA PROP> 19.99509 -998.82743 263.10500 3.33394 54.18346 DYNA INTERN> 74.38953 111.13999 0.00000 37.90425 33.72477 DYNA EXTERN> -188.26171 -1175.22731 0.00000 -152.61408 0.00000 DYNA PRESS> 0.00000 -36.12230 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 -1001.43546 251.65430 -1253.08977 304.78509 DYNA PROP> 22.12013 -999.00456 258.82570 2.43090 -114.55701 DYNA INTERN> 85.17828 112.02418 0.00000 32.14005 39.46570 DYNA EXTERN> -176.58674 -1190.53086 0.00000 -154.78038 0.00000 DYNA PRESS> 0.00000 76.37134 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> 845200 1690.40000 -1001.43546 251.65430 -1253.08977 304.78509 DYNA PROP> 22.12013 -998.43599 258.82570 2.99948 -114.55701 DYNA INTERN> 85.17828 112.02418 0.00000 32.14005 39.46570 DYNA EXTERN> -176.58674 -1190.53086 0.00000 -154.78038 0.00000 DYNA PRESS> 0.00000 76.37134 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 -1001.94015 246.61853 -1248.55868 298.68614 DYNA PROP> 20.54468 -998.91813 253.39560 3.02202 146.38991 DYNA INTERN> 74.35972 118.24438 0.00000 31.78614 36.24053 DYNA EXTERN> -185.46544 -1170.90142 0.00000 -152.82260 0.00000 DYNA PRESS> 0.00000 -97.59327 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 -1002.14307 246.16890 -1248.31197 298.14158 DYNA PROP> 21.14040 -999.03259 252.92263 3.11048 285.20091 DYNA INTERN> 75.27352 110.88847 0.00000 47.17974 31.56002 DYNA EXTERN> -162.93137 -1198.01477 0.00000 -152.26758 0.00000 DYNA PRESS> 0.00000 -190.13394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.14307 246.16890 -1248.31197 298.14158 DYNA PROP> 21.14040 -1000.61602 252.92263 1.52706 285.20091 DYNA INTERN> 75.27352 110.88847 0.00000 47.17974 31.56002 DYNA EXTERN> -162.93137 -1198.01477 0.00000 -152.26758 0.00000 DYNA PRESS> 0.00000 -190.13394 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 -1000.97587 239.51450 -1240.49036 290.08226 DYNA PROP> 22.33806 -999.11907 247.24401 1.85680 91.52078 DYNA INTERN> 81.42903 118.10761 0.00000 38.86478 38.40154 DYNA EXTERN> -170.81736 -1193.67554 0.00000 -152.80043 0.00000 DYNA PRESS> 0.00000 -61.01385 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 -1001.50925 233.41763 -1234.92688 282.69818 DYNA PROP> 21.38853 -999.16359 240.93463 2.34566 579.02007 DYNA INTERN> 85.96464 113.86869 0.00000 37.65763 34.04257 DYNA EXTERN> -176.09124 -1176.12194 0.00000 -154.24723 0.00000 DYNA PRESS> 0.00000 -386.01338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.50925 233.41763 -1234.92688 282.69818 DYNA PROP> 21.38853 -996.74730 240.93463 4.76195 579.02007 DYNA INTERN> 85.96464 113.86869 0.00000 37.65763 34.04257 DYNA EXTERN> -176.09124 -1176.12194 0.00000 -154.24723 0.00000 DYNA PRESS> 0.00000 -386.01338 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 -1002.03940 246.80502 -1248.84442 298.91200 DYNA PROP> 21.29245 -999.04280 253.86048 2.99660 608.22116 DYNA INTERN> 78.30060 110.41803 0.00000 47.39597 36.30956 DYNA EXTERN> -177.62507 -1190.42520 0.00000 -153.21831 0.00000 DYNA PRESS> 0.00000 -405.48077 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 -1001.54559 234.50677 -1236.05237 284.01727 DYNA PROP> 21.65510 -999.02316 242.06002 2.52244 -249.78835 DYNA INTERN> 70.24577 124.82332 0.00000 37.25604 34.79036 DYNA EXTERN> -163.87568 -1186.93646 0.00000 -152.35571 0.00000 DYNA PRESS> 0.00000 166.52557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.54559 234.50677 -1236.05237 284.01727 DYNA PROP> 21.65510 -999.15120 242.06002 2.39440 -249.78835 DYNA INTERN> 70.24577 124.82332 0.00000 37.25604 34.79036 DYNA EXTERN> -163.87568 -1186.93646 0.00000 -152.35571 0.00000 DYNA PRESS> 0.00000 166.52557 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 -1001.79291 253.35347 -1255.14638 306.84300 DYNA PROP> 21.17953 -998.87717 260.52114 2.91574 46.67823 DYNA INTERN> 75.58819 110.41553 0.00000 34.38555 34.02618 DYNA EXTERN> -165.72301 -1191.99147 0.00000 -151.84735 0.00000 DYNA PRESS> 0.00000 -31.11882 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 -1001.77645 249.93566 -1251.71211 302.70360 DYNA PROP> 21.14412 -998.82757 257.08798 2.94889 208.43478 DYNA INTERN> 82.20555 109.94045 0.00000 34.60623 37.14478 DYNA EXTERN> -178.80551 -1184.38414 0.00000 -152.41948 0.00000 DYNA PRESS> 0.00000 -138.95652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.45966 243.60697 -1245.06663 295.03876 AVER PROP> 21.76124 -999.00744 250.96389 2.45222 232.46568 AVER INTERN> 82.34973 113.63076 0.00000 36.96827 35.55607 AVER EXTERN> -177.68401 -1183.15303 0.00000 -152.73442 0.00000 AVER PRESS> 0.00000 -154.97712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1692.00000 0.40882 8.78683 9.04180 10.64196 FLUC PROP> 0.69881 0.09182 8.52279 0.43736 267.99057 FLUC INTERN> 6.38786 7.10136 0.00000 4.65653 3.73023 FLUC EXTERN> 6.37752 6.73140 0.00000 0.90650 0.00000 FLUC PRESS> 0.00000 178.66038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39020043E-05 -2.39020043E-05 E AT STEP 0 : -998.99548 -998.99548 CORR. COEFFICIENT : -7.51491975E-02 -7.51491975E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.77645 249.93566 -1251.71211 302.70360 DYNA PROP> 21.14412 -999.85554 257.08798 1.92091 208.43478 DYNA INTERN> 82.20555 109.94045 0.00000 34.60623 37.14478 DYNA EXTERN> -178.80551 -1184.38414 0.00000 -152.41948 0.00000 DYNA PRESS> 0.00000 -138.95652 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 -1001.10951 238.60519 -1239.71470 288.98097 DYNA PROP> 21.77763 -998.85822 246.21182 2.25129 327.09074 DYNA INTERN> 84.60625 120.78041 0.00000 32.68299 30.59069 DYNA EXTERN> -179.19224 -1177.34046 0.00000 -151.84234 0.00000 DYNA PRESS> 0.00000 -218.06049 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 -1001.68758 252.99209 -1254.67967 306.40532 DYNA PROP> 20.91257 -998.84116 259.89487 2.84643 86.73754 DYNA INTERN> 67.03459 111.20595 0.00000 43.62877 28.34291 DYNA EXTERN> -178.60869 -1177.43515 0.00000 -148.84806 0.00000 DYNA PRESS> 0.00000 -57.82502 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> 846200 1692.40000 -1001.68758 252.99209 -1254.67967 306.40532 DYNA PROP> 20.91257 -1000.06752 259.89487 1.62006 86.73754 DYNA INTERN> 67.03459 111.20595 0.00000 43.62877 28.34291 DYNA EXTERN> -178.60869 -1177.43515 0.00000 -148.84806 0.00000 DYNA PRESS> 0.00000 -57.82502 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 -1001.01588 229.07898 -1230.09486 277.44353 DYNA PROP> 22.25882 -998.85190 236.58034 2.16398 736.94479 DYNA INTERN> 102.73348 108.51974 0.00000 41.49077 32.92987 DYNA EXTERN> -180.29064 -1186.91662 0.00000 -148.56145 0.00000 DYNA PRESS> 0.00000 -491.29653 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 -1001.21133 248.65635 -1249.86768 301.15420 DYNA PROP> 21.78927 -998.87526 255.93182 2.33607 426.37623 DYNA INTERN> 85.03849 114.35643 0.00000 34.76905 28.20647 DYNA EXTERN> -173.70790 -1192.99893 0.00000 -145.53128 0.00000 DYNA PRESS> 0.00000 -284.25082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.21133 248.65635 -1249.86768 301.15420 DYNA PROP> 21.78927 -998.26720 255.93182 2.94413 426.37623 DYNA INTERN> 85.03849 114.35643 0.00000 34.76905 28.20647 DYNA EXTERN> -173.70790 -1192.99893 0.00000 -145.53128 0.00000 DYNA PRESS> 0.00000 -284.25082 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 -1001.61573 250.92443 -1252.54017 303.90113 DYNA PROP> 21.39961 -998.82928 257.78849 2.78646 334.86765 DYNA INTERN> 90.90555 100.31340 0.00000 38.62075 30.48629 DYNA EXTERN> -176.32469 -1189.74871 0.00000 -146.79276 0.00000 DYNA PRESS> 0.00000 -223.24510 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 -1001.31953 253.67891 -1254.99844 307.23715 DYNA PROP> 21.59321 -998.91066 260.96255 2.40887 190.60277 DYNA INTERN> 79.72054 121.28856 0.00000 25.26510 37.41999 DYNA EXTERN> -177.36389 -1193.23616 0.00000 -148.09257 0.00000 DYNA PRESS> 0.00000 -127.06852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.31953 253.67891 -1254.99844 307.23715 DYNA PROP> 21.59321 -1000.01358 260.96255 1.30595 190.60277 DYNA INTERN> 79.72054 121.28856 0.00000 25.26510 37.41999 DYNA EXTERN> -177.36389 -1193.23616 0.00000 -148.09257 0.00000 DYNA PRESS> 0.00000 -127.06852 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 -1001.49975 245.00357 -1246.50332 296.73022 DYNA PROP> 21.58762 -998.93294 252.27413 2.56681 -5.58513 DYNA INTERN> 82.07701 116.56868 0.00000 33.51953 37.65050 DYNA EXTERN> -180.57037 -1184.94005 0.00000 -150.80860 0.00000 DYNA PRESS> 0.00000 3.72342 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 -1000.83636 240.33353 -1241.16989 291.07421 DYNA PROP> 22.71456 -999.09246 248.19188 1.74390 690.04746 DYNA INTERN> 90.98898 105.96147 0.00000 38.42832 47.02305 DYNA EXTERN> -190.54995 -1179.45194 0.00000 -153.56981 0.00000 DYNA PRESS> 0.00000 -460.03164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.83636 240.33353 -1241.16989 291.07421 DYNA PROP> 22.71456 -998.98568 248.19188 1.85068 690.04746 DYNA INTERN> 90.98898 105.96147 0.00000 38.42832 47.02305 DYNA EXTERN> -190.54995 -1179.45194 0.00000 -153.56981 0.00000 DYNA PRESS> 0.00000 -460.03164 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 -1001.94747 245.50848 -1247.45595 297.34173 DYNA PROP> 21.59771 -999.01523 252.38664 2.93224 194.97198 DYNA INTERN> 88.47052 102.67670 0.00000 36.74830 34.10453 DYNA EXTERN> -178.69112 -1178.29932 0.00000 -152.46556 0.00000 DYNA PRESS> 0.00000 -129.98132 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 -1001.28282 235.43632 -1236.71914 285.14307 DYNA PROP> 22.06930 -999.07648 242.83734 2.20635 304.74063 DYNA INTERN> 83.22948 123.64698 0.00000 38.46356 29.40120 DYNA EXTERN> -175.45946 -1183.95519 0.00000 -152.04570 0.00000 DYNA PRESS> 0.00000 -203.16042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.36330 243.98570 -1245.34900 295.49745 AVER PROP> 21.59124 -998.92341 251.30632 2.43988 258.33829 AVER INTERN> 81.95867 115.06413 0.00000 36.47960 34.44032 AVER EXTERN> -179.65129 -1183.53539 0.00000 -150.10504 0.00000 AVER PRESS> 0.00000 -172.22553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1694.00000 0.42751 8.72370 9.00014 10.56550 FLUC PROP> 0.67569 0.09252 8.45609 0.45695 258.14121 FLUC INTERN> 6.66734 8.10667 0.00000 4.12056 3.96213 FLUC EXTERN> 6.98506 7.30951 0.00000 2.64690 0.00000 FLUC PRESS> 0.00000 172.09414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95515268E-04 -1.95515268E-04 E AT STEP 0 : -998.82556 -998.82556 CORR. COEFFICIENT : -0.61001478 -0.61001478 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.28282 235.43632 -1236.71914 285.14307 DYNA PROP> 22.06930 -999.50557 242.83734 1.77725 304.74063 DYNA INTERN> 83.22948 123.64698 0.00000 38.46356 29.40120 DYNA EXTERN> -175.45946 -1183.95519 0.00000 -152.04570 0.00000 DYNA PRESS> 0.00000 -203.16042 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 -1001.94972 260.53142 -1262.48114 315.53640 DYNA PROP> 20.81597 -999.02277 267.22875 2.92695 603.52496 DYNA INTERN> 79.38876 104.06910 0.00000 36.66299 37.34375 DYNA EXTERN> -183.52752 -1184.23950 0.00000 -152.17873 0.00000 DYNA PRESS> 0.00000 -402.34997 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 -1002.05947 244.17389 -1246.23336 295.72536 DYNA PROP> 20.74845 -998.98560 250.64371 3.07388 286.14894 DYNA INTERN> 79.85547 107.23212 0.00000 35.38551 39.14497 DYNA EXTERN> -153.30477 -1203.76362 0.00000 -150.78304 0.00000 DYNA PRESS> 0.00000 -190.76596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.05947 244.17389 -1246.23336 295.72536 DYNA PROP> 20.74845 -1001.81685 250.64371 0.24263 286.14894 DYNA INTERN> 79.85547 107.23212 0.00000 35.38551 39.14497 DYNA EXTERN> -153.30477 -1203.76362 0.00000 -150.78304 0.00000 DYNA PRESS> 0.00000 -190.76596 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 -1001.30935 231.92418 -1233.23352 280.88942 DYNA PROP> 21.30316 -999.01942 238.80245 2.28992 818.96182 DYNA INTERN> 93.62493 101.95496 0.00000 35.46679 41.54430 DYNA EXTERN> -178.97985 -1173.01472 0.00000 -153.82993 0.00000 DYNA PRESS> 0.00000 -545.97455 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 -1001.15969 243.34665 -1244.50634 294.72348 DYNA PROP> 21.31292 -999.04411 250.41756 2.11558 213.12319 DYNA INTERN> 88.10704 102.02532 0.00000 40.73141 29.53628 DYNA EXTERN> -172.56105 -1179.23847 0.00000 -153.10686 0.00000 DYNA PRESS> 0.00000 -142.08213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.15969 243.34665 -1244.50634 294.72348 DYNA PROP> 21.31292 -997.12789 250.41756 4.03180 213.12319 DYNA INTERN> 88.10704 102.02532 0.00000 40.73141 29.53628 DYNA EXTERN> -172.56105 -1179.23847 0.00000 -153.10686 0.00000 DYNA PRESS> 0.00000 -142.08213 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 -1001.47705 245.33407 -1246.81112 297.13049 DYNA PROP> 20.85211 -998.95222 252.09962 2.52483 621.73976 DYNA INTERN> 86.55912 100.26639 0.00000 33.34896 39.23407 DYNA EXTERN> -166.59870 -1188.36943 0.00000 -151.25153 0.00000 DYNA PRESS> 0.00000 -414.49318 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 -1001.92475 257.00868 -1258.93343 311.26992 DYNA PROP> 20.04475 -998.99251 263.15388 2.93224 195.20311 DYNA INTERN> 71.66204 111.45764 0.00000 39.39594 40.95852 DYNA EXTERN> -179.48170 -1192.53350 0.00000 -150.39237 0.00000 DYNA PRESS> 0.00000 -130.13541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.92475 257.00868 -1258.93343 311.26992 DYNA PROP> 20.04475 -998.78777 263.15388 3.13698 195.20311 DYNA INTERN> 71.66204 111.45764 0.00000 39.39594 40.95852 DYNA EXTERN> -179.48170 -1192.53350 0.00000 -150.39237 0.00000 DYNA PRESS> 0.00000 -130.13541 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 -1001.83092 255.80968 -1257.64060 309.81777 DYNA PROP> 20.55555 -998.97764 262.06922 2.85328 -333.85229 DYNA INTERN> 71.09298 109.96699 0.00000 30.24542 35.60332 DYNA EXTERN> -175.49548 -1180.69781 0.00000 -148.35601 0.00000 DYNA PRESS> 0.00000 222.56819 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 -1001.23748 230.65262 -1231.89010 279.34941 DYNA PROP> 20.79603 -998.86203 237.23170 2.37546 -19.41051 DYNA INTERN> 79.18502 114.31338 0.00000 40.15646 38.74562 DYNA EXTERN> -170.29727 -1182.30907 0.00000 -151.68426 0.00000 DYNA PRESS> 0.00000 12.94034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.23748 230.65262 -1231.89010 279.34941 DYNA PROP> 20.79603 -997.45875 237.23170 3.77873 -19.41051 DYNA INTERN> 79.18502 114.31338 0.00000 40.15646 38.74562 DYNA EXTERN> -170.29727 -1182.30907 0.00000 -151.68426 0.00000 DYNA PRESS> 0.00000 12.94034 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 -1001.80641 247.91200 -1249.71842 300.25270 DYNA PROP> 20.12290 -998.94792 254.13095 2.85849 302.56407 DYNA INTERN> 68.04689 118.70065 0.00000 34.11662 34.19402 DYNA EXTERN> -177.67051 -1170.18590 0.00000 -156.92018 0.00000 DYNA PRESS> 0.00000 -201.70938 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 -1001.39096 245.85332 -1247.24428 297.75937 DYNA PROP> 20.43450 -998.82825 252.35537 2.56272 418.71560 DYNA INTERN> 76.51814 119.03143 0.00000 32.86686 35.46275 DYNA EXTERN> -179.26195 -1177.58793 0.00000 -154.27359 0.00000 DYNA PRESS> 0.00000 -279.14373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.30269 242.02967 -1243.33236 293.12845 AVER PROP> 21.12457 -999.00675 248.91696 2.29594 260.53462 AVER INTERN> 80.23937 111.53747 0.00000 37.07914 36.80072 AVER EXTERN> -173.78218 -1183.00526 0.00000 -152.20163 0.00000 AVER PRESS> 0.00000 -173.68975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1696.00000 0.37545 8.14535 8.39665 9.86504 FLUC PROP> 0.67450 0.06054 7.93022 0.40370 241.97066 FLUC INTERN> 6.37224 6.70893 0.00000 4.24664 3.93422 FLUC EXTERN> 6.54632 8.13317 0.00000 2.40607 0.00000 FLUC PRESS> 0.00000 161.31377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.35684078E-05 7.35684078E-05 E AT STEP 0 : -999.04357 -999.04357 CORR. COEFFICIENT : 0.35077918 0.35077918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.39096 245.85332 -1247.24428 297.75937 DYNA PROP> 20.43450 -1000.37664 252.35537 1.01432 418.71560 DYNA INTERN> 76.51814 119.03143 0.00000 32.86686 35.46275 DYNA EXTERN> -179.26195 -1177.58793 0.00000 -154.27359 0.00000 DYNA PRESS> 0.00000 -279.14373 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 -1000.90875 228.80351 -1229.71227 277.10990 DYNA PROP> 21.47428 -998.88556 235.86755 2.02319 191.31281 DYNA INTERN> 82.18104 109.53699 0.00000 39.72879 34.51373 DYNA EXTERN> -157.74204 -1184.54850 0.00000 -153.38227 0.00000 DYNA PRESS> 0.00000 -127.54187 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 -1001.11218 237.91935 -1239.03153 288.15033 DYNA PROP> 20.61574 -999.02072 244.64387 2.09146 40.68703 DYNA INTERN> 78.72062 117.44536 0.00000 39.58811 29.75940 DYNA EXTERN> -165.13433 -1184.33974 0.00000 -155.07095 0.00000 DYNA PRESS> 0.00000 -27.12469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.11218 237.91935 -1239.03153 288.15033 DYNA PROP> 20.61574 -998.60130 244.64387 2.51089 40.68703 DYNA INTERN> 78.72062 117.44536 0.00000 39.58811 29.75940 DYNA EXTERN> -165.13433 -1184.33974 0.00000 -155.07095 0.00000 DYNA PRESS> 0.00000 -27.12469 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 -1001.74092 239.16718 -1240.90809 289.66161 DYNA PROP> 19.95346 -999.06098 245.56138 2.67994 403.28815 DYNA INTERN> 74.63675 117.17931 0.00000 37.69128 33.79015 DYNA EXTERN> -176.94415 -1169.13222 0.00000 -158.12921 0.00000 DYNA PRESS> 0.00000 -268.85877 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 -1001.96489 247.36354 -1249.32843 299.58844 DYNA PROP> 19.62190 -999.02034 253.65811 2.94455 593.41425 DYNA INTERN> 75.61785 101.01542 0.00000 40.43147 36.74568 DYNA EXTERN> -170.94845 -1175.31407 0.00000 -156.87633 0.00000 DYNA PRESS> 0.00000 -395.60950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96489 247.36354 -1249.32843 299.58844 DYNA PROP> 19.62190 -1000.14045 253.65811 1.82444 593.41425 DYNA INTERN> 75.61785 101.01542 0.00000 40.43147 36.74568 DYNA EXTERN> -170.94845 -1175.31407 0.00000 -156.87633 0.00000 DYNA PRESS> 0.00000 -395.60950 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 -1001.26231 253.76475 -1255.02705 307.34110 DYNA PROP> 20.72877 -999.03200 260.64294 2.23031 146.42487 DYNA INTERN> 75.81783 108.06014 0.00000 41.55301 33.67249 DYNA EXTERN> -185.65625 -1172.39576 0.00000 -156.07851 0.00000 DYNA PRESS> 0.00000 -97.61658 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 -1000.99539 243.53103 -1244.52643 294.94679 DYNA PROP> 21.07955 -999.01823 250.51276 1.97716 488.63587 DYNA INTERN> 75.58667 122.49084 0.00000 38.30737 33.46313 DYNA EXTERN> -181.74339 -1179.52699 0.00000 -153.10405 0.00000 DYNA PRESS> 0.00000 -325.75725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99539 243.53103 -1244.52643 294.94679 DYNA PROP> 21.07955 -998.61278 250.51276 2.38261 488.63587 DYNA INTERN> 75.58667 122.49084 0.00000 38.30737 33.46313 DYNA EXTERN> -181.74339 -1179.52699 0.00000 -153.10405 0.00000 DYNA PRESS> 0.00000 -325.75725 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 -1000.74929 241.77256 -1242.52185 292.81706 DYNA PROP> 21.57483 -998.86387 248.98385 1.88542 -65.69229 DYNA INTERN> 75.57107 125.52016 0.00000 28.72659 39.11548 DYNA EXTERN> -172.42630 -1189.02784 0.00000 -150.00101 0.00000 DYNA PRESS> 0.00000 43.79486 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 -1001.07471 239.27322 -1240.34792 289.79003 DYNA PROP> 20.69083 -998.74439 246.02433 2.33031 -96.33653 DYNA INTERN> 69.21851 110.88047 0.00000 41.15577 36.84384 DYNA EXTERN> -178.23228 -1168.87813 0.00000 -151.33610 0.00000 DYNA PRESS> 0.00000 64.22435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.07471 239.27322 -1240.34792 289.79003 DYNA PROP> 20.69083 -995.97641 246.02433 5.09830 -96.33653 DYNA INTERN> 69.21851 110.88047 0.00000 41.15577 36.84384 DYNA EXTERN> -178.23228 -1168.87813 0.00000 -151.33610 0.00000 DYNA PRESS> 0.00000 64.22435 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 -1000.46852 232.71361 -1233.18213 281.84553 DYNA PROP> 22.32425 -998.93259 240.39255 1.53593 618.37381 DYNA INTERN> 88.87348 111.96100 0.00000 42.06833 38.72558 DYNA EXTERN> -175.24045 -1189.05578 0.00000 -150.51429 0.00000 DYNA PRESS> 0.00000 -412.24920 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 -1001.40428 248.49280 -1249.89708 300.95611 DYNA PROP> 20.76867 -998.85699 255.23276 2.54729 112.44048 DYNA INTERN> 77.87518 107.82839 0.00000 41.76151 37.24285 DYNA EXTERN> -170.64844 -1195.93850 0.00000 -148.01807 0.00000 DYNA PRESS> 0.00000 -74.96032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.21976 242.36212 -1243.58187 293.53109 AVER PROP> 20.93566 -998.94798 249.17595 2.27178 241.95267 AVER INTERN> 77.88079 111.45011 0.00000 39.45926 36.82152 AVER EXTERN> -174.76338 -1180.90035 0.00000 -153.52983 0.00000 AVER PRESS> 0.00000 -161.30178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1698.00000 0.37665 8.54467 8.75664 10.34867 FLUC PROP> 0.64715 0.11165 8.36132 0.40072 254.79232 FLUC INTERN> 6.07380 7.22038 0.00000 4.30677 4.12955 FLUC EXTERN> 6.91451 6.80731 0.00000 2.63695 0.00000 FLUC PRESS> 0.00000 169.86155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80452828E-04 1.80452828E-04 E AT STEP 0 : -999.03830 -999.03830 CORR. COEFFICIENT : 0.46655540 0.46655540 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.40428 248.49280 -1249.89708 300.95611 DYNA PROP> 20.76867 -998.58901 255.23276 2.81527 112.44048 DYNA INTERN> 77.87518 107.82839 0.00000 41.76151 37.24285 DYNA EXTERN> -170.64844 -1195.93850 0.00000 -148.01807 0.00000 DYNA PRESS> 0.00000 -74.96032 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 -1000.88786 243.86096 -1244.74882 295.34637 DYNA PROP> 21.88803 -998.86592 251.13550 2.02194 -55.80222 DYNA INTERN> 88.86635 107.78040 0.00000 40.61021 28.83161 DYNA EXTERN> -181.20318 -1184.11265 0.00000 -145.52156 0.00000 DYNA PRESS> 0.00000 37.20148 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 -1001.73809 257.66782 -1259.40591 312.06823 DYNA PROP> 20.67838 -998.75772 264.23839 2.98036 401.48966 DYNA INTERN> 70.26410 103.95107 0.00000 36.31101 38.50117 DYNA EXTERN> -183.72330 -1178.43811 0.00000 -146.27184 0.00000 DYNA PRESS> 0.00000 -267.65977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.73809 257.66782 -1259.40591 312.06823 DYNA PROP> 20.67838 -996.68208 264.23839 5.05600 401.48966 DYNA INTERN> 70.26410 103.95107 0.00000 36.31101 38.50117 DYNA EXTERN> -183.72330 -1178.43811 0.00000 -146.27184 0.00000 DYNA PRESS> 0.00000 -267.65977 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 -1001.55994 255.40695 -1256.96688 309.33002 DYNA PROP> 20.69494 -998.89836 262.25600 2.66158 443.27158 DYNA INTERN> 72.83411 118.88421 0.00000 37.93643 34.66628 DYNA EXTERN> -177.57154 -1194.67641 0.00000 -149.03996 0.00000 DYNA PRESS> 0.00000 -295.51439 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 -1000.88571 233.99650 -1234.88221 283.39927 DYNA PROP> 21.83736 -998.84858 241.61095 2.03713 387.79378 DYNA INTERN> 82.77604 110.55992 0.00000 37.62689 40.18991 DYNA EXTERN> -171.64324 -1183.03218 0.00000 -151.35954 0.00000 DYNA PRESS> 0.00000 -258.52919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849400 1698.80000 -1000.88571 233.99650 -1234.88221 283.39927 DYNA PROP> 21.83736 -998.53008 241.61095 2.35563 387.79378 DYNA INTERN> 82.77604 110.55992 0.00000 37.62689 40.18991 DYNA EXTERN> -171.64324 -1183.03218 0.00000 -151.35954 0.00000 DYNA PRESS> 0.00000 -258.52919 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 -1001.85198 256.34498 -1258.19696 310.46610 DYNA PROP> 20.40222 -998.89211 263.04615 2.95986 257.27758 DYNA INTERN> 71.75244 113.97527 0.00000 35.63911 30.61083 DYNA EXTERN> -179.24743 -1174.82855 0.00000 -156.09863 0.00000 DYNA PRESS> 0.00000 -171.51839 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 -1000.88568 244.67013 -1245.55580 296.32637 DYNA PROP> 22.37345 -998.92638 252.35262 1.95930 359.70597 DYNA INTERN> 84.96145 111.74787 0.00000 31.60538 32.25793 DYNA EXTERN> -181.11882 -1168.57802 0.00000 -156.43160 0.00000 DYNA PRESS> 0.00000 -239.80398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.88568 244.67013 -1245.55580 296.32637 DYNA PROP> 22.37345 -997.25869 252.35262 3.62698 359.70597 DYNA INTERN> 84.96145 111.74787 0.00000 31.60538 32.25793 DYNA EXTERN> -181.11882 -1168.57802 0.00000 -156.43160 0.00000 DYNA PRESS> 0.00000 -239.80398 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 -1001.31015 253.90904 -1255.21919 307.51586 DYNA PROP> 21.61630 -998.83227 261.05047 2.47788 212.84844 DYNA INTERN> 75.49006 104.30416 0.00000 32.13790 42.99505 DYNA EXTERN> -182.63066 -1174.14042 0.00000 -153.37529 0.00000 DYNA PRESS> 0.00000 -141.89896 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 -1000.98784 235.26329 -1236.25113 284.93351 DYNA PROP> 21.43455 -998.88379 242.51446 2.10405 410.90190 DYNA INTERN> 85.10801 110.17079 0.00000 35.15252 44.23832 DYNA EXTERN> -169.84805 -1191.51244 0.00000 -149.56028 0.00000 DYNA PRESS> 0.00000 -273.93460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.98784 235.26329 -1236.25113 284.93351 DYNA PROP> 21.43455 -998.63205 242.51446 2.35579 410.90190 DYNA INTERN> 85.10801 110.17079 0.00000 35.15252 44.23832 DYNA EXTERN> -169.84805 -1191.51244 0.00000 -149.56028 0.00000 DYNA PRESS> 0.00000 -273.93460 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 -1001.21796 233.31356 -1234.53153 282.57214 DYNA PROP> 20.74114 -998.81244 240.37490 2.40553 376.53422 DYNA INTERN> 83.70245 122.16261 0.00000 39.06153 40.76696 DYNA EXTERN> -187.69663 -1182.79018 0.00000 -149.73826 0.00000 DYNA PRESS> 0.00000 -251.02281 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 -1001.49853 245.28357 -1246.78211 297.06933 DYNA PROP> 21.25724 -998.84466 252.01633 2.65387 658.98682 DYNA INTERN> 82.35291 106.77997 0.00000 40.53504 35.30704 DYNA EXTERN> -180.39778 -1180.27991 0.00000 -151.07937 0.00000 DYNA PRESS> 0.00000 -439.32454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.24384 243.55334 -1244.79718 294.97380 AVER PROP> 21.37401 -998.87478 250.66051 2.36906 248.97453 AVER INTERN> 79.22694 113.00941 0.00000 37.52902 36.96943 AVER EXTERN> -177.53696 -1183.57013 0.00000 -150.42489 0.00000 AVER PRESS> 0.00000 -165.98302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1700.00000 0.37732 8.86755 9.09544 10.73973 FLUC PROP> 0.64979 0.05306 8.65849 0.40914 233.84694 FLUC INTERN> 5.83475 7.30088 0.00000 4.12425 4.23964 FLUC EXTERN> 6.50162 8.29067 0.00000 3.72932 0.00000 FLUC PRESS> 0.00000 155.89796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.31868212E-05 4.31868212E-05 E AT STEP 0 : -998.89639 -998.89639 CORR. COEFFICIENT : 0.23497781 0.23497781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.49853 245.28357 -1246.78211 297.06933 DYNA PROP> 21.25724 -998.77970 252.01633 2.71884 658.98682 DYNA INTERN> 82.35291 106.77997 0.00000 40.53504 35.30704 DYNA EXTERN> -180.39778 -1180.27991 0.00000 -151.07937 0.00000 DYNA PRESS> 0.00000 -439.32454 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 -1001.77482 261.27166 -1263.04649 316.43293 DYNA PROP> 20.57158 -998.72492 267.84619 3.04990 -133.32002 DYNA INTERN> 72.42430 103.73926 0.00000 41.03908 30.77828 DYNA EXTERN> -172.27255 -1188.67601 0.00000 -150.07885 0.00000 DYNA PRESS> 0.00000 88.88001 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 -1000.48318 231.68860 -1232.17178 280.60411 DYNA PROP> 23.12814 -998.90624 239.66326 1.57694 279.61265 DYNA INTERN> 91.62007 106.46912 0.00000 40.58167 45.95716 DYNA EXTERN> -173.25909 -1193.43009 0.00000 -150.11062 0.00000 DYNA PRESS> 0.00000 -186.40844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.48318 231.68860 -1232.17178 280.60411 DYNA PROP> 23.12814 -998.94619 239.66326 1.53699 279.61265 DYNA INTERN> 91.62007 106.46912 0.00000 40.58167 45.95716 DYNA EXTERN> -173.25909 -1193.43009 0.00000 -150.11062 0.00000 DYNA PRESS> 0.00000 -186.40844 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 -1001.08516 243.61913 -1244.70429 295.05348 DYNA PROP> 21.60767 -998.74866 250.49614 2.33649 454.93159 DYNA INTERN> 86.37533 105.82619 0.00000 34.37914 37.39976 DYNA EXTERN> -167.80933 -1191.60765 0.00000 -149.26773 0.00000 DYNA PRESS> 0.00000 -303.28773 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 -1001.12528 248.13072 -1249.25601 300.51760 DYNA PROP> 20.53133 -998.89964 254.86094 2.22564 253.54775 DYNA INTERN> 76.91534 106.76623 0.00000 44.58129 36.84866 DYNA EXTERN> -177.07067 -1187.46818 0.00000 -149.82869 0.00000 DYNA PRESS> 0.00000 -169.03183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.12528 248.13072 -1249.25601 300.51760 DYNA PROP> 20.53133 -999.72538 254.86094 1.39991 253.54775 DYNA INTERN> 76.91534 106.76623 0.00000 44.58129 36.84866 DYNA EXTERN> -177.07067 -1187.46818 0.00000 -149.82869 0.00000 DYNA PRESS> 0.00000 -169.03183 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 -1000.54843 230.54903 -1231.09745 279.22394 DYNA PROP> 21.65195 -999.02596 237.82479 1.52247 228.52464 DYNA INTERN> 85.38163 123.21568 0.00000 42.00729 37.74818 DYNA EXTERN> -185.50640 -1181.67486 0.00000 -152.26897 0.00000 DYNA PRESS> 0.00000 -152.34976 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 -1001.35588 254.40443 -1255.76031 308.11585 DYNA PROP> 20.73754 -999.02321 261.02074 2.33267 664.73171 DYNA INTERN> 82.15582 104.06874 0.00000 38.05981 39.91688 DYNA EXTERN> -184.66731 -1183.43558 0.00000 -151.85867 0.00000 DYNA PRESS> 0.00000 -443.15447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.35588 254.40443 -1255.76031 308.11585 DYNA PROP> 20.73754 -999.01801 261.02074 2.33787 664.73171 DYNA INTERN> 82.15582 104.06874 0.00000 38.05981 39.91688 DYNA EXTERN> -184.66731 -1183.43558 0.00000 -151.85867 0.00000 DYNA PRESS> 0.00000 -443.15447 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 -1000.46008 241.94204 -1242.40212 293.02232 DYNA PROP> 21.76442 -999.06816 249.27805 1.39192 454.46341 DYNA INTERN> 84.45857 112.68774 0.00000 38.04736 43.05201 DYNA EXTERN> -189.32591 -1180.12217 0.00000 -151.19971 0.00000 DYNA PRESS> 0.00000 -302.97561 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 -1000.54932 232.33372 -1232.88305 281.38543 DYNA PROP> 21.41841 -998.92319 239.62114 1.62613 536.62638 DYNA INTERN> 81.31640 124.88560 0.00000 37.48654 45.10199 DYNA EXTERN> -185.06390 -1188.80814 0.00000 -147.80154 0.00000 DYNA PRESS> 0.00000 -357.75092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.54932 232.33372 -1232.88305 281.38543 DYNA PROP> 21.41841 -996.18878 239.62114 4.36054 536.62638 DYNA INTERN> 81.31640 124.88560 0.00000 37.48654 45.10199 DYNA EXTERN> -185.06390 -1188.80814 0.00000 -147.80154 0.00000 DYNA PRESS> 0.00000 -357.75092 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 -1000.76413 243.81424 -1244.57837 295.28979 DYNA PROP> 20.50162 -998.81077 250.76834 1.95336 126.56247 DYNA INTERN> 74.37664 118.76876 0.00000 35.91308 35.67298 DYNA EXTERN> -183.88319 -1177.06426 0.00000 -148.36239 0.00000 DYNA PRESS> 0.00000 -84.37498 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 -1000.92091 249.32619 -1250.24710 301.96545 DYNA PROP> 20.28662 -998.74047 256.11077 2.18044 404.34513 DYNA INTERN> 79.97954 103.16315 0.00000 31.34827 36.98580 DYNA EXTERN> -171.58156 -1179.46270 0.00000 -150.67960 0.00000 DYNA PRESS> 0.00000 -269.56342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.14212 244.44263 -1245.58475 296.05085 AVER PROP> 20.92386 -998.87064 251.25981 2.27148 241.90597 AVER INTERN> 78.83800 114.14679 0.00000 38.43346 36.36385 AVER EXTERN> -177.96901 -1185.42983 0.00000 -149.96802 0.00000 AVER PRESS> 0.00000 -161.27065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1702.00000 0.41460 8.83301 9.09234 10.69788 FLUC PROP> 0.75402 0.09914 8.58308 0.44932 264.87348 FLUC INTERN> 6.46395 7.28363 0.00000 3.45740 4.45605 FLUC EXTERN> 7.24016 7.21965 0.00000 1.53174 0.00000 FLUC PRESS> 0.00000 176.58232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.85791101E-05 -2.85791101E-05 E AT STEP 0 : -998.85634 -998.85634 CORR. COEFFICIENT : -8.32148624E-02 -8.32148624E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92091 249.32619 -1250.24710 301.96545 DYNA PROP> 20.28662 -1000.29448 256.11077 0.62643 404.34513 DYNA INTERN> 79.97954 103.16315 0.00000 31.34827 36.98580 DYNA EXTERN> -171.58156 -1179.46270 0.00000 -150.67960 0.00000 DYNA PRESS> 0.00000 -269.56342 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 -1001.00264 242.07147 -1243.07411 293.17907 DYNA PROP> 20.84233 -998.75453 249.02660 2.24811 472.57497 DYNA INTERN> 66.27860 126.73326 0.00000 34.68599 36.40015 DYNA EXTERN> -180.88008 -1175.30758 0.00000 -150.98446 0.00000 DYNA PRESS> 0.00000 -315.04998 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 -1001.18369 243.35791 -1244.54160 294.73711 DYNA PROP> 20.99695 -998.78894 250.28927 2.39476 -170.87417 DYNA INTERN> 74.54464 113.98954 0.00000 29.59075 34.20409 DYNA EXTERN> -180.55534 -1164.18095 0.00000 -152.13434 0.00000 DYNA PRESS> 0.00000 113.91611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.18369 243.35791 -1244.54160 294.73711 DYNA PROP> 20.99695 -999.70725 250.28927 1.47644 -170.87417 DYNA INTERN> 74.54464 113.98954 0.00000 29.59075 34.20409 DYNA EXTERN> -180.55534 -1164.18095 0.00000 -152.13434 0.00000 DYNA PRESS> 0.00000 113.91611 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 -1001.01884 238.40062 -1239.41946 288.73321 DYNA PROP> 22.04358 -998.88383 245.77756 2.13502 425.29709 DYNA INTERN> 89.13020 113.01821 0.00000 35.44622 30.25171 DYNA EXTERN> -177.40297 -1175.34169 0.00000 -154.52115 0.00000 DYNA PRESS> 0.00000 -283.53139 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 -1001.78108 253.39318 -1255.17426 306.89109 DYNA PROP> 20.56108 -998.95230 260.23642 2.82878 170.16780 DYNA INTERN> 69.16633 105.97841 0.00000 34.21494 34.68080 DYNA EXTERN> -155.25115 -1192.24524 0.00000 -151.71834 0.00000 DYNA PRESS> 0.00000 -113.44520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851400 1702.80000 -1001.78108 253.39318 -1255.17426 306.89109 DYNA PROP> 20.56108 -1000.14811 260.23642 1.63297 170.16780 DYNA INTERN> 69.16633 105.97841 0.00000 34.21494 34.68080 DYNA EXTERN> -155.25115 -1192.24524 0.00000 -151.71834 0.00000 DYNA PRESS> 0.00000 -113.44520 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 -1001.29265 241.25025 -1242.54290 292.18447 DYNA PROP> 21.79069 -998.88201 248.61628 2.41064 632.14199 DYNA INTERN> 89.03669 107.62392 0.00000 43.13132 34.51802 DYNA EXTERN> -176.60842 -1187.92221 0.00000 -152.32222 0.00000 DYNA PRESS> 0.00000 -421.42799 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 -1001.36450 250.30681 -1251.67131 303.15311 DYNA PROP> 21.98744 -998.90600 257.60988 2.45850 192.91082 DYNA INTERN> 84.75556 100.96649 0.00000 40.97475 32.61560 DYNA EXTERN> -173.97244 -1185.43389 0.00000 -151.57739 0.00000 DYNA PRESS> 0.00000 -128.60721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.36450 250.30681 -1251.67131 303.15311 DYNA PROP> 21.98744 -999.98952 257.60988 1.37498 192.91082 DYNA INTERN> 84.75556 100.96649 0.00000 40.97475 32.61560 DYNA EXTERN> -173.97244 -1185.43389 0.00000 -151.57739 0.00000 DYNA PRESS> 0.00000 -128.60721 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 -1001.93960 252.18961 -1254.12921 305.43341 DYNA PROP> 20.76004 -998.73774 258.73457 3.20186 644.47181 DYNA INTERN> 83.98508 114.40112 0.00000 39.73067 34.45770 DYNA EXTERN> -197.58425 -1178.68576 0.00000 -150.43377 0.00000 DYNA PRESS> 0.00000 -429.64787 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 -1001.00205 252.83722 -1253.83927 306.21775 DYNA PROP> 21.75522 -998.72465 260.01081 2.27740 192.23822 DYNA INTERN> 78.12852 112.19701 0.00000 30.23709 32.15584 DYNA EXTERN> -172.27116 -1186.77282 0.00000 -147.51376 0.00000 DYNA PRESS> 0.00000 -128.15881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00205 252.83722 -1253.83927 306.21775 DYNA PROP> 21.75522 -999.23603 260.01081 1.76602 192.23822 DYNA INTERN> 78.12852 112.19701 0.00000 30.23709 32.15584 DYNA EXTERN> -172.27116 -1186.77282 0.00000 -147.51376 0.00000 DYNA PRESS> 0.00000 -128.15881 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 -1000.88484 233.82643 -1234.71127 283.19329 DYNA PROP> 21.82367 -998.65818 241.20723 2.22666 77.08627 DYNA INTERN> 91.44456 114.62878 0.00000 39.74859 36.32773 DYNA EXTERN> -171.50909 -1197.00265 0.00000 -148.34919 0.00000 DYNA PRESS> 0.00000 -51.39085 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 -1000.94401 238.08411 -1239.02812 288.34988 DYNA PROP> 22.45480 -998.84445 245.71974 2.09956 564.41500 DYNA INTERN> 89.08949 111.96482 0.00000 38.17406 37.99005 DYNA EXTERN> -169.28290 -1195.06868 0.00000 -151.89495 0.00000 DYNA PRESS> 0.00000 -376.27666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.19711 244.15732 -1245.35444 295.70531 AVER PROP> 21.39234 -998.81483 251.30361 2.38228 260.60889 AVER INTERN> 81.04173 114.50362 0.00000 36.89254 34.35353 AVER EXTERN> -178.64603 -1182.18785 0.00000 -151.31198 0.00000 AVER PRESS> 0.00000 -173.73926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1704.00000 0.42973 8.34533 8.60931 10.10725 FLUC PROP> 0.69675 0.10764 8.08457 0.45062 265.00268 FLUC INTERN> 6.61394 7.40313 0.00000 4.69932 4.18923 FLUC EXTERN> 7.59075 6.67413 0.00000 2.07597 0.00000 FLUC PRESS> 0.00000 176.66845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.87153076E-05 -1.87153076E-05 E AT STEP 0 : -998.80546 -998.80546 CORR. COEFFICIENT : -5.01898971E-02 -5.01898971E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.94401 238.08411 -1239.02812 288.34988 DYNA PROP> 22.45480 -998.63393 245.71974 2.31007 564.41500 DYNA INTERN> 89.08949 111.96482 0.00000 38.17406 37.99005 DYNA EXTERN> -169.28290 -1195.06868 0.00000 -151.89495 0.00000 DYNA PRESS> 0.00000 -376.27666 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 -1000.57868 226.34245 -1226.92113 274.12925 DYNA PROP> 22.72542 -998.84937 234.23878 1.72931 576.87827 DYNA INTERN> 88.18138 123.79957 0.00000 41.10414 33.76925 DYNA EXTERN> -185.27112 -1173.95027 0.00000 -154.55408 0.00000 DYNA PRESS> 0.00000 -384.58552 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 -1000.88831 242.97898 -1243.86729 294.27819 DYNA PROP> 21.56258 -998.74539 250.36744 2.14292 601.85541 DYNA INTERN> 84.66495 109.59541 0.00000 40.35909 40.64146 DYNA EXTERN> -169.84688 -1200.37260 0.00000 -148.90872 0.00000 DYNA PRESS> 0.00000 -401.23694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.88831 242.97898 -1243.86729 294.27819 DYNA PROP> 21.56258 -996.22325 250.36744 4.66506 601.85541 DYNA INTERN> 84.66495 109.59541 0.00000 40.35909 40.64146 DYNA EXTERN> -169.84688 -1200.37260 0.00000 -148.90872 0.00000 DYNA PRESS> 0.00000 -401.23694 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 -1001.52860 254.12042 -1255.64901 307.77187 DYNA PROP> 21.42881 -998.73418 260.91415 2.79442 255.03400 DYNA INTERN> 82.19761 111.32858 0.00000 40.61170 29.88444 DYNA EXTERN> -183.11717 -1186.73787 0.00000 -149.81631 0.00000 DYNA PRESS> 0.00000 -170.02267 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 -1001.45959 249.89936 -1251.35895 302.65963 DYNA PROP> 21.16705 -998.75626 256.57658 2.70333 113.13572 DYNA INTERN> 81.56179 112.28544 0.00000 33.83319 33.76404 DYNA EXTERN> -183.52915 -1177.64160 0.00000 -151.63267 0.00000 DYNA PRESS> 0.00000 -75.42381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.45959 249.89936 -1251.35895 302.65963 DYNA PROP> 21.16705 -998.20948 256.57658 3.25012 113.13572 DYNA INTERN> 81.56179 112.28544 0.00000 33.83319 33.76404 DYNA EXTERN> -183.52915 -1177.64160 0.00000 -151.63267 0.00000 DYNA PRESS> 0.00000 -75.42381 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 -1001.15519 248.38836 -1249.54355 300.82962 DYNA PROP> 21.12671 -998.82648 255.59217 2.32870 181.70163 DYNA INTERN> 76.75541 109.86172 0.00000 36.45094 33.28010 DYNA EXTERN> -174.28441 -1180.80088 0.00000 -150.80644 0.00000 DYNA PRESS> 0.00000 -121.13442 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 -1000.91842 235.83157 -1236.74999 285.62176 DYNA PROP> 21.92895 -998.87028 243.22537 2.04814 321.64597 DYNA INTERN> 76.62587 121.31647 0.00000 42.64201 31.53019 DYNA EXTERN> -178.10090 -1183.05593 0.00000 -147.70769 0.00000 DYNA PRESS> 0.00000 -214.43065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.91842 235.83157 -1236.74999 285.62176 DYNA PROP> 21.92895 -999.68545 243.22537 1.23298 321.64597 DYNA INTERN> 76.62587 121.31647 0.00000 42.64201 31.53019 DYNA EXTERN> -178.10090 -1183.05593 0.00000 -147.70769 0.00000 DYNA PRESS> 0.00000 -214.43065 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 -1001.23246 251.14727 -1252.37973 304.17101 DYNA PROP> 22.02689 -998.85122 258.25501 2.38124 199.15482 DYNA INTERN> 85.60267 99.26521 0.00000 45.78880 34.99047 DYNA EXTERN> -177.07443 -1191.18018 0.00000 -149.77226 0.00000 DYNA PRESS> 0.00000 -132.76988 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 -1000.94821 232.32575 -1233.27395 281.37577 DYNA PROP> 22.39896 -998.77494 239.80200 2.17327 176.95662 DYNA INTERN> 83.38451 118.38080 0.00000 39.23244 33.19758 DYNA EXTERN> -162.12044 -1196.89722 0.00000 -148.45162 0.00000 DYNA PRESS> 0.00000 -117.97108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852800 1705.60000 -1000.94821 232.32575 -1233.27395 281.37577 DYNA PROP> 22.39896 -996.62214 239.80200 4.32607 176.95662 DYNA INTERN> 83.38451 118.38080 0.00000 39.23244 33.19758 DYNA EXTERN> -162.12044 -1196.89722 0.00000 -148.45162 0.00000 DYNA PRESS> 0.00000 -117.97108 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 -1001.21964 237.06430 -1238.28394 287.11475 DYNA PROP> 21.63203 -998.92847 244.28535 2.29117 309.05558 DYNA INTERN> 78.96274 119.00256 0.00000 42.20868 31.11223 DYNA EXTERN> -177.96323 -1177.89727 0.00000 -153.70965 0.00000 DYNA PRESS> 0.00000 -206.03705 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 -1001.80106 252.56841 -1254.36947 305.89219 DYNA PROP> 20.68768 -998.87409 259.35796 2.92697 403.00834 DYNA INTERN> 78.02880 115.40979 0.00000 37.31906 33.78126 DYNA EXTERN> -179.41327 -1187.52746 0.00000 -151.96766 0.00000 DYNA PRESS> 0.00000 -268.67223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.19103 243.81629 -1245.00731 295.29227 AVER PROP> 21.56456 -998.79910 250.98863 2.39192 246.00330 AVER INTERN> 81.10632 112.58031 0.00000 39.91779 34.01645 AVER EXTERN> -177.25800 -1184.77056 0.00000 -150.59962 0.00000 AVER PRESS> 0.00000 -164.00220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1706.00000 0.41127 8.58160 8.84242 10.39339 FLUC PROP> 0.68741 0.08355 8.32881 0.44291 250.50700 FLUC INTERN> 6.37235 7.23287 0.00000 4.77232 3.91325 FLUC EXTERN> 7.35688 7.35666 0.00000 1.90853 0.00000 FLUC PRESS> 0.00000 167.00466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.65619346E-04 -1.65619346E-04 E AT STEP 0 : -998.71621 -998.71621 CORR. COEFFICIENT : -0.57225993 -0.57225993 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.80106 252.56841 -1254.36947 305.89219 DYNA PROP> 20.68768 -998.05417 259.35796 3.74689 403.00834 DYNA INTERN> 78.02880 115.40979 0.00000 37.31906 33.78126 DYNA EXTERN> -179.41327 -1187.52746 0.00000 -151.96766 0.00000 DYNA PRESS> 0.00000 -268.67223 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 -1001.11776 251.70888 -1252.82664 304.85119 DYNA PROP> 21.31754 -998.87640 258.72125 2.24136 184.34979 DYNA INTERN> 78.09069 112.52599 0.00000 34.13075 30.67305 DYNA EXTERN> -176.78261 -1177.51227 0.00000 -153.95224 0.00000 DYNA PRESS> 0.00000 -122.89986 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 -1000.77338 230.76766 -1231.54104 279.48874 DYNA PROP> 22.03912 -998.80537 238.06951 1.96801 478.86701 DYNA INTERN> 91.96557 112.46288 0.00000 38.17747 34.26782 DYNA EXTERN> -175.32156 -1180.03214 0.00000 -153.06107 0.00000 DYNA PRESS> 0.00000 -319.24467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77338 230.76766 -1231.54104 279.48874 DYNA PROP> 22.03912 -999.37601 238.06951 1.39737 478.86701 DYNA INTERN> 91.96557 112.46288 0.00000 38.17747 34.26782 DYNA EXTERN> -175.32156 -1180.03214 0.00000 -153.06107 0.00000 DYNA PRESS> 0.00000 -319.24467 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 -1000.72726 237.29452 -1238.02179 287.39359 DYNA PROP> 21.68296 -998.79714 244.57404 1.93012 603.73844 DYNA INTERN> 81.24884 115.59858 0.00000 33.70929 28.74782 DYNA EXTERN> -165.36999 -1178.33989 0.00000 -153.61645 0.00000 DYNA PRESS> 0.00000 -402.49230 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 -1001.14149 233.87395 -1235.01544 283.25084 DYNA PROP> 20.57057 -998.57090 240.51346 2.57059 381.36340 DYNA INTERN> 82.06112 100.41405 0.00000 42.82715 35.73873 DYNA EXTERN> -169.46929 -1177.17087 0.00000 -149.41633 0.00000 DYNA PRESS> 0.00000 -254.24227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853400 1706.80000 -1001.14149 233.87395 -1235.01544 283.25084 DYNA PROP> 20.57057 -999.49741 240.51346 1.64408 381.36340 DYNA INTERN> 82.06112 100.41405 0.00000 42.82715 35.73873 DYNA EXTERN> -169.46929 -1177.17087 0.00000 -149.41633 0.00000 DYNA PRESS> 0.00000 -254.24227 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 -1000.46679 248.88819 -1249.35498 301.43498 DYNA PROP> 22.35039 -998.82806 256.27031 1.63873 32.27507 DYNA INTERN> 80.50274 106.13826 0.00000 45.76526 32.30924 DYNA EXTERN> -171.29614 -1192.21040 0.00000 -150.56393 0.00000 DYNA PRESS> 0.00000 -21.51671 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 -1001.13541 256.06042 -1257.19584 310.12146 DYNA PROP> 21.06862 -998.95657 262.83250 2.17885 473.94792 DYNA INTERN> 80.00343 111.38639 0.00000 35.31264 23.25824 DYNA EXTERN> -177.39944 -1176.83727 0.00000 -152.91982 0.00000 DYNA PRESS> 0.00000 -315.96528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.13541 256.06042 -1257.19584 310.12146 DYNA PROP> 21.06862 -1000.13090 262.83250 1.00451 473.94792 DYNA INTERN> 80.00343 111.38639 0.00000 35.31264 23.25824 DYNA EXTERN> -177.39944 -1176.83727 0.00000 -152.91982 0.00000 DYNA PRESS> 0.00000 -315.96528 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 -1000.66859 234.24352 -1234.91210 283.69843 DYNA PROP> 21.71121 -998.87702 241.64016 1.79157 427.60722 DYNA INTERN> 81.78917 115.99343 0.00000 46.95807 35.32523 DYNA EXTERN> -177.41086 -1184.78606 0.00000 -152.78108 0.00000 DYNA PRESS> 0.00000 -285.07148 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 -1001.03057 228.72332 -1229.75388 277.01278 DYNA PROP> 20.90554 -998.88693 235.75372 2.14364 -49.93950 DYNA INTERN> 71.59841 121.56634 0.00000 45.05434 32.55225 DYNA EXTERN> -175.86191 -1172.22204 0.00000 -152.44127 0.00000 DYNA PRESS> 0.00000 33.29300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.03057 228.72332 -1229.75388 277.01278 DYNA PROP> 20.90554 -998.07268 235.75372 2.95789 -49.93950 DYNA INTERN> 71.59841 121.56634 0.00000 45.05434 32.55225 DYNA EXTERN> -175.86191 -1172.22204 0.00000 -152.44127 0.00000 DYNA PRESS> 0.00000 33.29300 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 -1001.52800 243.18459 -1244.71260 294.52721 DYNA PROP> 20.96545 -998.75746 249.89036 2.77054 -59.08596 DYNA INTERN> 78.65417 123.25116 0.00000 33.60928 38.20598 DYNA EXTERN> -170.82187 -1198.01202 0.00000 -149.59929 0.00000 DYNA PRESS> 0.00000 39.39064 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 -1000.99545 236.14908 -1237.14454 286.00632 DYNA PROP> 21.97165 -998.70303 243.24314 2.29242 313.99786 DYNA INTERN> 92.48768 95.73680 0.00000 30.66280 38.69141 DYNA EXTERN> -164.88069 -1180.18167 0.00000 -149.66086 0.00000 DYNA PRESS> 0.00000 -209.33191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.09909 242.06982 -1243.16891 293.17708 AVER PROP> 21.20727 -998.78993 249.00191 2.30916 256.62455 AVER INTERN> 81.22080 112.19685 0.00000 38.77867 33.94345 AVER EXTERN> -174.87978 -1182.48615 0.00000 -151.94275 0.00000 AVER PRESS> 0.00000 -171.08303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1708.00000 0.39567 8.80135 9.03076 10.65955 FLUC PROP> 0.65216 0.09678 8.56248 0.42322 256.75128 FLUC INTERN> 6.23149 6.05946 0.00000 4.60634 3.92763 FLUC EXTERN> 6.71936 7.67414 0.00000 1.65774 0.00000 FLUC PRESS> 0.00000 171.16752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.17858711E-05 -2.17858711E-05 E AT STEP 0 : -998.77903 -998.77903 CORR. COEFFICIENT : -6.49839385E-02 -6.49839385E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99545 236.14908 -1237.14454 286.00632 DYNA PROP> 21.97165 -1000.65405 243.24314 0.34140 313.99786 DYNA INTERN> 92.48768 95.73680 0.00000 30.66280 38.69141 DYNA EXTERN> -164.88069 -1180.18167 0.00000 -149.66086 0.00000 DYNA PRESS> 0.00000 -209.33191 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 -1001.28837 251.56508 -1252.85345 304.67703 DYNA PROP> 20.78914 -998.53640 258.31328 2.75197 -253.99521 DYNA INTERN> 81.21945 108.78809 0.00000 38.96260 31.46455 DYNA EXTERN> -177.71806 -1188.15121 0.00000 -147.41887 0.00000 DYNA PRESS> 0.00000 169.33014 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 -1001.25497 242.88045 -1244.13542 294.15885 DYNA PROP> 21.20923 -998.59763 249.76973 2.65733 673.28321 DYNA INTERN> 86.86663 112.87417 0.00000 33.77961 36.25654 DYNA EXTERN> -190.92138 -1172.01637 0.00000 -150.97462 0.00000 DYNA PRESS> 0.00000 -448.85547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.25497 242.88045 -1244.13542 294.15885 DYNA PROP> 21.20923 -997.48338 249.76973 3.77159 673.28321 DYNA INTERN> 86.86663 112.87417 0.00000 33.77961 36.25654 DYNA EXTERN> -190.92138 -1172.01637 0.00000 -150.97462 0.00000 DYNA PRESS> 0.00000 -448.85547 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 -1001.45230 255.82146 -1257.27376 309.83204 DYNA PROP> 21.13957 -998.57944 262.48268 2.87286 682.58926 DYNA INTERN> 86.82795 102.40857 0.00000 41.16730 31.83159 DYNA EXTERN> -186.24298 -1181.25523 0.00000 -152.01096 0.00000 DYNA PRESS> 0.00000 -455.05950 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 -1001.19112 250.47318 -1251.66431 303.35461 DYNA PROP> 21.48391 -998.68941 257.36691 2.50171 639.37433 DYNA INTERN> 80.05966 109.23772 0.00000 43.73471 31.55136 DYNA EXTERN> -182.18782 -1183.60365 0.00000 -150.45629 0.00000 DYNA PRESS> 0.00000 -426.24955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.19112 250.47318 -1251.66431 303.35461 DYNA PROP> 21.48391 -998.78605 257.36691 2.40507 639.37433 DYNA INTERN> 80.05966 109.23772 0.00000 43.73471 31.55136 DYNA EXTERN> -182.18782 -1183.60365 0.00000 -150.45629 0.00000 DYNA PRESS> 0.00000 -426.24955 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 -1000.39351 238.45388 -1238.84739 288.79772 DYNA PROP> 22.33119 -998.69393 245.86330 1.69958 137.23620 DYNA INTERN> 95.99597 105.38816 0.00000 34.26707 33.23509 DYNA EXTERN> -177.00062 -1180.72059 0.00000 -150.01245 0.00000 DYNA PRESS> 0.00000 -91.49080 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 -1001.42523 251.12874 -1252.55396 304.14857 DYNA PROP> 20.71555 -998.63244 257.85334 2.79279 305.50481 DYNA INTERN> 80.26920 111.40752 0.00000 38.61664 34.33615 DYNA EXTERN> -177.73350 -1188.36496 0.00000 -151.08500 0.00000 DYNA PRESS> 0.00000 -203.66987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.42523 251.12874 -1252.55396 304.14857 DYNA PROP> 20.71555 -997.06944 257.85334 4.35579 305.50481 DYNA INTERN> 80.26920 111.40752 0.00000 38.61664 34.33615 DYNA EXTERN> -177.73350 -1188.36496 0.00000 -151.08500 0.00000 DYNA PRESS> 0.00000 -203.66987 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 -1000.88293 248.19981 -1249.08274 300.60127 DYNA PROP> 21.67748 -998.74127 255.47012 2.14166 -145.09778 DYNA INTERN> 76.57523 115.78834 0.00000 33.13666 27.48284 DYNA EXTERN> -168.19412 -1180.62972 0.00000 -153.24197 0.00000 DYNA PRESS> 0.00000 96.73185 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 -1001.43166 244.56735 -1245.99900 296.20189 DYNA PROP> 21.16258 -998.67686 251.33565 2.75480 566.57337 DYNA INTERN> 89.06832 109.34567 0.00000 39.60226 28.04014 DYNA EXTERN> -168.80258 -1189.51089 0.00000 -153.74193 0.00000 DYNA PRESS> 0.00000 -377.71558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854800 1709.60000 -1001.43166 244.56735 -1245.99900 296.20189 DYNA PROP> 21.16258 -999.54021 251.33565 1.89144 566.57337 DYNA INTERN> 89.06832 109.34567 0.00000 39.60226 28.04014 DYNA EXTERN> -168.80258 -1189.51089 0.00000 -153.74193 0.00000 DYNA PRESS> 0.00000 -377.71558 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 -1000.78345 248.46028 -1249.24373 300.91673 DYNA PROP> 22.11237 -998.76723 255.81458 2.01622 933.51320 DYNA INTERN> 86.14473 111.43308 0.00000 33.77747 41.29124 DYNA EXTERN> -187.12211 -1181.29004 0.00000 -153.47810 0.00000 DYNA PRESS> 0.00000 -622.34213 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 -1001.00301 236.55139 -1237.55441 286.49356 DYNA PROP> 21.24739 -998.65735 243.47791 2.34566 206.56604 DYNA INTERN> 75.15289 109.28751 0.00000 46.10226 34.33414 DYNA EXTERN> -166.44971 -1187.34277 0.00000 -148.63872 0.00000 DYNA PRESS> 0.00000 -137.71069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.02358 243.64399 -1244.66757 295.08359 AVER PROP> 21.36774 -998.66807 250.70837 2.35551 245.78869 AVER INTERN> 81.08961 113.57273 0.00000 37.65592 33.72345 AVER EXTERN> -176.96979 -1182.86507 0.00000 -150.87442 0.00000 AVER PRESS> 0.00000 -163.85913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1710.00000 0.39955 8.45195 8.70955 10.23637 FLUC PROP> 0.64657 0.06434 8.20779 0.43296 271.29079 FLUC INTERN> 6.39425 7.30148 0.00000 4.29078 3.94953 FLUC EXTERN> 6.86389 6.17771 0.00000 1.75946 0.00000 FLUC PRESS> 0.00000 180.86053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.94991991E-05 -8.94991991E-05 E AT STEP 0 : -998.62328 -998.62328 CORR. COEFFICIENT : -0.40153789 -0.40153789 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00301 236.55139 -1237.55441 286.49356 DYNA PROP> 21.24739 -998.73680 243.47791 2.26622 206.56604 DYNA INTERN> 75.15289 109.28751 0.00000 46.10226 34.33414 DYNA EXTERN> -166.44971 -1187.34277 0.00000 -148.63872 0.00000 DYNA PRESS> 0.00000 -137.71069 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 -1001.38458 258.81148 -1260.19606 313.45334 DYNA PROP> 20.82264 -998.72385 265.49127 2.66072 361.32788 DYNA INTERN> 77.59243 114.40222 0.00000 38.59571 30.84468 DYNA EXTERN> -184.12253 -1188.53766 0.00000 -148.97090 0.00000 DYNA PRESS> 0.00000 -240.88525 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 -1001.24360 246.32702 -1247.57062 298.33309 DYNA PROP> 20.87883 -998.66209 253.13561 2.58151 674.49622 DYNA INTERN> 84.27809 106.72310 0.00000 34.11740 37.46256 DYNA EXTERN> -169.61174 -1191.46534 0.00000 -149.07469 0.00000 DYNA PRESS> 0.00000 -449.66415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.24360 246.32702 -1247.57062 298.33309 DYNA PROP> 20.87883 -997.81449 253.13561 3.42911 674.49622 DYNA INTERN> 84.27809 106.72310 0.00000 34.11740 37.46256 DYNA EXTERN> -169.61174 -1191.46534 0.00000 -149.07469 0.00000 DYNA PRESS> 0.00000 -449.66415 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 -1001.36712 248.92505 -1250.29217 301.47962 DYNA PROP> 20.74305 -998.62602 255.36593 2.74110 288.61420 DYNA INTERN> 79.84233 107.58336 0.00000 40.54240 29.47255 DYNA EXTERN> -174.84331 -1183.55076 0.00000 -149.33873 0.00000 DYNA PRESS> 0.00000 -192.40946 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 -1001.50408 243.19336 -1244.69744 294.53782 DYNA PROP> 20.75120 -998.63553 249.66074 2.86856 -73.15740 DYNA INTERN> 77.28021 103.59279 0.00000 42.53043 33.83700 DYNA EXTERN> -158.77827 -1196.20818 0.00000 -146.95142 0.00000 DYNA PRESS> 0.00000 48.77160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.50408 243.19336 -1244.69744 294.53782 DYNA PROP> 20.75120 -999.82945 249.66074 1.67463 -73.15740 DYNA INTERN> 77.28021 103.59279 0.00000 42.53043 33.83700 DYNA EXTERN> -158.77827 -1196.20818 0.00000 -146.95142 0.00000 DYNA PRESS> 0.00000 48.77160 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 -1000.80980 241.01971 -1241.82951 291.90526 DYNA PROP> 21.71573 -998.64252 248.23577 2.16728 5.47391 DYNA INTERN> 78.11650 128.39151 0.00000 33.96232 38.45863 DYNA EXTERN> -189.47501 -1183.82399 0.00000 -147.45947 0.00000 DYNA PRESS> 0.00000 -3.64927 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 -1000.99130 241.97920 -1242.97050 293.06733 DYNA PROP> 21.29628 -998.80441 249.00260 2.18688 179.20820 DYNA INTERN> 75.28464 124.53778 0.00000 35.52810 31.58467 DYNA EXTERN> -175.27959 -1184.24117 0.00000 -150.38494 0.00000 DYNA PRESS> 0.00000 -119.47213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.99130 241.97920 -1242.97050 293.06733 DYNA PROP> 21.29628 -1000.17804 249.00260 0.81326 179.20820 DYNA INTERN> 75.28464 124.53778 0.00000 35.52810 31.58467 DYNA EXTERN> -175.27959 -1184.24117 0.00000 -150.38494 0.00000 DYNA PRESS> 0.00000 -119.47213 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 -1000.39893 221.51434 -1221.91327 268.28180 DYNA PROP> 21.87957 -998.72992 229.00905 1.66901 407.51819 DYNA INTERN> 93.05415 110.11502 0.00000 33.31257 40.72639 DYNA EXTERN> -173.31111 -1172.79661 0.00000 -153.01367 0.00000 DYNA PRESS> 0.00000 -271.67879 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 -1000.25407 229.72708 -1229.98114 278.22846 DYNA PROP> 21.97409 -998.74519 237.21914 1.50888 413.07239 DYNA INTERN> 90.80895 117.76313 0.00000 29.41841 34.82485 DYNA EXTERN> -162.17345 -1186.45693 0.00000 -154.16611 0.00000 DYNA PRESS> 0.00000 -275.38159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03861 OLD TEMPERATURE - 278.2285 NEW TEMPERATURE - 300.1277 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.1007670 VELOCITY : -4.79446681E-14 1.53435261E-14 -3.77911116E-03 ANGULAR MOMENTUM : -90.332714 6.18394569E-02 9.52705958E-10 KINETIC ENERGY : 2.51155181E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.22130 247.75984 -1229.98114 300.06841 DYNA PROP> 21.97409 -979.72265 255.25533 2.49865 415.02024 DYNA INTERN> 90.80895 117.76313 0.00000 29.41841 34.82485 DYNA EXTERN> -162.17345 -1186.45693 0.00000 -154.16611 0.00000 DYNA PRESS> 0.00000 -276.68016 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 -982.84737 240.61850 -1223.46587 291.41934 DYNA PROP> 20.40774 -980.36433 247.34836 2.48305 -305.15866 DYNA INTERN> 84.06883 119.24259 0.00000 46.29980 34.91862 DYNA EXTERN> -170.49078 -1184.40411 0.00000 -153.10081 0.00000 DYNA PRESS> 0.00000 203.43911 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 -982.39826 261.76323 -1244.16148 317.02827 DYNA PROP> 21.08903 -980.34035 268.82015 2.05791 54.48412 DYNA INTERN> 79.87920 106.21218 0.00000 42.12782 39.45639 DYNA EXTERN> -170.02736 -1191.90139 0.00000 -149.90833 0.00000 DYNA PRESS> 0.00000 -36.32275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.35452 244.99051 -1242.34503 296.71440 AVER PROP> 21.16533 -995.04130 251.93100 2.31321 264.01399 AVER INTERN> 81.46598 113.46283 0.00000 38.40984 34.68501 AVER EXTERN> -174.28571 -1185.35303 0.00000 -150.72995 0.00000 AVER PRESS> 0.00000 -176.00933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1712.00000 7.34464 9.40442 9.28900 11.38993 FLUC PROP> 0.60653 7.33036 9.21692 0.39480 285.22239 FLUC INTERN> 6.04179 6.55740 0.00000 5.64855 4.38453 FLUC EXTERN> 7.47021 7.79944 0.00000 2.44927 0.00000 FLUC PRESS> 0.00000 190.14826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75670263E-02 1.75670263E-02 E AT STEP 0 : -1003.8336 -1003.8336 CORR. COEFFICIENT : 0.69180261 0.69180261 VELOCITIES HAVE BEEN SCALED - 0.97828 OLD TEMPERATURE - 317.0283 NEW TEMPERATURE - 303.4065 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0994211 VELOCITY : -5.83551471E-15 5.70824122E-15 2.64942251E-04 ANGULAR MOMENTUM : -14.174593 -118.59392 1.73685234E-10 KINETIC ENERGY : 1.23442655E-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> 856000 1712.00000 -993.68093 250.48055 -1244.16148 303.36353 DYNA PROP> 21.08903 -991.32898 257.53561 2.35195 53.34601 DYNA INTERN> 79.87920 106.21218 0.00000 42.12782 39.45639 DYNA EXTERN> -170.02736 -1191.90139 0.00000 -149.90833 0.00000 DYNA PRESS> 0.00000 -35.56401 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 -994.05881 248.91103 -1242.96984 301.46265 DYNA PROP> 20.49570 -991.71746 255.67794 2.34135 488.72490 DYNA INTERN> 84.23388 119.33719 0.00000 32.11901 29.80376 DYNA EXTERN> -182.41949 -1176.13841 0.00000 -149.90579 0.00000 DYNA PRESS> 0.00000 -325.81660 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 -993.97552 243.05502 -1237.03054 294.37028 DYNA PROP> 21.59005 -991.79522 250.23916 2.18031 285.22534 DYNA INTERN> 79.94070 124.03815 0.00000 37.46190 34.16027 DYNA EXTERN> -179.24508 -1186.00890 0.00000 -147.37759 0.00000 DYNA PRESS> 0.00000 -190.15023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.97552 243.05502 -1237.03054 294.37028 DYNA PROP> 21.59005 -991.38220 250.23916 2.59332 285.22534 DYNA INTERN> 79.94070 124.03815 0.00000 37.46190 34.16027 DYNA EXTERN> -179.24508 -1186.00890 0.00000 -147.37759 0.00000 DYNA PRESS> 0.00000 -190.15023 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 -994.62892 257.39582 -1252.02474 311.73879 DYNA PROP> 20.24377 -991.67693 263.73113 2.95199 132.41974 DYNA INTERN> 79.72099 107.90980 0.00000 40.43873 36.26428 DYNA EXTERN> -175.91289 -1190.00593 0.00000 -150.43971 0.00000 DYNA PRESS> 0.00000 -88.27983 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 -994.00525 248.96367 -1242.96893 301.52640 DYNA PROP> 21.04122 -991.85367 255.93739 2.15159 171.05099 DYNA INTERN> 84.31848 107.90634 0.00000 40.25806 35.58682 DYNA EXTERN> -175.79543 -1184.77411 0.00000 -150.46908 0.00000 DYNA PRESS> 0.00000 -114.03399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.00525 248.96367 -1242.96893 301.52640 DYNA PROP> 21.04122 -993.45446 255.93739 0.55080 171.05099 DYNA INTERN> 84.31848 107.90634 0.00000 40.25806 35.58682 DYNA EXTERN> -175.79543 -1184.77411 0.00000 -150.46908 0.00000 DYNA PRESS> 0.00000 -114.03399 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 -993.85594 247.71040 -1241.56634 300.00853 DYNA PROP> 21.13620 -991.82702 254.66614 2.02892 -101.46832 DYNA INTERN> 78.32350 112.48351 0.00000 39.70675 34.70025 DYNA EXTERN> -180.95606 -1176.57573 0.00000 -149.24855 0.00000 DYNA PRESS> 0.00000 67.64554 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 -994.50282 263.10643 -1257.60925 318.65507 DYNA PROP> 20.48538 -991.76229 269.40582 2.74053 256.90328 DYNA INTERN> 78.15864 91.44985 0.00000 49.69506 43.04368 DYNA EXTERN> -181.85116 -1186.83407 0.00000 -151.27125 0.00000 DYNA PRESS> 0.00000 -171.26885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.50282 263.10643 -1257.60925 318.65507 DYNA PROP> 20.48538 -991.24317 269.40582 3.25965 256.90328 DYNA INTERN> 78.15864 91.44985 0.00000 49.69506 43.04368 DYNA EXTERN> -181.85116 -1186.83407 0.00000 -151.27125 0.00000 DYNA PRESS> 0.00000 -171.26885 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 -993.71647 244.54632 -1238.26278 296.17642 DYNA PROP> 21.34660 -991.86710 251.44366 1.84937 520.29725 DYNA INTERN> 81.56627 120.27964 0.00000 39.14748 35.02872 DYNA EXTERN> -176.85396 -1189.02675 0.00000 -148.40418 0.00000 DYNA PRESS> 0.00000 -346.86483 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 -993.69005 247.31511 -1241.00516 299.52978 DYNA PROP> 21.51203 -991.64134 254.31857 2.04871 114.53008 DYNA INTERN> 79.61639 115.45099 0.00000 40.88795 35.24823 DYNA EXTERN> -169.69407 -1197.41406 0.00000 -145.10059 0.00000 DYNA PRESS> 0.00000 -76.35339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99302 OLD TEMPERATURE - 299.5298 NEW TEMPERATURE - 295.3625 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0245834 VELOCITY : 1.27644703E-14 -1.05644571E-14 6.09601865E-04 ANGULAR MOMENTUM : 137.45014 -132.81059 1.44525826E-10 KINETIC ENERGY : 6.53514734E-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> 856800 1713.60000 -997.27105 243.73411 -1241.00516 295.19274 DYNA PROP> 21.51203 -994.93869 250.73687 2.33235 114.14619 DYNA INTERN> 79.61639 115.45099 0.00000 40.88795 35.24823 DYNA EXTERN> -169.69407 -1197.41406 0.00000 -145.10059 0.00000 DYNA PRESS> 0.00000 -76.09746 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 -997.51898 250.10725 -1247.62623 302.91141 DYNA PROP> 20.51868 -995.36308 256.78430 2.15591 651.30875 DYNA INTERN> 75.48998 117.06729 0.00000 38.35295 33.54981 DYNA EXTERN> -183.16125 -1181.46602 0.00000 -147.45900 0.00000 DYNA PRESS> 0.00000 -434.20584 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 -997.47053 241.47262 -1238.94315 292.45380 DYNA PROP> 21.11469 -995.44404 248.36050 2.02648 328.81332 DYNA INTERN> 77.09218 117.26039 0.00000 33.44786 31.86821 DYNA EXTERN> -169.59740 -1180.73160 0.00000 -148.28279 0.00000 DYNA PRESS> 0.00000 -219.20888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.75308 247.68031 -1242.43338 299.97208 AVER PROP> 20.97581 -992.48797 254.47440 2.26511 250.64672 AVER INTERN> 80.67307 112.03802 0.00000 39.04686 36.48860 AVER EXTERN> -177.16538 -1184.81611 0.00000 -148.69844 0.00000 AVER PRESS> 0.00000 -167.09781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1714.00000 1.46337 8.45595 8.91365 10.24122 FLUC PROP> 0.58314 1.44299 8.22328 0.36691 278.22873 FLUC INTERN> 6.12329 6.74878 0.00000 4.41509 4.57282 FLUC EXTERN> 6.22674 7.34540 0.00000 1.99875 0.00000 FLUC PRESS> 0.00000 185.48582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.50084818E-03 -3.50084818E-03 E AT STEP 0 : -990.73580 -990.73580 CORR. COEFFICIENT : -0.70035768 -0.70035768 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47053 241.47262 -1238.94315 292.45380 DYNA PROP> 21.11469 -994.51678 248.36050 2.95375 328.81332 DYNA INTERN> 77.09218 117.26039 0.00000 33.44786 31.86821 DYNA EXTERN> -169.59740 -1180.73160 0.00000 -148.28279 0.00000 DYNA PRESS> 0.00000 -219.20888 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 -997.76038 240.03885 -1237.79923 290.71731 DYNA PROP> 20.84838 -995.34287 246.63631 2.41751 5.79167 DYNA INTERN> 78.36371 133.69482 0.00000 36.88500 33.27387 DYNA EXTERN> -179.43508 -1194.65645 0.00000 -145.92509 0.00000 DYNA PRESS> 0.00000 -3.86111 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 -996.54602 234.83465 -1231.38067 284.41438 DYNA PROP> 22.81367 -995.43534 242.61643 1.11068 417.15295 DYNA INTERN> 90.08382 118.87739 0.00000 41.05998 35.38069 DYNA EXTERN> -184.17746 -1188.44000 0.00000 -144.16509 0.00000 DYNA PRESS> 0.00000 -278.10197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.54602 234.83465 -1231.38067 284.41438 DYNA PROP> 22.81367 -994.26925 242.61643 2.27676 417.15295 DYNA INTERN> 90.08382 118.87739 0.00000 41.05998 35.38069 DYNA EXTERN> -184.17746 -1188.44000 0.00000 -144.16509 0.00000 DYNA PRESS> 0.00000 -278.10197 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 -997.71173 244.74016 -1242.45189 296.41119 DYNA PROP> 21.39450 -995.37012 251.39627 2.34161 330.10957 DYNA INTERN> 87.27530 104.03121 0.00000 42.30506 35.93244 DYNA EXTERN> -178.25282 -1186.66438 0.00000 -147.07870 0.00000 DYNA PRESS> 0.00000 -220.07305 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 -997.58083 265.94061 -1263.52144 322.08761 DYNA PROP> 20.86420 -995.29892 272.58474 2.28191 3.73097 DYNA INTERN> 82.97876 103.98152 0.00000 36.29949 30.20918 DYNA EXTERN> -175.82503 -1193.80635 0.00000 -147.35901 0.00000 DYNA PRESS> 0.00000 -2.48731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.58083 265.94061 -1263.52144 322.08761 DYNA PROP> 20.86420 -994.27177 272.58474 3.30906 3.73097 DYNA INTERN> 82.97876 103.98152 0.00000 36.29949 30.20918 DYNA EXTERN> -175.82503 -1193.80635 0.00000 -147.35901 0.00000 DYNA PRESS> 0.00000 -2.48731 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 -997.45605 248.01313 -1245.46918 300.37517 DYNA PROP> 21.52868 -995.41180 254.79548 2.04425 542.14085 DYNA INTERN> 81.68246 113.81200 0.00000 38.21568 31.63258 DYNA EXTERN> -180.06736 -1176.92271 0.00000 -153.82183 0.00000 DYNA PRESS> 0.00000 -361.42724 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 -998.74093 262.79302 -1261.53395 318.27549 DYNA PROP> 18.98868 -995.26456 268.22445 3.47637 -64.59535 DYNA INTERN> 60.44459 98.90910 0.00000 38.60650 28.91499 DYNA EXTERN> -164.36304 -1169.69180 0.00000 -154.35428 0.00000 DYNA PRESS> 0.00000 43.06357 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> 857600 1715.20000 -998.74093 262.79302 -1261.53395 318.27549 DYNA PROP> 18.98868 -994.60586 268.22445 4.13507 -64.59535 DYNA INTERN> 60.44459 98.90910 0.00000 38.60650 28.91499 DYNA EXTERN> -164.36304 -1169.69180 0.00000 -154.35428 0.00000 DYNA PRESS> 0.00000 43.06357 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 -997.40858 246.67576 -1244.08434 298.75544 DYNA PROP> 21.10904 -995.38390 253.45658 2.02468 12.94483 DYNA INTERN> 82.50146 102.66045 0.00000 44.78885 31.94397 DYNA EXTERN> -174.65777 -1178.97574 0.00000 -152.34556 0.00000 DYNA PRESS> 0.00000 -8.62988 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 -998.63305 254.28754 -1252.92058 307.97427 DYNA PROP> 19.59565 -995.34218 260.16727 3.29086 370.73960 DYNA INTERN> 76.95241 108.10202 0.00000 40.45701 35.51633 DYNA EXTERN> -168.37123 -1194.48331 0.00000 -151.09380 0.00000 DYNA PRESS> 0.00000 -247.15973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857800 1715.60000 -998.63305 254.28754 -1252.92058 307.97427 DYNA PROP> 19.59565 -996.48675 260.16727 2.14629 370.73960 DYNA INTERN> 76.95241 108.10202 0.00000 40.45701 35.51633 DYNA EXTERN> -168.37123 -1194.48331 0.00000 -151.09380 0.00000 DYNA PRESS> 0.00000 -247.15973 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 -997.28338 242.45135 -1239.73473 293.63915 DYNA PROP> 21.53600 -995.43497 249.48161 1.84841 46.58063 DYNA INTERN> 86.38617 102.94085 0.00000 41.93876 36.09055 DYNA EXTERN> -172.52448 -1183.23185 0.00000 -151.33474 0.00000 DYNA PRESS> 0.00000 -31.05375 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 -997.67426 251.61992 -1249.29419 304.74345 DYNA PROP> 21.38896 -995.37331 258.45244 2.30095 144.85629 DYNA INTERN> 84.34763 107.46565 0.00000 41.84523 32.39594 DYNA EXTERN> -175.85575 -1191.65846 0.00000 -147.83444 0.00000 DYNA PRESS> 0.00000 -96.57086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.60617 243.71112 -1241.31729 295.16490 AVER PROP> 20.99173 -995.36926 250.42344 2.23692 241.54386 AVER INTERN> 78.85253 113.73675 0.00000 40.45507 35.20515 AVER EXTERN> -176.09397 -1183.87758 0.00000 -149.59525 0.00000 AVER PRESS> 0.00000 -161.02924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1716.00000 0.40830 8.57036 8.82439 10.37979 FLUC PROP> 0.70700 0.06487 8.32799 0.44592 220.45866 FLUC INTERN> 6.19408 8.09747 0.00000 3.50950 4.00753 FLUC EXTERN> 6.85830 6.81228 0.00000 3.50526 0.00000 FLUC PRESS> 0.00000 146.97244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.11136405E-05 -9.11136405E-05 E AT STEP 0 : -995.32366 -995.32366 CORR. COEFFICIENT : -0.40546845 -0.40546845 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67426 251.61992 -1249.29419 304.74345 DYNA PROP> 21.38896 -996.57137 258.45244 1.10290 144.85629 DYNA INTERN> 84.34763 107.46565 0.00000 41.84523 32.39594 DYNA EXTERN> -175.85575 -1191.65846 0.00000 -147.83444 0.00000 DYNA PRESS> 0.00000 -96.57086 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 -997.18016 247.10159 -1244.28175 299.27118 DYNA PROP> 21.57201 -995.32975 254.28782 1.85041 674.61435 DYNA INTERN> 83.92336 110.27654 0.00000 35.47466 39.48714 DYNA EXTERN> -174.94014 -1187.88486 0.00000 -150.61845 0.00000 DYNA PRESS> 0.00000 -449.74290 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 -996.98532 233.99447 -1230.97979 283.39680 DYNA PROP> 21.66831 -995.28213 241.24985 1.70320 -202.50708 DYNA INTERN> 83.23871 105.06528 0.00000 45.12849 31.04635 DYNA EXTERN> -160.13320 -1186.54921 0.00000 -148.77621 0.00000 DYNA PRESS> 0.00000 135.00472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98532 233.99447 -1230.97979 283.39680 DYNA PROP> 21.66831 -992.88217 241.24985 4.10316 -202.50708 DYNA INTERN> 83.23871 105.06528 0.00000 45.12849 31.04635 DYNA EXTERN> -160.13320 -1186.54921 0.00000 -148.77621 0.00000 DYNA PRESS> 0.00000 135.00472 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 -997.95315 244.08294 -1242.03609 295.61522 DYNA PROP> 19.88017 -995.19611 250.25537 2.75704 153.81801 DYNA INTERN> 72.49350 115.88055 0.00000 37.97551 30.92776 DYNA EXTERN> -175.24845 -1173.48156 0.00000 -150.58341 0.00000 DYNA PRESS> 0.00000 -102.54534 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 -997.63590 241.11113 -1238.74702 292.01598 DYNA PROP> 20.51683 -995.42511 247.49567 2.21078 -285.98663 DYNA INTERN> 75.80272 116.37363 0.00000 37.96139 28.29960 DYNA EXTERN> -172.51394 -1172.83964 0.00000 -151.83078 0.00000 DYNA PRESS> 0.00000 190.65776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63590 241.11113 -1238.74702 292.01598 DYNA PROP> 20.51683 -996.58097 247.49567 1.05493 -285.98663 DYNA INTERN> 75.80272 116.37363 0.00000 37.96139 28.29960 DYNA EXTERN> -172.51394 -1172.83964 0.00000 -151.83078 0.00000 DYNA PRESS> 0.00000 190.65776 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 -997.31642 236.04268 -1233.35909 285.87744 DYNA PROP> 20.74537 -995.35188 242.63640 1.96454 399.91696 DYNA INTERN> 80.14073 111.91568 0.00000 37.27294 34.06678 DYNA EXTERN> -164.01259 -1180.87046 0.00000 -151.87218 0.00000 DYNA PRESS> 0.00000 -266.61131 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 -997.64708 251.85554 -1249.50262 305.02881 DYNA PROP> 20.05753 -995.30816 258.06086 2.33893 326.64105 DYNA INTERN> 71.26646 104.29384 0.00000 38.91884 37.52849 DYNA EXTERN> -167.64943 -1181.11791 0.00000 -152.74292 0.00000 DYNA PRESS> 0.00000 -217.76070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64708 251.85554 -1249.50262 305.02881 DYNA PROP> 20.05753 -995.20886 258.06086 2.43823 326.64105 DYNA INTERN> 71.26646 104.29384 0.00000 38.91884 37.52849 DYNA EXTERN> -167.64943 -1181.11791 0.00000 -152.74292 0.00000 DYNA PRESS> 0.00000 -217.76070 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 -997.53155 249.18007 -1246.71162 301.78849 DYNA PROP> 20.83924 -995.22561 255.57683 2.30594 691.82812 DYNA INTERN> 79.49281 109.97001 0.00000 32.03836 29.69534 DYNA EXTERN> -167.30632 -1180.44972 0.00000 -150.15211 0.00000 DYNA PRESS> 0.00000 -461.21875 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 -997.46364 235.41382 -1232.87746 285.11582 DYNA PROP> 21.24060 -995.28432 242.04880 2.17932 269.31829 DYNA INTERN> 76.74320 120.05756 0.00000 37.44287 34.92276 DYNA EXTERN> -173.67317 -1182.29259 0.00000 -146.07809 0.00000 DYNA PRESS> 0.00000 -179.54553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46364 235.41382 -1232.87746 285.11582 DYNA PROP> 21.24060 -996.42615 242.04880 1.03749 269.31829 DYNA INTERN> 76.74320 120.05756 0.00000 37.44287 34.92276 DYNA EXTERN> -173.67317 -1182.29259 0.00000 -146.07809 0.00000 DYNA PRESS> 0.00000 -179.54553 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 -997.53780 249.11750 -1246.65530 301.71270 DYNA PROP> 20.83047 -995.32063 255.84008 2.21718 233.87379 DYNA INTERN> 80.10594 118.42017 0.00000 36.26355 32.67889 DYNA EXTERN> -179.99007 -1187.45128 0.00000 -146.68251 0.00000 DYNA PRESS> 0.00000 -155.91586 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 -997.90428 260.12188 -1258.02616 315.04040 DYNA PROP> 20.26872 -995.25469 266.42643 2.64958 332.16985 DYNA INTERN> 75.19233 110.87780 0.00000 40.73280 29.13371 DYNA EXTERN> -185.38061 -1184.31422 0.00000 -144.26798 0.00000 DYNA PRESS> 0.00000 -221.44657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.53104 244.07534 -1241.60637 295.60601 AVER PROP> 20.72830 -995.32658 250.68613 2.20446 261.07911 AVER INTERN> 77.42556 111.06558 0.00000 39.16906 35.19113 AVER EXTERN> -172.08838 -1182.80905 0.00000 -149.56029 0.00000 AVER PRESS> 0.00000 -174.05274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1718.00000 0.35764 8.32197 8.53983 10.07895 FLUC PROP> 0.62555 0.06982 8.15714 0.38612 229.80522 FLUC INTERN> 5.75008 6.91542 0.00000 3.83041 3.95157 FLUC EXTERN> 7.18116 7.76043 0.00000 2.69047 0.00000 FLUC PRESS> 0.00000 153.20348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92469654E-05 1.92469654E-05 E AT STEP 0 : -995.33621 -995.33621 CORR. COEFFICIENT : 7.95825567E-02 7.95825567E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90428 260.12188 -1258.02616 315.04040 DYNA PROP> 20.26872 -995.14157 266.42643 2.76270 332.16985 DYNA INTERN> 75.19233 110.87780 0.00000 40.73280 29.13371 DYNA EXTERN> -185.38061 -1184.31422 0.00000 -144.26798 0.00000 DYNA PRESS> 0.00000 -221.44657 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 -998.16378 253.07190 -1251.23567 306.50198 DYNA PROP> 20.20739 -995.35975 259.17801 2.80403 58.94695 DYNA INTERN> 68.88866 111.87724 0.00000 43.04716 32.68985 DYNA EXTERN> -170.11319 -1191.35658 0.00000 -146.26882 0.00000 DYNA PRESS> 0.00000 -39.29797 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 -998.18811 254.95928 -1253.14740 308.78784 DYNA PROP> 19.94988 -995.27546 261.18533 2.91265 425.93183 DYNA INTERN> 68.42660 120.71995 0.00000 40.61312 33.51496 DYNA EXTERN> -186.32156 -1181.60661 0.00000 -148.49386 0.00000 DYNA PRESS> 0.00000 -283.95456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18811 254.95928 -1253.14740 308.78784 DYNA PROP> 19.94988 -993.31146 261.18533 4.87665 425.93183 DYNA INTERN> 68.42660 120.71995 0.00000 40.61312 33.51496 DYNA EXTERN> -186.32156 -1181.60661 0.00000 -148.49386 0.00000 DYNA PRESS> 0.00000 -283.95456 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 -997.70639 236.60880 -1234.31519 286.56310 DYNA PROP> 20.02102 -995.20487 243.07482 2.50152 162.39061 DYNA INTERN> 73.98800 114.87365 0.00000 43.84853 41.01634 DYNA EXTERN> -179.12277 -1181.53488 0.00000 -147.38408 0.00000 DYNA PRESS> 0.00000 -108.26041 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 -997.33458 227.49414 -1224.82872 275.52409 DYNA PROP> 20.98415 -995.39912 234.38053 1.93546 -409.85317 DYNA INTERN> 82.93265 117.85422 0.00000 39.20193 33.59829 DYNA EXTERN> -184.95110 -1159.07848 0.00000 -154.38623 0.00000 DYNA PRESS> 0.00000 273.23545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.33458 227.49414 -1224.82872 275.52409 DYNA PROP> 20.98415 -995.60226 234.38053 1.73231 -409.85317 DYNA INTERN> 82.93265 117.85422 0.00000 39.20193 33.59829 DYNA EXTERN> -184.95110 -1159.07848 0.00000 -154.38623 0.00000 DYNA PRESS> 0.00000 273.23545 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 -997.75482 246.52220 -1244.27702 298.56947 DYNA PROP> 20.48348 -995.46734 253.09991 2.28748 238.46851 DYNA INTERN> 76.68384 107.24097 0.00000 40.67948 39.24954 DYNA EXTERN> -182.13300 -1169.54504 0.00000 -156.45281 0.00000 DYNA PRESS> 0.00000 -158.97901 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 -997.09549 235.22423 -1232.31972 284.88621 DYNA PROP> 21.98444 -995.50304 242.70127 1.59245 310.00571 DYNA INTERN> 84.77856 108.85486 0.00000 47.47307 34.35471 DYNA EXTERN> -171.96242 -1178.40466 0.00000 -157.41384 0.00000 DYNA PRESS> 0.00000 -206.67048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.09549 235.22423 -1232.31972 284.88621 DYNA PROP> 21.98444 -994.71154 242.70127 2.38395 310.00571 DYNA INTERN> 84.77856 108.85486 0.00000 47.47307 34.35471 DYNA EXTERN> -171.96242 -1178.40466 0.00000 -157.41384 0.00000 DYNA PRESS> 0.00000 -206.67048 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 -997.26935 223.66513 -1220.93447 270.88667 DYNA PROP> 21.57040 -995.41659 231.13961 1.85275 162.49651 DYNA INTERN> 86.46662 116.11923 0.00000 35.36464 37.26854 DYNA EXTERN> -163.93286 -1176.96642 0.00000 -155.25423 0.00000 DYNA PRESS> 0.00000 -108.33101 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 -997.42363 234.89061 -1232.31424 284.48215 DYNA PROP> 21.19030 -995.33296 242.09701 2.09067 241.44325 DYNA INTERN> 79.89126 107.69905 0.00000 36.15492 40.03440 DYNA EXTERN> -173.50220 -1168.33235 0.00000 -154.25931 0.00000 DYNA PRESS> 0.00000 -160.96216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.42363 234.89061 -1232.31424 284.48215 DYNA PROP> 21.19030 -995.80970 242.09701 1.61392 241.44325 DYNA INTERN> 79.89126 107.69905 0.00000 36.15492 40.03440 DYNA EXTERN> -173.50220 -1168.33235 0.00000 -154.25931 0.00000 DYNA PRESS> 0.00000 -160.96216 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 -997.19093 231.15715 -1228.34808 279.96046 DYNA PROP> 21.53915 -995.34152 238.58392 1.84941 -84.25413 DYNA INTERN> 82.16942 110.01285 0.00000 40.18692 38.69322 DYNA EXTERN> -169.54033 -1178.79645 0.00000 -151.07370 0.00000 DYNA PRESS> 0.00000 56.16942 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 -998.41425 246.87686 -1245.29111 298.99900 DYNA PROP> 20.35555 -995.23808 253.27523 3.17617 74.55224 DYNA INTERN> 71.17126 120.28180 0.00000 34.70550 28.44273 DYNA EXTERN> -175.19685 -1173.26544 0.00000 -151.43011 0.00000 DYNA PRESS> 0.00000 -49.70149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.64124 242.70505 -1240.34629 293.94642 AVER PROP> 21.02243 -995.36174 249.54399 2.27950 240.23208 AVER INTERN> 77.95085 108.72157 0.00000 41.64331 35.39214 AVER EXTERN> -174.37450 -1177.68853 0.00000 -151.99112 0.00000 AVER PRESS> 0.00000 -160.15472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1720.00000 0.33366 7.79557 8.00974 9.44141 FLUC PROP> 0.61011 0.07363 7.60309 0.35812 272.46376 FLUC INTERN> 5.64676 6.83799 0.00000 4.93553 4.20053 FLUC EXTERN> 7.41551 9.17895 0.00000 4.27425 0.00000 FLUC PRESS> 0.00000 181.64251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.48482533E-05 2.48482533E-05 E AT STEP 0 : -995.37417 -995.37417 CORR. COEFFICIENT : 9.74223277E-02 9.74223277E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.41425 246.87686 -1245.29111 298.99900 DYNA PROP> 20.35555 -996.47088 253.27523 1.94337 74.55224 DYNA INTERN> 71.17126 120.28180 0.00000 34.70550 28.44273 DYNA EXTERN> -175.19685 -1173.26544 0.00000 -151.43011 0.00000 DYNA PRESS> 0.00000 -49.70149 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 -996.93552 244.54106 -1241.47658 296.17005 DYNA PROP> 22.77792 -995.35747 252.44351 1.57806 372.17360 DYNA INTERN> 85.45360 102.11290 0.00000 39.56002 39.68345 DYNA EXTERN> -167.61396 -1194.41049 0.00000 -146.26210 0.00000 DYNA PRESS> 0.00000 -248.11573 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 -997.98432 261.39265 -1259.37697 316.57946 DYNA PROP> 20.98397 -995.23727 268.09972 2.74705 -188.16535 DYNA INTERN> 72.59585 108.98600 0.00000 46.61213 35.78910 DYNA EXTERN> -166.68050 -1210.69908 0.00000 -145.98048 0.00000 DYNA PRESS> 0.00000 125.44357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98432 261.39265 -1259.37697 316.57946 DYNA PROP> 20.98397 -996.45440 268.09972 1.52992 -188.16535 DYNA INTERN> 72.59585 108.98600 0.00000 46.61213 35.78910 DYNA EXTERN> -166.68050 -1210.69908 0.00000 -145.98048 0.00000 DYNA PRESS> 0.00000 125.44357 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 -996.94652 213.83740 -1210.78392 258.98405 DYNA PROP> 23.33994 -995.34356 221.76458 1.60296 346.97164 DYNA INTERN> 99.44644 111.72143 0.00000 51.11211 40.44762 DYNA EXTERN> -181.27979 -1186.92524 0.00000 -145.30648 0.00000 DYNA PRESS> 0.00000 -231.31442 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 -997.19394 235.32514 -1232.51908 285.00841 DYNA PROP> 22.73504 -995.39418 243.19580 1.79976 461.52092 DYNA INTERN> 85.92807 105.65945 0.00000 43.35285 44.78775 DYNA EXTERN> -168.95932 -1196.11278 0.00000 -147.17511 0.00000 DYNA PRESS> 0.00000 -307.68062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.19394 235.32514 -1232.51908 285.00841 DYNA PROP> 22.73504 -996.17608 243.19580 1.01786 461.52092 DYNA INTERN> 85.92807 105.65945 0.00000 43.35285 44.78775 DYNA EXTERN> -168.95932 -1196.11278 0.00000 -147.17511 0.00000 DYNA PRESS> 0.00000 -307.68062 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 -997.82948 241.89236 -1239.72184 292.96215 DYNA PROP> 21.68500 -995.39896 249.17790 2.43052 482.00110 DYNA INTERN> 75.78782 116.34553 0.00000 38.82418 44.31840 DYNA EXTERN> -176.63996 -1187.19880 0.00000 -151.15901 0.00000 DYNA PRESS> 0.00000 -321.33407 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 -998.25825 249.81666 -1248.07492 302.55948 DYNA PROP> 20.87555 -995.31399 256.64977 2.94426 234.39507 DYNA INTERN> 79.53165 114.98855 0.00000 35.50475 30.95955 DYNA EXTERN> -175.38133 -1180.47360 0.00000 -153.20449 0.00000 DYNA PRESS> 0.00000 -156.26338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25825 249.81666 -1248.07492 302.55948 DYNA PROP> 20.87555 -997.40987 256.64977 0.84839 234.39507 DYNA INTERN> 79.53165 114.98855 0.00000 35.50475 30.95955 DYNA EXTERN> -175.38133 -1180.47360 0.00000 -153.20449 0.00000 DYNA PRESS> 0.00000 -156.26338 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 -998.09483 248.71235 -1246.80718 301.22202 DYNA PROP> 21.63763 -995.47838 255.81938 2.61645 295.11199 DYNA INTERN> 80.00356 103.72639 0.00000 30.64935 36.04802 DYNA EXTERN> -159.97303 -1180.08690 0.00000 -157.17457 0.00000 DYNA PRESS> 0.00000 -196.74133 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 -999.07809 258.94601 -1258.02410 313.61627 DYNA PROP> 19.50354 -995.39510 264.83516 3.68299 199.90176 DYNA INTERN> 67.91601 106.78391 0.00000 32.97539 38.40725 DYNA EXTERN> -169.00524 -1176.53892 0.00000 -158.56249 0.00000 DYNA PRESS> 0.00000 -133.26784 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> 860800 1721.60000 -999.07809 258.94601 -1258.02410 313.61627 DYNA PROP> 19.50354 -994.43726 264.83516 4.64084 199.90176 DYNA INTERN> 67.91601 106.78391 0.00000 32.97539 38.40725 DYNA EXTERN> -169.00524 -1176.53892 0.00000 -158.56249 0.00000 DYNA PRESS> 0.00000 -133.26784 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 -998.31786 242.90590 -1241.22376 294.18967 DYNA PROP> 20.92625 -995.44695 249.54971 2.87091 408.01013 DYNA INTERN> 81.63256 109.45890 0.00000 46.25245 34.82686 DYNA EXTERN> -170.57215 -1186.42503 0.00000 -156.39736 0.00000 DYNA PRESS> 0.00000 -272.00675 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 -998.28964 249.27738 -1247.56702 301.90634 DYNA PROP> 20.88279 -995.36608 255.97722 2.92356 85.14574 DYNA INTERN> 78.70731 95.38713 0.00000 41.81181 37.42255 DYNA EXTERN> -158.55308 -1187.18926 0.00000 -155.15348 0.00000 DYNA PRESS> 0.00000 -56.76383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.78083 243.95656 -1241.73738 295.46215 AVER PROP> 21.58983 -995.37326 251.17884 2.40757 251.48791 AVER INTERN> 80.56816 110.29124 0.00000 39.48634 36.32773 AVER EXTERN> -170.23427 -1186.66002 0.00000 -151.51657 0.00000 AVER PRESS> 0.00000 -167.65861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1722.00000 0.40905 8.47637 8.72676 10.26595 FLUC PROP> 0.68195 0.10489 8.22166 0.43444 234.78168 FLUC INTERN> 6.53567 6.15459 0.00000 4.71151 4.30872 FLUC EXTERN> 7.11952 10.39561 0.00000 4.93694 0.00000 FLUC PRESS> 0.00000 156.52112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.73589090E-04 -2.73589090E-04 E AT STEP 0 : -995.23633 -995.23633 CORR. COEFFICIENT : -0.75299263 -0.75299263 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28964 249.27738 -1247.56702 301.90634 DYNA PROP> 20.88279 -995.39913 255.97722 2.89052 85.14574 DYNA INTERN> 78.70731 95.38713 0.00000 41.81181 37.42255 DYNA EXTERN> -158.55308 -1187.18926 0.00000 -155.15348 0.00000 DYNA PRESS> 0.00000 -56.76383 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 -997.06029 229.08072 -1226.14101 277.44564 DYNA PROP> 23.17564 -995.60411 237.12379 1.45618 222.26352 DYNA INTERN> 87.34497 113.79186 0.00000 40.17445 41.13730 DYNA EXTERN> -174.17702 -1177.21311 0.00000 -157.19947 0.00000 DYNA PRESS> 0.00000 -148.17568 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 -997.33843 228.21554 -1225.55397 276.39779 DYNA PROP> 22.74739 -995.40257 236.02422 1.93586 566.32231 DYNA INTERN> 99.11533 105.78993 0.00000 46.96506 34.86806 DYNA EXTERN> -171.65050 -1185.41768 0.00000 -155.22419 0.00000 DYNA PRESS> 0.00000 -377.54821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.33843 228.21554 -1225.55397 276.39779 DYNA PROP> 22.74739 -994.55712 236.02422 2.78131 566.32231 DYNA INTERN> 99.11533 105.78993 0.00000 46.96506 34.86806 DYNA EXTERN> -171.65050 -1185.41768 0.00000 -155.22419 0.00000 DYNA PRESS> 0.00000 -377.54821 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 -997.96505 234.40611 -1232.37116 283.89536 DYNA PROP> 21.73902 -995.34296 241.47342 2.62209 403.39239 DYNA INTERN> 84.98487 106.40617 0.00000 41.48813 39.76608 DYNA EXTERN> -162.14795 -1190.92428 0.00000 -151.94420 0.00000 DYNA PRESS> 0.00000 -268.92826 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 -998.06523 242.25804 -1240.32328 293.40504 DYNA PROP> 21.49342 -995.38635 249.16716 2.67888 507.52189 DYNA INTERN> 85.54494 104.35317 0.00000 46.23050 32.59153 DYNA EXTERN> -175.94976 -1181.82126 0.00000 -151.27241 0.00000 DYNA PRESS> 0.00000 -338.34792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06523 242.25804 -1240.32328 293.40504 DYNA PROP> 21.49342 -997.13653 249.16716 0.92870 507.52189 DYNA INTERN> 85.54494 104.35317 0.00000 46.23050 32.59153 DYNA EXTERN> -175.94976 -1181.82126 0.00000 -151.27241 0.00000 DYNA PRESS> 0.00000 -338.34792 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 -998.21405 252.12552 -1250.33957 305.35579 DYNA PROP> 20.81771 -995.25495 258.63140 2.95910 -178.50128 DYNA INTERN> 78.46047 100.05115 0.00000 37.47732 31.63540 DYNA EXTERN> -160.49881 -1187.39122 0.00000 -150.07388 0.00000 DYNA PRESS> 0.00000 119.00085 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 -998.27685 268.59756 -1266.87441 325.30552 DYNA PROP> 20.53662 -995.32411 275.03725 2.95274 250.79355 DYNA INTERN> 78.09496 96.83037 0.00000 39.43024 28.60773 DYNA EXTERN> -174.36244 -1181.68634 0.00000 -153.78893 0.00000 DYNA PRESS> 0.00000 -167.19570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27685 268.59756 -1266.87441 325.30552 DYNA PROP> 20.53662 -996.55978 275.03725 1.71707 250.79355 DYNA INTERN> 78.09496 96.83037 0.00000 39.43024 28.60773 DYNA EXTERN> -174.36244 -1181.68634 0.00000 -153.78893 0.00000 DYNA PRESS> 0.00000 -167.19570 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 -997.84617 252.24308 -1250.08925 305.49818 DYNA PROP> 21.03958 -995.42935 259.11396 2.41682 171.95069 DYNA INTERN> 80.38791 101.10225 0.00000 45.99987 30.24836 DYNA EXTERN> -175.44481 -1178.74312 0.00000 -153.63971 0.00000 DYNA PRESS> 0.00000 -114.63379 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 -997.61932 255.77190 -1253.39122 309.77202 DYNA PROP> 21.36745 -995.37397 262.95807 2.24535 -280.83420 DYNA INTERN> 77.64996 104.16811 0.00000 33.32288 35.92285 DYNA EXTERN> -175.89706 -1177.98523 0.00000 -150.57273 0.00000 DYNA PRESS> 0.00000 187.22280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61932 255.77190 -1253.39122 309.77202 DYNA PROP> 21.36745 -998.02040 262.95807 -0.40108 -280.83420 DYNA INTERN> 77.64996 104.16811 0.00000 33.32288 35.92285 DYNA EXTERN> -175.89706 -1177.98523 0.00000 -150.57273 0.00000 DYNA PRESS> 0.00000 187.22280 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 -996.90214 232.62004 -1229.52218 281.73220 DYNA PROP> 22.67649 -995.40041 240.41230 1.50173 -266.57637 DYNA INTERN> 87.77952 108.22945 0.00000 47.78931 34.63455 DYNA EXTERN> -176.50889 -1183.29261 0.00000 -148.15352 0.00000 DYNA PRESS> 0.00000 177.71758 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 -996.87001 227.58099 -1224.45100 275.62927 DYNA PROP> 22.84143 -995.33378 235.35184 1.53622 474.35136 DYNA INTERN> 94.53886 119.93204 0.00000 35.50629 35.46675 DYNA EXTERN> -183.26426 -1178.05136 0.00000 -148.57932 0.00000 DYNA PRESS> 0.00000 -316.23424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.72934 242.60284 -1240.33219 293.82264 AVER PROP> 21.49509 -995.35482 249.72972 2.37452 245.98397 AVER INTERN> 81.35727 109.79439 0.00000 41.58669 33.99136 AVER EXTERN> -171.34431 -1183.28501 0.00000 -152.43259 0.00000 AVER PRESS> 0.00000 -163.98931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1724.00000 0.45362 8.87912 9.15800 10.75374 FLUC PROP> 0.75498 0.08048 8.58206 0.49037 253.82870 FLUC INTERN> 6.38844 6.72119 0.00000 4.17590 3.96687 FLUC EXTERN> 7.64235 6.86436 0.00000 2.81473 0.00000 FLUC PRESS> 0.00000 169.21913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44324289E-04 1.44324289E-04 E AT STEP 0 : -995.42706 -995.42706 CORR. COEFFICIENT : 0.51766891 0.51766891 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.87001 227.58099 -1224.45100 275.62927 DYNA PROP> 22.84143 -994.44234 235.35184 2.42767 474.35136 DYNA INTERN> 94.53886 119.93204 0.00000 35.50629 35.46675 DYNA EXTERN> -183.26426 -1178.05136 0.00000 -148.57932 0.00000 DYNA PRESS> 0.00000 -316.23424 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 -998.19752 239.51743 -1237.71494 290.08580 DYNA PROP> 20.23105 -995.17443 245.85595 3.02309 176.15288 DYNA INTERN> 77.47063 104.92417 0.00000 37.74408 39.30854 DYNA EXTERN> -166.94305 -1182.86908 0.00000 -147.35023 0.00000 DYNA PRESS> 0.00000 -117.43525 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 -997.50501 251.01817 -1248.52318 304.01465 DYNA PROP> 21.17732 -995.20189 257.84313 2.30312 450.71650 DYNA INTERN> 83.19558 106.79264 0.00000 33.62357 39.49794 DYNA EXTERN> -171.06188 -1190.45976 0.00000 -150.11128 0.00000 DYNA PRESS> 0.00000 -300.47766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50501 251.01817 -1248.52318 304.01465 DYNA PROP> 21.17732 -997.21056 257.84313 0.29446 450.71650 DYNA INTERN> 83.19558 106.79264 0.00000 33.62357 39.49794 DYNA EXTERN> -171.06188 -1190.45976 0.00000 -150.11128 0.00000 DYNA PRESS> 0.00000 -300.47766 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 -998.09986 262.61976 -1260.71961 318.06564 DYNA PROP> 19.71342 -995.03898 268.73500 3.06087 50.83155 DYNA INTERN> 70.21303 109.85767 0.00000 32.29859 33.55913 DYNA EXTERN> -172.18629 -1184.51179 0.00000 -149.94996 0.00000 DYNA PRESS> 0.00000 -33.88770 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 -998.01484 253.31325 -1251.32809 306.79429 DYNA PROP> 20.04602 -995.10842 259.59284 2.90642 -115.37566 DYNA INTERN> 69.43262 107.14398 0.00000 41.85761 30.81621 DYNA EXTERN> -165.96371 -1184.60195 0.00000 -150.01287 0.00000 DYNA PRESS> 0.00000 76.91710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01484 253.31325 -1251.32809 306.79429 DYNA PROP> 20.04602 -996.70805 259.59284 1.30679 -115.37566 DYNA INTERN> 69.43262 107.14398 0.00000 41.85761 30.81621 DYNA EXTERN> -165.96371 -1184.60195 0.00000 -150.01287 0.00000 DYNA PRESS> 0.00000 76.91710 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 -997.80970 256.88406 -1254.69375 311.11898 DYNA PROP> 20.64490 -995.30431 263.53667 2.50538 413.29913 DYNA INTERN> 80.87922 101.25028 0.00000 34.81938 30.60122 DYNA EXTERN> -170.97467 -1178.70825 0.00000 -152.56093 0.00000 DYNA PRESS> 0.00000 -275.53275 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 -997.54814 241.30020 -1238.84834 292.24497 DYNA PROP> 20.97764 -995.35680 248.11824 2.19134 81.46542 DYNA INTERN> 79.85938 115.36060 0.00000 39.64240 34.86782 DYNA EXTERN> -165.96210 -1189.20909 0.00000 -153.40736 0.00000 DYNA PRESS> 0.00000 -54.31028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54814 241.30020 -1238.84834 292.24497 DYNA PROP> 20.97764 -992.79885 248.11824 4.74929 81.46542 DYNA INTERN> 79.85938 115.36060 0.00000 39.64240 34.86782 DYNA EXTERN> -165.96210 -1189.20909 0.00000 -153.40736 0.00000 DYNA PRESS> 0.00000 -54.31028 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 -997.94646 252.06816 -1250.01462 305.28633 DYNA PROP> 21.17091 -995.42199 258.57698 2.52447 241.17591 DYNA INTERN> 85.77301 111.53741 0.00000 35.16009 32.49858 DYNA EXTERN> -177.59978 -1183.98806 0.00000 -153.39587 0.00000 DYNA PRESS> 0.00000 -160.78394 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 -998.01813 245.52885 -1243.54698 297.36640 DYNA PROP> 20.65584 -995.34620 251.91254 2.67193 445.35678 DYNA INTERN> 79.61882 108.59669 0.00000 38.12163 28.06471 DYNA EXTERN> -171.76588 -1170.85110 0.00000 -155.33186 0.00000 DYNA PRESS> 0.00000 -296.90452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01813 245.52885 -1243.54698 297.36640 DYNA PROP> 20.65584 -996.39577 251.91254 1.62236 445.35678 DYNA INTERN> 79.61882 108.59669 0.00000 38.12163 28.06471 DYNA EXTERN> -171.76588 -1170.85110 0.00000 -155.33186 0.00000 DYNA PRESS> 0.00000 -296.90452 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 -996.98818 234.76730 -1231.75548 284.33280 DYNA PROP> 21.76296 -995.24751 242.04541 1.74067 465.10657 DYNA INTERN> 88.20558 114.06251 0.00000 39.00667 36.53205 DYNA EXTERN> -186.28239 -1169.84028 0.00000 -153.43963 0.00000 DYNA PRESS> 0.00000 -310.07104 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 -997.95201 253.84184 -1251.79385 307.43448 DYNA PROP> 20.61730 -995.10319 260.30489 2.84882 -32.39707 DYNA INTERN> 80.92003 93.02270 0.00000 45.84294 34.76620 DYNA EXTERN> -171.13035 -1184.53988 0.00000 -150.67550 0.00000 DYNA PRESS> 0.00000 21.59805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.55158 244.06361 -1241.61519 295.59181 AVER PROP> 20.93533 -995.27613 250.88803 2.27544 252.85210 AVER INTERN> 80.16215 112.29092 0.00000 38.29104 34.43746 AVER EXTERN> -173.10263 -1181.95226 0.00000 -151.74187 0.00000 AVER PRESS> 0.00000 -168.56807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1726.00000 0.37837 8.60461 8.85849 10.42127 FLUC PROP> 0.63983 0.10924 8.36602 0.39652 245.29079 FLUC INTERN> 6.34857 6.68205 0.00000 4.58371 4.22906 FLUC EXTERN> 6.68784 6.79287 0.00000 2.01626 0.00000 FLUC PRESS> 0.00000 163.52719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.33493565E-05 -8.33493565E-05 E AT STEP 0 : -995.23442 -995.23442 CORR. COEFFICIENT : -0.22026444 -0.22026444 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95201 253.84184 -1251.79385 307.43448 DYNA PROP> 20.61730 -996.43580 260.30489 1.51621 -32.39707 DYNA INTERN> 80.92003 93.02270 0.00000 45.84294 34.76620 DYNA EXTERN> -171.13035 -1184.53988 0.00000 -150.67550 0.00000 DYNA PRESS> 0.00000 21.59805 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 -998.21028 243.77130 -1241.98157 295.23778 DYNA PROP> 19.14417 -994.97865 249.68729 3.23162 -271.47885 DYNA INTERN> 73.74071 104.62379 0.00000 43.86923 29.08928 DYNA EXTERN> -176.72590 -1166.28843 0.00000 -150.29025 0.00000 DYNA PRESS> 0.00000 180.98590 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 -997.28362 241.17968 -1238.46330 292.09900 DYNA PROP> 21.02504 -995.13337 248.10605 2.15024 -232.90196 DYNA INTERN> 81.07169 109.13017 0.00000 41.64945 28.50476 DYNA EXTERN> -157.60977 -1192.89402 0.00000 -148.31557 0.00000 DYNA PRESS> 0.00000 155.26797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.28362 241.17968 -1238.46330 292.09900 DYNA PROP> 21.02504 -996.25828 248.10605 1.02534 -232.90196 DYNA INTERN> 81.07169 109.13017 0.00000 41.64945 28.50476 DYNA EXTERN> -157.60977 -1192.89402 0.00000 -148.31557 0.00000 DYNA PRESS> 0.00000 155.26797 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 -997.41578 238.54563 -1235.96141 288.90883 DYNA PROP> 20.76188 -995.11570 245.44222 2.30008 482.55735 DYNA INTERN> 82.50137 113.26108 0.00000 43.83156 42.23266 DYNA EXTERN> -182.26335 -1182.45865 0.00000 -153.06607 0.00000 DYNA PRESS> 0.00000 -321.70490 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 -996.86042 235.89987 -1232.76028 285.70448 DYNA PROP> 21.75120 -995.21121 243.58734 1.64921 117.98179 DYNA INTERN> 84.92967 120.72582 0.00000 36.96730 36.80281 DYNA EXTERN> -170.46557 -1191.05917 0.00000 -150.66114 0.00000 DYNA PRESS> 0.00000 -78.65452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86042 235.89987 -1232.76028 285.70448 DYNA PROP> 21.75120 -994.01826 243.58734 2.84216 117.98179 DYNA INTERN> 84.92967 120.72582 0.00000 36.96730 36.80281 DYNA EXTERN> -170.46557 -1191.05917 0.00000 -150.66114 0.00000 DYNA PRESS> 0.00000 -78.65452 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 -997.33267 248.17726 -1245.50993 300.57395 DYNA PROP> 21.89062 -995.20820 255.43879 2.12447 384.92593 DYNA INTERN> 80.16507 112.90295 0.00000 37.67981 34.44178 DYNA EXTERN> -179.75351 -1180.69316 0.00000 -150.25288 0.00000 DYNA PRESS> 0.00000 -256.61728 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 -997.08123 231.00921 -1228.09043 279.78128 DYNA PROP> 22.13357 -995.21507 238.69514 1.86616 734.37758 DYNA INTERN> 83.10224 112.96314 0.00000 38.28251 46.60725 DYNA EXTERN> -172.36982 -1185.68558 0.00000 -150.99018 0.00000 DYNA PRESS> 0.00000 -489.58505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08123 231.00921 -1228.09043 279.78128 DYNA PROP> 22.13357 -994.74429 238.69514 2.33694 734.37758 DYNA INTERN> 83.10224 112.96314 0.00000 38.28251 46.60725 DYNA EXTERN> -172.36982 -1185.68558 0.00000 -150.99018 0.00000 DYNA PRESS> 0.00000 -489.58505 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 -997.73208 238.22839 -1235.96047 288.52462 DYNA PROP> 20.96975 -995.08130 244.98909 2.65078 160.39168 DYNA INTERN> 85.84806 112.29093 0.00000 43.09946 34.68522 DYNA EXTERN> -176.89834 -1184.06607 0.00000 -150.91974 0.00000 DYNA PRESS> 0.00000 -106.92779 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 -997.69972 257.08215 -1254.78187 311.35890 DYNA PROP> 21.03746 -995.08617 263.80481 2.61355 432.78277 DYNA INTERN> 79.72211 97.39437 0.00000 47.77633 36.13825 DYNA EXTERN> -179.59296 -1180.25628 0.00000 -155.96368 0.00000 DYNA PRESS> 0.00000 -288.52185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69972 257.08215 -1254.78187 311.35890 DYNA PROP> 21.03746 -994.97610 263.80481 2.72362 432.78277 DYNA INTERN> 79.72211 97.39437 0.00000 47.77633 36.13825 DYNA EXTERN> -179.59296 -1180.25628 0.00000 -155.96368 0.00000 DYNA PRESS> 0.00000 -288.52185 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 -997.81345 244.72460 -1242.53805 296.39235 DYNA PROP> 20.19417 -995.04310 251.23515 2.77034 24.10527 DYNA INTERN> 73.56084 115.27162 0.00000 38.38155 33.38851 DYNA EXTERN> -167.71102 -1183.20533 0.00000 -152.22422 0.00000 DYNA PRESS> 0.00000 -16.07018 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 -997.29029 251.60724 -1248.89753 304.72809 DYNA PROP> 21.47599 -995.04527 258.72679 2.24502 462.53832 DYNA INTERN> 83.67949 103.62071 0.00000 36.60039 31.47008 DYNA EXTERN> -173.38078 -1180.22107 0.00000 -150.66635 0.00000 DYNA PRESS> 0.00000 -308.35888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.44315 242.95912 -1240.40227 294.25413 AVER PROP> 21.20962 -995.12732 249.90779 2.31583 256.38486 AVER INTERN> 81.89394 111.23986 0.00000 40.70747 35.76237 AVER EXTERN> -174.93761 -1183.60158 0.00000 -151.46672 0.00000 AVER PRESS> 0.00000 -170.92324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1728.00000 0.36455 8.17709 8.43303 9.90349 FLUC PROP> 0.65943 0.06442 7.94492 0.39078 265.54839 FLUC INTERN> 6.18121 6.75324 0.00000 4.44032 4.17948 FLUC EXTERN> 7.50669 7.69425 0.00000 1.98921 0.00000 FLUC PRESS> 0.00000 177.03226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.17619439E-05 5.17619439E-05 E AT STEP 0 : -995.15323 -995.15323 CORR. COEFFICIENT : 0.23195354 0.23195354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.29029 251.60724 -1248.89753 304.72809 DYNA PROP> 21.47599 -995.41316 258.72679 1.87714 462.53832 DYNA INTERN> 83.67949 103.62071 0.00000 36.60039 31.47008 DYNA EXTERN> -173.38078 -1180.22107 0.00000 -150.66635 0.00000 DYNA PRESS> 0.00000 -308.35888 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 -997.44670 244.38074 -1241.82744 295.97589 DYNA PROP> 21.58061 -995.07116 251.32955 2.37554 155.66400 DYNA INTERN> 94.19377 99.66443 0.00000 47.82793 31.01984 DYNA EXTERN> -179.25803 -1185.70523 0.00000 -149.57015 0.00000 DYNA PRESS> 0.00000 -103.77600 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 -997.48526 244.29225 -1241.77751 295.86872 DYNA PROP> 20.91802 -995.06708 251.30574 2.41819 193.19069 DYNA INTERN> 71.10299 116.09876 0.00000 42.80486 32.43107 DYNA EXTERN> -181.37912 -1172.52819 0.00000 -150.30788 0.00000 DYNA PRESS> 0.00000 -128.79379 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> 864200 1728.40000 -997.48526 244.29225 -1241.77751 295.86872 DYNA PROP> 20.91802 -995.30112 251.30574 2.18415 193.19069 DYNA INTERN> 71.10299 116.09876 0.00000 42.80486 32.43107 DYNA EXTERN> -181.37912 -1172.52819 0.00000 -150.30788 0.00000 DYNA PRESS> 0.00000 -128.79379 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 -997.48608 244.70906 -1242.19514 296.37353 DYNA PROP> 21.61556 -995.14063 251.85985 2.34545 580.30667 DYNA INTERN> 85.98513 99.17525 0.00000 44.16704 32.94303 DYNA EXTERN> -170.22854 -1181.95777 0.00000 -152.27928 0.00000 DYNA PRESS> 0.00000 -386.87111 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 -997.24827 232.85571 -1230.10398 282.01762 DYNA PROP> 21.34254 -995.01695 239.83809 2.23132 -27.50113 DYNA INTERN> 65.68514 110.85006 0.00000 51.93148 44.36146 DYNA EXTERN> -164.78884 -1188.15522 0.00000 -149.98805 0.00000 DYNA PRESS> 0.00000 18.33409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24827 232.85571 -1230.10398 282.01762 DYNA PROP> 21.34254 -992.21002 239.83809 5.03826 -27.50113 DYNA INTERN> 65.68514 110.85006 0.00000 51.93148 44.36146 DYNA EXTERN> -164.78884 -1188.15522 0.00000 -149.98805 0.00000 DYNA PRESS> 0.00000 18.33409 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 -997.77632 259.43774 -1257.21407 314.21182 DYNA PROP> 19.72724 -994.90625 265.55737 2.87007 218.36782 DYNA INTERN> 72.48672 109.51280 0.00000 35.52361 30.94641 DYNA EXTERN> -179.87116 -1178.32926 0.00000 -147.48319 0.00000 DYNA PRESS> 0.00000 -145.57855 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 -997.68704 247.53514 -1245.22218 299.79627 DYNA PROP> 20.07571 -994.91843 253.85775 2.76861 368.61363 DYNA INTERN> 72.99022 119.07005 0.00000 39.35024 38.09994 DYNA EXTERN> -184.59757 -1184.54555 0.00000 -145.58951 0.00000 DYNA PRESS> 0.00000 -245.74242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68704 247.53514 -1245.22218 299.79627 DYNA PROP> 20.07571 -995.39936 253.85775 2.28768 368.61363 DYNA INTERN> 72.99022 119.07005 0.00000 39.35024 38.09994 DYNA EXTERN> -184.59757 -1184.54555 0.00000 -145.58951 0.00000 DYNA PRESS> 0.00000 -245.74242 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 -997.50596 249.88297 -1247.38894 302.63979 DYNA PROP> 20.39954 -995.13237 256.59792 2.37359 83.79857 DYNA INTERN> 76.83244 119.44301 0.00000 47.59629 36.51106 DYNA EXTERN> -184.82204 -1196.88183 0.00000 -146.06786 0.00000 DYNA PRESS> 0.00000 -55.86571 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 -997.26555 240.64373 -1237.90928 291.44990 DYNA PROP> 21.04715 -995.12633 247.58896 2.13921 35.94927 DYNA INTERN> 82.71474 121.86320 0.00000 41.36918 37.46978 DYNA EXTERN> -182.93882 -1192.82853 0.00000 -145.55883 0.00000 DYNA PRESS> 0.00000 -23.96618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26555 240.64373 -1237.90928 291.44990 DYNA PROP> 21.04715 -995.00413 247.58896 2.26142 35.94927 DYNA INTERN> 82.71474 121.86320 0.00000 41.36918 37.46978 DYNA EXTERN> -182.93882 -1192.82853 0.00000 -145.55883 0.00000 DYNA PRESS> 0.00000 -23.96618 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 -997.37781 235.37452 -1232.75233 285.06822 DYNA PROP> 21.38502 -995.21138 242.50846 2.16643 802.87925 DYNA INTERN> 86.66777 117.35798 0.00000 41.88711 31.31649 DYNA EXTERN> -179.41414 -1180.01375 0.00000 -150.55378 0.00000 DYNA PRESS> 0.00000 -535.25284 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 -997.26758 227.17200 -1224.43958 275.13394 DYNA PROP> 21.40952 -995.10739 234.31475 2.16018 25.22683 DYNA INTERN> 80.76157 110.01714 0.00000 42.32949 49.75116 DYNA EXTERN> -175.81939 -1183.02642 0.00000 -148.45313 0.00000 DYNA PRESS> 0.00000 -16.81789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.38835 243.70395 -1241.09230 295.15621 AVER PROP> 21.10846 -995.08204 250.62269 2.30631 244.67440 AVER INTERN> 79.84190 111.61884 0.00000 42.40465 36.61449 AVER EXTERN> -179.34941 -1183.49544 0.00000 -148.72732 0.00000 AVER PRESS> 0.00000 -163.11627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1730.00000 0.40131 8.84223 9.07191 10.70905 FLUC PROP> 0.71208 0.08386 8.57575 0.42711 264.64367 FLUC INTERN> 6.67149 7.52991 0.00000 4.35665 4.66094 FLUC EXTERN> 7.09703 7.25804 0.00000 2.36867 0.00000 FLUC PRESS> 0.00000 176.42911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.77018873E-05 -5.77018873E-05 E AT STEP 0 : -995.05317 -995.05317 CORR. COEFFICIENT : -0.19863305 -0.19863305 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26758 227.17200 -1224.43958 275.13394 DYNA PROP> 21.40952 -995.16466 234.31475 2.10292 25.22683 DYNA INTERN> 80.76157 110.01714 0.00000 42.32949 49.75116 DYNA EXTERN> -175.81939 -1183.02642 0.00000 -148.45313 0.00000 DYNA PRESS> 0.00000 -16.81789 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 -996.92483 239.72532 -1236.65015 290.33758 DYNA PROP> 21.70538 -994.98387 247.08921 1.94096 645.91135 DYNA INTERN> 85.01615 110.05466 0.00000 44.91462 41.87974 DYNA EXTERN> -183.33917 -1188.83591 0.00000 -146.34025 0.00000 DYNA PRESS> 0.00000 -430.60757 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 -997.25111 231.81592 -1229.06704 280.75831 DYNA PROP> 21.39757 -994.94133 238.71461 2.30979 340.22346 DYNA INTERN> 86.77871 112.04278 0.00000 36.91688 37.99683 DYNA EXTERN> -174.09533 -1186.08425 0.00000 -142.62267 0.00000 DYNA PRESS> 0.00000 -226.81564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.25111 231.81592 -1229.06704 280.75831 DYNA PROP> 21.39757 -995.31987 238.71461 1.93124 340.22346 DYNA INTERN> 86.77871 112.04278 0.00000 36.91688 37.99683 DYNA EXTERN> -174.09533 -1186.08425 0.00000 -142.62267 0.00000 DYNA PRESS> 0.00000 -226.81564 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 -997.45772 253.58493 -1251.04266 307.12333 DYNA PROP> 20.28529 -994.75684 260.08153 2.70088 413.18174 DYNA INTERN> 77.56652 107.88040 0.00000 37.42588 45.27671 DYNA EXTERN> -183.45336 -1190.86222 0.00000 -144.87657 0.00000 DYNA PRESS> 0.00000 -275.45449 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 -997.30402 248.82843 -1246.13244 301.36260 DYNA PROP> 21.25747 -994.92051 255.73316 2.38350 329.77309 DYNA INTERN> 82.65500 114.40865 0.00000 32.72657 32.32864 DYNA EXTERN> -167.12504 -1196.05921 0.00000 -145.06706 0.00000 DYNA PRESS> 0.00000 -219.84873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.30402 248.82843 -1246.13244 301.36260 DYNA PROP> 21.25747 -995.62077 255.73316 1.68325 329.77309 DYNA INTERN> 82.65500 114.40865 0.00000 32.72657 32.32864 DYNA EXTERN> -167.12504 -1196.05921 0.00000 -145.06706 0.00000 DYNA PRESS> 0.00000 -219.84873 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 -997.82567 250.75205 -1248.57772 303.69235 DYNA PROP> 21.32525 -995.02757 257.58921 2.79810 780.53456 DYNA INTERN> 92.62174 100.83855 0.00000 32.17971 34.15422 DYNA EXTERN> -176.70439 -1177.97500 0.00000 -153.69254 0.00000 DYNA PRESS> 0.00000 -520.35638 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 -997.15093 227.41818 -1224.56911 275.43210 DYNA PROP> 22.21188 -995.25427 234.90420 1.89666 457.71224 DYNA INTERN> 94.89465 109.17767 0.00000 40.14901 30.74260 DYNA EXTERN> -166.81022 -1175.73901 0.00000 -156.98381 0.00000 DYNA PRESS> 0.00000 -305.14149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865600 1731.20000 -997.15093 227.41818 -1224.56911 275.43210 DYNA PROP> 22.21188 -996.52074 234.90420 0.63018 457.71224 DYNA INTERN> 94.89465 109.17767 0.00000 40.14901 30.74260 DYNA EXTERN> -166.81022 -1175.73901 0.00000 -156.98381 0.00000 DYNA PRESS> 0.00000 -305.14149 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 -997.28729 233.83467 -1231.12196 283.20327 DYNA PROP> 21.77515 -995.30658 241.22083 1.98071 710.29988 DYNA INTERN> 85.16717 107.15592 0.00000 37.80125 41.62439 DYNA EXTERN> -167.17600 -1175.49070 0.00000 -160.20400 0.00000 DYNA PRESS> 0.00000 -473.53325 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 -997.97761 238.89273 -1236.87035 289.32922 DYNA PROP> 20.52275 -995.11834 245.44010 2.85927 113.42151 DYNA INTERN> 65.55589 115.91304 0.00000 31.75297 43.69657 DYNA EXTERN> -163.88126 -1174.62126 0.00000 -155.28630 0.00000 DYNA PRESS> 0.00000 -75.61434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97761 238.89273 -1236.87035 289.32922 DYNA PROP> 20.52275 -996.44165 245.44010 1.53597 113.42151 DYNA INTERN> 65.55589 115.91304 0.00000 31.75297 43.69657 DYNA EXTERN> -163.88126 -1174.62126 0.00000 -155.28630 0.00000 DYNA PRESS> 0.00000 -75.61434 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 -997.23202 253.15005 -1250.38207 306.59663 DYNA PROP> 21.15738 -995.07896 260.18433 2.15306 148.21914 DYNA INTERN> 81.63020 99.20431 0.00000 39.17109 32.02746 DYNA EXTERN> -163.71513 -1188.17075 0.00000 -150.52925 0.00000 DYNA PRESS> 0.00000 -98.81276 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 -997.13816 237.20416 -1234.34232 287.28415 DYNA PROP> 20.47540 -994.94917 244.20833 2.18899 381.67009 DYNA INTERN> 74.95008 125.17172 0.00000 30.43131 38.02011 DYNA EXTERN> -168.93682 -1188.24433 0.00000 -145.73439 0.00000 DYNA PRESS> 0.00000 -254.44673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.36592 242.44333 -1239.80926 293.62945 AVER PROP> 21.18500 -995.03906 249.42446 2.32686 255.87626 AVER INTERN> 81.18392 109.36646 0.00000 39.76188 36.12863 AVER EXTERN> -172.78505 -1183.42240 0.00000 -150.04270 0.00000 AVER PRESS> 0.00000 -170.58417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1732.00000 0.40943 9.09763 9.30310 11.01838 FLUC PROP> 0.68551 0.13548 8.85610 0.41880 272.39935 FLUC INTERN> 7.00536 6.88582 0.00000 4.37846 4.65745 FLUC EXTERN> 8.20966 7.19425 0.00000 5.78193 0.00000 FLUC PRESS> 0.00000 181.59957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92979762E-04 -1.92979762E-04 E AT STEP 0 : -994.94248 -994.94248 CORR. COEFFICIENT : -0.41120102 -0.41120102 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.13816 237.20416 -1234.34232 287.28415 DYNA PROP> 20.47540 -995.62474 244.20833 1.51342 381.67009 DYNA INTERN> 74.95008 125.17172 0.00000 30.43131 38.02011 DYNA EXTERN> -168.93682 -1188.24433 0.00000 -145.73439 0.00000 DYNA PRESS> 0.00000 -254.44673 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 -997.77307 253.86996 -1251.64304 307.46854 DYNA PROP> 19.88095 -994.82798 260.10031 2.94509 145.64702 DYNA INTERN> 71.28856 101.49510 0.00000 36.82607 39.13956 DYNA EXTERN> -173.88451 -1183.88340 0.00000 -142.62441 0.00000 DYNA PRESS> 0.00000 -97.09801 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 -997.57762 248.20032 -1245.77794 300.60188 DYNA PROP> 20.67191 -994.91216 254.76101 2.66546 155.61664 DYNA INTERN> 79.18851 94.34765 0.00000 49.99880 31.84746 DYNA EXTERN> -175.27296 -1184.08012 0.00000 -141.80729 0.00000 DYNA PRESS> 0.00000 -103.74443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.57762 248.20032 -1245.77794 300.60188 DYNA PROP> 20.67191 -994.90502 254.76101 2.67260 155.61664 DYNA INTERN> 79.18851 94.34765 0.00000 49.99880 31.84746 DYNA EXTERN> -175.27296 -1184.08012 0.00000 -141.80729 0.00000 DYNA PRESS> 0.00000 -103.74443 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 -996.97467 229.07830 -1226.05297 277.44270 DYNA PROP> 21.06884 -995.08490 236.17969 1.88977 232.42295 DYNA INTERN> 84.05342 117.82639 0.00000 48.66485 33.29416 DYNA EXTERN> -178.14958 -1186.61241 0.00000 -145.12978 0.00000 DYNA PRESS> 0.00000 -154.94863 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 -997.45514 247.42276 -1244.87790 299.66016 DYNA PROP> 20.56060 -995.03692 254.13191 2.41822 572.78649 DYNA INTERN> 86.18269 91.71449 0.00000 43.67995 27.92351 DYNA EXTERN> -174.91381 -1167.77651 0.00000 -151.68823 0.00000 DYNA PRESS> 0.00000 -381.85766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45514 247.42276 -1244.87790 299.66016 DYNA PROP> 20.56060 -994.76339 254.13191 2.69175 572.78649 DYNA INTERN> 86.18269 91.71449 0.00000 43.67995 27.92351 DYNA EXTERN> -174.91381 -1167.77651 0.00000 -151.68823 0.00000 DYNA PRESS> 0.00000 -381.85766 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 -996.86423 239.88200 -1236.74623 290.52735 DYNA PROP> 21.53781 -995.08794 247.16275 1.77629 331.54689 DYNA INTERN> 82.87020 111.25261 0.00000 39.84627 37.74647 DYNA EXTERN> -169.96810 -1185.65527 0.00000 -152.83840 0.00000 DYNA PRESS> 0.00000 -221.03126 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 -997.60483 245.22448 -1242.82930 296.99776 DYNA PROP> 20.50794 -994.99457 251.86902 2.61026 355.38055 DYNA INTERN> 77.94686 102.98284 0.00000 39.00567 34.41671 DYNA EXTERN> -168.54627 -1177.17743 0.00000 -151.45769 0.00000 DYNA PRESS> 0.00000 -236.92037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60483 245.22448 -1242.82930 296.99776 DYNA PROP> 20.50794 -991.67780 251.86902 5.92703 355.38055 DYNA INTERN> 77.94686 102.98284 0.00000 39.00567 34.41671 DYNA EXTERN> -168.54627 -1177.17743 0.00000 -151.45769 0.00000 DYNA PRESS> 0.00000 -236.92037 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 -998.02439 246.61884 -1244.64323 298.68651 DYNA PROP> 20.05022 -994.87735 252.72942 3.14704 612.68255 DYNA INTERN> 83.40850 104.91210 0.00000 43.72725 32.08193 DYNA EXTERN> -176.08453 -1180.03024 0.00000 -152.65824 0.00000 DYNA PRESS> 0.00000 -408.45504 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 -997.81812 250.47605 -1248.29417 303.35808 DYNA PROP> 20.41327 -994.96151 256.70009 2.85661 239.68277 DYNA INTERN> 78.00647 104.11497 0.00000 41.13711 29.71666 DYNA EXTERN> -172.34645 -1175.63261 0.00000 -153.29032 0.00000 DYNA PRESS> 0.00000 -159.78852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.81812 250.47605 -1248.29417 303.35808 DYNA PROP> 20.41327 -997.51290 256.70009 0.30522 239.68277 DYNA INTERN> 78.00647 104.11497 0.00000 41.13711 29.71666 DYNA EXTERN> -172.34645 -1175.63261 0.00000 -153.29032 0.00000 DYNA PRESS> 0.00000 -159.78852 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 -997.22837 239.18202 -1236.41040 289.67959 DYNA PROP> 20.45866 -994.84391 245.94193 2.38447 43.57871 DYNA INTERN> 78.97040 109.93793 0.00000 38.83356 41.20974 DYNA EXTERN> -174.37194 -1179.39840 0.00000 -151.59169 0.00000 DYNA PRESS> 0.00000 -29.05247 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 -997.68986 262.97109 -1260.66095 318.49115 DYNA PROP> 20.05117 -994.83676 269.19517 2.85310 86.10111 DYNA INTERN> 77.61107 104.36259 0.00000 36.89561 25.63770 DYNA EXTERN> -178.01692 -1175.96412 0.00000 -151.18688 0.00000 DYNA PRESS> 0.00000 -57.40074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.25020 243.70873 -1240.95894 295.16200 AVER PROP> 20.82027 -994.97461 250.53382 2.27559 251.27632 AVER INTERN> 78.67034 110.34799 0.00000 41.09629 34.21098 AVER EXTERN> -175.39293 -1180.56692 0.00000 -149.32468 0.00000 AVER PRESS> 0.00000 -167.51755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1734.00000 0.37527 8.48491 8.72460 10.27629 FLUC PROP> 0.60187 0.07906 8.25950 0.40142 238.22665 FLUC INTERN> 5.78711 7.32083 0.00000 4.57977 4.31699 FLUC EXTERN> 6.61158 7.81723 0.00000 4.16523 0.00000 FLUC PRESS> 0.00000 158.81777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92889912E-05 1.92889912E-05 E AT STEP 0 : -994.98427 -994.98427 CORR. COEFFICIENT : 7.04328611E-02 7.04328611E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68986 262.97109 -1260.66095 318.49115 DYNA PROP> 20.05117 -996.09349 269.19517 1.59636 86.10111 DYNA INTERN> 77.61107 104.36259 0.00000 36.89561 25.63770 DYNA EXTERN> -178.01692 -1175.96412 0.00000 -151.18688 0.00000 DYNA PRESS> 0.00000 -57.40074 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 -997.06699 248.84688 -1245.91386 301.38495 DYNA PROP> 21.31626 -995.02255 255.80387 2.04443 204.48808 DYNA INTERN> 80.51558 102.97101 0.00000 45.10859 28.49417 DYNA EXTERN> -169.44720 -1181.36705 0.00000 -152.18896 0.00000 DYNA PRESS> 0.00000 -136.32538 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 -997.59290 255.60950 -1253.20240 309.57533 DYNA PROP> 19.79042 -995.00435 262.08168 2.58855 465.71108 DYNA INTERN> 73.98764 121.11706 0.00000 31.89876 32.48569 DYNA EXTERN> -181.65322 -1179.04120 0.00000 -151.99713 0.00000 DYNA PRESS> 0.00000 -310.47405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59290 255.60950 -1253.20240 309.57533 DYNA PROP> 19.79042 -992.50940 262.08168 5.08350 465.71108 DYNA INTERN> 73.98764 121.11706 0.00000 31.89876 32.48569 DYNA EXTERN> -181.65322 -1179.04120 0.00000 -151.99713 0.00000 DYNA PRESS> 0.00000 -310.47405 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 -996.86737 245.54794 -1242.41531 297.38951 DYNA PROP> 21.25086 -995.02303 252.63016 1.84434 389.05199 DYNA INTERN> 81.68508 98.91227 0.00000 35.69771 36.62809 DYNA EXTERN> -160.87979 -1182.32835 0.00000 -152.13033 0.00000 DYNA PRESS> 0.00000 -259.36800 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 -996.99549 233.46788 -1230.46337 282.75904 DYNA PROP> 20.97594 -994.84376 240.23990 2.15173 490.26807 DYNA INTERN> 82.98660 110.37051 0.00000 43.00121 38.85352 DYNA EXTERN> -170.78212 -1186.89323 0.00000 -147.99985 0.00000 DYNA PRESS> 0.00000 -326.84538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99549 233.46788 -1230.46337 282.75904 DYNA PROP> 20.97594 -994.21194 240.23990 2.78355 490.26807 DYNA INTERN> 82.98660 110.37051 0.00000 43.00121 38.85352 DYNA EXTERN> -170.78212 -1186.89323 0.00000 -147.99985 0.00000 DYNA PRESS> 0.00000 -326.84538 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 -997.40212 243.55994 -1240.96206 294.98179 DYNA PROP> 20.65963 -994.81212 250.12157 2.59000 -58.82583 DYNA INTERN> 84.15748 106.63293 0.00000 50.20434 29.28244 DYNA EXTERN> -170.86813 -1192.17392 0.00000 -148.19719 0.00000 DYNA PRESS> 0.00000 39.21722 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 -996.64337 240.37761 -1237.02098 291.12759 DYNA PROP> 21.75695 -994.91160 247.68366 1.73177 99.69118 DYNA INTERN> 82.16753 117.12246 0.00000 41.84905 25.67873 DYNA EXTERN> -182.69817 -1171.51175 0.00000 -149.62882 0.00000 DYNA PRESS> 0.00000 -66.46079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.64337 240.37761 -1237.02098 291.12759 DYNA PROP> 21.75695 -996.57187 247.68366 0.07150 99.69118 DYNA INTERN> 82.16753 117.12246 0.00000 41.84905 25.67873 DYNA EXTERN> -182.69817 -1171.51175 0.00000 -149.62882 0.00000 DYNA PRESS> 0.00000 -66.46079 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 -996.95792 233.33746 -1230.29538 282.60109 DYNA PROP> 21.52641 -994.88195 240.40712 2.07597 3.22035 DYNA INTERN> 78.73753 115.59738 0.00000 38.83475 36.32111 DYNA EXTERN> -164.92324 -1185.03152 0.00000 -149.83138 0.00000 DYNA PRESS> 0.00000 -2.14690 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 -997.00179 242.57265 -1239.57444 293.78607 DYNA PROP> 21.11991 -994.93103 249.39023 2.07076 -16.66523 DYNA INTERN> 80.23778 116.64956 0.00000 36.50972 30.39717 DYNA EXTERN> -172.02739 -1183.92236 0.00000 -147.41893 0.00000 DYNA PRESS> 0.00000 11.11016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00179 242.57265 -1239.57444 293.78607 DYNA PROP> 21.11991 -996.77477 249.39023 0.22702 -16.66523 DYNA INTERN> 80.23778 116.64956 0.00000 36.50972 30.39717 DYNA EXTERN> -172.02739 -1183.92236 0.00000 -147.41893 0.00000 DYNA PRESS> 0.00000 11.11016 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 -996.88821 240.23172 -1237.11993 290.95090 DYNA PROP> 21.05436 -994.93430 247.20438 1.95392 623.07519 DYNA INTERN> 80.83215 118.07073 0.00000 37.07851 37.48929 DYNA EXTERN> -178.56940 -1183.31847 0.00000 -148.70274 0.00000 DYNA PRESS> 0.00000 -415.38346 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 -997.04364 240.03729 -1237.08094 290.71543 DYNA PROP> 21.02650 -995.01242 246.88352 2.03122 299.12867 DYNA INTERN> 81.74191 115.22728 0.00000 40.19799 34.76734 DYNA EXTERN> -182.12255 -1175.73189 0.00000 -151.16101 0.00000 DYNA PRESS> 0.00000 -199.41911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.19871 244.12920 -1241.32790 295.67124 AVER PROP> 20.81688 -994.94115 250.90263 2.25756 251.73479 AVER INTERN> 79.12211 112.81847 0.00000 39.87494 33.58944 AVER EXTERN> -175.39293 -1181.06220 0.00000 -150.27773 0.00000 AVER PRESS> 0.00000 -167.82320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1736.00000 0.37966 9.33027 9.57015 11.30013 FLUC PROP> 0.63357 0.08373 9.12796 0.40583 293.88547 FLUC INTERN> 6.06002 7.07409 0.00000 5.22617 3.97032 FLUC EXTERN> 7.31458 6.66524 0.00000 1.71541 0.00000 FLUC PRESS> 0.00000 195.92364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.70387730E-05 7.70387730E-05 E AT STEP 0 : -994.97971 -994.97971 CORR. COEFFICIENT : 0.26561974 0.26561974 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.04364 240.03729 -1237.08094 290.71543 DYNA PROP> 21.02650 -994.73470 246.88352 2.30895 299.12867 DYNA INTERN> 81.74191 115.22728 0.00000 40.19799 34.76734 DYNA EXTERN> -182.12255 -1175.73189 0.00000 -151.16101 0.00000 DYNA PRESS> 0.00000 -199.41911 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 -996.64298 225.47610 -1222.11908 273.07998 DYNA PROP> 22.06812 -995.05053 232.79066 1.59245 -31.60184 DYNA INTERN> 96.35950 105.44808 0.00000 50.01422 35.08639 DYNA EXTERN> -176.48891 -1181.50611 0.00000 -151.03225 0.00000 DYNA PRESS> 0.00000 21.06789 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 -997.38533 251.80695 -1249.19227 304.96996 DYNA PROP> 20.37245 -994.90902 258.28039 2.47631 842.56629 DYNA INTERN> 77.40140 103.43008 0.00000 40.55805 38.38356 DYNA EXTERN> -176.98019 -1181.46639 0.00000 -150.51878 0.00000 DYNA PRESS> 0.00000 -561.71086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38533 251.80695 -1249.19227 304.96996 DYNA PROP> 20.37245 -992.87914 258.28039 4.50618 842.56629 DYNA INTERN> 77.40140 103.43008 0.00000 40.55805 38.38356 DYNA EXTERN> -176.98019 -1181.46639 0.00000 -150.51878 0.00000 DYNA PRESS> 0.00000 -561.71086 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 -997.15834 253.14793 -1250.30628 306.59407 DYNA PROP> 20.61309 -994.98869 259.89744 2.16965 206.27197 DYNA INTERN> 68.21293 111.23236 0.00000 42.47525 32.09929 DYNA EXTERN> -161.68618 -1195.60101 0.00000 -147.03891 0.00000 DYNA PRESS> 0.00000 -137.51465 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 -997.63910 252.59777 -1250.23687 305.92775 DYNA PROP> 20.62692 -994.98736 259.02846 2.65174 141.56757 DYNA INTERN> 79.93785 112.27540 0.00000 43.65974 34.34767 DYNA EXTERN> -179.92732 -1189.28390 0.00000 -151.24631 0.00000 DYNA PRESS> 0.00000 -94.37838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.63910 252.59777 -1250.23687 305.92775 DYNA PROP> 20.62692 -996.45392 259.02846 1.18518 141.56757 DYNA INTERN> 79.93785 112.27540 0.00000 43.65974 34.34767 DYNA EXTERN> -179.92732 -1189.28390 0.00000 -151.24631 0.00000 DYNA PRESS> 0.00000 -94.37838 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 -997.09243 253.56161 -1250.65403 307.09508 DYNA PROP> 21.54959 -995.11067 260.59607 1.98176 -11.14852 DYNA INTERN> 72.73598 108.90209 0.00000 37.33047 35.06509 DYNA EXTERN> -170.57198 -1180.33240 0.00000 -153.78328 0.00000 DYNA PRESS> 0.00000 7.43235 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 -998.07851 254.96012 -1253.03863 308.78886 DYNA PROP> 19.62493 -995.04706 261.18987 3.03145 642.22301 DYNA INTERN> 71.30932 104.85483 0.00000 43.98931 41.37144 DYNA EXTERN> -176.88058 -1183.66491 0.00000 -154.01806 0.00000 DYNA PRESS> 0.00000 -428.14867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.07851 254.96012 -1253.03863 308.78886 DYNA PROP> 19.62493 -994.24930 261.18987 3.82921 642.22301 DYNA INTERN> 71.30932 104.85483 0.00000 43.98931 41.37144 DYNA EXTERN> -176.88058 -1183.66491 0.00000 -154.01806 0.00000 DYNA PRESS> 0.00000 -428.14867 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 -996.67382 236.29396 -1232.96778 286.18178 DYNA PROP> 21.98896 -995.16380 243.68065 1.51001 -127.65213 DYNA INTERN> 77.88537 126.37131 0.00000 43.23425 38.98139 DYNA EXTERN> -175.70539 -1189.72197 0.00000 -154.01273 0.00000 DYNA PRESS> 0.00000 85.10142 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 -997.61424 254.94321 -1252.55745 308.76837 DYNA PROP> 20.83812 -994.96347 261.55551 2.65077 265.04586 DYNA INTERN> 76.95220 119.51320 0.00000 42.38362 29.47881 DYNA EXTERN> -180.79520 -1187.92623 0.00000 -152.16385 0.00000 DYNA PRESS> 0.00000 -176.69724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61424 254.94321 -1252.55745 308.76837 DYNA PROP> 20.83812 -995.95569 261.55551 1.65855 265.04586 DYNA INTERN> 76.95220 119.51320 0.00000 42.38362 29.47881 DYNA EXTERN> -180.79520 -1187.92623 0.00000 -152.16385 0.00000 DYNA PRESS> 0.00000 -176.69724 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 -996.81717 243.94845 -1240.76562 295.45233 DYNA PROP> 21.43138 -995.13223 251.17062 1.68495 352.11315 DYNA INTERN> 77.46390 109.61470 0.00000 41.73923 30.18597 DYNA EXTERN> -166.68532 -1181.39486 0.00000 -151.68923 0.00000 DYNA PRESS> 0.00000 -234.74210 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 -996.68060 228.02430 -1224.70490 276.16618 DYNA PROP> 22.01072 -995.14073 235.39506 1.53987 360.61431 DYNA INTERN> 94.16548 103.50468 0.00000 44.19866 34.29209 DYNA EXTERN> -167.63885 -1181.57304 0.00000 -151.65392 0.00000 DYNA PRESS> 0.00000 -240.40954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.28665 246.53396 -1243.82061 298.58371 AVER PROP> 20.89522 -995.04023 253.27477 2.24642 241.63703 AVER INTERN> 78.59002 110.75844 0.00000 41.21110 35.26340 AVER EXTERN> -174.86350 -1183.24520 0.00000 -151.53486 0.00000 AVER PRESS> 0.00000 -161.09135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1738.00000 0.37185 8.15566 8.37605 9.87754 FLUC PROP> 0.65266 0.07019 7.93281 0.40131 285.40268 FLUC INTERN> 6.19379 6.96125 0.00000 4.01645 4.54749 FLUC EXTERN> 7.40212 8.71954 0.00000 2.00631 0.00000 FLUC PRESS> 0.00000 190.26846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.40997055E-05 -8.40997055E-05 E AT STEP 0 : -994.99814 -994.99814 CORR. COEFFICIENT : -0.34588362 -0.34588362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.68060 228.02430 -1224.70490 276.16618 DYNA PROP> 22.01072 -994.85594 235.39506 1.82466 360.61431 DYNA INTERN> 94.16548 103.50468 0.00000 44.19866 34.29209 DYNA EXTERN> -167.63885 -1181.57304 0.00000 -151.65392 0.00000 DYNA PRESS> 0.00000 -240.40954 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 -997.90005 251.69354 -1249.59359 304.83262 DYNA PROP> 20.47955 -995.01648 258.09154 2.88357 239.51490 DYNA INTERN> 75.63614 108.74716 0.00000 33.96924 38.25943 DYNA EXTERN> -169.55271 -1187.49789 0.00000 -149.15496 0.00000 DYNA PRESS> 0.00000 -159.67660 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 -997.80997 240.45471 -1238.26468 291.22097 DYNA PROP> 21.11646 -995.27053 247.24554 2.53945 547.06848 DYNA INTERN> 72.03584 117.89302 0.00000 39.08964 22.85104 DYNA EXTERN> -162.11723 -1175.17802 0.00000 -152.83898 0.00000 DYNA PRESS> 0.00000 -364.71232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80997 240.45471 -1238.26468 291.22097 DYNA PROP> 21.11646 -997.56917 247.24554 0.24080 547.06848 DYNA INTERN> 72.03584 117.89302 0.00000 39.08964 22.85104 DYNA EXTERN> -162.11723 -1175.17802 0.00000 -152.83898 0.00000 DYNA PRESS> 0.00000 -364.71232 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 -997.07698 243.18577 -1240.26275 294.52863 DYNA PROP> 21.89206 -995.14930 250.30444 1.92768 45.57737 DYNA INTERN> 85.84339 95.12314 0.00000 41.44817 37.51402 DYNA EXTERN> -173.85129 -1175.47142 0.00000 -150.86874 0.00000 DYNA PRESS> 0.00000 -30.38492 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 -997.82994 250.36264 -1248.19257 303.22072 DYNA PROP> 20.30844 -995.03229 256.68275 2.79765 37.15046 DYNA INTERN> 80.67711 109.17464 0.00000 44.88714 30.16555 DYNA EXTERN> -168.39316 -1197.60869 0.00000 -147.09517 0.00000 DYNA PRESS> 0.00000 -24.76697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82994 250.36264 -1248.19257 303.22072 DYNA PROP> 20.30844 -996.15555 256.68275 1.67439 37.15046 DYNA INTERN> 80.67711 109.17464 0.00000 44.88714 30.16555 DYNA EXTERN> -168.39316 -1197.60869 0.00000 -147.09517 0.00000 DYNA PRESS> 0.00000 -24.76697 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 -997.17445 255.44047 -1252.61492 309.37062 DYNA PROP> 21.32547 -995.00354 262.39840 2.17091 112.78258 DYNA INTERN> 75.58943 114.79703 0.00000 41.89165 37.47782 DYNA EXTERN> -185.86022 -1191.96924 0.00000 -144.54140 0.00000 DYNA PRESS> 0.00000 -75.18839 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 -997.34240 239.93672 -1237.27912 290.59362 DYNA PROP> 21.04970 -994.94313 246.78570 2.39927 139.17122 DYNA INTERN> 82.01632 120.17198 0.00000 32.43831 43.37105 DYNA EXTERN> -177.44361 -1191.93173 0.00000 -145.90144 0.00000 DYNA PRESS> 0.00000 -92.78081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.34240 239.93672 -1237.27912 290.59362 DYNA PROP> 21.04970 -995.86791 246.78570 1.47450 139.17122 DYNA INTERN> 82.01632 120.17198 0.00000 32.43831 43.37105 DYNA EXTERN> -177.44361 -1191.93173 0.00000 -145.90144 0.00000 DYNA PRESS> 0.00000 -92.78081 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 -997.29618 257.25645 -1254.55263 311.57000 DYNA PROP> 20.95730 -995.03266 264.05750 2.26352 274.95723 DYNA INTERN> 74.76974 106.43398 0.00000 33.53747 34.36578 DYNA EXTERN> -171.25008 -1184.87705 0.00000 -147.53247 0.00000 DYNA PRESS> 0.00000 -183.30482 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 -997.05589 245.30765 -1242.36354 297.09850 DYNA PROP> 21.40479 -994.83275 252.31683 2.22314 -28.07122 DYNA INTERN> 84.16235 111.22364 0.00000 45.85746 30.51289 DYNA EXTERN> -174.11603 -1193.87442 0.00000 -146.12943 0.00000 DYNA PRESS> 0.00000 18.71415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869800 1739.60000 -997.05589 245.30765 -1242.36354 297.09850 DYNA PROP> 21.40479 -993.80537 252.31683 3.25052 -28.07122 DYNA INTERN> 84.16235 111.22364 0.00000 45.85746 30.51289 DYNA EXTERN> -174.11603 -1193.87442 0.00000 -146.12943 0.00000 DYNA PRESS> 0.00000 18.71415 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 -997.36557 259.46740 -1256.83297 314.24774 DYNA PROP> 21.72737 -995.04031 266.35504 2.32526 -12.30142 DYNA INTERN> 75.28606 108.81496 0.00000 37.04048 38.71183 DYNA EXTERN> -176.32175 -1190.69602 0.00000 -149.66854 0.00000 DYNA PRESS> 0.00000 8.20095 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 -997.73000 248.43533 -1246.16533 300.88651 DYNA PROP> 20.78155 -995.06465 255.03196 2.66535 648.55288 DYNA INTERN> 83.27647 93.67497 0.00000 37.24691 35.24961 DYNA EXTERN> -177.93963 -1163.14949 0.00000 -154.52417 0.00000 DYNA PRESS> 0.00000 -432.36859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.34632 245.71864 -1243.06496 297.59626 AVER PROP> 21.06784 -995.05017 252.60344 2.29615 261.84220 AVER INTERN> 78.62469 112.15306 0.00000 39.17198 36.41669 AVER EXTERN> -173.25325 -1187.53344 0.00000 -148.64469 0.00000 AVER PRESS> 0.00000 -174.56147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1740.00000 0.38928 9.27038 9.49871 11.22760 FLUC PROP> 0.63203 0.10566 9.03696 0.41083 252.75200 FLUC INTERN> 5.85893 7.44848 0.00000 5.31767 4.37586 FLUC EXTERN> 6.16038 7.27036 0.00000 2.93030 0.00000 FLUC PRESS> 0.00000 168.50133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02097443E-04 2.02097443E-04 E AT STEP 0 : -995.15132 -995.15132 CORR. COEFFICIENT : 0.55216404 0.55216404 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.73000 248.43533 -1246.16533 300.88651 DYNA PROP> 20.78155 -994.31996 255.03196 3.41004 648.55288 DYNA INTERN> 83.27647 93.67497 0.00000 37.24691 35.24961 DYNA EXTERN> -177.93963 -1163.14949 0.00000 -154.52417 0.00000 DYNA PRESS> 0.00000 -432.36859 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 -997.25134 235.20119 -1232.45254 284.85830 DYNA PROP> 21.55885 -995.06886 242.42660 2.18248 153.74450 DYNA INTERN> 78.12374 120.04227 0.00000 36.66977 33.34699 DYNA EXTERN> -176.11841 -1172.14924 0.00000 -152.36766 0.00000 DYNA PRESS> 0.00000 -102.49633 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 -996.76519 244.03723 -1240.80242 295.55985 DYNA PROP> 21.99700 -995.02526 251.53124 1.73993 57.88977 DYNA INTERN> 77.17700 109.46959 0.00000 36.40209 38.57682 DYNA EXTERN> -177.60020 -1174.58417 0.00000 -150.24353 0.00000 DYNA PRESS> 0.00000 -38.59318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.76519 244.03723 -1240.80242 295.55985 DYNA PROP> 21.99700 -994.13448 251.53124 2.63071 57.88977 DYNA INTERN> 77.17700 109.46959 0.00000 36.40209 38.57682 DYNA EXTERN> -177.60020 -1174.58417 0.00000 -150.24353 0.00000 DYNA PRESS> 0.00000 -38.59318 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 -997.30940 263.47847 -1260.78788 319.10566 DYNA PROP> 21.29365 -994.91982 270.50514 2.38958 185.14184 DYNA INTERN> 71.12023 109.17900 0.00000 36.76921 38.62480 DYNA EXTERN> -175.70300 -1192.36678 0.00000 -148.41134 0.00000 DYNA PRESS> 0.00000 -123.42789 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 -997.08843 250.82763 -1247.91606 303.78389 DYNA PROP> 21.35288 -994.92466 258.07788 2.16378 231.44912 DYNA INTERN> 78.75737 106.16689 0.00000 39.81752 34.92298 DYNA EXTERN> -177.68210 -1181.91796 0.00000 -147.98076 0.00000 DYNA PRESS> 0.00000 -154.29941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08843 250.82763 -1247.91606 303.78389 DYNA PROP> 21.35288 -995.82002 258.07788 1.26841 231.44912 DYNA INTERN> 78.75737 106.16689 0.00000 39.81752 34.92298 DYNA EXTERN> -177.68210 -1181.91796 0.00000 -147.98076 0.00000 DYNA PRESS> 0.00000 -154.29941 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 -997.66391 252.63901 -1250.30292 305.97770 DYNA PROP> 20.32050 -994.68352 259.25067 2.98039 420.11623 DYNA INTERN> 71.64414 114.66255 0.00000 42.27133 36.84181 DYNA EXTERN> -181.52066 -1189.18752 0.00000 -145.01456 0.00000 DYNA PRESS> 0.00000 -280.07749 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 -996.88507 245.78022 -1242.66530 297.67084 DYNA PROP> 21.71563 -994.81517 253.17909 2.06990 349.87448 DYNA INTERN> 83.34519 112.80416 0.00000 39.27719 36.96931 DYNA EXTERN> -184.08659 -1183.81171 0.00000 -147.16284 0.00000 DYNA PRESS> 0.00000 -233.24965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.88507 245.78022 -1242.66530 297.67084 DYNA PROP> 21.71563 -997.20751 253.17909 -0.32243 349.87448 DYNA INTERN> 83.34519 112.80416 0.00000 39.27719 36.96931 DYNA EXTERN> -184.08659 -1183.81171 0.00000 -147.16284 0.00000 DYNA PRESS> 0.00000 -233.24965 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 -996.97755 232.21871 -1229.19626 281.24614 DYNA PROP> 21.82308 -994.85769 239.62670 2.11986 3.01115 DYNA INTERN> 84.85722 125.34220 0.00000 37.58077 36.16839 DYNA EXTERN> -164.89993 -1203.28212 0.00000 -144.96278 0.00000 DYNA PRESS> 0.00000 -2.00744 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 -997.12405 253.71463 -1250.83868 307.28041 DYNA PROP> 21.20362 -994.78836 260.76259 2.33568 65.86640 DYNA INTERN> 76.65460 122.72844 0.00000 33.97041 37.65950 DYNA EXTERN> -183.64492 -1192.27340 0.00000 -145.93331 0.00000 DYNA PRESS> 0.00000 -43.91093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.12405 253.71463 -1250.83868 307.28041 DYNA PROP> 21.20362 -992.57522 260.76259 4.54883 65.86640 DYNA INTERN> 76.65460 122.72844 0.00000 33.97041 37.65950 DYNA EXTERN> -183.64492 -1192.27340 0.00000 -145.93331 0.00000 DYNA PRESS> 0.00000 -43.91093 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 -997.66073 258.66528 -1256.32601 313.27626 DYNA PROP> 21.30653 -994.97647 265.73094 2.68426 592.23807 DYNA INTERN> 86.12162 118.24907 0.00000 36.35954 33.66450 DYNA EXTERN> -181.44629 -1199.44200 0.00000 -149.83244 0.00000 DYNA PRESS> 0.00000 -394.82538 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 -997.24846 233.06084 -1230.30930 282.26607 DYNA PROP> 22.08113 -995.01640 240.50060 2.23206 273.06260 DYNA INTERN> 88.73559 107.30299 0.00000 41.62577 44.13124 DYNA EXTERN> -172.82851 -1187.06512 0.00000 -152.21126 0.00000 DYNA PRESS> 0.00000 -182.04174 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 1742.00000 -997.26570 245.52442 -1242.79012 297.36103 AVER PROP> 21.33545 -994.89737 252.63274 2.36833 241.84683 AVER INTERN> 80.83148 113.15211 0.00000 38.06778 36.61334 AVER EXTERN> -177.42131 -1185.54494 0.00000 -148.48858 0.00000 AVER PRESS> 0.00000 -161.23122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1742.00000 0.36562 8.47647 8.70686 10.26607 FLUC PROP> 0.61283 0.12377 8.26103 0.38129 254.56386 FLUC INTERN> 6.27173 7.60060 0.00000 4.24913 4.14958 FLUC EXTERN> 7.19724 7.38056 0.00000 2.74788 0.00000 FLUC PRESS> 0.00000 169.70924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48310180E-04 1.48310180E-04 E AT STEP 0 : -994.97160 -994.97160 CORR. COEFFICIENT : 0.34590562 0.34590562 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24846 233.06084 -1230.30930 282.26607 DYNA PROP> 22.08113 -995.55497 240.50060 1.69349 273.06260 DYNA INTERN> 88.73559 107.30299 0.00000 41.62577 44.13124 DYNA EXTERN> -172.82851 -1187.06512 0.00000 -152.21126 0.00000 DYNA PRESS> 0.00000 -182.04174 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 -997.56295 245.65849 -1243.22144 297.52341 DYNA PROP> 21.16974 -994.87627 252.79357 2.68668 -190.16437 DYNA INTERN> 75.79259 114.67107 0.00000 29.53630 39.77478 DYNA EXTERN> -167.09782 -1185.86798 0.00000 -150.03039 0.00000 DYNA PRESS> 0.00000 126.77625 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 -997.42806 248.11703 -1245.54509 300.50101 DYNA PROP> 20.44666 -994.84165 255.03024 2.58641 491.74815 DYNA INTERN> 80.30908 105.81805 0.00000 31.14950 36.16591 DYNA EXTERN> -167.69397 -1183.77348 0.00000 -147.52019 0.00000 DYNA PRESS> 0.00000 -327.83210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.42806 248.11703 -1245.54509 300.50101 DYNA PROP> 20.44666 -994.18147 255.03024 3.24659 491.74815 DYNA INTERN> 80.30908 105.81805 0.00000 31.14950 36.16591 DYNA EXTERN> -167.69397 -1183.77348 0.00000 -147.52019 0.00000 DYNA PRESS> 0.00000 -327.83210 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 -997.35647 237.82645 -1235.18292 288.03781 DYNA PROP> 21.22847 -994.91951 245.14714 2.43696 208.44870 DYNA INTERN> 76.96036 120.07891 0.00000 37.62553 42.76299 DYNA EXTERN> -176.51912 -1185.79943 0.00000 -150.29216 0.00000 DYNA PRESS> 0.00000 -138.96580 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 -997.37849 246.98895 -1244.36744 299.13476 DYNA PROP> 20.91673 -994.86363 254.25313 2.51486 497.83148 DYNA INTERN> 79.66017 102.16608 0.00000 42.77116 38.65883 DYNA EXTERN> -171.88677 -1186.18578 0.00000 -149.55113 0.00000 DYNA PRESS> 0.00000 -331.88765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.37849 246.98895 -1244.36744 299.13476 DYNA PROP> 20.91673 -995.35333 254.25313 2.02516 497.83148 DYNA INTERN> 79.66017 102.16608 0.00000 42.77116 38.65883 DYNA EXTERN> -171.88677 -1186.18578 0.00000 -149.55113 0.00000 DYNA PRESS> 0.00000 -331.88765 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 -997.92562 243.42131 -1241.34693 294.81389 DYNA PROP> 20.88336 -994.98622 250.28083 2.93940 449.24534 DYNA INTERN> 75.97584 106.85654 0.00000 33.33663 36.36113 DYNA EXTERN> -169.01587 -1173.85354 0.00000 -151.00764 0.00000 DYNA PRESS> 0.00000 -299.49689 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 -996.83444 227.05578 -1223.89022 274.99318 DYNA PROP> 22.72352 -995.10025 234.96086 1.73419 337.05200 DYNA INTERN> 93.96551 101.71093 0.00000 44.37638 39.00599 DYNA EXTERN> -168.66209 -1186.91653 0.00000 -147.37041 0.00000 DYNA PRESS> 0.00000 -224.70133 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> 871600 1743.20000 -996.83444 227.05578 -1223.89022 274.99318 DYNA PROP> 22.72352 -993.92300 234.96086 2.91144 337.05200 DYNA INTERN> 93.96551 101.71093 0.00000 44.37638 39.00599 DYNA EXTERN> -168.66209 -1186.91653 0.00000 -147.37041 0.00000 DYNA PRESS> 0.00000 -224.70133 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 -997.91481 256.72217 -1254.63698 310.92292 DYNA PROP> 21.12258 -994.92416 263.56133 2.99065 174.42231 DYNA INTERN> 91.10615 104.95006 0.00000 34.27539 28.78536 DYNA EXTERN> -173.66544 -1195.39332 0.00000 -144.69519 0.00000 DYNA PRESS> 0.00000 -116.28154 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 -997.38550 249.55420 -1246.93970 302.24160 DYNA PROP> 21.79466 -994.87598 256.94412 2.50952 98.26744 DYNA INTERN> 89.40376 94.51105 0.00000 44.31656 36.44029 DYNA EXTERN> -175.96908 -1195.01589 0.00000 -140.62639 0.00000 DYNA PRESS> 0.00000 -65.51163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38550 249.55420 -1246.93970 302.24160 DYNA PROP> 21.79466 -994.36657 256.94412 3.01893 98.26744 DYNA INTERN> 89.40376 94.51105 0.00000 44.31656 36.44029 DYNA EXTERN> -175.96908 -1195.01589 0.00000 -140.62639 0.00000 DYNA PRESS> 0.00000 -65.51163 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 -996.79035 239.15533 -1235.94568 289.64726 DYNA PROP> 22.51903 -994.85338 246.96656 1.93697 -51.87918 DYNA INTERN> 86.87364 105.50669 0.00000 48.11716 31.82685 DYNA EXTERN> -178.96579 -1191.42736 0.00000 -137.87688 0.00000 DYNA PRESS> 0.00000 34.58612 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 -997.27376 250.40617 -1247.67993 303.27345 DYNA PROP> 21.55712 -994.77518 257.81863 2.49858 398.46437 DYNA INTERN> 80.64755 109.73588 0.00000 40.85102 31.73313 DYNA EXTERN> -175.64791 -1196.95562 0.00000 -138.04398 0.00000 DYNA PRESS> 0.00000 -265.64291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.34673 245.67972 -1243.02645 297.54912 AVER PROP> 21.49019 -994.90659 252.99935 2.44014 256.87939 AVER INTERN> 83.15045 110.68893 0.00000 37.26398 35.74742 AVER EXTERN> -174.66240 -1188.71687 0.00000 -146.49797 0.00000 AVER PRESS> 0.00000 -171.25293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1744.00000 0.40504 8.28601 8.55929 10.03540 FLUC PROP> 0.67915 0.09680 8.03034 0.43165 234.66010 FLUC INTERN> 6.38594 7.35435 0.00000 4.80683 4.12887 FLUC EXTERN> 5.95546 6.13663 0.00000 4.69461 0.00000 FLUC PRESS> 0.00000 156.44007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.53038792E-05 8.53038792E-05 E AT STEP 0 : -994.94929 -994.94929 CORR. COEFFICIENT : 0.25437892 0.25437892 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.27376 250.40617 -1247.67993 303.27345 DYNA PROP> 21.55712 -994.85491 257.81863 2.41885 398.46437 DYNA INTERN> 80.64755 109.73588 0.00000 40.85102 31.73313 DYNA EXTERN> -175.64791 -1196.95562 0.00000 -138.04398 0.00000 DYNA PRESS> 0.00000 -265.64291 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 -997.42535 254.14511 -1251.57046 307.80178 DYNA PROP> 21.21475 -994.82254 261.38298 2.60281 448.05453 DYNA INTERN> 70.81746 113.25469 0.00000 40.82729 32.02981 DYNA EXTERN> -178.34488 -1188.49765 0.00000 -141.65718 0.00000 DYNA PRESS> 0.00000 -298.70302 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 -996.68743 234.58537 -1231.27280 284.11247 DYNA PROP> 22.37830 -994.79312 242.41956 1.89431 272.79099 DYNA INTERN> 87.87693 113.40362 0.00000 38.73673 35.56828 DYNA EXTERN> -178.94385 -1181.86376 0.00000 -146.05075 0.00000 DYNA PRESS> 0.00000 -181.86066 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> 872200 1744.40000 -996.68743 234.58537 -1231.27280 284.11247 DYNA PROP> 22.37830 -993.94170 242.41956 2.74573 272.79099 DYNA INTERN> 87.87693 113.40362 0.00000 38.73673 35.56828 DYNA EXTERN> -178.94385 -1181.86376 0.00000 -146.05075 0.00000 DYNA PRESS> 0.00000 -181.86066 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 -997.67764 250.48835 -1248.16599 303.37297 DYNA PROP> 20.87703 -994.91116 257.39438 2.76648 552.25210 DYNA INTERN> 80.97453 106.06487 0.00000 37.50966 37.50360 DYNA EXTERN> -178.77832 -1178.93079 0.00000 -152.50953 0.00000 DYNA PRESS> 0.00000 -368.16807 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 -997.69170 262.28765 -1259.97935 317.66342 DYNA PROP> 20.68821 -994.84432 269.07201 2.84738 -171.15763 DYNA INTERN> 69.79653 110.81687 0.00000 34.07371 35.10313 DYNA EXTERN> -162.45491 -1196.04172 0.00000 -151.27295 0.00000 DYNA PRESS> 0.00000 114.10508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69170 262.28765 -1259.97935 317.66342 DYNA PROP> 20.68821 -995.44104 269.07201 2.25066 -171.15763 DYNA INTERN> 69.79653 110.81687 0.00000 34.07371 35.10313 DYNA EXTERN> -162.45491 -1196.04172 0.00000 -151.27295 0.00000 DYNA PRESS> 0.00000 114.10508 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 -997.40988 244.80766 -1242.21755 296.49295 DYNA PROP> 21.78290 -994.85878 252.09814 2.55110 428.82334 DYNA INTERN> 78.38721 118.24909 0.00000 38.54555 30.32211 DYNA EXTERN> -184.28978 -1172.57463 0.00000 -150.85710 0.00000 DYNA PRESS> 0.00000 -285.88223 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 -997.61274 254.92515 -1252.53789 308.74650 DYNA PROP> 21.68267 -994.76425 262.08538 2.84850 532.65466 DYNA INTERN> 74.76953 117.85749 0.00000 37.99391 30.80848 DYNA EXTERN> -172.37589 -1197.71519 0.00000 -143.87621 0.00000 DYNA PRESS> 0.00000 -355.10311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61274 254.92515 -1252.53789 308.74650 DYNA PROP> 21.68267 -995.09992 262.08538 2.51283 532.65466 DYNA INTERN> 74.76953 117.85749 0.00000 37.99391 30.80848 DYNA EXTERN> -172.37589 -1197.71519 0.00000 -143.87621 0.00000 DYNA PRESS> 0.00000 -355.10311 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 -997.69079 261.21655 -1258.90734 316.36618 DYNA PROP> 21.48177 -994.88286 268.60499 2.80793 767.29093 DYNA INTERN> 83.25441 102.77280 0.00000 40.15785 27.82612 DYNA EXTERN> -186.58866 -1181.78218 0.00000 -144.54768 0.00000 DYNA PRESS> 0.00000 -511.52728 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 -997.83822 245.20876 -1243.04698 296.97873 DYNA PROP> 21.52748 -994.85801 252.48993 2.98021 211.41779 DYNA INTERN> 81.18504 108.95391 0.00000 48.70603 30.61294 DYNA EXTERN> -174.42437 -1191.73999 0.00000 -146.34054 0.00000 DYNA PRESS> 0.00000 -140.94519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83822 245.20876 -1243.04698 296.97873 DYNA PROP> 21.52748 -992.96481 252.48993 4.87341 211.41779 DYNA INTERN> 81.18504 108.95391 0.00000 48.70603 30.61294 DYNA EXTERN> -174.42437 -1191.73999 0.00000 -146.34054 0.00000 DYNA PRESS> 0.00000 -140.94519 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 -997.83800 248.60754 -1246.44554 301.09508 DYNA PROP> 21.28874 -994.90414 255.86795 2.93387 445.79248 DYNA INTERN> 76.68354 111.67258 0.00000 41.27449 33.39879 DYNA EXTERN> -181.43228 -1182.59410 0.00000 -145.44857 0.00000 DYNA PRESS> 0.00000 -297.19499 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 -997.50282 244.05134 -1241.55416 295.57695 DYNA PROP> 22.28743 -994.81019 251.95651 2.69262 -128.01482 DYNA INTERN> 80.31591 114.56682 0.00000 30.24127 35.15636 DYNA EXTERN> -177.50514 -1177.57246 0.00000 -146.75693 0.00000 DYNA PRESS> 0.00000 85.34321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.33791 244.45999 -1241.79790 296.07188 AVER PROP> 21.71835 -994.85188 251.91754 2.48603 259.56664 AVER INTERN> 80.98763 112.35120 0.00000 39.84597 33.46270 AVER EXTERN> -176.83272 -1185.13432 0.00000 -146.47836 0.00000 AVER PRESS> 0.00000 -173.04442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1746.00000 0.46570 8.63980 8.94742 10.46389 FLUC PROP> 0.76990 0.08361 8.36260 0.50328 245.61761 FLUC INTERN> 6.47314 7.42826 0.00000 4.63247 3.82602 FLUC EXTERN> 6.36498 7.08582 0.00000 3.80489 0.00000 FLUC PRESS> 0.00000 163.74507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07655093E-04 -1.07655093E-04 E AT STEP 0 : -994.79800 -994.79800 CORR. COEFFICIENT : -0.37170526 -0.37170526 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50282 244.05134 -1241.55416 295.57695 DYNA PROP> 22.28743 -994.10268 251.95651 3.40013 -128.01482 DYNA INTERN> 80.31591 114.56682 0.00000 30.24127 35.15636 DYNA EXTERN> -177.50514 -1177.57246 0.00000 -146.75693 0.00000 DYNA PRESS> 0.00000 85.34321 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 -997.40502 251.45393 -1248.85895 304.54241 DYNA PROP> 22.82920 -994.80197 259.40322 2.60306 -20.09051 DYNA INTERN> 84.02316 114.57889 0.00000 33.43382 33.82734 DYNA EXTERN> -182.53763 -1188.41877 0.00000 -143.76576 0.00000 DYNA PRESS> 0.00000 13.39367 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 -997.54802 259.97204 -1257.52007 314.85892 DYNA PROP> 21.81269 -994.87203 267.63788 2.67599 555.04003 DYNA INTERN> 84.23165 106.31475 0.00000 36.55885 29.32502 DYNA EXTERN> -172.58586 -1193.83180 0.00000 -147.53268 0.00000 DYNA PRESS> 0.00000 -370.02669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54802 259.97204 -1257.52007 314.85892 DYNA PROP> 21.81269 -995.46301 267.63788 2.08502 555.04003 DYNA INTERN> 84.23165 106.31475 0.00000 36.55885 29.32502 DYNA EXTERN> -172.58586 -1193.83180 0.00000 -147.53268 0.00000 DYNA PRESS> 0.00000 -370.02669 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 -997.23033 253.05234 -1250.28267 306.47829 DYNA PROP> 21.51617 -994.99362 260.91711 2.23671 -132.73134 DYNA INTERN> 73.09592 108.10174 0.00000 36.44115 31.50273 DYNA EXTERN> -163.30058 -1183.86092 0.00000 -152.26270 0.00000 DYNA PRESS> 0.00000 88.48756 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 -997.06969 227.54197 -1224.61166 275.58201 DYNA PROP> 21.97829 -995.04433 235.55188 2.02536 9.74194 DYNA INTERN> 87.87217 102.70196 0.00000 45.57380 36.30124 DYNA EXTERN> -163.15032 -1178.83723 0.00000 -155.07329 0.00000 DYNA PRESS> 0.00000 -6.49463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.06969 227.54197 -1224.61166 275.58201 DYNA PROP> 21.97829 -992.54139 235.55188 4.52830 9.74194 DYNA INTERN> 87.87217 102.70196 0.00000 45.57380 36.30124 DYNA EXTERN> -163.15032 -1178.83723 0.00000 -155.07329 0.00000 DYNA PRESS> 0.00000 -6.49463 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 -997.89149 246.33734 -1244.22883 298.34558 DYNA PROP> 21.04975 -994.89455 253.55442 2.99694 503.39051 DYNA INTERN> 84.29189 107.28145 0.00000 34.82166 34.47078 DYNA EXTERN> -162.98308 -1191.69493 0.00000 -150.41661 0.00000 DYNA PRESS> 0.00000 -335.59367 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 -997.35248 256.46558 -1253.81806 310.61216 DYNA PROP> 21.79672 -994.99025 264.17269 2.36223 611.87347 DYNA INTERN> 78.34021 107.04411 0.00000 34.25385 39.09158 DYNA EXTERN> -185.12630 -1176.26127 0.00000 -151.16022 0.00000 DYNA PRESS> 0.00000 -407.91565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.35248 256.46558 -1253.81806 310.61216 DYNA PROP> 21.79672 -997.63306 264.17269 -0.28058 611.87347 DYNA INTERN> 78.34021 107.04411 0.00000 34.25385 39.09158 DYNA EXTERN> -185.12630 -1176.26127 0.00000 -151.16022 0.00000 DYNA PRESS> 0.00000 -407.91565 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 -997.78775 250.30023 -1248.08798 303.14514 DYNA PROP> 21.53693 -994.92185 257.50944 2.86590 396.82878 DYNA INTERN> 82.13185 111.60717 0.00000 41.35468 34.77705 DYNA EXTERN> -177.86826 -1188.26699 0.00000 -151.82348 0.00000 DYNA PRESS> 0.00000 -264.55252 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 -996.73912 239.70120 -1236.44032 290.30838 DYNA PROP> 22.74402 -994.91911 247.97724 1.82000 493.58681 DYNA INTERN> 91.62767 118.40774 0.00000 35.47368 34.07005 DYNA EXTERN> -179.70680 -1186.24632 0.00000 -150.06636 0.00000 DYNA PRESS> 0.00000 -329.05788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.73912 239.70120 -1236.44032 290.30838 DYNA PROP> 22.74402 -993.18465 247.97724 3.55446 493.58681 DYNA INTERN> 91.62767 118.40774 0.00000 35.47368 34.07005 DYNA EXTERN> -179.70680 -1186.24632 0.00000 -150.06636 0.00000 DYNA PRESS> 0.00000 -329.05788 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 -996.80060 237.23979 -1234.04039 287.32730 DYNA PROP> 22.56942 -994.82862 245.50860 1.97198 -150.77629 DYNA INTERN> 87.60157 109.15477 0.00000 47.40397 33.95914 DYNA EXTERN> -168.83406 -1195.46202 0.00000 -147.86376 0.00000 DYNA PRESS> 0.00000 100.51753 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 -997.83051 257.52390 -1255.35441 311.89392 DYNA PROP> 20.62728 -994.82377 264.48875 3.00674 13.82550 DYNA INTERN> 74.78476 95.46558 0.00000 46.39928 44.83059 DYNA EXTERN> -175.67392 -1193.85569 0.00000 -147.30500 0.00000 DYNA PRESS> 0.00000 -9.21700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.44151 245.97556 -1243.41707 297.90742 AVER PROP> 21.82334 -994.89408 253.61614 2.54743 248.01850 AVER INTERN> 82.22267 111.07135 0.00000 37.87297 35.01195 AVER EXTERN> -174.40407 -1185.46867 0.00000 -149.72328 0.00000 AVER PRESS> 0.00000 -165.34566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1748.00000 0.40020 7.88949 8.17255 9.55516 FLUC PROP> 0.65231 0.08396 7.63560 0.43297 273.13596 FLUC INTERN> 6.08210 7.16910 0.00000 4.85664 4.64225 FLUC EXTERN> 6.67648 6.51640 0.00000 3.15266 0.00000 FLUC PRESS> 0.00000 182.09064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.92398441E-05 -2.92398441E-05 E AT STEP 0 : -994.87945 -994.87945 CORR. COEFFICIENT : -0.10053015 -0.10053015 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83051 257.52390 -1255.35441 311.89392 DYNA PROP> 20.62728 -994.30280 264.48875 3.52771 13.82550 DYNA INTERN> 74.78476 95.46558 0.00000 46.39928 44.83059 DYNA EXTERN> -175.67392 -1193.85569 0.00000 -147.30500 0.00000 DYNA PRESS> 0.00000 -9.21700 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 -997.29870 243.81216 -1241.11086 295.28726 DYNA PROP> 22.31053 -995.00326 251.36958 2.29544 631.96026 DYNA INTERN> 92.80876 103.68415 0.00000 34.77064 35.98439 DYNA EXTERN> -179.98024 -1178.83684 0.00000 -149.54172 0.00000 DYNA PRESS> 0.00000 -421.30684 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 -996.97795 234.17897 -1231.15692 283.62026 DYNA PROP> 21.51786 -995.04467 241.80551 1.93328 0.09754 DYNA INTERN> 84.82297 112.38008 0.00000 37.90667 33.36788 DYNA EXTERN> -163.30313 -1183.92191 0.00000 -152.40948 0.00000 DYNA PRESS> 0.00000 -0.06503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97795 234.17897 -1231.15692 283.62026 DYNA PROP> 21.51786 -994.47943 241.80551 2.49852 0.09754 DYNA INTERN> 84.82297 112.38008 0.00000 37.90667 33.36788 DYNA EXTERN> -163.30313 -1183.92191 0.00000 -152.40948 0.00000 DYNA PRESS> 0.00000 -0.06503 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 -998.05450 263.81626 -1261.87076 319.51476 DYNA PROP> 20.52156 -994.87442 270.26743 3.18008 -145.26834 DYNA INTERN> 68.06579 101.06703 0.00000 44.35593 33.44219 DYNA EXTERN> -173.11635 -1183.50393 0.00000 -152.18142 0.00000 DYNA PRESS> 0.00000 96.84556 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 -997.17753 251.66160 -1248.83913 304.79393 DYNA PROP> 21.64399 -994.89808 259.00796 2.27944 226.93253 DYNA INTERN> 83.53985 113.00479 0.00000 35.34349 39.97163 DYNA EXTERN> -168.54102 -1202.28144 0.00000 -149.87642 0.00000 DYNA PRESS> 0.00000 -151.28835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.17753 251.66160 -1248.83913 304.79393 DYNA PROP> 21.64399 -995.94382 259.00796 1.23370 226.93253 DYNA INTERN> 83.53985 113.00479 0.00000 35.34349 39.97163 DYNA EXTERN> -168.54102 -1202.28144 0.00000 -149.87642 0.00000 DYNA PRESS> 0.00000 -151.28835 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 -996.90720 239.77984 -1236.68704 290.40362 DYNA PROP> 21.59895 -994.74702 247.18166 2.16018 269.21596 DYNA INTERN> 83.95992 115.22394 0.00000 38.09423 42.44882 DYNA EXTERN> -176.04276 -1191.48777 0.00000 -148.88342 0.00000 DYNA PRESS> 0.00000 -179.47731 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 -997.31929 251.69529 -1249.01458 304.83473 DYNA PROP> 20.68749 -994.75694 258.73082 2.56236 150.61874 DYNA INTERN> 80.58967 109.74849 0.00000 39.33754 28.82549 DYNA EXTERN> -178.57182 -1179.34355 0.00000 -149.60039 0.00000 DYNA PRESS> 0.00000 -100.41249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99030 OLD TEMPERATURE - 304.8347 NEW TEMPERATURE - 298.9526 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.5762662 VELOCITY : 7.29463013E-14 5.37376952E-16 2.02381983E-02 ANGULAR MOMENTUM : 95.242960 -63.929889 2.25870637E-10 KINETIC ENERGY : 0.72028854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.94468 246.06990 -1249.01458 298.02168 DYNA PROP> 20.68749 -1000.59778 253.10387 2.34690 149.92720 DYNA INTERN> 80.58967 109.74849 0.00000 39.33754 28.82549 DYNA EXTERN> -178.57182 -1179.34355 0.00000 -149.60039 0.00000 DYNA PRESS> 0.00000 -99.95147 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 -1003.15085 259.00996 -1262.16081 313.69371 DYNA PROP> 20.95562 -1000.50824 265.84624 2.64261 250.95193 DYNA INTERN> 71.99404 116.74819 0.00000 31.54989 38.55996 DYNA EXTERN> -184.01041 -1188.08849 0.00000 -148.91398 0.00000 DYNA PRESS> 0.00000 -167.30129 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 -1002.16137 232.41863 -1234.58000 281.48827 DYNA PROP> 21.85711 -1000.56289 240.02821 1.59847 76.95046 DYNA INTERN> 78.56805 117.98436 0.00000 32.66968 41.15972 DYNA EXTERN> -166.48582 -1190.98299 0.00000 -147.49297 0.00000 DYNA PRESS> 0.00000 -51.30031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.16137 232.41863 -1234.58000 281.48827 DYNA PROP> 21.85711 -998.51599 240.02821 3.64538 76.95046 DYNA INTERN> 78.56805 117.98436 0.00000 32.66968 41.15972 DYNA EXTERN> -166.48582 -1190.98299 0.00000 -147.49297 0.00000 DYNA PRESS> 0.00000 -51.30031 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 -1002.89213 245.54104 -1248.43318 297.38117 DYNA PROP> 20.52291 -1000.57134 252.34617 2.32080 616.08747 DYNA INTERN> 85.14575 95.83291 0.00000 44.67066 35.76476 DYNA EXTERN> -180.83585 -1179.13322 0.00000 -149.87818 0.00000 DYNA PRESS> 0.00000 -410.72498 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 -1003.14270 245.03372 -1248.17642 296.76674 DYNA PROP> 20.28087 -1000.45842 251.37154 2.68428 -25.68787 DYNA INTERN> 75.57837 92.66171 0.00000 41.20903 41.98745 DYNA EXTERN> -177.52435 -1175.21778 0.00000 -146.87085 0.00000 DYNA PRESS> 0.00000 17.12525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.52300 246.31758 -1245.84058 298.32165 AVER PROP> 21.06688 -997.15988 253.40767 2.36311 255.03019 AVER INTERN> 78.82594 111.41287 0.00000 39.06307 37.07477 AVER EXTERN> -175.42223 -1186.68210 0.00000 -150.11291 0.00000 AVER PRESS> 0.00000 -170.02013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1750.00000 2.73623 8.56302 8.62620 10.37090 FLUC PROP> 0.64175 2.76781 8.36664 0.41543 261.09006 FLUC INTERN> 6.01887 7.15440 0.00000 4.93277 4.51050 FLUC EXTERN> 6.31750 6.80647 0.00000 1.89877 0.00000 FLUC PRESS> 0.00000 174.06004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.05814107E-03 -8.05814107E-03 E AT STEP 0 : -993.12679 -993.12679 CORR. COEFFICIENT : -0.84044055 -0.84044055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.14270 245.03372 -1248.17642 296.76674 DYNA PROP> 20.28087 -1000.87424 251.37154 2.26846 -25.68787 DYNA INTERN> 75.57837 92.66171 0.00000 41.20903 41.98745 DYNA EXTERN> -177.52435 -1175.21778 0.00000 -146.87085 0.00000 DYNA PRESS> 0.00000 17.12525 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 -1003.08076 249.79207 -1252.87283 302.52969 DYNA PROP> 20.20806 -1000.49726 256.34972 2.58350 937.27254 DYNA INTERN> 78.95649 107.03769 0.00000 42.48716 31.77347 DYNA EXTERN> -179.98187 -1183.14529 0.00000 -150.00048 0.00000 DYNA PRESS> 0.00000 -624.84836 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 -1002.61838 223.62928 -1226.24766 270.84326 DYNA PROP> 20.68036 -1000.38920 230.40971 2.22917 -627.18007 DYNA INTERN> 82.60330 118.67932 0.00000 39.45121 35.92660 DYNA EXTERN> -182.29784 -1175.73326 0.00000 -144.87699 0.00000 DYNA PRESS> 0.00000 418.12004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03421 OLD TEMPERATURE - 270.8433 NEW TEMPERATURE - 289.6918 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.7407697 VELOCITY : 9.94343070E-15 4.63585475E-15 -1.16497186E-02 ANGULAR MOMENTUM : -82.667404 229.09323 3.61331759E-10 KINETIC ENERGY : 0.23866772 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.48615 238.76151 -1226.24766 289.17029 DYNA PROP> 20.68036 -985.22323 245.54654 2.26292 -624.94902 DYNA INTERN> 82.60330 118.67932 0.00000 39.45121 35.92660 DYNA EXTERN> -182.29784 -1175.73326 0.00000 -144.87699 0.00000 DYNA PRESS> 0.00000 416.63268 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 -987.89336 255.29585 -1243.18921 309.19547 DYNA PROP> 20.53475 -984.88866 261.97252 3.00470 88.37134 DYNA INTERN> 75.25628 121.32412 0.00000 45.50586 35.09086 DYNA EXTERN> -186.07201 -1184.81890 0.00000 -149.47543 0.00000 DYNA PRESS> 0.00000 -58.91422 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 -987.30499 254.38801 -1241.69301 308.09596 DYNA PROP> 21.47748 -984.92198 261.65265 2.38302 -438.89482 DYNA INTERN> 88.76092 110.54040 0.00000 38.50336 32.86437 DYNA EXTERN> -172.54412 -1189.99127 0.00000 -149.82667 0.00000 DYNA PRESS> 0.00000 292.59655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99317 OLD TEMPERATURE - 308.0960 NEW TEMPERATURE - 303.9013 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.7501372 VELOCITY : 6.80029321E-15 -7.78050741E-16 -2.98528461E-03 ANGULAR MOMENTUM : -46.134709 -43.741119 6.61337828E-11 KINETIC ENERGY : 1.56723562E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.79186 250.90114 -1241.69301 303.87292 DYNA PROP> 21.47748 -988.36807 258.16495 2.42379 -439.31038 DYNA INTERN> 88.76092 110.54040 0.00000 38.50336 32.86437 DYNA EXTERN> -172.54412 -1189.99127 0.00000 -149.82667 0.00000 DYNA PRESS> 0.00000 292.87359 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 -991.14808 253.80369 -1244.95177 307.38827 DYNA PROP> 20.57213 -988.55086 260.53883 2.59722 39.26645 DYNA INTERN> 81.63228 113.44963 0.00000 45.43760 39.47175 DYNA EXTERN> -183.09255 -1189.42364 0.00000 -152.42684 0.00000 DYNA PRESS> 0.00000 -26.17764 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 -991.14534 254.94726 -1246.09260 308.77328 DYNA PROP> 21.08355 -988.56864 261.80630 2.57670 452.73143 DYNA INTERN> 83.77524 117.30308 0.00000 34.65444 33.05672 DYNA EXTERN> -171.30199 -1191.71880 0.00000 -151.86129 0.00000 DYNA PRESS> 0.00000 -301.82095 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> 875600 1751.20000 -991.14534 254.94726 -1246.09260 308.77328 DYNA PROP> 21.08355 -988.80320 261.80630 2.34214 452.73143 DYNA INTERN> 83.77524 117.30308 0.00000 34.65444 33.05672 DYNA EXTERN> -171.30199 -1191.71880 0.00000 -151.86129 0.00000 DYNA PRESS> 0.00000 -301.82095 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 -992.03663 263.82540 -1255.86203 319.52583 DYNA PROP> 19.22434 -988.61642 269.82085 3.42021 42.25895 DYNA INTERN> 58.90829 112.81437 0.00000 37.28636 39.67685 DYNA EXTERN> -171.46173 -1180.15513 0.00000 -152.93105 0.00000 DYNA PRESS> 0.00000 -28.17263 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 -991.20624 255.12172 -1246.32795 308.98457 DYNA PROP> 20.43582 -988.53153 261.78042 2.67471 -111.12232 DYNA INTERN> 74.13234 106.60327 0.00000 41.32634 41.55111 DYNA EXTERN> -180.09572 -1180.42076 0.00000 -149.42452 0.00000 DYNA PRESS> 0.00000 74.08154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98502 OLD TEMPERATURE - 308.9846 NEW TEMPERATURE - 299.7940 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.8248325 VELOCITY : -7.81772354E-15 6.37655330E-15 -1.02636035E-02 ANGULAR MOMENTUM : -150.61871 -161.78706 -2.17902626E-11 KINETIC ENERGY : 0.18525185 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07233 247.25562 -1246.32795 299.45773 DYNA PROP> 20.43582 -996.85290 253.91206 2.21943 -112.16257 DYNA INTERN> 74.13234 106.60327 0.00000 41.32634 41.55111 DYNA EXTERN> -180.09572 -1180.42076 0.00000 -149.42452 0.00000 DYNA PRESS> 0.00000 74.77505 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 -999.39563 256.44693 -1255.84256 310.58956 DYNA PROP> 20.20178 -996.60051 262.94106 2.79513 269.90728 DYNA INTERN> 74.43621 110.73149 0.00000 35.76454 35.77267 DYNA EXTERN> -172.12899 -1192.36602 0.00000 -148.05247 0.00000 DYNA PRESS> 0.00000 -179.93819 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 -998.82348 232.20052 -1231.02400 281.22411 DYNA PROP> 21.96149 -996.73550 239.44344 2.08798 540.76548 DYNA INTERN> 86.91812 122.93849 0.00000 34.21271 40.41993 DYNA EXTERN> -180.26546 -1182.82674 0.00000 -152.42105 0.00000 DYNA PRESS> 0.00000 -360.51032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.20049 246.47720 -1240.67768 298.51496 AVER PROP> 20.96612 -991.87633 253.45307 2.32416 244.34246 AVER INTERN> 79.56973 114.19683 0.00000 40.10891 36.03967 AVER EXTERN> -178.50269 -1181.99252 0.00000 -150.09761 0.00000 AVER PRESS> 0.00000 -162.89497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1752.00000 5.73606 8.99206 8.52761 10.89052 FLUC PROP> 0.59741 5.76841 8.88007 0.35599 295.64277 FLUC INTERN> 6.37285 8.00678 0.00000 4.21176 4.49320 FLUC EXTERN> 5.67809 6.92767 0.00000 2.34305 0.00000 FLUC PRESS> 0.00000 197.09518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01458406E-03 2.01458406E-03 E AT STEP 0 : -992.88463 -992.88463 CORR. COEFFICIENT : 0.10081809 0.10081809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82348 232.20052 -1231.02400 281.22411 DYNA PROP> 21.96149 -998.15208 239.44344 0.67140 540.76548 DYNA INTERN> 86.91812 122.93849 0.00000 34.21271 40.41993 DYNA EXTERN> -180.26546 -1182.82674 0.00000 -152.42105 0.00000 DYNA PRESS> 0.00000 -360.51032 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 -999.09393 253.56773 -1252.66166 307.10249 DYNA PROP> 20.70366 -996.56131 260.20600 2.53262 624.93521 DYNA INTERN> 79.60502 114.42191 0.00000 37.56556 37.82815 DYNA EXTERN> -189.84931 -1181.38922 0.00000 -150.84375 0.00000 DYNA PRESS> 0.00000 -416.62347 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 -999.00671 252.21348 -1251.22018 305.46232 DYNA PROP> 21.16319 -996.73552 259.22613 2.27119 548.93586 DYNA INTERN> 82.20839 111.81473 0.00000 31.62228 32.36018 DYNA EXTERN> -182.25528 -1175.08512 0.00000 -151.88536 0.00000 DYNA PRESS> 0.00000 -365.95724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.00671 252.21348 -1251.22018 305.46232 DYNA PROP> 21.16319 -999.36163 259.22613 -0.35492 548.93586 DYNA INTERN> 82.20839 111.81473 0.00000 31.62228 32.36018 DYNA EXTERN> -182.25528 -1175.08512 0.00000 -151.88536 0.00000 DYNA PRESS> 0.00000 -365.95724 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 -999.26156 243.87049 -1243.13205 295.35791 DYNA PROP> 20.28114 -996.71719 250.59943 2.54437 292.82480 DYNA INTERN> 72.73697 103.93242 0.00000 47.16367 38.57252 DYNA EXTERN> -177.21885 -1176.54851 0.00000 -151.77027 0.00000 DYNA PRESS> 0.00000 -195.21653 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 -999.12704 250.50589 -1249.63293 303.39422 DYNA PROP> 20.94763 -996.70810 257.50671 2.41894 203.43026 DYNA INTERN> 75.96148 105.76801 0.00000 36.81250 38.36134 DYNA EXTERN> -183.57961 -1170.40134 0.00000 -152.55530 0.00000 DYNA PRESS> 0.00000 -135.62017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.12704 250.50589 -1249.63293 303.39422 DYNA PROP> 20.94763 -996.01457 257.50671 3.11246 203.43026 DYNA INTERN> 75.96148 105.76801 0.00000 36.81250 38.36134 DYNA EXTERN> -183.57961 -1170.40134 0.00000 -152.55530 0.00000 DYNA PRESS> 0.00000 -135.62017 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 -998.55578 229.12006 -1227.67584 277.49328 DYNA PROP> 21.82040 -996.66974 236.63115 1.88604 78.85637 DYNA INTERN> 79.39409 122.19594 0.00000 44.16357 34.14769 DYNA EXTERN> -176.72813 -1181.53724 0.00000 -149.31176 0.00000 DYNA PRESS> 0.00000 -52.57091 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 -998.61315 233.65314 -1232.26629 282.98341 DYNA PROP> 22.00230 -996.71514 241.28852 1.89801 169.92564 DYNA INTERN> 76.18065 117.37047 0.00000 36.86511 34.68145 DYNA EXTERN> -172.69633 -1175.86382 0.00000 -148.80381 0.00000 DYNA PRESS> 0.00000 -113.28376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876600 1753.20000 -998.61315 233.65314 -1232.26629 282.98341 DYNA PROP> 22.00230 -995.72002 241.28852 2.89314 169.92564 DYNA INTERN> 76.18065 117.37047 0.00000 36.86511 34.68145 DYNA EXTERN> -172.69633 -1175.86382 0.00000 -148.80381 0.00000 DYNA PRESS> 0.00000 -113.28376 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 -999.14733 245.65917 -1244.80650 297.52423 DYNA PROP> 20.67364 -996.65371 252.65937 2.49362 640.93509 DYNA INTERN> 84.32524 105.29016 0.00000 38.85619 35.04144 DYNA EXTERN> -174.62828 -1186.69082 0.00000 -147.00042 0.00000 DYNA PRESS> 0.00000 -427.29006 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 -998.78122 256.65097 -1255.43218 310.83668 DYNA PROP> 21.53149 -996.60338 263.87448 2.17783 -49.79076 DYNA INTERN> 80.64466 104.29248 0.00000 33.06976 34.09556 DYNA EXTERN> -168.47554 -1193.20926 0.00000 -145.84985 0.00000 DYNA PRESS> 0.00000 33.19384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78122 256.65097 -1255.43218 310.83668 DYNA PROP> 21.53149 -996.90606 263.87448 1.87516 -49.79076 DYNA INTERN> 80.64466 104.29248 0.00000 33.06976 34.09556 DYNA EXTERN> -168.47554 -1193.20926 0.00000 -145.84985 0.00000 DYNA PRESS> 0.00000 33.19384 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 -998.79770 243.04875 -1241.84645 294.36268 DYNA PROP> 21.49908 -996.66020 250.21788 2.13751 9.69851 DYNA INTERN> 79.12428 121.09802 0.00000 36.14692 36.30986 DYNA EXTERN> -184.09246 -1180.39445 0.00000 -150.03863 0.00000 DYNA PRESS> 0.00000 -6.46568 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 -998.30159 238.56247 -1236.86407 288.92924 DYNA PROP> 21.96236 -996.70120 246.13470 1.60040 487.99828 DYNA INTERN> 84.72937 109.43237 0.00000 35.49980 33.99809 DYNA EXTERN> -167.19946 -1181.74356 0.00000 -151.58067 0.00000 DYNA PRESS> 0.00000 -325.33218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.99129 244.03742 -1243.02871 295.56009 AVER PROP> 21.11303 -996.64940 251.06233 2.34189 248.91396 AVER INTERN> 78.67943 112.79626 0.00000 38.00594 34.83245 AVER EXTERN> -177.29463 -1180.10383 0.00000 -149.94432 0.00000 AVER PRESS> 0.00000 -165.94264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1754.00000 0.36129 8.42372 8.63766 10.20218 FLUC PROP> 0.56135 0.06139 8.21697 0.38969 259.01434 FLUC INTERN> 5.52483 7.53956 0.00000 4.53275 4.11464 FLUC EXTERN> 6.87752 7.18103 0.00000 2.19880 0.00000 FLUC PRESS> 0.00000 172.67622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38189032E-05 1.38189032E-05 E AT STEP 0 : -996.65631 -996.65631 CORR. COEFFICIENT : 6.49784156E-02 6.49784156E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.30159 238.56247 -1236.86407 288.92924 DYNA PROP> 21.96236 -995.91840 246.13470 2.38320 487.99828 DYNA INTERN> 84.72937 109.43237 0.00000 35.49980 33.99809 DYNA EXTERN> -167.19946 -1181.74356 0.00000 -151.58067 0.00000 DYNA PRESS> 0.00000 -325.33218 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 -999.23074 248.42428 -1247.65502 300.87313 DYNA PROP> 21.00156 -996.52717 255.30610 2.70357 50.21809 DYNA INTERN> 79.77049 113.51421 0.00000 43.61582 35.43039 DYNA EXTERN> -186.95313 -1183.59792 0.00000 -149.43487 0.00000 DYNA PRESS> 0.00000 -33.47872 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 -998.81607 242.42574 -1241.24181 293.60814 DYNA PROP> 21.57915 -996.48096 249.82850 2.33511 1.40509 DYNA INTERN> 78.32330 110.68502 0.00000 35.17691 37.42602 DYNA EXTERN> -173.19394 -1182.33750 0.00000 -147.32163 0.00000 DYNA PRESS> 0.00000 -0.93672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.81607 242.42574 -1241.24181 293.60814 DYNA PROP> 21.57915 -995.41301 249.82850 3.40306 1.40509 DYNA INTERN> 78.32330 110.68502 0.00000 35.17691 37.42602 DYNA EXTERN> -173.19394 -1182.33750 0.00000 -147.32163 0.00000 DYNA PRESS> 0.00000 -0.93672 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 -999.12746 241.84025 -1240.96771 292.89904 DYNA PROP> 21.73582 -996.53106 249.13990 2.59640 118.53008 DYNA INTERN> 87.33787 107.75583 0.00000 40.83732 34.70560 DYNA EXTERN> -177.25131 -1184.31945 0.00000 -150.03356 0.00000 DYNA PRESS> 0.00000 -79.02005 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 -998.66192 235.60513 -1234.26705 285.34752 DYNA PROP> 21.95330 -996.57712 243.18768 2.08480 -29.24433 DYNA INTERN> 76.52197 119.53438 0.00000 39.57337 36.31468 DYNA EXTERN> -167.48420 -1186.86128 0.00000 -151.86597 0.00000 DYNA PRESS> 0.00000 19.49622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66192 235.60513 -1234.26705 285.34752 DYNA PROP> 21.95330 -994.84256 243.18768 3.81936 -29.24433 DYNA INTERN> 76.52197 119.53438 0.00000 39.57337 36.31468 DYNA EXTERN> -167.48420 -1186.86128 0.00000 -151.86597 0.00000 DYNA PRESS> 0.00000 19.49622 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 -998.64367 239.63642 -1238.28009 290.22993 DYNA PROP> 22.12980 -996.61002 247.17212 2.03365 63.25807 DYNA INTERN> 90.75160 105.10522 0.00000 43.21232 28.16268 DYNA EXTERN> -177.06034 -1175.81870 0.00000 -152.63288 0.00000 DYNA PRESS> 0.00000 -42.17205 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 -999.23519 252.15604 -1251.39123 305.39276 DYNA PROP> 20.97810 -996.58214 259.08477 2.65305 -47.78575 DYNA INTERN> 77.29591 102.42867 0.00000 38.03656 31.88166 DYNA EXTERN> -179.30816 -1169.46900 0.00000 -152.25688 0.00000 DYNA PRESS> 0.00000 31.85717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.23519 252.15604 -1251.39123 305.39276 DYNA PROP> 20.97810 -996.56007 259.08477 2.67511 -47.78575 DYNA INTERN> 77.29591 102.42867 0.00000 38.03656 31.88166 DYNA EXTERN> -179.30816 -1169.46900 0.00000 -152.25688 0.00000 DYNA PRESS> 0.00000 31.85717 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 -998.51422 240.31439 -1238.82862 291.05103 DYNA PROP> 22.59683 -996.61639 248.11299 1.89783 362.55302 DYNA INTERN> 95.72554 107.36043 0.00000 39.54431 37.39460 DYNA EXTERN> -183.14471 -1182.65161 0.00000 -153.05716 0.00000 DYNA PRESS> 0.00000 -241.70202 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 -999.54675 250.59615 -1250.14289 303.50353 DYNA PROP> 21.18561 -996.53296 257.49819 3.01379 386.96973 DYNA INTERN> 82.95167 102.43166 0.00000 42.90349 31.29279 DYNA EXTERN> -179.75346 -1179.40576 0.00000 -150.56329 0.00000 DYNA PRESS> 0.00000 -257.97982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.54675 250.59615 -1250.14289 303.50353 DYNA PROP> 21.18561 -996.95024 257.49819 2.59651 386.96973 DYNA INTERN> 82.95167 102.43166 0.00000 42.90349 31.29279 DYNA EXTERN> -179.75346 -1179.40576 0.00000 -150.56329 0.00000 DYNA PRESS> 0.00000 -257.97982 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 -998.92703 247.01008 -1245.93711 299.16036 DYNA PROP> 21.78018 -996.51110 254.37416 2.41593 622.68815 DYNA INTERN> 84.38353 100.35054 0.00000 42.80801 36.02482 DYNA EXTERN> -179.71719 -1177.06030 0.00000 -152.72652 0.00000 DYNA PRESS> 0.00000 -415.12543 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 -999.55647 251.09836 -1250.65483 304.11178 DYNA PROP> 21.04760 -996.48447 257.97307 3.07200 466.46032 DYNA INTERN> 75.86686 105.12194 0.00000 40.56553 34.39861 DYNA EXTERN> -178.84217 -1178.91085 0.00000 -148.85474 0.00000 DYNA PRESS> 0.00000 -310.97355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.98773 243.63576 -1242.62350 295.07363 AVER PROP> 21.55871 -996.56134 250.91136 2.42640 265.81048 AVER INTERN> 81.20443 109.55341 0.00000 39.96406 35.58149 AVER EXTERN> -176.64709 -1181.09403 0.00000 -151.18577 0.00000 AVER PRESS> 0.00000 -177.20699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1756.00000 0.36035 8.14798 8.38485 9.86824 FLUC PROP> 0.59418 0.06434 7.91995 0.39132 267.65356 FLUC INTERN> 5.91932 7.32621 0.00000 4.01768 3.97368 FLUC EXTERN> 6.65694 7.00354 0.00000 1.55086 0.00000 FLUC PRESS> 0.00000 178.43571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.37410845E-05 9.37410845E-05 E AT STEP 0 : -996.60825 -996.60825 CORR. COEFFICIENT : 0.42061368 0.42061368 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.55647 251.09836 -1250.65483 304.11178 DYNA PROP> 21.04760 -995.75728 257.97307 3.79919 466.46032 DYNA INTERN> 75.86686 105.12194 0.00000 40.56553 34.39861 DYNA EXTERN> -178.84217 -1178.91085 0.00000 -148.85474 0.00000 DYNA PRESS> 0.00000 -310.97355 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 -999.68829 258.97807 -1258.66636 313.65510 DYNA PROP> 20.50845 -996.49542 265.51503 3.19287 -67.51348 DYNA INTERN> 75.88972 95.01982 0.00000 44.48439 39.61226 DYNA EXTERN> -177.96475 -1189.79651 0.00000 -145.91129 0.00000 DYNA PRESS> 0.00000 45.00899 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 -998.65293 242.83542 -1241.48835 294.10432 DYNA PROP> 22.66628 -996.64675 250.48884 2.00618 -82.99018 DYNA INTERN> 84.73893 113.70569 0.00000 32.86805 30.27078 DYNA EXTERN> -164.72258 -1189.65206 0.00000 -148.69716 0.00000 DYNA PRESS> 0.00000 55.32679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.65293 242.83542 -1241.48835 294.10432 DYNA PROP> 22.66628 -996.65129 250.48884 2.00164 -82.99018 DYNA INTERN> 84.73893 113.70569 0.00000 32.86805 30.27078 DYNA EXTERN> -164.72258 -1189.65206 0.00000 -148.69716 0.00000 DYNA PRESS> 0.00000 55.32679 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 -999.18121 244.00566 -1243.18687 295.52162 DYNA PROP> 21.20051 -996.65198 251.25001 2.52924 302.77306 DYNA INTERN> 78.61602 115.79788 0.00000 40.88112 36.74761 DYNA EXTERN> -179.44203 -1179.98793 0.00000 -155.79955 0.00000 DYNA PRESS> 0.00000 -201.84871 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 -999.06698 252.61295 -1251.67993 305.94613 DYNA PROP> 20.86424 -996.59589 259.84769 2.47109 472.19658 DYNA INTERN> 80.13117 108.51465 0.00000 40.50877 29.94029 DYNA EXTERN> -185.12101 -1172.66987 0.00000 -152.98394 0.00000 DYNA PRESS> 0.00000 -314.79772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.06698 252.61295 -1251.67993 305.94613 DYNA PROP> 20.86424 -997.58024 259.84769 1.48674 472.19658 DYNA INTERN> 80.13117 108.51465 0.00000 40.50877 29.94029 DYNA EXTERN> -185.12101 -1172.66987 0.00000 -152.98394 0.00000 DYNA PRESS> 0.00000 -314.79772 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 -998.41336 235.20785 -1233.62121 284.86636 DYNA PROP> 22.33081 -996.69078 243.02643 1.72258 158.55096 DYNA INTERN> 85.74172 105.45986 0.00000 40.48433 34.37459 DYNA EXTERN> -168.26333 -1177.24691 0.00000 -154.17147 0.00000 DYNA PRESS> 0.00000 -105.70064 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 -998.06029 237.68134 -1235.74163 287.86207 DYNA PROP> 22.11898 -996.68714 245.86560 1.37314 33.40564 DYNA INTERN> 81.52781 120.94902 0.00000 40.88515 32.42264 DYNA EXTERN> -173.32036 -1188.33877 0.00000 -149.86713 0.00000 DYNA PRESS> 0.00000 -22.27043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06029 237.68134 -1235.74163 287.86207 DYNA PROP> 22.11898 -996.52034 245.86560 1.53995 33.40564 DYNA INTERN> 81.52781 120.94902 0.00000 40.88515 32.42264 DYNA EXTERN> -173.32036 -1188.33877 0.00000 -149.86713 0.00000 DYNA PRESS> 0.00000 -22.27043 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 -998.85925 247.53207 -1246.39132 299.79255 DYNA PROP> 21.45605 -996.57096 254.80409 2.28829 199.13707 DYNA INTERN> 77.84959 122.63868 0.00000 34.24771 30.01506 DYNA EXTERN> -180.50366 -1180.89793 0.00000 -149.74077 0.00000 DYNA PRESS> 0.00000 -132.75805 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 -999.32162 253.99835 -1253.31997 307.62403 DYNA PROP> 21.09600 -996.59873 260.90830 2.72289 114.02532 DYNA INTERN> 82.49423 104.13430 0.00000 37.15207 29.96573 DYNA EXTERN> -170.15993 -1188.08111 0.00000 -148.82526 0.00000 DYNA PRESS> 0.00000 -76.01688 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> 878800 1757.60000 -999.32162 253.99835 -1253.31997 307.62403 DYNA PROP> 21.09600 -1000.02905 260.90830 -0.70744 114.02532 DYNA INTERN> 82.49423 104.13430 0.00000 37.15207 29.96573 DYNA EXTERN> -170.15993 -1188.08111 0.00000 -148.82526 0.00000 DYNA PRESS> 0.00000 -76.01688 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 -998.67125 236.37662 -1235.04788 286.28190 DYNA PROP> 21.67235 -996.60231 243.75035 2.06895 520.18660 DYNA INTERN> 81.78783 108.19633 0.00000 43.85293 35.21796 DYNA EXTERN> -168.74058 -1184.17336 0.00000 -151.18898 0.00000 DYNA PRESS> 0.00000 -346.79107 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 -999.09793 240.25172 -1239.34965 290.97513 DYNA PROP> 20.84958 -996.63288 247.14935 2.46505 390.12690 DYNA INTERN> 77.94001 110.78518 0.00000 41.85657 36.16247 DYNA EXTERN> -167.74116 -1185.27335 0.00000 -153.07937 0.00000 DYNA PRESS> 0.00000 -260.08460 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 1758.00000 -998.99847 245.38003 -1244.37850 297.18615 AVER PROP> 21.29651 -996.59958 252.57902 2.39889 248.92116 AVER INTERN> 79.82777 109.76804 0.00000 39.98119 33.87365 AVER EXTERN> -173.22447 -1183.77567 0.00000 -150.82901 0.00000 AVER PRESS> 0.00000 -165.94744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1758.00000 0.37336 8.03281 8.26475 9.72875 FLUC PROP> 0.63769 0.06495 7.79950 0.40340 261.30648 FLUC INTERN> 5.80842 7.05116 0.00000 4.46106 3.72707 FLUC EXTERN> 6.86021 6.57822 0.00000 2.67787 0.00000 FLUC PRESS> 0.00000 174.20432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.97958674E-06 6.97958674E-06 E AT STEP 0 : -996.60307 -996.60307 CORR. COEFFICIENT : 3.10231706E-02 3.10231706E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09793 240.25172 -1239.34965 290.97513 DYNA PROP> 20.84958 -997.12213 247.14935 1.97580 390.12690 DYNA INTERN> 77.94001 110.78518 0.00000 41.85657 36.16247 DYNA EXTERN> -167.74116 -1185.27335 0.00000 -153.07937 0.00000 DYNA PRESS> 0.00000 -260.08460 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 -998.90572 242.82548 -1241.73120 294.09228 DYNA PROP> 21.53431 -996.56460 249.75709 2.34112 214.65004 DYNA INTERN> 79.45617 108.51107 0.00000 38.93742 33.49626 DYNA EXTERN> -161.27613 -1189.71085 0.00000 -151.14515 0.00000 DYNA PRESS> 0.00000 -143.10003 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 -998.60139 251.78727 -1250.38867 304.94614 DYNA PROP> 21.37081 -996.65345 259.09289 1.94795 597.25956 DYNA INTERN> 81.55373 104.90962 0.00000 37.50775 29.14802 DYNA EXTERN> -166.22356 -1188.80760 0.00000 -148.47662 0.00000 DYNA PRESS> 0.00000 -398.17304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.60139 251.78727 -1250.38867 304.94614 DYNA PROP> 21.37081 -996.99271 259.09289 1.60868 597.25956 DYNA INTERN> 81.55373 104.90962 0.00000 37.50775 29.14802 DYNA EXTERN> -166.22356 -1188.80760 0.00000 -148.47662 0.00000 DYNA PRESS> 0.00000 -398.17304 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 -998.70991 243.01035 -1241.72026 294.31617 DYNA PROP> 21.20914 -996.64126 250.11161 2.06865 -35.58314 DYNA INTERN> 76.52502 117.31658 0.00000 39.18659 31.15581 DYNA EXTERN> -172.51744 -1179.97296 0.00000 -153.41386 0.00000 DYNA PRESS> 0.00000 23.72209 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 -998.33404 222.85944 -1221.19348 269.91088 DYNA PROP> 21.89558 -996.67509 230.17820 1.65895 237.69654 DYNA INTERN> 90.65194 121.23869 0.00000 41.94456 34.05076 DYNA EXTERN> -173.43275 -1183.08515 0.00000 -152.56153 0.00000 DYNA PRESS> 0.00000 -158.46436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33404 222.85944 -1221.19348 269.91088 DYNA PROP> 21.89558 -996.38537 230.17820 1.94867 237.69654 DYNA INTERN> 90.65194 121.23869 0.00000 41.94456 34.05076 DYNA EXTERN> -173.43275 -1183.08515 0.00000 -152.56153 0.00000 DYNA PRESS> 0.00000 -158.46436 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 -998.63007 235.95537 -1234.58545 285.77171 DYNA PROP> 20.99828 -996.53738 242.94663 2.09270 -160.40538 DYNA INTERN> 78.24184 106.05758 0.00000 42.26093 31.58297 DYNA EXTERN> -151.31025 -1187.97634 0.00000 -153.44218 0.00000 DYNA PRESS> 0.00000 106.93692 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 -998.55015 242.83042 -1241.38057 294.09826 DYNA PROP> 21.32788 -996.53595 249.80975 2.01420 720.29609 DYNA INTERN> 89.77262 109.88848 0.00000 37.61816 28.08621 DYNA EXTERN> -179.61265 -1172.45176 0.00000 -154.68164 0.00000 DYNA PRESS> 0.00000 -480.19739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.55015 242.83042 -1241.38057 294.09826 DYNA PROP> 21.32788 -997.35510 249.80975 1.19505 720.29609 DYNA INTERN> 89.77262 109.88848 0.00000 37.61816 28.08621 DYNA EXTERN> -179.61265 -1172.45176 0.00000 -154.68164 0.00000 DYNA PRESS> 0.00000 -480.19739 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 -998.84703 239.83122 -1238.67825 290.46585 DYNA PROP> 20.95563 -996.52910 246.44497 2.31793 26.78574 DYNA INTERN> 77.63910 103.00845 0.00000 36.83757 40.29077 DYNA EXTERN> -169.88852 -1174.63346 0.00000 -151.93215 0.00000 DYNA PRESS> 0.00000 -17.85716 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 -998.67037 225.90162 -1224.57200 273.59535 DYNA PROP> 21.10905 -996.57769 232.87768 2.09268 357.85204 DYNA INTERN> 82.64271 114.23965 0.00000 38.17096 38.16161 DYNA EXTERN> -167.59609 -1179.13592 0.00000 -151.05493 0.00000 DYNA PRESS> 0.00000 -238.56803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67037 225.90162 -1224.57200 273.59535 DYNA PROP> 21.10905 -994.74065 232.87768 3.92972 357.85204 DYNA INTERN> 82.64271 114.23965 0.00000 38.17096 38.16161 DYNA EXTERN> -167.59609 -1179.13592 0.00000 -151.05493 0.00000 DYNA PRESS> 0.00000 -238.56803 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 -998.99439 260.95690 -1259.95130 316.05171 DYNA PROP> 19.97511 -996.43402 267.48308 2.56037 184.43853 DYNA INTERN> 70.35406 106.35897 0.00000 34.27942 30.15719 DYNA EXTERN> -162.53668 -1185.45849 0.00000 -153.10576 0.00000 DYNA PRESS> 0.00000 -122.95902 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 -999.16039 239.65548 -1238.81587 290.25300 DYNA PROP> 19.49016 -996.48735 245.98626 2.67304 583.20966 DYNA INTERN> 69.05057 115.91963 0.00000 41.00234 30.51943 DYNA EXTERN> -174.12211 -1165.21308 0.00000 -155.97264 0.00000 DYNA PRESS> 0.00000 -388.80644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.83263 242.14992 -1240.98255 293.27409 AVER PROP> 20.81737 -996.54845 249.00158 2.28418 248.90764 AVER INTERN> 78.21988 111.25263 0.00000 38.71553 33.30999 AVER EXTERN> -171.51346 -1178.62044 0.00000 -152.34668 0.00000 AVER PRESS> 0.00000 -165.93843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1760.00000 0.32335 8.55203 8.73801 10.35758 FLUC PROP> 0.57034 0.06308 8.38444 0.34197 273.99546 FLUC INTERN> 5.85830 7.16286 0.00000 3.71011 3.94664 FLUC EXTERN> 6.13452 6.70873 0.00000 1.95756 0.00000 FLUC PRESS> 0.00000 182.66364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02922147E-04 1.02922147E-04 E AT STEP 0 : -996.59996 -996.59996 CORR. COEFFICIENT : 0.47099217 0.47099217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.16039 239.65548 -1238.81587 290.25300 DYNA PROP> 19.49016 -997.10782 245.98626 2.05257 583.20966 DYNA INTERN> 69.05057 115.91963 0.00000 41.00234 30.51943 DYNA EXTERN> -174.12211 -1165.21308 0.00000 -155.97264 0.00000 DYNA PRESS> 0.00000 -388.80644 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 -998.90642 247.14325 -1246.04967 299.32164 DYNA PROP> 20.47537 -996.52653 253.60592 2.37989 12.36657 DYNA INTERN> 78.91921 103.72693 0.00000 33.11032 37.91902 DYNA EXTERN> -173.35972 -1175.11973 0.00000 -151.24571 0.00000 DYNA PRESS> 0.00000 -8.24438 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 -999.50326 264.18460 -1263.68786 319.96086 DYNA PROP> 19.55389 -996.48019 270.14245 3.02307 -131.68612 DYNA INTERN> 73.28991 90.60053 0.00000 41.02483 36.36035 DYNA EXTERN> -175.73544 -1179.61486 0.00000 -149.61318 0.00000 DYNA PRESS> 0.00000 87.79075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.50326 264.18460 -1263.68786 319.96086 DYNA PROP> 19.55389 -998.03598 270.14245 1.46728 -131.68612 DYNA INTERN> 73.28991 90.60053 0.00000 41.02483 36.36035 DYNA EXTERN> -175.73544 -1179.61486 0.00000 -149.61318 0.00000 DYNA PRESS> 0.00000 87.79075 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 -998.85065 246.18537 -1245.03602 298.16152 DYNA PROP> 20.61121 -996.65631 252.96561 2.19434 281.17449 DYNA INTERN> 68.70894 114.56815 0.00000 37.49570 31.27351 DYNA EXTERN> -169.48772 -1175.14881 0.00000 -152.44579 0.00000 DYNA PRESS> 0.00000 -187.44966 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 -999.11340 258.51913 -1257.63253 313.09926 DYNA PROP> 20.62054 -996.56601 264.95634 2.54739 151.47083 DYNA INTERN> 75.48882 97.96878 0.00000 34.60390 33.18740 DYNA EXTERN> -171.63040 -1174.57112 0.00000 -152.67991 0.00000 DYNA PRESS> 0.00000 -100.98055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.11340 258.51913 -1257.63253 313.09926 DYNA PROP> 20.62054 -995.56243 264.95634 3.55097 151.47083 DYNA INTERN> 75.48882 97.96878 0.00000 34.60390 33.18740 DYNA EXTERN> -171.63040 -1174.57112 0.00000 -152.67991 0.00000 DYNA PRESS> 0.00000 -100.98055 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 -998.89276 248.89897 -1247.79173 301.44803 DYNA PROP> 20.96452 -996.52494 255.50170 2.36782 -283.55940 DYNA INTERN> 70.76574 95.03050 0.00000 47.29196 28.73534 DYNA EXTERN> -158.64298 -1183.11046 0.00000 -147.86183 0.00000 DYNA PRESS> 0.00000 189.03960 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 -999.01208 249.46568 -1248.47776 302.13439 DYNA PROP> 20.49293 -996.57731 255.88311 2.43477 587.48813 DYNA INTERN> 79.19172 105.36708 0.00000 29.55006 39.24335 DYNA EXTERN> -166.93786 -1184.24539 0.00000 -150.64671 0.00000 DYNA PRESS> 0.00000 -391.65875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.01208 249.46568 -1248.47776 302.13439 DYNA PROP> 20.49293 -999.39137 255.88311 -0.37929 587.48813 DYNA INTERN> 79.19172 105.36708 0.00000 29.55006 39.24335 DYNA EXTERN> -166.93786 -1184.24539 0.00000 -150.64671 0.00000 DYNA PRESS> 0.00000 -391.65875 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 -998.52855 249.26375 -1247.79230 301.88983 DYNA PROP> 20.74349 -996.52121 256.05300 2.00734 154.60773 DYNA INTERN> 76.87971 108.48682 0.00000 35.76213 34.85205 DYNA EXTERN> -169.63575 -1184.08271 0.00000 -150.05456 0.00000 DYNA PRESS> 0.00000 -103.07182 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 -998.54453 241.87440 -1240.41893 292.94039 DYNA PROP> 20.51283 -996.46573 248.53189 2.07881 -29.89004 DYNA INTERN> 79.56571 112.57650 0.00000 38.95452 27.63407 DYNA EXTERN> -169.66033 -1183.33488 0.00000 -146.15452 0.00000 DYNA PRESS> 0.00000 19.92669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.54453 241.87440 -1240.41893 292.94039 DYNA PROP> 20.51283 -995.87993 248.53189 2.66460 -29.89004 DYNA INTERN> 79.56571 112.57650 0.00000 38.95452 27.63407 DYNA EXTERN> -169.66033 -1183.33488 0.00000 -146.15452 0.00000 DYNA PRESS> 0.00000 19.92669 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 -998.38989 238.13839 -1236.52828 288.41562 DYNA PROP> 20.80258 -996.51347 245.16068 1.87642 119.61687 DYNA INTERN> 80.90494 112.19259 0.00000 46.75403 40.76771 DYNA EXTERN> -171.46233 -1199.35728 0.00000 -146.32793 0.00000 DYNA PRESS> 0.00000 -79.74458 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 -998.85453 245.10890 -1243.96343 296.85779 DYNA PROP> 20.63711 -996.51369 251.81979 2.34084 397.39435 DYNA INTERN> 77.75999 114.32847 0.00000 34.44901 42.22706 DYNA EXTERN> -168.06124 -1194.66169 0.00000 -150.00502 0.00000 DYNA PRESS> 0.00000 -264.92957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.76369 243.75383 -1242.51752 295.21662 AVER PROP> 20.62089 -996.53769 250.43182 2.22600 241.64352 AVER INTERN> 76.46666 110.29410 0.00000 39.53408 33.65782 AVER EXTERN> -173.18517 -1179.05698 0.00000 -150.22804 0.00000 AVER PRESS> 0.00000 -161.09568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1762.00000 0.30844 8.24301 8.43592 9.98333 FLUC PROP> 0.53427 0.06264 8.06048 0.32731 261.38238 FLUC INTERN> 5.75385 6.83382 0.00000 5.27399 3.86785 FLUC EXTERN> 6.25594 7.13426 0.00000 2.50893 0.00000 FLUC PRESS> 0.00000 174.25492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.79119959E-05 8.79119959E-05 E AT STEP 0 : -996.58169 -996.58169 CORR. COEFFICIENT : 0.40510997 0.40510997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.85453 245.10890 -1243.96343 296.85779 DYNA PROP> 20.63711 -995.97871 251.81979 2.87581 397.39435 DYNA INTERN> 77.75999 114.32847 0.00000 34.44901 42.22706 DYNA EXTERN> -168.06124 -1194.66169 0.00000 -150.00502 0.00000 DYNA PRESS> 0.00000 -264.92957 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 -998.18689 236.75281 -1234.93970 286.73750 DYNA PROP> 22.14487 -996.61570 244.20408 1.57119 410.89340 DYNA INTERN> 85.72944 112.05308 0.00000 44.33457 26.32813 DYNA EXTERN> -176.46384 -1175.69161 0.00000 -151.22946 0.00000 DYNA PRESS> 0.00000 -273.92893 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 -998.64897 228.19564 -1226.84461 276.37370 DYNA PROP> 21.07977 -996.63857 235.30552 2.01040 286.53176 DYNA INTERN> 83.43165 111.10769 0.00000 40.59324 32.51963 DYNA EXTERN> -158.21166 -1184.15669 0.00000 -152.12847 0.00000 DYNA PRESS> 0.00000 -191.02117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64897 228.19564 -1226.84461 276.37370 DYNA PROP> 21.07977 -995.39737 235.30552 3.25160 286.53176 DYNA INTERN> 83.43165 111.10769 0.00000 40.59324 32.51963 DYNA EXTERN> -158.21166 -1184.15669 0.00000 -152.12847 0.00000 DYNA PRESS> 0.00000 -191.02117 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 -999.34904 248.73887 -1248.08791 301.25413 DYNA PROP> 19.59560 -996.66891 255.04463 2.68013 583.63380 DYNA INTERN> 73.70766 108.00496 0.00000 46.62795 26.90488 DYNA EXTERN> -179.18633 -1170.82692 0.00000 -153.32010 0.00000 DYNA PRESS> 0.00000 -389.08920 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 -998.38717 231.55051 -1229.93768 280.43686 DYNA PROP> 21.65766 -996.65314 238.79120 1.73403 183.32689 DYNA INTERN> 82.05963 114.47195 0.00000 33.69494 35.56155 DYNA EXTERN> -163.42936 -1176.52669 0.00000 -155.76972 0.00000 DYNA PRESS> 0.00000 -122.21793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38717 231.55051 -1229.93768 280.43686 DYNA PROP> 21.65766 -996.20506 238.79120 2.18211 183.32689 DYNA INTERN> 82.05963 114.47195 0.00000 33.69494 35.56155 DYNA EXTERN> -163.42936 -1176.52669 0.00000 -155.76972 0.00000 DYNA PRESS> 0.00000 -122.21793 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 -998.76622 236.40221 -1235.16844 286.31289 DYNA PROP> 21.52990 -996.60336 243.49092 2.16287 680.60267 DYNA INTERN> 85.56901 100.15963 0.00000 35.43217 37.38350 DYNA EXTERN> -159.05017 -1176.60490 0.00000 -158.05768 0.00000 DYNA PRESS> 0.00000 -453.73511 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 -998.39043 227.24235 -1225.63278 275.21914 DYNA PROP> 21.24670 -996.55911 234.42299 1.83131 108.73370 DYNA INTERN> 85.66616 117.83662 0.00000 34.17804 30.06689 DYNA EXTERN> -157.87277 -1182.01687 0.00000 -153.49085 0.00000 DYNA PRESS> 0.00000 -72.48913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03785 OLD TEMPERATURE - 275.2191 NEW TEMPERATURE - 296.4470 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0100973 VELOCITY : 3.42853693E-14 -5.91237123E-14 -2.43671582E-02 ANGULAR MOMENTUM : -16.912061 -300.44158 1.56280506E-09 KINETIC ENERGY : 1.0441733 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.13569 243.49708 -1225.63278 294.90567 DYNA PROP> 21.24670 -979.73970 250.68195 2.39599 110.88145 DYNA INTERN> 85.66616 117.83662 0.00000 34.17804 30.06689 DYNA EXTERN> -157.87277 -1182.01687 0.00000 -153.49085 0.00000 DYNA PRESS> 0.00000 -73.92097 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 -982.97271 268.96033 -1251.93304 325.74488 DYNA PROP> 18.92598 -979.85828 275.09591 3.11443 40.96646 DYNA INTERN> 59.51745 108.02656 0.00000 41.04797 33.76815 DYNA EXTERN> -158.00711 -1183.86477 0.00000 -152.42129 0.00000 DYNA PRESS> 0.00000 -27.31097 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 -981.85717 251.85455 -1233.71172 305.02761 DYNA PROP> 21.59616 -980.01269 259.05718 1.84448 335.97777 DYNA INTERN> 82.84313 112.63342 0.00000 38.35063 35.52514 DYNA EXTERN> -169.87006 -1176.47020 0.00000 -156.72377 0.00000 DYNA PRESS> 0.00000 -223.98518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97914 OLD TEMPERATURE - 305.0276 NEW TEMPERATURE - 292.4343 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9811966 VELOCITY : -6.33551770E-15 -1.15939496E-14 6.70977183E-03 ANGULAR MOMENTUM : 36.823659 96.198726 -6.75988619E-11 KINETIC ENERGY : 7.91732208E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.35584 241.35587 -1233.71172 292.31239 DYNA PROP> 21.59616 -989.95654 248.55568 2.39930 334.76704 DYNA INTERN> 82.84313 112.63342 0.00000 38.35063 35.52514 DYNA EXTERN> -169.87006 -1176.47020 0.00000 -156.72377 0.00000 DYNA PRESS> 0.00000 -223.17803 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 -992.66302 234.90978 -1227.57280 284.50536 DYNA PROP> 20.47887 -990.66361 241.68203 1.99941 93.04303 DYNA INTERN> 72.16074 120.23643 0.00000 41.63465 42.77205 DYNA EXTERN> -166.21146 -1181.62992 0.00000 -156.53530 0.00000 DYNA PRESS> 0.00000 -62.02869 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 -993.40814 255.96725 -1249.37539 310.00862 DYNA PROP> 19.55108 -990.45501 261.94709 2.95313 160.70759 DYNA INTERN> 63.37845 117.08536 0.00000 32.46022 37.37083 DYNA EXTERN> -171.53751 -1174.23446 0.00000 -153.89828 0.00000 DYNA PRESS> 0.00000 -107.13839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.34115 243.50630 -1237.84745 294.91683 AVER PROP> 20.82665 -992.07360 250.30612 2.26755 260.45644 AVER INTERN> 78.11416 108.76028 0.00000 37.91346 34.49650 AVER EXTERN> -165.11477 -1177.97957 0.00000 -154.03751 0.00000 AVER PRESS> 0.00000 -173.63763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1764.00000 6.49637 10.30658 9.48847 12.48257 FLUC PROP> 0.68751 6.49861 10.12453 0.43669 259.89029 FLUC INTERN> 5.99766 6.96634 0.00000 4.66735 4.49092 FLUC EXTERN> 7.73325 7.61752 0.00000 2.24529 0.00000 FLUC PRESS> 0.00000 173.26019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37639884E-02 1.37639884E-02 E AT STEP 0 : -998.96247 -998.96247 CORR. COEFFICIENT : 0.61141019 0.61141019 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.40814 255.96725 -1249.37539 310.00862 DYNA PROP> 19.55108 -988.92978 261.94709 4.47836 160.70759 DYNA INTERN> 63.37845 117.08536 0.00000 32.46022 37.37083 DYNA EXTERN> -171.53751 -1174.23446 0.00000 -153.89828 0.00000 DYNA PRESS> 0.00000 -107.13839 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 -992.45450 245.09396 -1237.54846 296.83969 DYNA PROP> 21.24236 -990.52613 252.07485 1.92837 262.89333 DYNA INTERN> 83.77918 106.57446 0.00000 39.82879 33.81757 DYNA EXTERN> -168.65869 -1180.04367 0.00000 -152.84608 0.00000 DYNA PRESS> 0.00000 -175.26222 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 -992.73771 240.77380 -1233.51151 291.60743 DYNA PROP> 21.00637 -990.63134 247.47196 2.10637 158.83815 DYNA INTERN> 77.61252 108.33067 0.00000 41.34156 36.69550 DYNA EXTERN> -162.81616 -1183.41705 0.00000 -151.25855 0.00000 DYNA PRESS> 0.00000 -105.89210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882200 1764.40000 -992.73771 240.77380 -1233.51151 291.60743 DYNA PROP> 21.00637 -991.15371 247.47196 1.58400 158.83815 DYNA INTERN> 77.61252 108.33067 0.00000 41.34156 36.69550 DYNA EXTERN> -162.81616 -1183.41705 0.00000 -151.25855 0.00000 DYNA PRESS> 0.00000 -105.89210 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 -992.56219 231.87159 -1224.43378 280.82573 DYNA PROP> 21.11851 -990.59651 238.77223 1.96568 541.57892 DYNA INTERN> 88.58273 112.08760 0.00000 33.20462 35.69838 DYNA EXTERN> -160.99100 -1180.88568 0.00000 -152.13043 0.00000 DYNA PRESS> 0.00000 -361.05261 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 -992.95861 249.19165 -1242.15026 301.80251 DYNA PROP> 20.73027 -990.69525 255.86902 2.26336 199.89157 DYNA INTERN> 74.87869 106.50323 0.00000 34.37484 31.01452 DYNA EXTERN> -159.68410 -1174.92356 0.00000 -154.31388 0.00000 DYNA PRESS> 0.00000 -133.26105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.95861 249.19165 -1242.15026 301.80251 DYNA PROP> 20.73027 -991.89576 255.86902 1.06284 199.89157 DYNA INTERN> 74.87869 106.50323 0.00000 34.37484 31.01452 DYNA EXTERN> -159.68410 -1174.92356 0.00000 -154.31388 0.00000 DYNA PRESS> 0.00000 -133.26105 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 -993.02213 245.09579 -1238.11792 296.84191 DYNA PROP> 20.58453 -990.66071 251.68991 2.36141 535.61422 DYNA INTERN> 79.56353 111.99915 0.00000 40.40851 31.34677 DYNA EXTERN> -174.68197 -1171.01684 0.00000 -155.73708 0.00000 DYNA PRESS> 0.00000 -357.07615 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 -992.56655 247.99330 -1240.55985 300.35116 DYNA PROP> 21.80255 -990.63089 255.12733 1.93566 212.00326 DYNA INTERN> 85.76150 112.59716 0.00000 38.48295 29.69412 DYNA EXTERN> -172.75299 -1181.17400 0.00000 -153.16860 0.00000 DYNA PRESS> 0.00000 -141.33551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.56655 247.99330 -1240.55985 300.35116 DYNA PROP> 21.80255 -987.41097 255.12733 5.15558 212.00326 DYNA INTERN> 85.76150 112.59716 0.00000 38.48295 29.69412 DYNA EXTERN> -172.75299 -1181.17400 0.00000 -153.16860 0.00000 DYNA PRESS> 0.00000 -141.33551 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 -993.68223 259.88214 -1253.56437 314.75004 DYNA PROP> 19.59359 -990.51374 265.60285 3.16849 250.77032 DYNA INTERN> 75.71308 113.02172 0.00000 45.75240 34.11109 DYNA EXTERN> -180.88577 -1189.20757 0.00000 -152.06930 0.00000 DYNA PRESS> 0.00000 -167.18021 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 -993.04554 262.78710 -1255.83264 318.26831 DYNA PROP> 20.32163 -990.66520 269.24786 2.38034 461.67086 DYNA INTERN> 73.04226 103.92571 0.00000 41.71441 34.84255 DYNA EXTERN> -181.91117 -1175.12526 0.00000 -152.32114 0.00000 DYNA PRESS> 0.00000 -307.78058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99102 OLD TEMPERATURE - 318.2683 NEW TEMPERATURE - 312.5784 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6479413 VELOCITY : -2.06926112E-14 -2.96807331E-15 1.26275592E-02 ANGULAR MOMENTUM : 166.08029 189.19765 -2.81773241E-10 KINETIC ENERGY : 0.28041525 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13887 257.69377 -1255.83264 312.09964 DYNA PROP> 20.32163 -995.98582 264.15355 2.15305 461.24430 DYNA INTERN> 73.04226 103.92571 0.00000 41.71441 34.84255 DYNA EXTERN> -181.91117 -1175.12526 0.00000 -152.32114 0.00000 DYNA PRESS> 0.00000 -307.49620 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 -997.82827 233.45472 -1231.28299 282.74311 DYNA PROP> 20.44815 -995.73280 240.10691 2.09547 280.32921 DYNA INTERN> 71.58917 111.93337 0.00000 35.22176 44.49809 DYNA EXTERN> -175.81653 -1167.55924 0.00000 -151.14961 0.00000 DYNA PRESS> 0.00000 -186.88614 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 -997.54820 230.69018 -1228.23838 279.39490 DYNA PROP> 21.04388 -995.68460 237.63470 1.86360 481.40517 DYNA INTERN> 75.11146 123.27221 0.00000 37.40258 39.68086 DYNA EXTERN> -179.52536 -1177.09435 0.00000 -147.08578 0.00000 DYNA PRESS> 0.00000 -320.93678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.85208 246.14206 -1239.99414 298.10908 AVER PROP> 20.70950 -991.63261 252.80526 2.21946 253.59999 AVER INTERN> 77.27837 112.74968 0.00000 37.65234 35.25120 AVER EXTERN> -168.86631 -1181.80515 0.00000 -152.25427 0.00000 AVER PRESS> 0.00000 -169.06666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1766.00000 2.06456 8.51251 8.51959 10.30973 FLUC PROP> 0.59510 2.05461 8.31850 0.36917 232.13085 FLUC INTERN> 6.19406 6.74925 0.00000 5.92017 4.01319 FLUC EXTERN> 7.24893 6.75547 0.00000 2.15541 0.00000 FLUC PRESS> 0.00000 154.75390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.99237782E-03 -4.99237782E-03 E AT STEP 0 : -989.13393 -989.13393 CORR. COEFFICIENT : -0.70143434 -0.70143434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54820 230.69018 -1228.23838 279.39490 DYNA PROP> 21.04388 -995.63154 237.63470 1.91666 481.40517 DYNA INTERN> 75.11146 123.27221 0.00000 37.40258 39.68086 DYNA EXTERN> -179.52536 -1177.09435 0.00000 -147.08578 0.00000 DYNA PRESS> 0.00000 -320.93678 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 -998.21868 245.95468 -1244.17337 297.88213 DYNA PROP> 20.73080 -995.74594 252.44737 2.47274 70.26268 DYNA INTERN> 76.90948 112.51044 0.00000 33.14889 36.60135 DYNA EXTERN> -167.17031 -1185.60743 0.00000 -150.56580 0.00000 DYNA PRESS> 0.00000 -46.84179 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 -997.94648 246.59090 -1244.53737 298.65267 DYNA PROP> 20.72408 -995.76779 253.44448 2.17869 253.70929 DYNA INTERN> 73.05302 119.80991 0.00000 30.61288 38.50980 DYNA EXTERN> -162.78322 -1194.81800 0.00000 -148.92175 0.00000 DYNA PRESS> 0.00000 -169.13953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.94648 246.59090 -1244.53737 298.65267 DYNA PROP> 20.72408 -996.15375 253.44448 1.79272 253.70929 DYNA INTERN> 73.05302 119.80991 0.00000 30.61288 38.50980 DYNA EXTERN> -162.78322 -1194.81800 0.00000 -148.92175 0.00000 DYNA PRESS> 0.00000 -169.13953 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 -997.64249 242.81839 -1240.46088 294.08368 DYNA PROP> 21.10475 -995.80097 249.86257 1.84152 469.33418 DYNA INTERN> 78.78414 113.43232 0.00000 35.78177 36.97934 DYNA EXTERN> -167.68262 -1187.77161 0.00000 -149.98423 0.00000 DYNA PRESS> 0.00000 -312.88946 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 -997.89923 242.89589 -1240.79512 294.17755 DYNA PROP> 20.24277 -995.78117 249.51211 2.11805 133.18579 DYNA INTERN> 69.31561 116.48453 0.00000 36.62968 32.21952 DYNA EXTERN> -173.57566 -1169.58111 0.00000 -152.28770 0.00000 DYNA PRESS> 0.00000 -88.79053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89923 242.89589 -1240.79512 294.17755 DYNA PROP> 20.24277 -995.78222 249.51211 2.11701 133.18579 DYNA INTERN> 69.31561 116.48453 0.00000 36.62968 32.21952 DYNA EXTERN> -173.57566 -1169.58111 0.00000 -152.28770 0.00000 DYNA PRESS> 0.00000 -88.79053 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 -997.89575 251.08873 -1248.98448 304.10012 DYNA PROP> 20.64527 -995.72993 257.66919 2.16581 296.96024 DYNA INTERN> 74.94169 118.61024 0.00000 32.80947 33.42378 DYNA EXTERN> -182.13576 -1178.01145 0.00000 -148.62246 0.00000 DYNA PRESS> 0.00000 -197.97349 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 -998.03032 259.96181 -1257.99213 314.84653 DYNA PROP> 19.67100 -995.62623 266.27796 2.40410 417.67202 DYNA INTERN> 75.76121 109.98031 0.00000 33.51728 36.24526 DYNA EXTERN> -176.35682 -1189.82722 0.00000 -147.31215 0.00000 DYNA PRESS> 0.00000 -278.44802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883600 1767.20000 -998.03032 259.96181 -1257.99213 314.84653 DYNA PROP> 19.67100 -996.09222 266.27796 1.93811 417.67202 DYNA INTERN> 75.76121 109.98031 0.00000 33.51728 36.24526 DYNA EXTERN> -176.35682 -1189.82722 0.00000 -147.31215 0.00000 DYNA PRESS> 0.00000 -278.44802 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 -997.51650 246.32902 -1243.84552 298.33551 DYNA PROP> 21.06251 -995.64632 253.07203 1.87019 121.76812 DYNA INTERN> 72.69958 120.85418 0.00000 28.06987 42.20678 DYNA EXTERN> -167.18757 -1190.93378 0.00000 -149.55459 0.00000 DYNA PRESS> 0.00000 -81.17875 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 -998.01684 253.42892 -1251.44576 306.93438 DYNA PROP> 19.79980 -995.57311 259.60826 2.44373 416.97510 DYNA INTERN> 71.93214 119.91312 0.00000 40.82065 37.58549 DYNA EXTERN> -182.65710 -1187.66794 0.00000 -151.37212 0.00000 DYNA PRESS> 0.00000 -277.98340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883800 1767.60000 -998.01684 253.42892 -1251.44576 306.93438 DYNA PROP> 19.79980 -994.65750 259.60826 3.35935 416.97510 DYNA INTERN> 71.93214 119.91312 0.00000 40.82065 37.58549 DYNA EXTERN> -182.65710 -1187.66794 0.00000 -151.37212 0.00000 DYNA PRESS> 0.00000 -277.98340 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 -997.97285 248.14211 -1246.11495 300.53138 DYNA PROP> 20.35878 -995.54330 254.62869 2.42955 -57.05908 DYNA INTERN> 75.44637 122.58021 0.00000 32.70701 35.79130 DYNA EXTERN> -178.48093 -1185.56480 0.00000 -148.59411 0.00000 DYNA PRESS> 0.00000 38.03939 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 -997.84534 240.86490 -1238.71024 291.71777 DYNA PROP> 20.02150 -995.32251 247.41054 2.52282 106.04389 DYNA INTERN> 76.93583 122.36991 0.00000 27.53693 36.27385 DYNA EXTERN> -169.23348 -1186.17369 0.00000 -146.41959 0.00000 DYNA PRESS> 0.00000 -70.69593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.87151 245.24126 -1243.11277 297.01809 AVER PROP> 20.62509 -995.66492 251.85903 2.20659 240.68910 AVER INTERN> 77.64057 113.31200 0.00000 35.98377 37.19491 AVER EXTERN> -173.17564 -1184.62625 0.00000 -149.44214 0.00000 AVER PRESS> 0.00000 -160.45940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1768.00000 0.37100 8.73959 8.97261 10.58475 FLUC PROP> 0.65837 0.10178 8.51446 0.39188 246.50238 FLUC INTERN> 6.08042 7.29774 0.00000 3.82051 4.46125 FLUC EXTERN> 7.23043 6.68831 0.00000 1.59299 0.00000 FLUC PRESS> 0.00000 164.33492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32060354E-04 2.32060354E-04 E AT STEP 0 : -995.78106 -995.78106 CORR. COEFFICIENT : 0.65818132 0.65818132 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84534 240.86490 -1238.71024 291.71777 DYNA PROP> 20.02150 -994.74505 247.41054 3.10029 106.04389 DYNA INTERN> 76.93583 122.36991 0.00000 27.53693 36.27385 DYNA EXTERN> -169.23348 -1186.17369 0.00000 -146.41959 0.00000 DYNA PRESS> 0.00000 -70.69593 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 -997.90919 240.18245 -1238.09163 290.89123 DYNA PROP> 20.74749 -995.50493 246.83241 2.40425 587.20607 DYNA INTERN> 75.64993 116.03215 0.00000 36.21034 37.38264 DYNA EXTERN> -179.95629 -1172.74229 0.00000 -150.66811 0.00000 DYNA PRESS> 0.00000 -391.47072 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 -997.91267 240.55630 -1238.46898 291.34401 DYNA PROP> 20.91336 -995.52682 247.23148 2.38585 94.02282 DYNA INTERN> 75.26344 115.29891 0.00000 45.11675 34.42733 DYNA EXTERN> -183.39491 -1170.78238 0.00000 -154.39810 0.00000 DYNA PRESS> 0.00000 -62.68188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.91267 240.55630 -1238.46898 291.34401 DYNA PROP> 20.91336 -996.26646 247.23148 1.64622 94.02282 DYNA INTERN> 75.26344 115.29891 0.00000 45.11675 34.42733 DYNA EXTERN> -183.39491 -1170.78238 0.00000 -154.39810 0.00000 DYNA PRESS> 0.00000 -62.68188 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 -998.15582 247.59723 -1245.75305 299.87146 DYNA PROP> 20.67957 -995.63653 254.14496 2.51929 488.00405 DYNA INTERN> 85.11849 107.25694 0.00000 39.79816 32.01552 DYNA EXTERN> -181.30767 -1175.38879 0.00000 -153.24569 0.00000 DYNA PRESS> 0.00000 -325.33603 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 -997.95255 244.36632 -1242.31887 295.95843 DYNA PROP> 20.40883 -995.49685 250.91154 2.45569 -38.74602 DYNA INTERN> 72.67434 109.55995 0.00000 41.84766 36.85853 DYNA EXTERN> -182.09098 -1172.26102 0.00000 -148.90735 0.00000 DYNA PRESS> 0.00000 25.83068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95255 244.36632 -1242.31887 295.95843 DYNA PROP> 20.40883 -997.12078 250.91154 0.83176 -38.74602 DYNA INTERN> 72.67434 109.55995 0.00000 41.84766 36.85853 DYNA EXTERN> -182.09098 -1172.26102 0.00000 -148.90735 0.00000 DYNA PRESS> 0.00000 25.83068 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 -997.90882 248.13200 -1246.04083 300.51914 DYNA PROP> 21.15510 -995.60770 254.72592 2.30112 154.77685 DYNA INTERN> 78.90570 108.44192 0.00000 43.57447 35.85411 DYNA EXTERN> -179.16093 -1183.42558 0.00000 -150.23051 0.00000 DYNA PRESS> 0.00000 -103.18456 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 -997.70042 251.74157 -1249.44199 304.89079 DYNA PROP> 21.30403 -995.68249 258.68195 2.01794 98.18756 DYNA INTERN> 78.19301 106.05756 0.00000 30.65251 35.89255 DYNA EXTERN> -163.06844 -1186.01211 0.00000 -151.15707 0.00000 DYNA PRESS> 0.00000 -65.45837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70042 251.74157 -1249.44199 304.89079 DYNA PROP> 21.30403 -997.57575 258.68195 0.12467 98.18756 DYNA INTERN> 78.19301 106.05756 0.00000 30.65251 35.89255 DYNA EXTERN> -163.06844 -1186.01211 0.00000 -151.15707 0.00000 DYNA PRESS> 0.00000 -65.45837 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 -998.22714 241.87454 -1240.10168 292.94056 DYNA PROP> 21.04114 -995.72103 248.32415 2.50611 15.34020 DYNA INTERN> 85.46767 112.28638 0.00000 32.26533 27.64894 DYNA EXTERN> -169.92712 -1173.59539 0.00000 -154.24750 0.00000 DYNA PRESS> 0.00000 -10.22680 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 -997.46296 234.16099 -1231.62395 283.59848 DYNA PROP> 21.82313 -995.73749 241.42993 1.72547 335.70241 DYNA INTERN> 91.19484 106.18347 0.00000 38.31938 34.77169 DYNA EXTERN> -172.66386 -1175.07897 0.00000 -154.35051 0.00000 DYNA PRESS> 0.00000 -223.80161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46296 234.16099 -1231.62395 283.59848 DYNA PROP> 21.82313 -995.61194 241.42993 1.85102 335.70241 DYNA INTERN> 91.19484 106.18347 0.00000 38.31938 34.77169 DYNA EXTERN> -172.66386 -1175.07897 0.00000 -154.35051 0.00000 DYNA PRESS> 0.00000 -223.80161 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 -997.47209 230.66576 -1228.13786 279.36532 DYNA PROP> 21.26499 -995.73299 237.92131 1.73910 210.57085 DYNA INTERN> 74.04245 121.88504 0.00000 41.66896 38.43921 DYNA EXTERN> -163.29974 -1188.85264 0.00000 -152.02113 0.00000 DYNA PRESS> 0.00000 -140.38057 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 -998.44388 239.93169 -1238.37558 290.58753 DYNA PROP> 20.45521 -995.61886 246.44009 2.82502 663.96845 DYNA INTERN> 87.95097 97.02131 0.00000 47.46680 30.68317 DYNA EXTERN> -170.29525 -1181.53086 0.00000 -149.67171 0.00000 DYNA PRESS> 0.00000 -442.64563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86951 242.19945 -1240.06896 293.33407 AVER PROP> 20.88821 -995.60917 248.98083 2.26034 261.72453 AVER INTERN> 78.94194 111.09443 0.00000 37.72162 34.95493 AVER EXTERN> -172.14919 -1178.56880 0.00000 -152.06388 0.00000 AVER PRESS> 0.00000 -174.48302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1770.00000 0.34142 8.57110 8.77368 10.38068 FLUC PROP> 0.58135 0.09199 8.37852 0.35769 250.41619 FLUC INTERN> 6.25020 6.66048 0.00000 4.54475 4.27082 FLUC EXTERN> 8.07195 7.40979 0.00000 2.57552 0.00000 FLUC PRESS> 0.00000 166.94413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.46012410E-04 -2.46012410E-04 E AT STEP 0 : -995.48604 -995.48604 CORR. COEFFICIENT : -0.77200575 -0.77200575 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44388 239.93169 -1238.37558 290.58753 DYNA PROP> 20.45521 -996.33913 246.44009 2.10475 663.96845 DYNA INTERN> 87.95097 97.02131 0.00000 47.46680 30.68317 DYNA EXTERN> -170.29525 -1181.53086 0.00000 -149.67171 0.00000 DYNA PRESS> 0.00000 -442.64563 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 -998.19322 252.03744 -1250.23066 305.24912 DYNA PROP> 20.62198 -995.67638 258.91737 2.51684 288.55840 DYNA INTERN> 73.40298 120.43119 0.00000 46.01150 27.08847 DYNA EXTERN> -178.41985 -1188.32862 0.00000 -150.41633 0.00000 DYNA PRESS> 0.00000 -192.37227 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 -998.05321 241.79430 -1239.84751 292.84339 DYNA PROP> 20.76178 -995.60898 248.69079 2.44423 419.51268 DYNA INTERN> 81.74203 107.21544 0.00000 34.72451 33.70020 DYNA EXTERN> -169.76935 -1177.75201 0.00000 -149.70833 0.00000 DYNA PRESS> 0.00000 -279.67512 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> 885200 1770.40000 -998.05321 241.79430 -1239.84751 292.84339 DYNA PROP> 20.76178 -994.34055 248.69079 3.71266 419.51268 DYNA INTERN> 81.74203 107.21544 0.00000 34.72451 33.70020 DYNA EXTERN> -169.76935 -1177.75201 0.00000 -149.70833 0.00000 DYNA PRESS> 0.00000 -279.67512 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 -998.28382 236.71567 -1234.99949 286.69252 DYNA PROP> 20.51894 -995.63341 243.29257 2.65041 287.71520 DYNA INTERN> 81.12732 98.28130 0.00000 41.14572 34.93371 DYNA EXTERN> -172.58002 -1169.86754 0.00000 -148.03998 0.00000 DYNA PRESS> 0.00000 -191.81014 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 -997.91165 246.46911 -1244.38077 298.50517 DYNA PROP> 21.54974 -995.66004 253.45320 2.25161 287.73310 DYNA INTERN> 84.05928 108.57757 0.00000 32.82866 32.62524 DYNA EXTERN> -173.08114 -1181.98729 0.00000 -147.40308 0.00000 DYNA PRESS> 0.00000 -191.82206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04087 OLD TEMPERATURE - 298.5052 NEW TEMPERATURE - 323.4034 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0599380 VELOCITY : -3.92877350E-14 6.75130302E-15 4.91064372E-03 ANGULAR MOMENTUM : -159.99006 -52.665216 2.17687146E-09 KINETIC ENERGY : 4.24072061E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -977.46208 266.91868 -1244.38077 323.27218 DYNA PROP> 21.54974 -975.13360 273.90909 2.32849 290.60944 DYNA INTERN> 84.05928 108.57757 0.00000 32.82866 32.62524 DYNA EXTERN> -173.08114 -1181.98729 0.00000 -147.40308 0.00000 DYNA PRESS> 0.00000 -193.73963 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 -976.61499 246.23132 -1222.84631 298.21718 DYNA PROP> 22.20684 -974.86186 253.95147 1.75313 242.25026 DYNA INTERN> 81.31369 115.79264 0.00000 50.14178 32.79815 DYNA EXTERN> -166.91548 -1187.37760 0.00000 -148.59951 0.00000 DYNA PRESS> 0.00000 -161.50017 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 -976.98633 244.80332 -1221.78964 296.48768 DYNA PROP> 20.85283 -974.62510 251.88002 2.36123 128.80635 DYNA INTERN> 76.45549 112.98319 0.00000 42.88483 37.31791 DYNA EXTERN> -174.95459 -1166.51367 0.00000 -149.96281 0.00000 DYNA PRESS> 0.00000 -85.87090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98942 OLD TEMPERATURE - 296.4877 NEW TEMPERATURE - 290.2452 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0739566 VELOCITY : -7.65408620E-15 -7.53161072E-16 -3.37414326E-03 ANGULAR MOMENTUM : 62.874641 -45.582397 -1.30378282E-10 KINETIC ENERGY : 2.00211881E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.18239 239.60726 -1221.78964 290.19460 DYNA PROP> 20.85283 -979.82427 246.68303 2.35812 128.22434 DYNA INTERN> 76.45549 112.98319 0.00000 42.88483 37.31791 DYNA EXTERN> -174.95459 -1166.51367 0.00000 -149.96281 0.00000 DYNA PRESS> 0.00000 -85.48289 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 -982.03147 246.67398 -1228.70544 298.75329 DYNA PROP> 21.95274 -980.09881 254.15593 1.93266 477.57673 DYNA INTERN> 86.99766 115.12104 0.00000 37.32743 36.42001 DYNA EXTERN> -185.04141 -1166.48629 0.00000 -153.04388 0.00000 DYNA PRESS> 0.00000 -318.38449 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 -982.74169 253.42312 -1236.16481 306.92736 DYNA PROP> 21.08955 -980.02227 260.14295 2.71942 369.38694 DYNA INTERN> 80.46521 104.21701 0.00000 44.14605 35.90905 DYNA EXTERN> -177.25448 -1169.24583 0.00000 -154.40181 0.00000 DYNA PRESS> 0.00000 -246.25796 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> 885800 1771.60000 -982.74169 253.42312 -1236.16481 306.92736 DYNA PROP> 21.08955 -979.38365 260.14295 3.35804 369.38694 DYNA INTERN> 80.46521 104.21701 0.00000 44.14605 35.90905 DYNA EXTERN> -177.25448 -1169.24583 0.00000 -154.40181 0.00000 DYNA PRESS> 0.00000 -246.25796 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 -983.16325 280.31285 -1263.47610 339.49420 DYNA PROP> 19.91489 -980.07657 286.48370 3.08669 443.79970 DYNA INTERN> 69.20459 92.71665 0.00000 38.61405 36.26489 DYNA EXTERN> -178.13779 -1169.10072 0.00000 -153.03778 0.00000 DYNA PRESS> 0.00000 -295.86646 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 -982.37643 239.33072 -1221.70715 289.85968 DYNA PROP> 21.36168 -979.99180 246.31784 2.38462 408.50617 DYNA INTERN> 84.21274 117.56369 0.00000 42.30610 33.46485 DYNA EXTERN> -157.61648 -1196.23043 0.00000 -145.40762 0.00000 DYNA PRESS> 0.00000 -272.33745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -987.57273 245.62926 -1233.20198 297.48800 AVER PROP> 21.16699 -985.22656 252.66756 2.34617 250.78286 AVER INTERN> 80.95654 110.10609 0.00000 40.24967 34.23990 AVER EXTERN> -170.31642 -1178.80721 0.00000 -149.63055 0.00000 AVER PRESS> 0.00000 -167.18857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1772.00000 8.70374 9.67446 9.66003 11.71699 FLUC PROP> 0.57422 8.71704 9.51108 0.35934 282.35176 FLUC INTERN> 6.42673 6.95889 0.00000 4.78405 4.24261 FLUC EXTERN> 6.68196 7.28098 0.00000 2.27652 0.00000 FLUC PRESS> 0.00000 188.23451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24439711E-02 2.24439711E-02 E AT STEP 0 : -996.45977 -996.45977 CORR. COEFFICIENT : 0.74325818 0.74325818 VELOCITIES HAVE BEEN SCALED - 0.98710 OLD TEMPERATURE - 289.8597 NEW TEMPERATURE - 282.4323 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0825993 VELOCITY : -4.46056962E-15 -4.25280322E-15 -1.93935059E-04 ANGULAR MOMENTUM : -64.776375 -52.151452 1.22757714E-10 KINETIC ENERGY : 6.61417167E-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> 886000 1772.00000 -988.52287 233.18428 -1221.70715 282.41556 DYNA PROP> 21.36168 -986.19555 240.16997 2.32732 407.72506 DYNA INTERN> 84.21274 117.56369 0.00000 42.30610 33.46485 DYNA EXTERN> -157.61648 -1196.23043 0.00000 -145.40762 0.00000 DYNA PRESS> 0.00000 -271.81671 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 -988.74614 241.34080 -1230.08694 292.29414 DYNA PROP> 20.59892 -986.27621 247.87413 2.46993 59.01506 DYNA INTERN> 74.81765 105.18997 0.00000 36.17042 35.68196 DYNA EXTERN> -160.95767 -1171.50599 0.00000 -149.48328 0.00000 DYNA PRESS> 0.00000 -39.34338 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 -988.43475 246.51930 -1234.95405 298.56596 DYNA PROP> 21.15553 -986.25518 253.24523 2.17957 325.51126 DYNA INTERN> 83.42673 107.68100 0.00000 34.78378 34.89811 DYNA EXTERN> -174.12187 -1174.49571 0.00000 -147.12610 0.00000 DYNA PRESS> 0.00000 -217.00751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03503 OLD TEMPERATURE - 298.5660 NEW TEMPERATURE - 319.8509 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0760121 VELOCITY : 6.69940877E-15 1.05894889E-14 2.41073634E-03 ANGULAR MOMENTUM : 109.63430 52.882198 4.10927821E-10 KINETIC ENERGY : 1.02202669E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -970.90340 264.05065 -1234.95405 319.79863 DYNA PROP> 21.15553 -968.66067 270.78260 2.24274 327.91420 DYNA INTERN> 83.42673 107.68100 0.00000 34.78378 34.89811 DYNA EXTERN> -174.12187 -1174.49571 0.00000 -147.12610 0.00000 DYNA PRESS> 0.00000 -218.60946 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 -970.35991 254.79950 -1225.15941 308.59432 DYNA PROP> 21.20509 -968.31190 261.94466 2.04801 461.93221 DYNA INTERN> 78.69618 129.68945 0.00000 32.05740 33.86915 DYNA EXTERN> -182.07217 -1167.40794 0.00000 -149.99148 0.00000 DYNA PRESS> 0.00000 -307.95481 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 -970.61606 250.22032 -1220.83637 303.04835 DYNA PROP> 21.10568 -968.41253 257.25622 2.20352 60.41889 DYNA INTERN> 85.53017 107.71189 0.00000 45.50925 30.89401 DYNA EXTERN> -159.29997 -1181.59569 0.00000 -149.58603 0.00000 DYNA PRESS> 0.00000 -40.27926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97221 OLD TEMPERATURE - 303.0484 NEW TEMPERATURE - 286.4369 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0660075 VELOCITY : -2.46617637E-15 -1.52014798E-15 2.18523122E-03 ANGULAR MOMENTUM : 87.818414 3.8733640 9.95552306E-11 KINETIC ENERGY : 8.39764678E-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> 886400 1772.80000 -984.36237 236.47400 -1220.83637 286.39983 DYNA PROP> 21.10568 -982.01716 243.50676 2.34521 58.74406 DYNA INTERN> 85.53017 107.71189 0.00000 45.50925 30.89401 DYNA EXTERN> -159.29997 -1181.59569 0.00000 -149.58603 0.00000 DYNA PRESS> 0.00000 -39.16271 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 -984.73441 255.84655 -1240.58097 309.86244 DYNA PROP> 20.20890 -982.36843 262.46767 2.36598 8.65408 DYNA INTERN> 69.97183 110.05166 0.00000 50.09430 32.29515 DYNA EXTERN> -161.87310 -1191.50185 0.00000 -149.61896 0.00000 DYNA PRESS> 0.00000 -5.76939 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 -984.09258 245.72062 -1229.81319 297.59865 DYNA PROP> 21.13866 -982.40637 252.91521 1.68620 148.11893 DYNA INTERN> 76.78041 118.59813 0.00000 39.20611 41.14599 DYNA EXTERN> -167.57914 -1185.83573 0.00000 -152.12896 0.00000 DYNA PRESS> 0.00000 -98.74595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99193 OLD TEMPERATURE - 297.5986 NEW TEMPERATURE - 292.8161 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.0686426 VELOCITY : 9.62076463E-15 1.88422844E-15 -1.26142192E-03 ANGULAR MOMENTUM : 119.56787 7.2478112 2.59318370E-10 KINETIC ENERGY : 2.79823094E-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> 886600 1773.20000 -988.08325 241.72994 -1229.81319 292.76544 DYNA PROP> 21.13866 -985.68519 248.92372 2.39806 147.68128 DYNA INTERN> 76.78041 118.59813 0.00000 39.20611 41.14599 DYNA EXTERN> -167.57914 -1185.83573 0.00000 -152.12896 0.00000 DYNA PRESS> 0.00000 -98.45419 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 -989.11537 259.88915 -1249.00452 314.75853 DYNA PROP> 19.97526 -986.53902 266.07696 2.57635 220.49876 DYNA INTERN> 65.74202 115.02699 0.00000 39.47057 38.43203 DYNA EXTERN> -169.42150 -1181.36344 0.00000 -156.89120 0.00000 DYNA PRESS> 0.00000 -146.99917 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 -989.19039 256.25099 -1245.44138 310.35226 DYNA PROP> 19.82688 -986.64917 262.66521 2.54121 328.61269 DYNA INTERN> 75.72192 96.55811 0.00000 41.81297 39.93256 DYNA EXTERN> -171.07471 -1172.89300 0.00000 -155.49923 0.00000 DYNA PRESS> 0.00000 -219.07513 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> 886800 1773.60000 -989.19039 256.25099 -1245.44138 310.35226 DYNA PROP> 19.82688 -987.38328 262.66521 1.80710 328.61269 DYNA INTERN> 75.72192 96.55811 0.00000 41.81297 39.93256 DYNA EXTERN> -171.07471 -1172.89300 0.00000 -155.49923 0.00000 DYNA PRESS> 0.00000 -219.07513 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 -988.52420 251.37473 -1239.89893 304.44650 DYNA PROP> 20.89940 -986.66275 258.26586 1.86145 66.23325 DYNA INTERN> 73.47593 120.61415 0.00000 34.19331 33.07490 DYNA EXTERN> -175.98746 -1171.66067 0.00000 -153.60908 0.00000 DYNA PRESS> 0.00000 -44.15550 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 -988.54367 237.44277 -1225.98643 287.57313 DYNA PROP> 21.11004 -986.48720 244.28324 2.05646 -34.00141 DYNA INTERN> 81.78834 117.08589 0.00000 47.65983 28.36021 DYNA EXTERN> -165.89233 -1186.14930 0.00000 -148.83908 0.00000 DYNA PRESS> 0.00000 22.66760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -984.27718 247.34900 -1231.62618 299.57083 AVER PROP> 20.68234 -982.03377 254.08083 2.24341 248.33279 AVER INTERN> 77.85063 110.47270 0.00000 40.67282 36.08796 AVER EXTERN> -167.85248 -1177.95854 0.00000 -150.89926 0.00000 AVER PRESS> 0.00000 -165.55519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1774.00000 7.01001 9.64783 9.46616 11.68474 FLUC PROP> 0.64390 7.02491 9.46721 0.40998 246.29994 FLUC INTERN> 6.06974 7.97169 0.00000 4.68496 4.34666 FLUC EXTERN> 7.64287 6.72848 0.00000 3.33223 0.00000 FLUC PRESS> 0.00000 164.19996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.06560115E-03 -9.06560115E-03 E AT STEP 0 : -977.49644 -977.49644 CORR. COEFFICIENT : -0.37253310 -0.37253310 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.54367 237.44277 -1225.98643 287.57313 DYNA PROP> 21.11004 -986.47439 244.28324 2.06927 -34.00141 DYNA INTERN> 81.78834 117.08589 0.00000 47.65983 28.36021 DYNA EXTERN> -165.89233 -1186.14930 0.00000 -148.83908 0.00000 DYNA PRESS> 0.00000 22.66760 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 -989.04386 245.79660 -1234.84045 297.69067 DYNA PROP> 20.18978 -986.42721 252.26976 2.61665 52.56559 DYNA INTERN> 75.09485 112.27453 0.00000 42.10644 34.25942 DYNA EXTERN> -156.34335 -1194.33845 0.00000 -147.89389 0.00000 DYNA PRESS> 0.00000 -35.04373 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 -989.09786 258.89253 -1247.99039 313.55150 DYNA PROP> 20.06481 -986.45053 265.28672 2.64732 492.11010 DYNA INTERN> 72.81522 101.12643 0.00000 41.64503 38.74934 DYNA EXTERN> -178.12779 -1176.12855 0.00000 -148.07006 0.00000 DYNA PRESS> 0.00000 -328.07340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.09786 258.89253 -1247.99039 313.55150 DYNA PROP> 20.06481 -987.47363 265.28672 1.62422 492.11010 DYNA INTERN> 72.81522 101.12643 0.00000 41.64503 38.74934 DYNA EXTERN> -178.12779 -1176.12855 0.00000 -148.07006 0.00000 DYNA PRESS> 0.00000 -328.07340 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 -988.83049 249.49868 -1238.32917 302.17436 DYNA PROP> 20.53648 -986.41856 255.88035 2.41193 -60.10998 DYNA INTERN> 77.63786 109.74921 0.00000 35.10941 34.19406 DYNA EXTERN> -176.83417 -1171.51165 0.00000 -146.67388 0.00000 DYNA PRESS> 0.00000 40.07332 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 -988.63953 248.28712 -1236.92665 300.70701 DYNA PROP> 20.61682 -986.48916 254.77095 2.15037 62.21793 DYNA INTERN> 76.86266 117.93027 0.00000 41.40927 32.87658 DYNA EXTERN> -175.27253 -1186.31827 0.00000 -144.41464 0.00000 DYNA PRESS> 0.00000 -41.47862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.63953 248.28712 -1236.92665 300.70701 DYNA PROP> 20.61682 -988.07588 254.77095 0.56365 62.21793 DYNA INTERN> 76.86266 117.93027 0.00000 41.40927 32.87658 DYNA EXTERN> -175.27253 -1186.31827 0.00000 -144.41464 0.00000 DYNA PRESS> 0.00000 -41.47862 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 -989.01239 249.12489 -1238.13728 301.72165 DYNA PROP> 19.85551 -986.45600 255.25567 2.55639 160.91727 DYNA INTERN> 75.73240 101.15163 0.00000 42.52316 41.54660 DYNA EXTERN> -173.35055 -1179.45150 0.00000 -146.28903 0.00000 DYNA PRESS> 0.00000 -107.27818 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 -988.50946 240.16352 -1228.67298 290.86830 DYNA PROP> 21.33967 -986.50913 247.01374 2.00033 -120.25233 DYNA INTERN> 82.77334 107.81218 0.00000 38.68807 33.52834 DYNA EXTERN> -175.73616 -1170.38153 0.00000 -145.35721 0.00000 DYNA PRESS> 0.00000 80.16822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.50946 240.16352 -1228.67298 290.86830 DYNA PROP> 21.33967 -986.96636 247.01374 1.54310 -120.25233 DYNA INTERN> 82.77334 107.81218 0.00000 38.68807 33.52834 DYNA EXTERN> -175.73616 -1170.38153 0.00000 -145.35721 0.00000 DYNA PRESS> 0.00000 80.16822 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 -989.08827 256.61575 -1245.70402 310.79403 DYNA PROP> 19.81731 -986.45931 262.91868 2.62896 589.68487 DYNA INTERN> 77.73353 114.13424 0.00000 34.31390 42.00110 DYNA EXTERN> -187.46012 -1177.23348 0.00000 -149.19318 0.00000 DYNA PRESS> 0.00000 -393.12325 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 -988.39804 254.83129 -1243.22932 308.63282 DYNA PROP> 20.65197 -986.45356 261.58319 1.94447 -130.72600 DYNA INTERN> 72.56787 113.07919 0.00000 38.95815 39.68865 DYNA EXTERN> -171.30107 -1186.89854 0.00000 -149.32358 0.00000 DYNA PRESS> 0.00000 87.15067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.39804 254.83129 -1243.22932 308.63282 DYNA PROP> 20.65197 -986.40537 261.58319 1.99267 -130.72600 DYNA INTERN> 72.56787 113.07919 0.00000 38.95815 39.68865 DYNA EXTERN> -171.30107 -1186.89854 0.00000 -149.32358 0.00000 DYNA PRESS> 0.00000 87.15067 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 -989.29499 262.16247 -1251.45746 317.51181 DYNA PROP> 19.70278 -986.44986 268.36520 2.84513 51.94187 DYNA INTERN> 69.36636 107.11742 0.00000 39.42267 30.95259 DYNA EXTERN> -169.78590 -1177.30447 0.00000 -151.22613 0.00000 DYNA PRESS> 0.00000 -34.62791 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 -988.45967 247.29994 -1235.75961 299.51141 DYNA PROP> 21.14297 -986.38803 254.18276 2.07164 262.15920 DYNA INTERN> 80.07160 106.08641 0.00000 39.40501 40.78874 DYNA EXTERN> -180.30491 -1170.55158 0.00000 -151.25487 0.00000 DYNA PRESS> 0.00000 -174.77280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.70537 246.26654 -1234.97191 298.25983 AVER PROP> 20.62871 -986.49013 252.90991 2.21524 254.67023 AVER INTERN> 78.43330 111.06967 0.00000 40.83387 35.17118 AVER EXTERN> -172.98363 -1179.42738 0.00000 -148.06892 0.00000 AVER PRESS> 0.00000 -169.78015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1776.00000 0.32249 8.19156 8.38953 9.92101 FLUC PROP> 0.56463 0.04817 8.00683 0.34743 248.42771 FLUC INTERN> 6.11542 7.69599 0.00000 4.73453 4.26505 FLUC EXTERN> 6.81569 6.30706 0.00000 2.44247 0.00000 FLUC PRESS> 0.00000 165.61848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12059670E-06 2.12059670E-06 E AT STEP 0 : -986.49119 -986.49119 CORR. COEFFICIENT : 1.27077722E-02 1.27077722E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.45967 247.29994 -1235.75961 299.51141 DYNA PROP> 21.14297 -983.88782 254.18276 4.57185 262.15920 DYNA INTERN> 80.07160 106.08641 0.00000 39.40501 40.78874 DYNA EXTERN> -180.30491 -1170.55158 0.00000 -151.25487 0.00000 DYNA PRESS> 0.00000 -174.77280 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 -988.98747 243.70945 -1232.69692 295.16287 DYNA PROP> 19.34973 -986.32148 249.92664 2.66599 -3.10241 DYNA INTERN> 67.01762 111.48607 0.00000 37.34495 48.96175 DYNA EXTERN> -172.91552 -1174.61448 0.00000 -149.97730 0.00000 DYNA PRESS> 0.00000 2.06828 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 -989.21220 250.10629 -1239.31849 302.91025 DYNA PROP> 19.38977 -986.30700 256.12453 2.90520 135.81540 DYNA INTERN> 73.09264 106.70912 0.00000 47.16361 36.76633 DYNA EXTERN> -169.69096 -1185.60945 0.00000 -147.74979 0.00000 DYNA PRESS> 0.00000 -90.54360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.21220 250.10629 -1239.31849 302.91025 DYNA PROP> 19.38977 -987.60237 256.12453 1.60983 135.81540 DYNA INTERN> 73.09264 106.70912 0.00000 47.16361 36.76633 DYNA EXTERN> -169.69096 -1185.60945 0.00000 -147.74979 0.00000 DYNA PRESS> 0.00000 -90.54360 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 -988.93266 233.81945 -1222.75212 283.18484 DYNA PROP> 20.12624 -986.36782 240.32626 2.56485 -69.40747 DYNA INTERN> 73.47668 115.04342 0.00000 43.42702 37.57043 DYNA EXTERN> -157.24114 -1186.91038 0.00000 -148.11815 0.00000 DYNA PRESS> 0.00000 46.27165 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 -988.64732 242.12088 -1230.76820 293.23892 DYNA PROP> 20.60745 -986.40241 248.91030 2.24491 81.96568 DYNA INTERN> 76.14004 108.30870 0.00000 43.58766 35.63121 DYNA EXTERN> -162.19070 -1182.79166 0.00000 -149.45345 0.00000 DYNA PRESS> 0.00000 -54.64378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.64732 242.12088 -1230.76820 293.23892 DYNA PROP> 20.60745 -985.87417 248.91030 2.77315 81.96568 DYNA INTERN> 76.14004 108.30870 0.00000 43.58766 35.63121 DYNA EXTERN> -162.19070 -1182.79166 0.00000 -149.45345 0.00000 DYNA PRESS> 0.00000 -54.64378 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 -988.56393 255.19393 -1243.75785 309.07203 DYNA PROP> 21.60289 -986.39807 262.32546 2.16586 521.61622 DYNA INTERN> 83.74881 112.96079 0.00000 37.46701 34.27080 DYNA EXTERN> -184.81535 -1176.17278 0.00000 -151.21714 0.00000 DYNA PRESS> 0.00000 -347.74415 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 -988.98327 247.14323 -1236.12649 299.32161 DYNA PROP> 21.40004 -986.35870 254.07178 2.62457 -362.91626 DYNA INTERN> 80.68526 107.78186 0.00000 42.14450 36.74199 DYNA EXTERN> -167.10275 -1188.13204 0.00000 -148.24532 0.00000 DYNA PRESS> 0.00000 241.94417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.98327 247.14323 -1236.12649 299.32161 DYNA PROP> 21.40004 -984.98744 254.07178 3.99583 -362.91626 DYNA INTERN> 80.68526 107.78186 0.00000 42.14450 36.74199 DYNA EXTERN> -167.10275 -1188.13204 0.00000 -148.24532 0.00000 DYNA PRESS> 0.00000 241.94417 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 -988.72024 256.50722 -1245.22747 310.66259 DYNA PROP> 21.63212 -986.45022 263.76823 2.27002 372.96483 DYNA INTERN> 81.53244 117.90500 0.00000 33.97435 28.01458 DYNA EXTERN> -172.32843 -1183.94425 0.00000 -150.38116 0.00000 DYNA PRESS> 0.00000 -248.64322 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 -988.95319 239.00338 -1227.95657 289.46323 DYNA PROP> 20.81948 -986.32405 245.78022 2.62914 358.84961 DYNA INTERN> 79.54782 120.70275 0.00000 43.60697 26.28243 DYNA EXTERN> -172.55424 -1175.35676 0.00000 -150.18555 0.00000 DYNA PRESS> 0.00000 -239.23307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.95319 239.00338 -1227.95657 289.46323 DYNA PROP> 20.81948 -984.96470 245.78022 3.98849 358.84961 DYNA INTERN> 79.54782 120.70275 0.00000 43.60697 26.28243 DYNA EXTERN> -172.55424 -1175.35676 0.00000 -150.18555 0.00000 DYNA PRESS> 0.00000 -239.23307 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 -989.05475 256.64275 -1245.69750 310.82674 DYNA PROP> 19.82512 -986.40899 263.03146 2.64576 252.02009 DYNA INTERN> 72.15505 106.25958 0.00000 41.05616 32.69878 DYNA EXTERN> -169.54618 -1174.48116 0.00000 -153.83973 0.00000 DYNA PRESS> 0.00000 -168.01339 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 -988.44199 244.83878 -1233.28077 296.53064 DYNA PROP> 21.18609 -986.35127 251.82348 2.09072 -40.09056 DYNA INTERN> 82.11265 99.13049 0.00000 39.50054 39.31884 DYNA EXTERN> -166.42663 -1175.07747 0.00000 -151.83920 0.00000 DYNA PRESS> 0.00000 26.72704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -988.69276 247.15660 -1235.84936 299.33781 AVER PROP> 21.08899 -986.39922 254.03729 2.29354 249.57324 AVER INTERN> 79.35936 111.68623 0.00000 41.29960 35.97543 AVER EXTERN> -172.55327 -1181.45199 0.00000 -150.16472 0.00000 AVER PRESS> 0.00000 -166.38216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1778.00000 0.38002 9.28084 9.50892 11.24027 FLUC PROP> 0.73014 0.05946 9.09411 0.40725 252.71036 FLUC INTERN> 6.45152 7.28064 0.00000 3.97940 4.62869 FLUC EXTERN> 6.77301 7.06439 0.00000 1.72205 0.00000 FLUC PRESS> 0.00000 168.47358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.55747674E-05 -8.55747674E-05 E AT STEP 0 : -986.35639 -986.35639 CORR. COEFFICIENT : -0.41544958 -0.41544958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.44199 244.83878 -1233.28077 296.53064 DYNA PROP> 21.18609 -983.79783 251.82348 4.64417 -40.09056 DYNA INTERN> 82.11265 99.13049 0.00000 39.50054 39.31884 DYNA EXTERN> -166.42663 -1175.07747 0.00000 -151.83920 0.00000 DYNA PRESS> 0.00000 26.72704 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 -988.80569 251.01908 -1239.82477 304.01575 DYNA PROP> 20.93784 -986.32902 257.65787 2.47667 -366.47650 DYNA INTERN> 76.59443 110.45211 0.00000 40.62379 24.23661 DYNA EXTERN> -158.59177 -1183.21246 0.00000 -149.92748 0.00000 DYNA PRESS> 0.00000 244.31767 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 -988.50800 249.12694 -1237.63494 301.72413 DYNA PROP> 21.43104 -986.45345 256.15263 2.05455 474.44337 DYNA INTERN> 85.69659 105.78374 0.00000 40.00760 31.17063 DYNA EXTERN> -173.21390 -1171.49167 0.00000 -155.58792 0.00000 DYNA PRESS> 0.00000 -316.29558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.50800 249.12694 -1237.63494 301.72413 DYNA PROP> 21.43104 -983.56056 256.15263 4.94744 474.44337 DYNA INTERN> 85.69659 105.78374 0.00000 40.00760 31.17063 DYNA EXTERN> -173.21390 -1171.49167 0.00000 -155.58792 0.00000 DYNA PRESS> 0.00000 -316.29558 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 -988.68480 242.60859 -1231.29338 293.82959 DYNA PROP> 21.75972 -986.44069 249.62663 2.24411 565.68747 DYNA INTERN> 90.64779 98.20531 0.00000 41.57425 32.79086 DYNA EXTERN> -168.76995 -1167.37557 0.00000 -158.36607 0.00000 DYNA PRESS> 0.00000 -377.12498 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 -989.48683 260.56874 -1250.05556 315.58159 DYNA PROP> 19.87914 -986.36270 266.76420 3.12412 330.22074 DYNA INTERN> 69.10238 101.70206 0.00000 35.59676 36.48623 DYNA EXTERN> -162.47894 -1172.62531 0.00000 -157.83875 0.00000 DYNA PRESS> 0.00000 -220.14716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.48683 260.56874 -1250.05556 315.58159 DYNA PROP> 19.87914 -987.17958 266.76420 2.30725 330.22074 DYNA INTERN> 69.10238 101.70206 0.00000 35.59676 36.48623 DYNA EXTERN> -162.47894 -1172.62531 0.00000 -157.83875 0.00000 DYNA PRESS> 0.00000 -220.14716 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 -988.90400 260.65783 -1249.56183 315.68950 DYNA PROP> 21.19660 -986.50056 267.58501 2.40344 603.22484 DYNA INTERN> 78.88691 99.62617 0.00000 39.58113 35.91060 DYNA EXTERN> -173.08293 -1173.90404 0.00000 -156.57967 0.00000 DYNA PRESS> 0.00000 -402.14989 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 -988.66490 250.24851 -1238.91341 303.08250 DYNA PROP> 21.54090 -986.49373 257.63145 2.17117 233.45629 DYNA INTERN> 78.21892 109.79405 0.00000 47.08084 41.69506 DYNA EXTERN> -164.78954 -1197.37850 0.00000 -153.53425 0.00000 DYNA PRESS> 0.00000 -155.63753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.66490 250.24851 -1238.91341 303.08250 DYNA PROP> 21.54090 -984.97143 257.63145 3.69347 233.45629 DYNA INTERN> 78.21892 109.79405 0.00000 47.08084 41.69506 DYNA EXTERN> -164.78954 -1197.37850 0.00000 -153.53425 0.00000 DYNA PRESS> 0.00000 -155.63753 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 -988.67499 244.78778 -1233.46277 296.46886 DYNA PROP> 21.85827 -986.37302 252.00650 2.30197 9.39643 DYNA INTERN> 87.77761 124.27802 0.00000 32.80480 34.92950 DYNA EXTERN> -180.82654 -1181.49573 0.00000 -150.93043 0.00000 DYNA PRESS> 0.00000 -6.26429 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 -989.50289 267.82479 -1257.32768 324.36960 DYNA PROP> 20.56448 -986.41065 274.45693 3.09224 638.74688 DYNA INTERN> 81.80941 105.51392 0.00000 43.55246 31.92392 DYNA EXTERN> -185.69248 -1183.33096 0.00000 -151.10396 0.00000 DYNA PRESS> 0.00000 -425.83125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99276 OLD TEMPERATURE - 324.3696 NEW TEMPERATURE - 319.6929 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -2.3001655 VELOCITY : -1.13435022E-15 3.14198849E-14 5.20025913E-03 ANGULAR MOMENTUM : -144.80715 -146.50272 -5.22275839E-10 KINETIC ENERGY : 4.75568169E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.49333 263.83436 -1257.32768 319.53667 DYNA PROP> 20.56448 -991.28299 270.46535 2.21033 638.28493 DYNA INTERN> 81.80941 105.51392 0.00000 43.55246 31.92392 DYNA EXTERN> -185.69248 -1183.33096 0.00000 -151.10396 0.00000 DYNA PRESS> 0.00000 -425.52328 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 -991.84243 236.14576 -1227.98819 286.00229 DYNA PROP> 23.16740 -990.52647 244.39488 1.31597 144.45416 DYNA INTERN> 87.35815 115.79126 0.00000 35.57110 43.11629 DYNA EXTERN> -185.22963 -1177.97787 0.00000 -146.61749 0.00000 DYNA PRESS> 0.00000 -96.30278 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 -992.66194 233.75361 -1226.41555 283.10510 DYNA PROP> 21.64356 -990.51105 241.05506 2.15088 400.43147 DYNA INTERN> 79.30331 114.93875 0.00000 40.54275 38.85608 DYNA EXTERN> -182.36109 -1168.03458 0.00000 -149.66076 0.00000 DYNA PRESS> 0.00000 -266.95431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.58492 247.35287 -1236.93779 299.57551 AVER PROP> 21.33933 -987.24668 254.37153 2.33824 260.61933 AVER INTERN> 80.05166 110.43652 0.00000 39.39840 37.28799 AVER EXTERN> -171.52140 -1179.33680 0.00000 -153.25416 0.00000 AVER PRESS> 0.00000 -173.74622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1780.00000 1.67739 8.98053 9.32551 10.87655 FLUC PROP> 0.63167 1.61670 8.81654 0.38704 254.83099 FLUC INTERN> 6.00559 7.06432 0.00000 4.54889 4.84699 FLUC EXTERN> 8.55933 9.25571 0.00000 3.88824 0.00000 FLUC PRESS> 0.00000 169.88732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.92542514E-03 -3.92542514E-03 E AT STEP 0 : -985.28200 -985.28200 CORR. COEFFICIENT : -0.70091557 -0.70091557 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.66194 233.75361 -1226.41555 283.10510 DYNA PROP> 21.64356 -991.76841 241.05506 0.89352 400.43147 DYNA INTERN> 79.30331 114.93875 0.00000 40.54275 38.85608 DYNA EXTERN> -182.36109 -1168.03458 0.00000 -149.66076 0.00000 DYNA PRESS> 0.00000 -266.95431 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 -992.74429 252.08516 -1244.82945 305.30692 DYNA PROP> 21.44282 -990.46303 259.30792 2.28126 169.61936 DYNA INTERN> 78.69748 119.00489 0.00000 37.25550 35.33708 DYNA EXTERN> -171.72110 -1196.90291 0.00000 -146.50039 0.00000 DYNA PRESS> 0.00000 -113.07957 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 -992.75323 254.36196 -1247.11519 308.06441 DYNA PROP> 20.93529 -990.46231 261.61365 2.29092 31.94336 DYNA INTERN> 84.20997 117.68906 0.00000 31.44525 27.93397 DYNA EXTERN> -174.11562 -1186.86462 0.00000 -147.41319 0.00000 DYNA PRESS> 0.00000 -21.29558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.75323 254.36196 -1247.11519 308.06441 DYNA PROP> 20.93529 -990.68544 261.61365 2.06779 31.94336 DYNA INTERN> 84.20997 117.68906 0.00000 31.44525 27.93397 DYNA EXTERN> -174.11562 -1186.86462 0.00000 -147.41319 0.00000 DYNA PRESS> 0.00000 -21.29558 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 -993.43829 251.93912 -1245.37741 305.13004 DYNA PROP> 20.49003 -990.44157 258.54218 2.99672 -27.50048 DYNA INTERN> 74.06095 113.23721 0.00000 30.85366 34.80116 DYNA EXTERN> -177.79130 -1169.30875 0.00000 -151.23034 0.00000 DYNA PRESS> 0.00000 18.33365 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 -993.04226 245.81241 -1238.85467 297.70982 DYNA PROP> 21.08460 -990.47863 253.00602 2.56363 319.68992 DYNA INTERN> 72.95853 122.47146 0.00000 30.12990 38.35863 DYNA EXTERN> -175.34657 -1172.08112 0.00000 -155.34549 0.00000 DYNA PRESS> 0.00000 -213.12661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04226 245.81241 -1238.85467 297.70982 DYNA PROP> 21.08460 -990.34985 253.00602 2.69241 319.68992 DYNA INTERN> 72.95853 122.47146 0.00000 30.12990 38.35863 DYNA EXTERN> -175.34657 -1172.08112 0.00000 -155.34549 0.00000 DYNA PRESS> 0.00000 -213.12661 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 -993.26526 259.94522 -1253.21048 314.82644 DYNA PROP> 20.65655 -990.44126 266.92192 2.82400 -116.96085 DYNA INTERN> 62.90078 110.77560 0.00000 35.07488 36.97274 DYNA EXTERN> -151.99459 -1191.29644 0.00000 -155.64344 0.00000 DYNA PRESS> 0.00000 77.97390 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 -992.61143 245.92413 -1238.53556 297.84513 DYNA PROP> 21.66684 -990.52238 253.51130 2.08905 -27.08143 DYNA INTERN> 81.55671 106.08435 0.00000 41.63335 40.33112 DYNA EXTERN> -170.88265 -1178.94237 0.00000 -158.31609 0.00000 DYNA PRESS> 0.00000 18.05429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.61143 245.92413 -1238.53556 297.84513 DYNA PROP> 21.66684 -990.59848 253.51130 2.01296 -27.08143 DYNA INTERN> 81.55671 106.08435 0.00000 41.63335 40.33112 DYNA EXTERN> -170.88265 -1178.94237 0.00000 -158.31609 0.00000 DYNA PRESS> 0.00000 18.05429 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 -993.26586 254.43196 -1247.69782 308.14918 DYNA PROP> 21.03938 -990.45280 261.45990 2.81306 596.63908 DYNA INTERN> 81.56253 111.95955 0.00000 36.42412 34.62482 DYNA EXTERN> -187.02386 -1171.34048 0.00000 -153.90450 0.00000 DYNA PRESS> 0.00000 -397.75939 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 -992.74362 240.33940 -1233.08302 291.08131 DYNA PROP> 21.62294 -990.33733 247.57577 2.40629 401.61426 DYNA INTERN> 83.98994 108.06335 0.00000 41.74072 40.09849 DYNA EXTERN> -177.62112 -1178.30676 0.00000 -151.04764 0.00000 DYNA PRESS> 0.00000 -267.74284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.74362 240.33940 -1233.08302 291.08131 DYNA PROP> 21.62294 -992.90081 247.57577 -0.15719 401.61426 DYNA INTERN> 83.98994 108.06335 0.00000 41.74072 40.09849 DYNA EXTERN> -177.62112 -1178.30676 0.00000 -151.04764 0.00000 DYNA PRESS> 0.00000 -267.74284 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 -992.39321 245.79003 -1238.18324 297.68272 DYNA PROP> 22.30319 -990.29459 253.38965 2.09863 -360.69581 DYNA INTERN> 87.04090 118.28953 0.00000 38.18145 33.53848 DYNA EXTERN> -176.87855 -1190.17655 0.00000 -148.17849 0.00000 DYNA PRESS> 0.00000 240.46387 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 -992.37555 237.24615 -1229.62170 287.33500 DYNA PROP> 21.95678 -990.22445 244.84342 2.15111 -245.31482 DYNA INTERN> 87.70930 102.28945 0.00000 42.49500 44.13384 DYNA EXTERN> -174.84687 -1184.75860 0.00000 -146.64383 0.00000 DYNA PRESS> 0.00000 163.54321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.83601 247.28710 -1240.12310 299.49585 AVER PROP> 21.50433 -990.42571 254.51593 2.41030 252.23791 AVER INTERN> 82.85330 112.16274 0.00000 34.96043 35.64813 AVER EXTERN> -173.02785 -1180.87497 0.00000 -151.84488 0.00000 AVER PRESS> 0.00000 -168.15861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1782.00000 0.39770 8.64142 8.88972 10.46585 FLUC PROP> 0.65879 0.09570 8.40333 0.42290 283.13951 FLUC INTERN> 6.10798 6.79752 0.00000 4.10235 4.50646 FLUC EXTERN> 7.13909 7.51209 0.00000 3.96464 0.00000 FLUC PRESS> 0.00000 188.75967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08541257E-04 2.08541257E-04 E AT STEP 0 : -990.53008 -990.53008 CORR. COEFFICIENT : 0.62907699 0.62907699 VELOCITIES HAVE BEEN SCALED - 0.99222 OLD TEMPERATURE - 287.3350 NEW TEMPERATURE - 282.8803 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6340355 VELOCITY : -9.40246313E-15 4.34598560E-16 8.50384093E-03 ANGULAR MOMENTUM : -267.84336 -65.962212 -7.44156661E-10 KINETIC ENERGY : 0.12717246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37275 233.24895 -1229.62170 282.49389 DYNA PROP> 21.95678 -993.83805 240.84548 2.53470 -245.74202 DYNA INTERN> 87.70930 102.28945 0.00000 42.49500 44.13384 DYNA EXTERN> -174.84687 -1184.75860 0.00000 -146.64383 0.00000 DYNA PRESS> 0.00000 163.82801 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 -996.98699 244.32178 -1241.30877 295.90448 DYNA PROP> 21.18310 -994.34132 251.50437 2.64568 -259.28008 DYNA INTERN> 84.31249 105.41910 0.00000 42.91607 30.72582 DYNA EXTERN> -166.69868 -1191.41387 0.00000 -146.56970 0.00000 DYNA PRESS> 0.00000 172.85338 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 -996.96701 237.12594 -1234.09295 287.18941 DYNA PROP> 21.70775 -994.35561 244.56110 2.61140 676.34485 DYNA INTERN> 89.52210 118.79054 0.00000 34.29631 36.73511 DYNA EXTERN> -178.72388 -1187.01647 0.00000 -147.69667 0.00000 DYNA PRESS> 0.00000 -450.89657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.96701 237.12594 -1234.09295 287.18941 DYNA PROP> 21.70775 -992.68983 244.56110 4.27718 676.34485 DYNA INTERN> 89.52210 118.79054 0.00000 34.29631 36.73511 DYNA EXTERN> -178.72388 -1187.01647 0.00000 -147.69667 0.00000 DYNA PRESS> 0.00000 -450.89657 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 -996.77129 239.66716 -1236.43845 290.26715 DYNA PROP> 22.58940 -994.59045 247.38336 2.18085 861.53311 DYNA INTERN> 91.92020 119.78077 0.00000 33.19174 33.15908 DYNA EXTERN> -188.23549 -1175.08927 0.00000 -151.16548 0.00000 DYNA PRESS> 0.00000 -574.35541 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 -997.44981 252.97187 -1250.42168 306.38083 DYNA PROP> 21.58005 -994.62884 260.05633 2.82097 -144.25557 DYNA INTERN> 76.09077 101.47637 0.00000 35.18264 41.60736 DYNA EXTERN> -173.85953 -1180.20320 0.00000 -150.71609 0.00000 DYNA PRESS> 0.00000 96.17038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.44981 252.97187 -1250.42168 306.38083 DYNA PROP> 21.58005 -996.96872 260.05633 0.48108 -144.25557 DYNA INTERN> 76.09077 101.47637 0.00000 35.18264 41.60736 DYNA EXTERN> -173.85953 -1180.20320 0.00000 -150.71609 0.00000 DYNA PRESS> 0.00000 96.17038 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 -996.96051 249.70799 -1246.66850 302.42786 DYNA PROP> 22.17915 -994.64413 257.27339 2.31638 84.67541 DYNA INTERN> 83.51542 115.17892 0.00000 36.14278 35.13059 DYNA EXTERN> -176.59109 -1189.07009 0.00000 -150.97503 0.00000 DYNA PRESS> 0.00000 -56.45028 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 -997.24334 247.02446 -1244.26780 299.17777 DYNA PROP> 21.54905 -994.53353 254.24602 2.70982 406.28831 DYNA INTERN> 86.64738 101.51511 0.00000 35.76144 37.44065 DYNA EXTERN> -173.44759 -1178.27903 0.00000 -153.90577 0.00000 DYNA PRESS> 0.00000 -270.85887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24334 247.02446 -1244.26780 299.17777 DYNA PROP> 21.54905 -994.26277 254.24602 2.98058 406.28831 DYNA INTERN> 86.64738 101.51511 0.00000 35.76144 37.44065 DYNA EXTERN> -173.44759 -1178.27903 0.00000 -153.90577 0.00000 DYNA PRESS> 0.00000 -270.85887 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 -997.35793 262.69696 -1260.05489 318.15915 DYNA PROP> 20.98658 -994.49142 269.70007 2.86650 142.87914 DYNA INTERN> 76.80945 106.78334 0.00000 35.70186 28.27570 DYNA EXTERN> -171.54311 -1184.07622 0.00000 -152.00591 0.00000 DYNA PRESS> 0.00000 -95.25276 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 -997.39562 251.69921 -1249.09483 304.83949 DYNA PROP> 21.01008 -994.33709 258.66819 3.05853 -17.75645 DYNA INTERN> 78.76239 115.80474 0.00000 36.29351 33.30756 DYNA EXTERN> -178.68236 -1185.69074 0.00000 -148.88994 0.00000 DYNA PRESS> 0.00000 11.83763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.39562 251.69921 -1249.09483 304.83949 DYNA PROP> 21.01008 -994.14877 258.66819 3.24685 -17.75645 DYNA INTERN> 78.76239 115.80474 0.00000 36.29351 33.30756 DYNA EXTERN> -178.68236 -1185.69074 0.00000 -148.88994 0.00000 DYNA PRESS> 0.00000 11.83763 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 -996.45272 236.53330 -1232.98602 286.47165 DYNA PROP> 22.92126 -994.31204 244.48574 2.14068 629.50090 DYNA INTERN> 92.43002 124.14423 0.00000 28.18875 36.61658 DYNA EXTERN> -171.20959 -1196.98700 0.00000 -146.16900 0.00000 DYNA PRESS> 0.00000 -419.66727 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 -996.86163 240.02877 -1236.89040 290.70511 DYNA PROP> 22.22957 -994.42321 247.67959 2.43842 493.27713 DYNA INTERN> 82.44478 120.10947 0.00000 36.31091 32.58636 DYNA EXTERN> -177.00414 -1182.61219 0.00000 -148.72560 0.00000 DYNA PRESS> 0.00000 -328.85142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.95164 244.92328 -1241.87492 296.63298 AVER PROP> 21.98943 -994.46782 252.37745 2.48382 250.82747 AVER INTERN> 85.42753 110.42772 0.00000 36.15279 34.60069 AVER EXTERN> -174.66417 -1184.11458 0.00000 -149.70490 0.00000 AVER PRESS> 0.00000 -167.21831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1784.00000 0.39752 7.91979 8.17501 9.59186 FLUC PROP> 0.61876 0.11283 7.66682 0.41757 325.12160 FLUC INTERN> 6.32443 6.86311 0.00000 3.60140 4.28124 FLUC EXTERN> 6.23537 6.16164 0.00000 2.53549 0.00000 FLUC PRESS> 0.00000 216.74774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.83970849E-05 3.83970849E-05 E AT STEP 0 : -994.48704 -994.48704 CORR. COEFFICIENT : 9.82379817E-02 9.82379817E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86163 240.02877 -1236.89040 290.70511 DYNA PROP> 22.22957 -996.37379 247.67959 0.48784 493.27713 DYNA INTERN> 82.44478 120.10947 0.00000 36.31091 32.58636 DYNA EXTERN> -177.00414 -1182.61219 0.00000 -148.72560 0.00000 DYNA PRESS> 0.00000 -328.85142 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 -997.64690 241.99685 -1239.64375 293.08870 DYNA PROP> 20.85608 -994.32510 248.85520 3.32179 -35.76761 DYNA INTERN> 78.81493 112.07989 0.00000 40.45369 43.10301 DYNA EXTERN> -173.58520 -1192.49216 0.00000 -148.01791 0.00000 DYNA PRESS> 0.00000 23.84507 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 -996.86424 243.28433 -1240.14857 294.64800 DYNA PROP> 22.54786 -994.57566 251.03062 2.28858 133.59943 DYNA INTERN> 80.63271 105.86231 0.00000 42.91946 35.71445 DYNA EXTERN> -171.67492 -1184.25355 0.00000 -149.34903 0.00000 DYNA PRESS> 0.00000 -89.06629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86424 243.28433 -1240.14857 294.64800 DYNA PROP> 22.54786 -994.27763 251.03062 2.58661 133.59943 DYNA INTERN> 80.63271 105.86231 0.00000 42.91946 35.71445 DYNA EXTERN> -171.67492 -1184.25355 0.00000 -149.34903 0.00000 DYNA PRESS> 0.00000 -89.06629 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 -997.23620 246.89799 -1244.13420 299.02460 DYNA PROP> 22.11083 -994.60373 254.38325 2.63248 839.93327 DYNA INTERN> 90.02988 114.54349 0.00000 41.14075 28.28348 DYNA EXTERN> -165.75913 -1199.57574 0.00000 -152.79693 0.00000 DYNA PRESS> 0.00000 -559.95551 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 -996.75531 245.37911 -1242.13442 297.18504 DYNA PROP> 22.18592 -994.75436 252.97265 2.00095 679.57583 DYNA INTERN> 81.73610 118.70669 0.00000 32.55949 35.64483 DYNA EXTERN> -174.03415 -1178.75350 0.00000 -157.99388 0.00000 DYNA PRESS> 0.00000 -453.05055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.75531 245.37911 -1242.13442 297.18504 DYNA PROP> 22.18592 -994.78055 252.97265 1.97476 679.57583 DYNA INTERN> 81.73610 118.70669 0.00000 32.55949 35.64483 DYNA EXTERN> -174.03415 -1178.75350 0.00000 -157.99388 0.00000 DYNA PRESS> 0.00000 -453.05055 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 -997.00787 249.49494 -1246.50281 302.16984 DYNA PROP> 21.33289 -994.56600 256.84639 2.44186 237.31694 DYNA INTERN> 83.43801 109.76092 0.00000 36.25954 38.24696 DYNA EXTERN> -176.45454 -1181.78103 0.00000 -155.97267 0.00000 DYNA PRESS> 0.00000 -158.21129 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 -996.33109 243.34502 -1239.67611 294.72150 DYNA PROP> 22.71479 -994.54511 251.20537 1.78597 310.01364 DYNA INTERN> 92.21845 117.67104 0.00000 31.26735 39.52690 DYNA EXTERN> -180.72578 -1187.89590 0.00000 -151.73817 0.00000 DYNA PRESS> 0.00000 -206.67576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.33109 243.34502 -1239.67611 294.72150 DYNA PROP> 22.71479 -995.49061 251.20537 0.84048 310.01364 DYNA INTERN> 92.21845 117.67104 0.00000 31.26735 39.52690 DYNA EXTERN> -180.72578 -1187.89590 0.00000 -151.73817 0.00000 DYNA PRESS> 0.00000 -206.67576 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 -997.18105 258.06516 -1255.24620 312.54944 DYNA PROP> 20.86433 -994.31741 264.89040 2.86364 477.45235 DYNA INTERN> 80.39879 116.93577 0.00000 30.65646 41.13001 DYNA EXTERN> -184.44366 -1189.04561 0.00000 -150.87796 0.00000 DYNA PRESS> 0.00000 -318.30157 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 -996.97496 253.33499 -1250.30995 306.82061 DYNA PROP> 21.01549 -994.37453 260.28654 2.60044 599.82735 DYNA INTERN> 79.50205 115.75142 0.00000 38.67737 36.54802 DYNA EXTERN> -189.03041 -1179.68575 0.00000 -152.07264 0.00000 DYNA PRESS> 0.00000 -399.88490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97496 253.33499 -1250.30995 306.82061 DYNA PROP> 21.01549 -993.47479 260.28654 3.50017 599.82735 DYNA INTERN> 79.50205 115.75142 0.00000 38.67737 36.54802 DYNA EXTERN> -189.03041 -1179.68575 0.00000 -152.07264 0.00000 DYNA PRESS> 0.00000 -399.88490 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 -997.10988 249.28355 -1246.39342 301.91381 DYNA PROP> 21.19770 -994.33980 256.17178 2.77007 403.07359 DYNA INTERN> 75.85494 125.23525 0.00000 29.98909 35.97711 DYNA EXTERN> -174.13152 -1186.52863 0.00000 -152.78966 0.00000 DYNA PRESS> 0.00000 -268.71573 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 -996.25879 230.11818 -1226.37696 278.70213 DYNA PROP> 22.41677 -994.47612 237.75637 1.78267 169.33951 DYNA INTERN> 78.00305 115.39981 0.00000 35.19267 39.43951 DYNA EXTERN> -172.07791 -1169.57724 0.00000 -152.75686 0.00000 DYNA PRESS> 0.00000 -112.89301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.91673 245.46898 -1242.38571 297.29389 AVER PROP> 21.78132 -994.46269 252.82923 2.45404 262.26611 AVER INTERN> 82.93977 112.70712 0.00000 36.67409 35.12843 AVER EXTERN> -174.36093 -1183.77589 0.00000 -151.69831 0.00000 AVER PRESS> 0.00000 -174.84407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1786.00000 0.47434 8.48933 8.79360 10.28165 FLUC PROP> 0.80184 0.12346 8.21490 0.50175 260.81312 FLUC INTERN> 6.33869 6.86340 0.00000 4.45157 4.24422 FLUC EXTERN> 6.89583 7.11131 0.00000 3.10601 0.00000 FLUC PRESS> 0.00000 173.87541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50547101E-04 1.50547101E-04 E AT STEP 0 : -994.53804 -994.53804 CORR. COEFFICIENT : 0.35200092 0.35200092 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.25879 230.11818 -1226.37696 278.70213 DYNA PROP> 22.41677 -993.31246 237.75637 2.94633 169.33951 DYNA INTERN> 78.00305 115.39981 0.00000 35.19267 39.43951 DYNA EXTERN> -172.07791 -1169.57724 0.00000 -152.75686 0.00000 DYNA PRESS> 0.00000 -112.89301 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 -997.16917 250.49206 -1247.66123 303.37747 DYNA PROP> 20.77463 -994.37707 257.29806 2.79210 81.66735 DYNA INTERN> 80.00181 111.50591 0.00000 35.20144 35.49756 DYNA EXTERN> -178.57945 -1180.00550 0.00000 -151.28300 0.00000 DYNA PRESS> 0.00000 -54.44490 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 -996.66085 236.03291 -1232.69376 285.86561 DYNA PROP> 21.41343 -994.31850 243.17004 2.34235 -10.43620 DYNA INTERN> 76.18143 115.74029 0.00000 50.23593 42.71630 DYNA EXTERN> -168.46396 -1198.73637 0.00000 -150.36738 0.00000 DYNA PRESS> 0.00000 6.95747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.66085 236.03291 -1232.69376 285.86561 DYNA PROP> 21.41343 -991.14813 243.17004 5.51272 -10.43620 DYNA INTERN> 76.18143 115.74029 0.00000 50.23593 42.71630 DYNA EXTERN> -168.46396 -1198.73637 0.00000 -150.36738 0.00000 DYNA PRESS> 0.00000 6.95747 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 -997.10843 262.82729 -1259.93572 318.31699 DYNA PROP> 21.07016 -994.35934 269.49612 2.74909 372.18101 DYNA INTERN> 86.48975 105.34860 0.00000 32.98409 34.40149 DYNA EXTERN> -181.51753 -1189.46815 0.00000 -148.17397 0.00000 DYNA PRESS> 0.00000 -248.12067 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 -996.02030 233.02708 -1229.04738 282.22517 DYNA PROP> 22.14114 -994.35149 240.68022 1.66880 -179.07452 DYNA INTERN> 92.07678 116.96211 0.00000 36.89426 29.38402 DYNA EXTERN> -178.72162 -1176.56817 0.00000 -149.07475 0.00000 DYNA PRESS> 0.00000 119.38301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.02030 233.02708 -1229.04738 282.22517 DYNA PROP> 22.14114 -992.66930 240.68022 3.35100 -179.07452 DYNA INTERN> 92.07678 116.96211 0.00000 36.89426 29.38402 DYNA EXTERN> -178.72162 -1176.56817 0.00000 -149.07475 0.00000 DYNA PRESS> 0.00000 119.38301 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 -997.02610 234.81867 -1231.84477 284.39502 DYNA PROP> 20.90960 -994.33157 241.72813 2.69453 610.19014 DYNA INTERN> 80.56467 105.15815 0.00000 48.26775 37.66425 DYNA EXTERN> -164.85281 -1185.99569 0.00000 -152.65109 0.00000 DYNA PRESS> 0.00000 -406.79343 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 -996.44507 241.57235 -1238.01742 292.57457 DYNA PROP> 22.34907 -994.31410 249.01687 2.13097 726.35646 DYNA INTERN> 90.86619 100.26702 0.00000 44.06191 31.60224 DYNA EXTERN> -169.11216 -1184.98761 0.00000 -150.71501 0.00000 DYNA PRESS> 0.00000 -484.23764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893600 1787.20000 -996.44507 241.57235 -1238.01742 292.57457 DYNA PROP> 22.34907 -993.39414 249.01687 3.05093 726.35646 DYNA INTERN> 90.86619 100.26702 0.00000 44.06191 31.60224 DYNA EXTERN> -169.11216 -1184.98761 0.00000 -150.71501 0.00000 DYNA PRESS> 0.00000 -484.23764 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 -996.56550 234.96344 -1231.52894 284.57035 DYNA PROP> 22.03527 -994.40659 242.22463 2.15891 266.89232 DYNA INTERN> 83.44756 106.96527 0.00000 48.91426 35.65278 DYNA EXTERN> -166.93879 -1190.11546 0.00000 -149.45456 0.00000 DYNA PRESS> 0.00000 -177.92822 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 -996.90366 238.43417 -1235.33783 288.77385 DYNA PROP> 21.94535 -994.44258 245.70234 2.46108 -237.94699 DYNA INTERN> 87.55323 109.46262 0.00000 35.28479 32.31019 DYNA EXTERN> -160.34873 -1188.75196 0.00000 -150.84796 0.00000 DYNA PRESS> 0.00000 158.63133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90366 238.43417 -1235.33783 288.77385 DYNA PROP> 21.94535 -996.17291 245.70234 0.73074 -237.94699 DYNA INTERN> 87.55323 109.46262 0.00000 35.28479 32.31019 DYNA EXTERN> -160.34873 -1188.75196 0.00000 -150.84796 0.00000 DYNA PRESS> 0.00000 158.63133 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 -996.40569 245.44823 -1241.85393 297.26876 DYNA PROP> 21.88608 -994.45275 252.95313 1.95295 70.52105 DYNA INTERN> 82.34923 112.02773 0.00000 36.50727 32.48503 DYNA EXTERN> -170.16761 -1187.33371 0.00000 -147.72186 0.00000 DYNA PRESS> 0.00000 -47.01404 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 -997.34845 247.33983 -1244.68828 299.55972 DYNA PROP> 20.42965 -994.32515 253.99160 3.02331 156.34336 DYNA INTERN> 76.11955 106.72066 0.00000 41.59440 34.98929 DYNA EXTERN> -166.09323 -1189.89079 0.00000 -148.12816 0.00000 DYNA PRESS> 0.00000 -104.22891 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 1788.00000 -996.75445 244.45687 -1241.21132 296.06809 AVER PROP> 21.49703 -994.37349 251.59756 2.38096 248.22871 AVER INTERN> 80.72218 110.20577 0.00000 39.37765 34.86096 AVER EXTERN> -172.98961 -1183.22628 0.00000 -150.16200 0.00000 AVER PRESS> 0.00000 -165.48581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1788.00000 0.39053 8.37691 8.62162 10.14549 FLUC PROP> 0.67995 0.06469 8.12983 0.42169 271.44416 FLUC INTERN> 6.28950 7.17158 0.00000 5.65461 4.06218 FLUC EXTERN> 7.59682 7.01283 0.00000 1.73208 0.00000 FLUC PRESS> 0.00000 180.96277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.35092187E-05 -3.35092187E-05 E AT STEP 0 : -994.35672 -994.35672 CORR. COEFFICIENT : -0.14953493 -0.14953493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.34845 247.33983 -1244.68828 299.55972 DYNA PROP> 20.42965 -994.62003 253.99160 2.72842 156.34336 DYNA INTERN> 76.11955 106.72066 0.00000 41.59440 34.98929 DYNA EXTERN> -166.09323 -1189.89079 0.00000 -148.12816 0.00000 DYNA PRESS> 0.00000 -104.22891 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 -996.79972 252.62763 -1249.42734 305.96391 DYNA PROP> 21.21718 -994.45797 259.68419 2.34175 389.28534 DYNA INTERN> 80.07756 110.18365 0.00000 38.25018 31.13446 DYNA EXTERN> -174.55973 -1185.30539 0.00000 -149.20807 0.00000 DYNA PRESS> 0.00000 -259.52356 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 -997.12337 248.66584 -1245.78922 301.16569 DYNA PROP> 21.06346 -994.38076 255.40252 2.74261 168.25613 DYNA INTERN> 73.74475 105.15764 0.00000 45.23760 40.90286 DYNA EXTERN> -175.88999 -1189.41311 0.00000 -145.52897 0.00000 DYNA PRESS> 0.00000 -112.17075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.12337 248.66584 -1245.78922 301.16569 DYNA PROP> 21.06346 -994.02559 255.40252 3.09779 168.25613 DYNA INTERN> 73.74475 105.15764 0.00000 45.23760 40.90286 DYNA EXTERN> -175.88999 -1189.41311 0.00000 -145.52897 0.00000 DYNA PRESS> 0.00000 -112.17075 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 -997.20717 265.85953 -1263.06670 321.98941 DYNA PROP> 20.23491 -994.46197 272.31492 2.74520 -37.48010 DYNA INTERN> 72.01470 104.89336 0.00000 36.19644 32.50729 DYNA EXTERN> -176.26763 -1184.94159 0.00000 -147.46927 0.00000 DYNA PRESS> 0.00000 24.98673 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 -996.30863 238.28828 -1234.59691 288.59715 DYNA PROP> 22.22843 -994.36302 245.63582 1.94560 546.29435 DYNA INTERN> 91.65870 112.99990 0.00000 39.28550 33.65786 DYNA EXTERN> -183.71661 -1183.42101 0.00000 -145.06125 0.00000 DYNA PRESS> 0.00000 -364.19623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.30863 238.28828 -1234.59691 288.59715 DYNA PROP> 22.22843 -992.50703 245.63582 3.80160 546.29435 DYNA INTERN> 91.65870 112.99990 0.00000 39.28550 33.65786 DYNA EXTERN> -183.71661 -1183.42101 0.00000 -145.06125 0.00000 DYNA PRESS> 0.00000 -364.19623 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 -997.16339 267.72318 -1264.88657 324.24653 DYNA PROP> 20.27289 -994.34011 274.19809 2.82328 514.40161 DYNA INTERN> 77.15606 103.33051 0.00000 30.80481 32.33540 DYNA EXTERN> -173.32744 -1186.67210 0.00000 -148.51381 0.00000 DYNA PRESS> 0.00000 -342.93441 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 -995.92589 225.55776 -1221.48365 273.17889 DYNA PROP> 22.60425 -994.44752 233.36475 1.47838 146.34315 DYNA INTERN> 86.23801 123.30022 0.00000 43.40216 33.74808 DYNA EXTERN> -162.66858 -1195.47484 0.00000 -150.02871 0.00000 DYNA PRESS> 0.00000 -97.56210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.92589 225.55776 -1221.48365 273.17889 DYNA PROP> 22.60425 -993.61690 233.36475 2.30899 146.34315 DYNA INTERN> 86.23801 123.30022 0.00000 43.40216 33.74808 DYNA EXTERN> -162.66858 -1195.47484 0.00000 -150.02871 0.00000 DYNA PRESS> 0.00000 -97.56210 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 -996.72524 232.02658 -1228.75183 281.01345 DYNA PROP> 20.72334 -994.37315 238.81925 2.35210 211.15702 DYNA INTERN> 80.50947 113.41820 0.00000 45.88326 32.88364 DYNA EXTERN> -167.77225 -1182.34643 0.00000 -151.32771 0.00000 DYNA PRESS> 0.00000 -140.77135 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 -996.44443 228.55723 -1225.00166 276.81163 DYNA PROP> 20.89014 -994.45136 235.68324 1.99307 378.13036 DYNA INTERN> 75.45218 131.58102 0.00000 40.50542 42.48650 DYNA EXTERN> -185.46209 -1176.73124 0.00000 -152.83345 0.00000 DYNA PRESS> 0.00000 -252.08690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.44443 228.55723 -1225.00166 276.81163 DYNA PROP> 20.89014 -992.73419 235.68324 3.71023 378.13036 DYNA INTERN> 75.45218 131.58102 0.00000 40.50542 42.48650 DYNA EXTERN> -185.46209 -1176.73124 0.00000 -152.83345 0.00000 DYNA PRESS> 0.00000 -252.08690 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 -996.98853 256.18052 -1253.16904 310.26691 DYNA PROP> 20.49456 -994.20715 262.74379 2.78137 -57.50752 DYNA INTERN> 71.24679 112.01565 0.00000 39.20298 38.78917 DYNA EXTERN> -182.13149 -1184.21016 0.00000 -148.08198 0.00000 DYNA PRESS> 0.00000 38.33834 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 -995.92263 239.72290 -1235.64553 290.33466 DYNA PROP> 21.86462 -994.34620 247.25245 1.57643 389.93540 DYNA INTERN> 85.31465 115.26623 0.00000 38.37201 40.20777 DYNA EXTERN> -177.08767 -1191.87128 0.00000 -145.84724 0.00000 DYNA PRESS> 0.00000 -259.95693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.71056 244.70814 -1241.41870 296.37241 AVER PROP> 21.17039 -994.38377 251.69281 2.32679 248.47180 AVER INTERN> 79.71918 110.97213 0.00000 41.04873 36.11964 AVER EXTERN> -175.19189 -1185.23641 0.00000 -148.85010 0.00000 AVER PRESS> 0.00000 -165.64787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1790.00000 0.41134 8.97837 9.22017 10.87394 FLUC PROP> 0.69494 0.07450 8.74439 0.44381 269.59395 FLUC INTERN> 6.34913 7.37202 0.00000 4.88249 4.50260 FLUC EXTERN> 7.32008 6.50870 0.00000 2.41421 0.00000 FLUC PRESS> 0.00000 179.72930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53756983E-04 1.53756983E-04 E AT STEP 0 : -994.46072 -994.46072 CORR. COEFFICIENT : 0.59577184 0.59577184 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.92263 239.72290 -1235.64553 290.33466 DYNA PROP> 21.86462 -994.89112 247.25245 1.03151 389.93540 DYNA INTERN> 85.31465 115.26623 0.00000 38.37201 40.20777 DYNA EXTERN> -177.08767 -1191.87128 0.00000 -145.84724 0.00000 DYNA PRESS> 0.00000 -259.95693 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 -996.84079 240.15592 -1236.99671 290.85911 DYNA PROP> 20.67772 -994.36130 246.91454 2.47949 381.26870 DYNA INTERN> 86.92232 113.52965 0.00000 39.15357 34.82461 DYNA EXTERN> -182.34636 -1180.54292 0.00000 -148.53758 0.00000 DYNA PRESS> 0.00000 -254.17913 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 -996.68991 251.06733 -1247.75724 304.07419 DYNA PROP> 20.97531 -994.35336 257.79635 2.33655 372.97997 DYNA INTERN> 77.66934 108.89310 0.00000 42.19013 41.72336 DYNA EXTERN> -192.38693 -1179.25739 0.00000 -146.58884 0.00000 DYNA PRESS> 0.00000 -248.65332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.68991 251.06733 -1247.75724 304.07419 DYNA PROP> 20.97531 -997.23690 257.79635 -0.54699 372.97997 DYNA INTERN> 77.66934 108.89310 0.00000 42.19013 41.72336 DYNA EXTERN> -192.38693 -1179.25739 0.00000 -146.58884 0.00000 DYNA PRESS> 0.00000 -248.65332 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 -997.06257 240.41386 -1237.47643 291.17150 DYNA PROP> 20.31606 -994.28403 246.75093 2.77853 -4.53526 DYNA INTERN> 71.33396 127.89631 0.00000 35.23777 35.68612 DYNA EXTERN> -177.94754 -1182.45060 0.00000 -147.23245 0.00000 DYNA PRESS> 0.00000 3.02350 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 -996.86408 247.04903 -1243.91311 299.20753 DYNA PROP> 20.99499 -994.33408 253.66562 2.53000 390.52439 DYNA INTERN> 86.98151 100.73449 0.00000 42.32442 37.19135 DYNA EXTERN> -182.29526 -1178.53550 0.00000 -150.31412 0.00000 DYNA PRESS> 0.00000 -260.34960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86408 247.04903 -1243.91311 299.20753 DYNA PROP> 20.99499 -997.28613 253.66562 -0.42206 390.52439 DYNA INTERN> 86.98151 100.73449 0.00000 42.32442 37.19135 DYNA EXTERN> -182.29526 -1178.53550 0.00000 -150.31412 0.00000 DYNA PRESS> 0.00000 -260.34960 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 -996.56534 258.04905 -1254.61439 312.52994 DYNA PROP> 21.40902 -994.36841 265.14458 2.19693 613.09618 DYNA INTERN> 80.94593 101.80393 0.00000 40.75392 31.34671 DYNA EXTERN> -186.45816 -1173.73932 0.00000 -149.26739 0.00000 DYNA PRESS> 0.00000 -408.73078 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 -997.15904 258.09220 -1255.25124 312.58220 DYNA PROP> 20.22145 -994.09341 264.35896 3.06562 85.92690 DYNA INTERN> 77.17987 110.04429 0.00000 35.29031 29.86965 DYNA EXTERN> -175.61149 -1185.25016 0.00000 -146.77371 0.00000 DYNA PRESS> 0.00000 -57.28460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.15904 258.09220 -1255.25124 312.58220 DYNA PROP> 20.22145 -990.64288 264.35896 6.51616 85.92690 DYNA INTERN> 77.17987 110.04429 0.00000 35.29031 29.86965 DYNA EXTERN> -175.61149 -1185.25016 0.00000 -146.77371 0.00000 DYNA PRESS> 0.00000 -57.28460 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 -996.37393 244.66803 -1241.04196 296.32384 DYNA PROP> 21.34411 -994.27630 251.78543 2.09763 592.48223 DYNA INTERN> 81.53911 119.27679 0.00000 44.16013 28.01225 DYNA EXTERN> -188.37134 -1177.09449 0.00000 -148.56441 0.00000 DYNA PRESS> 0.00000 -394.98815 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 -996.34810 241.69166 -1238.03976 292.71908 DYNA PROP> 21.63707 -994.17259 248.72497 2.17551 168.55874 DYNA INTERN> 84.75747 116.50778 0.00000 35.75773 37.60168 DYNA EXTERN> -177.53070 -1191.63021 0.00000 -143.50351 0.00000 DYNA PRESS> 0.00000 -112.37249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.34810 241.69166 -1238.03976 292.71908 DYNA PROP> 21.63707 -993.28129 248.72497 3.06680 168.55874 DYNA INTERN> 84.75747 116.50778 0.00000 35.75773 37.60168 DYNA EXTERN> -177.53070 -1191.63021 0.00000 -143.50351 0.00000 DYNA PRESS> 0.00000 -112.37249 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 -996.44969 242.48883 -1238.93852 293.68455 DYNA PROP> 21.47210 -994.41946 249.49647 2.03022 477.69404 DYNA INTERN> 81.63519 112.15739 0.00000 38.79793 44.16638 DYNA EXTERN> -182.91922 -1182.37154 0.00000 -150.40464 0.00000 DYNA PRESS> 0.00000 -318.46270 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 -996.87451 239.13517 -1236.00968 289.62285 DYNA PROP> 20.67029 -994.36403 245.96912 2.51049 250.40883 DYNA INTERN> 70.34062 122.29742 0.00000 38.63667 39.53047 DYNA EXTERN> -172.15524 -1183.11138 0.00000 -151.54824 0.00000 DYNA PRESS> 0.00000 -166.93922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.60080 244.53688 -1241.13768 296.16500 AVER PROP> 21.05461 -994.30399 251.42536 2.29681 250.98739 AVER INTERN> 80.40417 111.70581 0.00000 39.89034 36.62312 AVER EXTERN> -178.74807 -1183.08609 0.00000 -147.92697 0.00000 AVER PRESS> 0.00000 -167.32493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1792.00000 0.38452 8.65940 8.91270 10.48762 FLUC PROP> 0.64038 0.07368 8.41115 0.41360 251.56262 FLUC INTERN> 6.19132 6.97110 0.00000 4.13483 4.29228 FLUC EXTERN> 7.08439 6.50726 0.00000 2.11096 0.00000 FLUC PRESS> 0.00000 167.70841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.27279390E-08 -2.27279390E-08 E AT STEP 0 : -994.30397 -994.30397 CORR. COEFFICIENT : -8.90459159E-05 -8.90459159E-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> 896000 1792.00000 -996.87451 239.13517 -1236.00968 289.62285 DYNA PROP> 20.67029 -995.77194 245.96912 1.10258 250.40883 DYNA INTERN> 70.34062 122.29742 0.00000 38.63667 39.53047 DYNA EXTERN> -172.15524 -1183.11138 0.00000 -151.54824 0.00000 DYNA PRESS> 0.00000 -166.93922 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 -996.46470 241.23342 -1237.69813 292.16409 DYNA PROP> 21.64813 -994.47494 248.37600 1.98976 254.88053 DYNA INTERN> 79.78956 111.94701 0.00000 41.80758 35.08502 DYNA EXTERN> -168.97274 -1185.91688 0.00000 -151.43766 0.00000 DYNA PRESS> 0.00000 -169.92035 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 -996.38874 239.39938 -1235.78812 289.94284 DYNA PROP> 21.67221 -994.47895 246.56180 1.90979 -194.71498 DYNA INTERN> 88.63552 107.97743 0.00000 41.54525 42.13465 DYNA EXTERN> -177.04373 -1188.47319 0.00000 -150.56404 0.00000 DYNA PRESS> 0.00000 129.80998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.38874 239.39938 -1235.78812 289.94284 DYNA PROP> 21.67221 -993.87528 246.56180 2.51346 -194.71498 DYNA INTERN> 88.63552 107.97743 0.00000 41.54525 42.13465 DYNA EXTERN> -177.04373 -1188.47319 0.00000 -150.56404 0.00000 DYNA PRESS> 0.00000 129.80998 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 -995.93605 244.59518 -1240.53123 296.23560 DYNA PROP> 21.91820 -994.25213 251.90499 1.68392 -12.63038 DYNA INTERN> 83.69054 99.13949 0.00000 38.59177 32.88462 DYNA EXTERN> -173.42204 -1173.04101 0.00000 -148.37459 0.00000 DYNA PRESS> 0.00000 8.42025 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 -997.16620 252.43566 -1249.60186 305.73141 DYNA PROP> 20.13622 -994.06572 258.51003 3.10048 109.64438 DYNA INTERN> 74.40574 109.47252 0.00000 38.97367 34.21420 DYNA EXTERN> -174.08235 -1186.30135 0.00000 -146.28428 0.00000 DYNA PRESS> 0.00000 -73.09625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16620 252.43566 -1249.60186 305.73141 DYNA PROP> 20.13622 -995.55066 258.51003 1.61553 109.64438 DYNA INTERN> 74.40574 109.47252 0.00000 38.97367 34.21420 DYNA EXTERN> -174.08235 -1186.30135 0.00000 -146.28428 0.00000 DYNA PRESS> 0.00000 -73.09625 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 -996.52170 252.32457 -1248.84627 305.59687 DYNA PROP> 20.99439 -994.16260 259.00830 2.35910 236.17424 DYNA INTERN> 75.08286 105.87316 0.00000 36.08776 38.26361 DYNA EXTERN> -176.64803 -1181.16223 0.00000 -146.34341 0.00000 DYNA PRESS> 0.00000 -157.44950 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 -996.88766 249.09499 -1245.98265 301.68544 DYNA PROP> 20.57676 -994.18851 255.55781 2.69915 198.66022 DYNA INTERN> 71.77785 122.15831 0.00000 35.39986 39.45801 DYNA EXTERN> -184.74546 -1183.79578 0.00000 -146.23545 0.00000 DYNA PRESS> 0.00000 -132.44015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.88766 249.09499 -1245.98265 301.68544 DYNA PROP> 20.57676 -995.88433 255.55781 1.00333 198.66022 DYNA INTERN> 71.77785 122.15831 0.00000 35.39986 39.45801 DYNA EXTERN> -184.74546 -1183.79578 0.00000 -146.23545 0.00000 DYNA PRESS> 0.00000 -132.44015 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 -996.91571 253.66204 -1250.57775 307.21671 DYNA PROP> 20.63611 -994.20549 260.12087 2.71022 119.79117 DYNA INTERN> 75.54219 111.38711 0.00000 44.77527 32.54410 DYNA EXTERN> -197.27175 -1169.30295 0.00000 -148.25173 0.00000 DYNA PRESS> 0.00000 -79.86078 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 -996.39691 234.23752 -1230.63443 283.69117 DYNA PROP> 21.58652 -994.30593 241.17539 2.09098 66.33390 DYNA INTERN> 88.40689 122.41795 0.00000 40.61693 30.87608 DYNA EXTERN> -183.69141 -1185.63365 0.00000 -143.62722 0.00000 DYNA PRESS> 0.00000 -44.22260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.39691 234.23752 -1230.63443 283.69117 DYNA PROP> 21.58652 -993.93425 241.17539 2.46266 66.33390 DYNA INTERN> 88.40689 122.41795 0.00000 40.61693 30.87608 DYNA EXTERN> -183.69141 -1185.63365 0.00000 -143.62722 0.00000 DYNA PRESS> 0.00000 -44.22260 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 -996.77198 242.97353 -1239.74551 294.27159 DYNA PROP> 21.63564 -994.32631 249.77652 2.44567 29.07088 DYNA INTERN> 86.54880 109.84050 0.00000 42.45559 29.73741 DYNA EXTERN> -178.04631 -1183.82572 0.00000 -146.45579 0.00000 DYNA PRESS> 0.00000 -19.38059 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 -996.28989 234.51982 -1230.80972 284.03308 DYNA PROP> 22.47214 -994.36300 241.92666 1.92690 822.50345 DYNA INTERN> 93.39897 105.27307 0.00000 48.46043 34.31652 DYNA EXTERN> -175.84754 -1189.56350 0.00000 -146.84767 0.00000 DYNA PRESS> 0.00000 -548.33564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.57379 244.84084 -1241.41463 296.53313 AVER PROP> 21.20681 -994.29211 251.68494 2.28168 249.37785 AVER INTERN> 80.89088 111.81621 0.00000 38.04790 36.26672 AVER EXTERN> -179.14369 -1181.28434 0.00000 -148.00831 0.00000 AVER PRESS> 0.00000 -166.25190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1794.00000 0.34536 8.50229 8.69573 10.29735 FLUC PROP> 0.56436 0.10300 8.29056 0.35635 295.58355 FLUC INTERN> 6.08086 7.08170 0.00000 4.19982 4.25551 FLUC EXTERN> 8.41045 6.90915 0.00000 2.20450 0.00000 FLUC PRESS> 0.00000 197.05570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.98320350E-05 8.98320350E-05 E AT STEP 0 : -994.33708 -994.33708 CORR. COEFFICIENT : 0.25177365 0.25177365 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.28989 234.51982 -1230.80972 284.03308 DYNA PROP> 22.47214 -992.90176 241.92666 3.38813 822.50345 DYNA INTERN> 93.39897 105.27307 0.00000 48.46043 34.31652 DYNA EXTERN> -175.84754 -1189.56350 0.00000 -146.84767 0.00000 DYNA PRESS> 0.00000 -548.33564 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 -996.85459 235.86243 -1232.71703 285.65915 DYNA PROP> 20.73338 -994.14774 242.45315 2.70685 166.41741 DYNA INTERN> 72.70161 115.72559 0.00000 44.61235 40.90399 DYNA EXTERN> -183.04712 -1175.84289 0.00000 -147.77055 0.00000 DYNA PRESS> 0.00000 -110.94494 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 -996.36600 241.60483 -1237.97083 292.61391 DYNA PROP> 21.51473 -994.25296 248.67065 2.11305 139.92525 DYNA INTERN> 69.29065 114.77269 0.00000 39.47183 40.76470 DYNA EXTERN> -176.72718 -1176.27222 0.00000 -149.27131 0.00000 DYNA PRESS> 0.00000 -93.28350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.36600 241.60483 -1237.97083 292.61391 DYNA PROP> 21.51473 -993.30431 248.67065 3.06169 139.92525 DYNA INTERN> 69.29065 114.77269 0.00000 39.47183 40.76470 DYNA EXTERN> -176.72718 -1176.27222 0.00000 -149.27131 0.00000 DYNA PRESS> 0.00000 -93.28350 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 -996.87258 245.84260 -1242.71519 297.74639 DYNA PROP> 20.69333 -994.24023 252.45096 2.63235 305.95019 DYNA INTERN> 73.62854 119.08924 0.00000 32.19134 32.68376 DYNA EXTERN> -183.36934 -1169.75736 0.00000 -147.18137 0.00000 DYNA PRESS> 0.00000 -203.96680 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 -995.88162 242.72091 -1238.60253 293.96563 DYNA PROP> 22.66370 -994.26002 250.53576 1.62159 -77.70070 DYNA INTERN> 85.29763 108.98608 0.00000 34.10223 36.46894 DYNA EXTERN> -165.79255 -1189.06272 0.00000 -148.60214 0.00000 DYNA PRESS> 0.00000 51.80047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.88162 242.72091 -1238.60253 293.96563 DYNA PROP> 22.66370 -995.90834 250.53576 -0.02673 -77.70070 DYNA INTERN> 85.29763 108.98608 0.00000 34.10223 36.46894 DYNA EXTERN> -165.79255 -1189.06272 0.00000 -148.60214 0.00000 DYNA PRESS> 0.00000 51.80047 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 -996.44208 239.91202 -1236.35410 290.56370 DYNA PROP> 21.31755 -994.19419 246.93164 2.24789 282.71028 DYNA INTERN> 81.11549 115.48009 0.00000 31.29858 36.84618 DYNA EXTERN> -180.81081 -1167.19996 0.00000 -153.08367 0.00000 DYNA PRESS> 0.00000 -188.47352 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 -996.45205 237.48836 -1233.94041 287.62835 DYNA PROP> 21.43531 -994.25851 244.69815 2.19354 -214.08042 DYNA INTERN> 83.76212 123.02450 0.00000 32.86393 40.79009 DYNA EXTERN> -174.48766 -1189.53879 0.00000 -150.35460 0.00000 DYNA PRESS> 0.00000 142.72028 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> 897600 1795.20000 -996.45205 237.48836 -1233.94041 287.62835 DYNA PROP> 21.43531 -994.37777 244.69815 2.07427 -214.08042 DYNA INTERN> 83.76212 123.02450 0.00000 32.86393 40.79009 DYNA EXTERN> -174.48766 -1189.53879 0.00000 -150.35460 0.00000 DYNA PRESS> 0.00000 142.72028 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 -996.88004 244.45558 -1241.33562 296.06653 DYNA PROP> 20.88020 -994.28574 250.99222 2.59430 148.34444 DYNA INTERN> 85.83292 102.75209 0.00000 40.97037 33.11946 DYNA EXTERN> -186.03349 -1170.74286 0.00000 -147.23411 0.00000 DYNA PRESS> 0.00000 -98.89629 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 -996.91364 244.33407 -1241.24771 295.91937 DYNA PROP> 20.50627 -994.18162 250.66094 2.73202 907.61437 DYNA INTERN> 85.77977 105.00024 0.00000 43.93174 31.01336 DYNA EXTERN> -200.44870 -1161.87894 0.00000 -144.64517 0.00000 DYNA PRESS> 0.00000 -605.07625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.91364 244.33407 -1241.24771 295.91937 DYNA PROP> 20.50627 -994.26033 250.66094 2.65330 907.61437 DYNA INTERN> 85.77977 105.00024 0.00000 43.93174 31.01336 DYNA EXTERN> -200.44870 -1161.87894 0.00000 -144.64517 0.00000 DYNA PRESS> 0.00000 -605.07625 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 -996.30065 253.68225 -1249.98289 307.24119 DYNA PROP> 21.67258 -994.18698 260.62224 2.11367 107.38495 DYNA INTERN> 80.91410 103.96460 0.00000 44.67259 33.98869 DYNA EXTERN> -179.18707 -1189.35423 0.00000 -144.98156 0.00000 DYNA PRESS> 0.00000 -71.58996 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 -996.93327 256.79877 -1253.73204 311.01569 DYNA PROP> 20.56109 -994.16528 262.99322 2.76800 -77.10866 DYNA INTERN> 72.59786 116.87273 0.00000 34.82261 32.40196 DYNA EXTERN> -181.89044 -1182.68417 0.00000 -145.85260 0.00000 DYNA PRESS> 0.00000 51.40577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.52643 245.81795 -1242.34438 297.71654 AVER PROP> 21.19228 -994.22457 252.72243 2.30187 239.94661 AVER INTERN> 79.23824 111.18638 0.00000 38.10760 36.30400 AVER EXTERN> -180.15369 -1179.00546 0.00000 -148.02146 0.00000 AVER PRESS> 0.00000 -159.96440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1796.00000 0.40031 8.60509 8.84579 10.42185 FLUC PROP> 0.66860 0.05992 8.36821 0.43478 275.45135 FLUC INTERN> 6.00949 7.56060 0.00000 4.98711 4.12797 FLUC EXTERN> 7.44380 7.95999 0.00000 2.58336 0.00000 FLUC PRESS> 0.00000 183.63423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.10722670E-05 5.10722670E-05 E AT STEP 0 : -994.25013 -994.25013 CORR. COEFFICIENT : 0.24606175 0.24606175 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93327 256.79877 -1253.73204 311.01569 DYNA PROP> 20.56109 -994.67996 262.99322 2.25332 -77.10866 DYNA INTERN> 72.59786 116.87273 0.00000 34.82261 32.40196 DYNA EXTERN> -181.89044 -1182.68417 0.00000 -145.85260 0.00000 DYNA PRESS> 0.00000 51.40577 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 -996.35432 244.44861 -1240.80292 296.05808 DYNA PROP> 21.42715 -994.25590 251.34710 2.09842 476.86956 DYNA INTERN> 73.90454 117.11643 0.00000 45.24018 35.75546 DYNA EXTERN> -181.59224 -1181.69549 0.00000 -149.53181 0.00000 DYNA PRESS> 0.00000 -317.91304 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 -996.31476 244.81268 -1241.12744 296.49902 DYNA PROP> 21.82801 -994.33575 251.83331 1.97901 384.30630 DYNA INTERN> 83.35498 107.73003 0.00000 35.81393 38.98672 DYNA EXTERN> -171.61277 -1182.25737 0.00000 -153.14296 0.00000 DYNA PRESS> 0.00000 -256.20420 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> 898200 1796.40000 -996.31476 244.81268 -1241.12744 296.49902 DYNA PROP> 21.82801 -995.04697 251.83331 1.26779 384.30630 DYNA INTERN> 83.35498 107.73003 0.00000 35.81393 38.98672 DYNA EXTERN> -171.61277 -1182.25737 0.00000 -153.14296 0.00000 DYNA PRESS> 0.00000 -256.20420 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 -996.31221 244.25358 -1240.56579 295.82188 DYNA PROP> 21.44259 -994.31917 251.21907 1.99304 11.92195 DYNA INTERN> 78.75256 109.91005 0.00000 42.52429 32.32283 DYNA EXTERN> -181.67177 -1173.13860 0.00000 -149.26515 0.00000 DYNA PRESS> 0.00000 -7.94796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898300 UPDECI: Nonbond update at step 898320 UPDECI: Nonbond update at step 898340 UPDECI: Nonbond update at step 898360 UPDECI: Nonbond update at step 898380 DYNA> 898400 1796.80000 -996.49461 243.45797 -1239.95258 294.85830 DYNA PROP> 21.01407 -994.24779 250.29166 2.24682 -277.41108 DYNA INTERN> 78.90368 114.05984 0.00000 43.07041 31.36760 DYNA EXTERN> -174.27610 -1187.52826 0.00000 -145.54975 0.00000 DYNA PRESS> 0.00000 184.94072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.49461 243.45797 -1239.95258 294.85830 DYNA PROP> 21.01407 -994.17011 250.29166 2.32450 -277.41108 DYNA INTERN> 78.90368 114.05984 0.00000 43.07041 31.36760 DYNA EXTERN> -174.27610 -1187.52826 0.00000 -145.54975 0.00000 DYNA PRESS> 0.00000 184.94072 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 -996.46956 243.67372 -1240.14328 295.11959 DYNA PROP> 21.30317 -994.16107 250.41646 2.30849 281.52204 DYNA INTERN> 83.05294 115.69694 0.00000 42.32976 35.33427 DYNA EXTERN> -182.56349 -1186.50996 0.00000 -147.48373 0.00000 DYNA PRESS> 0.00000 -187.68136 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 -996.72684 258.19719 -1254.92403 312.70935 DYNA PROP> 20.40990 -994.01378 264.53419 2.71306 487.61925 DYNA INTERN> 75.73870 107.77233 0.00000 36.02938 32.62708 DYNA EXTERN> -176.00550 -1187.66329 0.00000 -143.42273 0.00000 DYNA PRESS> 0.00000 -325.07950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72684 258.19719 -1254.92403 312.70935 DYNA PROP> 20.40990 -995.16798 264.53419 1.55886 487.61925 DYNA INTERN> 75.73870 107.77233 0.00000 36.02938 32.62708 DYNA EXTERN> -176.00550 -1187.66329 0.00000 -143.42273 0.00000 DYNA PRESS> 0.00000 -325.07950 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 -996.06679 252.17094 -1248.23773 305.41080 DYNA PROP> 20.86700 -994.12351 259.09726 1.94328 877.22114 DYNA INTERN> 89.46961 102.12127 0.00000 34.95948 39.55619 DYNA EXTERN> -197.00384 -1173.41745 0.00000 -143.92299 0.00000 DYNA PRESS> 0.00000 -584.81410 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 -995.94959 219.97536 -1215.92495 266.41790 DYNA PROP> 21.36068 -994.20412 226.93531 1.74547 -417.01582 DYNA INTERN> 78.03566 122.87704 0.00000 41.75874 40.86779 DYNA EXTERN> -179.17422 -1177.90277 0.00000 -142.38719 0.00000 DYNA PRESS> 0.00000 278.01055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.94959 219.97536 -1215.92495 266.41790 DYNA PROP> 21.36068 -992.93816 226.93531 3.01143 -417.01582 DYNA INTERN> 78.03566 122.87704 0.00000 41.75874 40.86779 DYNA EXTERN> -179.17422 -1177.90277 0.00000 -142.38719 0.00000 DYNA PRESS> 0.00000 278.01055 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 -995.91272 238.85857 -1234.77128 289.28784 DYNA PROP> 21.44455 -994.23811 245.90672 1.67460 588.06203 DYNA INTERN> 85.69666 115.68952 0.00000 40.50849 37.73125 DYNA EXTERN> -189.96972 -1178.24771 0.00000 -146.17978 0.00000 DYNA PRESS> 0.00000 -392.04135 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 -997.06638 256.34364 -1253.41002 310.46448 DYNA PROP> 20.16164 -994.26385 262.59032 2.80253 -238.05620 DYNA INTERN> 77.30480 112.85773 0.00000 35.59624 35.05220 DYNA EXTERN> -180.60327 -1187.00408 0.00000 -146.61365 0.00000 DYNA PRESS> 0.00000 158.70414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.45122 245.12277 -1241.57399 296.87458 AVER PROP> 20.85846 -994.21300 251.83695 2.23822 267.43089 AVER INTERN> 77.72952 111.74199 0.00000 40.44204 36.93007 AVER EXTERN> -179.84535 -1182.12059 0.00000 -146.45167 0.00000 AVER PRESS> 0.00000 -178.28726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1798.00000 0.37583 8.52884 8.74099 10.32950 FLUC PROP> 0.63895 0.09591 8.31129 0.39548 301.27250 FLUC INTERN> 5.82248 6.78710 0.00000 4.14717 4.28582 FLUC EXTERN> 7.37888 7.49698 0.00000 3.43331 0.00000 FLUC PRESS> 0.00000 200.84833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08481832E-04 1.08481832E-04 E AT STEP 0 : -994.26729 -994.26729 CORR. COEFFICIENT : 0.32649744 0.32649744 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.06638 256.34364 -1253.41002 310.46448 DYNA PROP> 20.16164 -994.38553 262.59032 2.68084 -238.05620 DYNA INTERN> 77.30480 112.85773 0.00000 35.59624 35.05220 DYNA EXTERN> -180.60327 -1187.00408 0.00000 -146.61365 0.00000 DYNA PRESS> 0.00000 158.70414 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 -997.18472 254.16561 -1251.35033 307.82660 DYNA PROP> 19.62370 -994.23207 260.22106 2.95266 -30.31683 DYNA INTERN> 67.10559 112.53078 0.00000 39.14292 39.12662 DYNA EXTERN> -177.05010 -1185.44359 0.00000 -146.76254 0.00000 DYNA PRESS> 0.00000 20.21122 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 -996.14931 235.58096 -1231.73027 285.31824 DYNA PROP> 21.31530 -994.29747 242.54240 1.85184 615.21460 DYNA INTERN> 87.85747 103.86179 0.00000 46.23290 38.55318 DYNA EXTERN> -178.97638 -1182.80751 0.00000 -146.45171 0.00000 DYNA PRESS> 0.00000 -410.14307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.14931 235.58096 -1231.73027 285.31824 DYNA PROP> 21.31530 -994.56763 242.54240 1.58168 615.21460 DYNA INTERN> 87.85747 103.86179 0.00000 46.23290 38.55318 DYNA EXTERN> -178.97638 -1182.80751 0.00000 -146.45171 0.00000 DYNA PRESS> 0.00000 -410.14307 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 -995.98403 228.55710 -1224.54113 276.81146 DYNA PROP> 21.49969 -994.17917 235.67492 1.80486 40.08230 DYNA INTERN> 79.81885 113.97316 0.00000 38.88407 40.74353 DYNA EXTERN> -172.97031 -1179.08350 0.00000 -145.90693 0.00000 DYNA PRESS> 0.00000 -26.72153 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 -997.18629 250.41546 -1247.60176 303.28470 DYNA PROP> 19.82221 -994.14443 256.45955 3.04186 795.98070 DYNA INTERN> 73.77446 110.10276 0.00000 44.73277 37.40509 DYNA EXTERN> -192.45565 -1170.95386 0.00000 -150.20733 0.00000 DYNA PRESS> 0.00000 -530.65380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.18629 250.41546 -1247.60176 303.28470 DYNA PROP> 19.82221 -992.74274 256.45955 4.44356 795.98070 DYNA INTERN> 73.77446 110.10276 0.00000 44.73277 37.40509 DYNA EXTERN> -192.45565 -1170.95386 0.00000 -150.20733 0.00000 DYNA PRESS> 0.00000 -530.65380 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 -995.97269 234.76349 -1230.73618 284.32819 DYNA PROP> 21.38426 -994.22504 241.88172 1.74765 57.47701 DYNA INTERN> 76.93948 114.53693 0.00000 42.89092 36.74943 DYNA EXTERN> -181.77489 -1171.09929 0.00000 -148.97875 0.00000 DYNA PRESS> 0.00000 -38.31801 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 -996.61422 247.05809 -1243.67232 299.21850 DYNA PROP> 20.57645 -994.11051 253.63600 2.50371 -424.55110 DYNA INTERN> 68.00552 106.06516 0.00000 35.01142 42.95609 DYNA EXTERN> -173.80046 -1176.17578 0.00000 -145.73426 0.00000 DYNA PRESS> 0.00000 283.03407 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> 899600 1799.20000 -996.61422 247.05809 -1243.67232 299.21850 DYNA PROP> 20.57645 -993.57382 253.63600 3.04040 -424.55110 DYNA INTERN> 68.00552 106.06516 0.00000 35.01142 42.95609 DYNA EXTERN> -173.80046 -1176.17578 0.00000 -145.73426 0.00000 DYNA PRESS> 0.00000 283.03407 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 -995.89343 244.82271 -1240.71614 296.51117 DYNA PROP> 21.83718 -994.22960 252.17182 1.66383 171.18478 DYNA INTERN> 76.32885 109.97659 0.00000 43.16876 40.16294 DYNA EXTERN> -177.63701 -1185.75692 0.00000 -146.95935 0.00000 DYNA PRESS> 0.00000 -114.12319 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 -996.50397 247.64288 -1244.14686 299.92676 DYNA PROP> 21.14136 -994.13051 254.26901 2.37346 521.33218 DYNA INTERN> 85.60326 100.37832 0.00000 36.79939 35.99154 DYNA EXTERN> -180.36558 -1175.90836 0.00000 -146.64543 0.00000 DYNA PRESS> 0.00000 -347.55479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.50397 247.64288 -1244.14686 299.92676 DYNA PROP> 21.14136 -993.64731 254.26901 2.85666 521.33218 DYNA INTERN> 85.60326 100.37832 0.00000 36.79939 35.99154 DYNA EXTERN> -180.36558 -1175.90836 0.00000 -146.64543 0.00000 DYNA PRESS> 0.00000 -347.55479 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 -997.09645 251.60524 -1248.70169 304.72567 DYNA PROP> 19.88447 -994.06989 257.72886 3.02656 604.80740 DYNA INTERN> 74.34608 114.66853 0.00000 37.25105 42.70431 DYNA EXTERN> -182.81538 -1192.20550 0.00000 -142.65078 0.00000 DYNA PRESS> 0.00000 -403.20493 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 -996.80369 251.50042 -1248.30411 304.59872 DYNA PROP> 20.16267 -994.05917 257.88297 2.74452 93.90166 DYNA INTERN> 71.13769 111.48362 0.00000 42.43605 34.84061 DYNA EXTERN> -177.39069 -1185.40380 0.00000 -145.40759 0.00000 DYNA PRESS> 0.00000 -62.60111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.45225 245.02395 -1241.47620 296.75490 AVER PROP> 20.81800 -994.20530 251.76745 2.24695 252.19583 AVER INTERN> 76.55012 112.24944 0.00000 40.21336 37.62269 AVER EXTERN> -179.08207 -1182.17208 0.00000 -146.85765 0.00000 AVER PRESS> 0.00000 -168.13055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1800.00000 0.37591 8.40985 8.65724 10.18538 FLUC PROP> 0.62340 0.08747 8.18106 0.40439 276.13572 FLUC INTERN> 6.06255 6.87113 0.00000 4.73732 4.28598 FLUC EXTERN> 6.74248 7.00730 0.00000 1.92072 0.00000 FLUC PRESS> 0.00000 184.09048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37277078E-04 2.37277078E-04 E AT STEP 0 : -994.32406 -994.32406 CORR. COEFFICIENT : 0.78307473 0.78307473 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.80369 251.50042 -1248.30411 304.59872 DYNA PROP> 20.16267 -996.32701 257.88297 0.47668 93.90166 DYNA INTERN> 71.13769 111.48362 0.00000 42.43605 34.84061 DYNA EXTERN> -177.39069 -1185.40380 0.00000 -145.40759 0.00000 DYNA PRESS> 0.00000 -62.60111 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 -995.64053 235.45305 -1231.09358 285.16333 DYNA PROP> 22.05456 -994.32175 243.20329 1.31878 319.46816 DYNA INTERN> 89.45252 116.51599 0.00000 42.30029 39.56010 DYNA EXTERN> -190.49904 -1180.93727 0.00000 -147.48617 0.00000 DYNA PRESS> 0.00000 -212.97877 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 -997.15602 256.04712 -1253.20313 310.10534 DYNA PROP> 19.86500 -994.07292 262.32517 3.08309 182.75636 DYNA INTERN> 65.06680 116.56543 0.00000 37.41882 36.78111 DYNA EXTERN> -177.80937 -1185.25157 0.00000 -145.97434 0.00000 DYNA PRESS> 0.00000 -121.83757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.15602 256.04712 -1253.20313 310.10534 DYNA PROP> 19.86500 -993.06949 262.32517 4.08653 182.75636 DYNA INTERN> 65.06680 116.56543 0.00000 37.41882 36.78111 DYNA EXTERN> -177.80937 -1185.25157 0.00000 -145.97434 0.00000 DYNA PRESS> 0.00000 -121.83757 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 -996.30505 236.95057 -1233.25561 286.97702 DYNA PROP> 21.53897 -994.23467 244.16448 2.07038 402.55338 DYNA INTERN> 73.14155 111.74605 0.00000 45.91382 46.23485 DYNA EXTERN> -179.88348 -1181.19680 0.00000 -149.21161 0.00000 DYNA PRESS> 0.00000 -268.36892 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 -996.90726 249.61534 -1246.52260 302.31566 DYNA PROP> 20.73763 -994.07366 256.06688 2.83359 517.49727 DYNA INTERN> 81.32242 114.20559 0.00000 41.74273 34.38752 DYNA EXTERN> -181.97464 -1189.08630 0.00000 -147.11993 0.00000 DYNA PRESS> 0.00000 -344.99818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90726 249.61534 -1246.52260 302.31566 DYNA PROP> 20.73763 -994.39351 256.06688 2.51374 517.49727 DYNA INTERN> 81.32242 114.20559 0.00000 41.74273 34.38752 DYNA EXTERN> -181.97464 -1189.08630 0.00000 -147.11993 0.00000 DYNA PRESS> 0.00000 -344.99818 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 -995.86517 253.85131 -1249.71648 307.44594 DYNA PROP> 21.73293 -994.14740 261.19667 1.71777 206.20217 DYNA INTERN> 77.22747 103.87256 0.00000 40.97762 36.99441 DYNA EXTERN> -174.22520 -1186.48480 0.00000 -148.07854 0.00000 DYNA PRESS> 0.00000 -137.46811 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 -996.56883 250.64608 -1247.21491 303.56401 DYNA PROP> 20.67746 -994.23470 257.36927 2.33412 161.67931 DYNA INTERN> 81.69117 108.02006 0.00000 37.05615 40.87975 DYNA EXTERN> -181.42337 -1179.68758 0.00000 -153.75109 0.00000 DYNA PRESS> 0.00000 -107.78621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56883 250.64608 -1247.21491 303.56401 DYNA PROP> 20.67746 -992.86679 257.36927 3.70204 161.67931 DYNA INTERN> 81.69117 108.02006 0.00000 37.05615 40.87975 DYNA EXTERN> -181.42337 -1179.68758 0.00000 -153.75109 0.00000 DYNA PRESS> 0.00000 -107.78621 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 -996.22752 240.58892 -1236.81644 291.38352 DYNA PROP> 20.81824 -994.09652 247.50511 2.13100 214.26642 DYNA INTERN> 78.65505 120.76665 0.00000 35.66866 42.49797 DYNA EXTERN> -183.12563 -1180.66703 0.00000 -150.61211 0.00000 DYNA PRESS> 0.00000 -142.84428 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 -996.67295 258.06046 -1254.73341 312.54376 DYNA PROP> 20.58810 -994.08056 264.58539 2.59239 229.07809 DYNA INTERN> 79.09372 105.79826 0.00000 43.54801 34.23204 DYNA EXTERN> -194.59222 -1174.80607 0.00000 -148.00714 0.00000 DYNA PRESS> 0.00000 -152.71873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.67295 258.06046 -1254.73341 312.54376 DYNA PROP> 20.58810 -994.58577 264.58539 2.08718 229.07809 DYNA INTERN> 79.09372 105.79826 0.00000 43.54801 34.23204 DYNA EXTERN> -194.59222 -1174.80607 0.00000 -148.00714 0.00000 DYNA PRESS> 0.00000 -152.71873 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 -996.11125 244.68244 -1240.79369 296.34128 DYNA PROP> 21.13734 -994.00279 251.87933 2.10846 562.27430 DYNA INTERN> 81.30219 109.61111 0.00000 45.78810 37.99858 DYNA EXTERN> -198.96596 -1169.56868 0.00000 -146.95903 0.00000 DYNA PRESS> 0.00000 -374.84953 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 -996.09588 244.23460 -1240.33048 295.79890 DYNA PROP> 21.79860 -994.06353 251.60946 2.03235 460.10257 DYNA INTERN> 87.54496 96.15905 0.00000 43.63728 42.82185 DYNA EXTERN> -174.56672 -1186.45628 0.00000 -149.47061 0.00000 DYNA PRESS> 0.00000 -306.73505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.42665 246.47980 -1242.90645 298.51812 AVER PROP> 21.01197 -994.12296 253.39111 2.30369 253.61219 AVER INTERN> 77.89740 112.86897 0.00000 40.12752 37.64054 AVER EXTERN> -181.54886 -1181.66325 0.00000 -148.22877 0.00000 AVER PRESS> 0.00000 -169.07479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1802.00000 0.36146 8.50996 8.71371 10.30663 FLUC PROP> 0.59679 0.08607 8.30189 0.38692 265.53942 FLUC INTERN> 5.64976 7.31855 0.00000 3.88531 4.53200 FLUC EXTERN> 8.21395 8.27733 0.00000 2.55156 0.00000 FLUC PRESS> 0.00000 177.02628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65462732E-04 1.65462732E-04 E AT STEP 0 : -994.20578 -994.20578 CORR. COEFFICIENT : 0.55494398 0.55494398 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.09588 244.23460 -1240.33048 295.79890 DYNA PROP> 21.79860 -993.83283 251.60946 2.26304 460.10257 DYNA INTERN> 87.54496 96.15905 0.00000 43.63728 42.82185 DYNA EXTERN> -174.56672 -1186.45628 0.00000 -149.47061 0.00000 DYNA PRESS> 0.00000 -306.73505 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 -996.60293 246.40252 -1243.00545 298.42452 DYNA PROP> 20.88639 -994.10599 253.28380 2.49694 64.10136 DYNA INTERN> 73.82411 103.65859 0.00000 43.42423 44.96090 DYNA EXTERN> -181.21112 -1179.04762 0.00000 -148.61454 0.00000 DYNA PRESS> 0.00000 -42.73424 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 -995.74396 226.16724 -1221.91120 273.91705 DYNA PROP> 22.48617 -994.13644 234.19925 1.60752 -106.26204 DYNA INTERN> 88.39872 117.63833 0.00000 37.58163 41.13826 DYNA EXTERN> -186.77537 -1172.44583 0.00000 -147.44694 0.00000 DYNA PRESS> 0.00000 70.84136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.74396 226.16724 -1221.91120 273.91705 DYNA PROP> 22.48617 -991.48364 234.19925 4.26032 -106.26204 DYNA INTERN> 88.39872 117.63833 0.00000 37.58163 41.13826 DYNA EXTERN> -186.77537 -1172.44583 0.00000 -147.44694 0.00000 DYNA PRESS> 0.00000 70.84136 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 -996.29747 235.58993 -1231.88740 285.32911 DYNA PROP> 21.84288 -994.12539 243.13080 2.17207 -93.28278 DYNA INTERN> 78.30740 113.31445 0.00000 45.89393 44.24913 DYNA EXTERN> -169.35128 -1195.56192 0.00000 -148.73910 0.00000 DYNA PRESS> 0.00000 62.18852 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 -996.76963 244.81252 -1241.58215 296.49883 DYNA PROP> 21.23166 -994.07678 251.81379 2.69285 933.00152 DYNA INTERN> 83.07652 111.30353 0.00000 40.29886 44.47648 DYNA EXTERN> -190.75390 -1179.96587 0.00000 -150.01778 0.00000 DYNA PRESS> 0.00000 -622.00101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.76963 244.81252 -1241.58215 296.49883 DYNA PROP> 21.23166 -994.77834 251.81379 1.99129 933.00152 DYNA INTERN> 83.07652 111.30353 0.00000 40.29886 44.47648 DYNA EXTERN> -190.75390 -1179.96587 0.00000 -150.01778 0.00000 DYNA PRESS> 0.00000 -622.00101 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 -995.92526 240.38724 -1236.31250 291.13926 DYNA PROP> 22.23687 -994.20954 248.18713 1.71572 -432.02756 DYNA INTERN> 81.38043 106.53156 0.00000 32.51971 42.76615 DYNA EXTERN> -177.17630 -1172.71854 0.00000 -149.61551 0.00000 DYNA PRESS> 0.00000 288.01837 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 -996.39594 243.80617 -1240.20212 295.28001 DYNA PROP> 21.54430 -994.20647 251.39520 2.18947 379.42140 DYNA INTERN> 85.43062 105.49442 0.00000 38.46440 32.48081 DYNA EXTERN> -173.47242 -1178.43021 0.00000 -150.16974 0.00000 DYNA PRESS> 0.00000 -252.94760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901600 1803.20000 -996.39594 243.80617 -1240.20212 295.28001 DYNA PROP> 21.54430 -993.65846 251.39520 2.73749 379.42140 DYNA INTERN> 85.43062 105.49442 0.00000 38.46440 32.48081 DYNA EXTERN> -173.47242 -1178.43021 0.00000 -150.16974 0.00000 DYNA PRESS> 0.00000 -252.94760 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 -996.74250 245.03210 -1241.77459 296.76476 DYNA PROP> 21.53442 -994.29611 252.43178 2.44638 147.46691 DYNA INTERN> 74.26438 116.52315 0.00000 32.49889 40.50307 DYNA EXTERN> -177.27800 -1174.56525 0.00000 -153.72083 0.00000 DYNA PRESS> 0.00000 -98.31128 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 -996.99685 256.20314 -1253.19998 310.29430 DYNA PROP> 21.82238 -994.10320 263.35750 2.89365 348.80363 DYNA INTERN> 85.38986 111.73086 0.00000 32.66695 37.24562 DYNA EXTERN> -182.10168 -1185.91440 0.00000 -152.21719 0.00000 DYNA PRESS> 0.00000 -232.53575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99685 256.20314 -1253.19998 310.29430 DYNA PROP> 21.82238 -994.45987 263.35750 2.53698 348.80363 DYNA INTERN> 85.38986 111.73086 0.00000 32.66695 37.24562 DYNA EXTERN> -182.10168 -1185.91440 0.00000 -152.21719 0.00000 DYNA PRESS> 0.00000 -232.53575 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 -996.64230 246.35307 -1242.99537 298.36463 DYNA PROP> 21.59920 -994.14459 253.89125 2.49771 -116.42522 DYNA INTERN> 83.64717 106.92585 0.00000 44.55960 31.76158 DYNA EXTERN> -168.26571 -1191.81896 0.00000 -149.80491 0.00000 DYNA PRESS> 0.00000 77.61681 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 -996.56729 237.00941 -1233.57670 287.04828 DYNA PROP> 21.69045 -994.16892 244.73539 2.39837 197.15741 DYNA INTERN> 75.92899 118.00984 0.00000 39.53798 46.73053 DYNA EXTERN> -184.30293 -1178.85133 0.00000 -150.62979 0.00000 DYNA PRESS> 0.00000 -131.43827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.58016 246.05488 -1242.63504 298.00349 AVER PROP> 21.62159 -994.13794 253.38118 2.44222 250.00538 AVER INTERN> 80.77759 111.26321 0.00000 39.45623 38.40073 AVER EXTERN> -179.39906 -1182.87333 0.00000 -150.26041 0.00000 AVER PRESS> 0.00000 -166.67025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1804.00000 0.42147 8.59161 8.87484 10.40552 FLUC PROP> 0.71100 0.07835 8.31891 0.44893 297.68267 FLUC INTERN> 6.70496 6.51110 0.00000 4.37932 4.33506 FLUC EXTERN> 6.81448 6.60423 0.00000 1.72226 0.00000 FLUC PRESS> 0.00000 198.45511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27636595E-04 -1.27636595E-04 E AT STEP 0 : -994.07406 -994.07406 CORR. COEFFICIENT : -0.47025238 -0.47025238 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56729 237.00941 -1233.57670 287.04828 DYNA PROP> 21.69045 -993.94725 244.73539 2.62005 197.15741 DYNA INTERN> 75.92899 118.00984 0.00000 39.53798 46.73053 DYNA EXTERN> -184.30293 -1178.85133 0.00000 -150.62979 0.00000 DYNA PRESS> 0.00000 -131.43827 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 -997.41601 254.17138 -1251.58738 307.83358 DYNA PROP> 21.53934 -994.16100 261.20868 3.25501 161.82905 DYNA INTERN> 81.50591 111.08750 0.00000 33.29201 36.15694 DYNA EXTERN> -181.60422 -1182.83536 0.00000 -149.19018 0.00000 DYNA PRESS> 0.00000 -107.88603 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 -996.99415 242.59274 -1239.58689 293.81040 DYNA PROP> 21.61995 -994.19720 249.95590 2.79695 327.01434 DYNA INTERN> 74.16883 109.42396 0.00000 39.00037 39.30267 DYNA EXTERN> -169.56447 -1180.54580 0.00000 -151.37245 0.00000 DYNA PRESS> 0.00000 -218.00956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.99415 242.59274 -1239.58689 293.81040 DYNA PROP> 21.61995 -996.16772 249.95590 0.82642 327.01434 DYNA INTERN> 74.16883 109.42396 0.00000 39.00037 39.30267 DYNA EXTERN> -169.56447 -1180.54580 0.00000 -151.37245 0.00000 DYNA PRESS> 0.00000 -218.00956 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 -997.08264 253.78064 -1250.86327 307.36035 DYNA PROP> 21.15468 -994.22548 260.98309 2.85716 97.75018 DYNA INTERN> 71.86256 112.34709 0.00000 41.66606 39.64015 DYNA EXTERN> -177.86331 -1189.42348 0.00000 -149.09233 0.00000 DYNA PRESS> 0.00000 -65.16679 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 -996.93652 235.26322 -1232.19975 284.93343 DYNA PROP> 21.68601 -994.17193 242.56422 2.76460 345.14964 DYNA INTERN> 92.00796 111.60948 0.00000 41.31394 36.70493 DYNA EXTERN> -190.52839 -1172.11346 0.00000 -151.19422 0.00000 DYNA PRESS> 0.00000 -230.09976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93652 235.26322 -1232.19975 284.93343 DYNA PROP> 21.68601 -996.17878 242.56422 0.75775 345.14964 DYNA INTERN> 92.00796 111.60948 0.00000 41.31394 36.70493 DYNA EXTERN> -190.52839 -1172.11346 0.00000 -151.19422 0.00000 DYNA PRESS> 0.00000 -230.09976 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 -996.74197 237.67416 -1234.41613 287.85337 DYNA PROP> 22.36237 -994.23666 245.23493 2.50532 69.31128 DYNA INTERN> 85.44375 119.46912 0.00000 41.26408 36.33662 DYNA EXTERN> -182.23550 -1183.43103 0.00000 -151.26316 0.00000 DYNA PRESS> 0.00000 -46.20752 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 -996.43575 242.69395 -1239.12971 293.93298 DYNA PROP> 22.37126 -994.17689 250.58073 2.25886 660.51918 DYNA INTERN> 87.48090 124.01050 0.00000 37.66481 34.20615 DYNA EXTERN> -185.34079 -1182.71667 0.00000 -154.43460 0.00000 DYNA PRESS> 0.00000 -440.34612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.43575 242.69395 -1239.12971 293.93298 DYNA PROP> 22.37126 -992.72659 250.58073 3.70916 660.51918 DYNA INTERN> 87.48090 124.01050 0.00000 37.66481 34.20615 DYNA EXTERN> -185.34079 -1182.71667 0.00000 -154.43460 0.00000 DYNA PRESS> 0.00000 -440.34612 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 -995.97961 224.75849 -1220.73810 272.21087 DYNA PROP> 23.51762 -994.31662 233.05426 1.66299 480.48029 DYNA INTERN> 91.68637 121.58642 0.00000 34.54662 39.57820 DYNA EXTERN> -176.64349 -1180.47941 0.00000 -151.01281 0.00000 DYNA PRESS> 0.00000 -320.32019 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 -996.90424 244.09295 -1240.99719 295.62734 DYNA PROP> 21.13903 -994.22080 251.32503 2.68344 421.79596 DYNA INTERN> 82.30318 112.10327 0.00000 48.27055 36.09108 DYNA EXTERN> -187.08586 -1179.89454 0.00000 -152.78489 0.00000 DYNA PRESS> 0.00000 -281.19731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90424 244.09295 -1240.99719 295.62734 DYNA PROP> 21.13903 -991.91273 251.32503 4.99151 421.79596 DYNA INTERN> 82.30318 112.10327 0.00000 48.27055 36.09108 DYNA EXTERN> -187.08586 -1179.89454 0.00000 -152.78489 0.00000 DYNA PRESS> 0.00000 -281.19731 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 -996.81415 246.62188 -1243.43602 298.69019 DYNA PROP> 21.08061 -994.22631 253.62746 2.58783 -153.89614 DYNA INTERN> 68.67647 115.90264 0.00000 35.95551 43.63641 DYNA EXTERN> -177.75629 -1179.58550 0.00000 -150.26527 0.00000 DYNA PRESS> 0.00000 102.59743 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 -996.73965 254.91708 -1251.65673 308.73673 DYNA PROP> 21.63939 -994.14625 261.85375 2.59340 47.20518 DYNA INTERN> 80.10219 109.00831 0.00000 44.73608 35.77995 DYNA EXTERN> -176.64076 -1191.54886 0.00000 -153.09364 0.00000 DYNA PRESS> 0.00000 -31.47012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.71928 245.60119 -1242.32047 297.45401 AVER PROP> 22.04274 -994.21785 253.10440 2.50143 247.50785 AVER INTERN> 84.11381 111.08868 0.00000 38.75990 36.21877 AVER EXTERN> -178.09418 -1183.49583 0.00000 -150.91163 0.00000 AVER PRESS> 0.00000 -165.00523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1806.00000 0.40227 8.31601 8.57833 10.07173 FLUC PROP> 0.65125 0.05770 8.01935 0.43684 239.35227 FLUC INTERN> 6.24393 6.93090 0.00000 4.42382 4.02746 FLUC EXTERN> 6.45025 6.00574 0.00000 1.44079 0.00000 FLUC PRESS> 0.00000 159.56818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62680220E-05 -1.62680220E-05 E AT STEP 0 : -994.20971 -994.20971 CORR. COEFFICIENT : -8.13941109E-02 -8.13941109E-02 VELOCITIES HAVE BEEN SCALED - 0.99268 OLD TEMPERATURE - 308.7367 NEW TEMPERATURE - 304.2314 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9164894 VELOCITY : 4.45622300E-14 -1.13129070E-13 1.49379894E-02 ANGULAR MOMENTUM : 56.382058 100.45241 -1.86854595E-09 KINETIC ENERGY : 0.39241636 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.87755 250.77918 -1251.65673 303.72521 DYNA PROP> 21.63939 -998.56596 257.71514 2.31159 46.85360 DYNA INTERN> 80.10219 109.00831 0.00000 44.73608 35.77995 DYNA EXTERN> -176.64076 -1191.54886 0.00000 -153.09364 0.00000 DYNA PRESS> 0.00000 -31.23573 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 -1001.67286 252.39353 -1254.06639 305.68039 DYNA PROP> 19.82945 -998.31785 258.62693 3.35501 461.60111 DYNA INTERN> 66.72239 118.01346 0.00000 42.64304 34.74738 DYNA EXTERN> -180.56809 -1181.88935 0.00000 -153.73523 0.00000 DYNA PRESS> 0.00000 -307.73407 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 -1000.59884 234.71607 -1235.31491 284.27075 DYNA PROP> 21.73200 -998.40119 241.93892 2.19765 481.02307 DYNA INTERN> 92.40562 116.54087 0.00000 35.48646 34.74030 DYNA EXTERN> -187.31241 -1173.64811 0.00000 -153.52764 0.00000 DYNA PRESS> 0.00000 -320.68204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.59884 234.71607 -1235.31491 284.27075 DYNA PROP> 21.73200 -997.00000 241.93892 3.59884 481.02307 DYNA INTERN> 92.40562 116.54087 0.00000 35.48646 34.74030 DYNA EXTERN> -187.31241 -1173.64811 0.00000 -153.52764 0.00000 DYNA PRESS> 0.00000 -320.68204 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 -1001.47251 251.05633 -1252.52884 304.06087 DYNA PROP> 20.41120 -998.49027 257.51548 2.98224 346.38056 DYNA INTERN> 73.51588 108.61984 0.00000 41.42362 29.44038 DYNA EXTERN> -178.02525 -1174.27726 0.00000 -153.22604 0.00000 DYNA PRESS> 0.00000 -230.92038 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 -1000.84855 247.01160 -1247.86015 299.16219 DYNA PROP> 21.82686 -998.46436 254.21936 2.38419 406.37787 DYNA INTERN> 81.68391 111.90469 0.00000 39.98150 31.05129 DYNA EXTERN> -186.28753 -1172.27900 0.00000 -153.91500 0.00000 DYNA PRESS> 0.00000 -270.91858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.84855 247.01160 -1247.86015 299.16219 DYNA PROP> 21.82686 -997.33620 254.21936 3.51235 406.37787 DYNA INTERN> 81.68391 111.90469 0.00000 39.98150 31.05129 DYNA EXTERN> -186.28753 -1172.27900 0.00000 -153.91500 0.00000 DYNA PRESS> 0.00000 -270.91858 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 -1000.28162 235.40512 -1235.68673 285.10528 DYNA PROP> 22.45298 -998.55878 243.07414 1.72284 336.29143 DYNA INTERN> 81.69650 110.09166 0.00000 40.37051 44.78396 DYNA EXTERN> -166.16429 -1192.51484 0.00000 -153.95024 0.00000 DYNA PRESS> 0.00000 -224.19428 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 -1000.37920 231.84004 -1232.21924 280.78752 DYNA PROP> 21.93200 -998.43739 239.33636 1.94180 159.26748 DYNA INTERN> 84.22268 102.69742 0.00000 46.25623 40.47473 DYNA EXTERN> -166.89820 -1185.05324 0.00000 -153.91886 0.00000 DYNA PRESS> 0.00000 -106.17832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.37920 231.84004 -1232.21924 280.78752 DYNA PROP> 21.93200 -997.72671 239.33636 2.65249 159.26748 DYNA INTERN> 84.22268 102.69742 0.00000 46.25623 40.47473 DYNA EXTERN> -166.89820 -1185.05324 0.00000 -153.91886 0.00000 DYNA PRESS> 0.00000 -106.17832 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 -1000.93013 252.09461 -1253.02474 305.31836 DYNA PROP> 21.37266 -998.44563 259.15102 2.48449 -57.66207 DYNA INTERN> 75.79357 105.42731 0.00000 42.33811 31.15752 DYNA EXTERN> -178.77792 -1175.00156 0.00000 -153.96176 0.00000 DYNA PRESS> 0.00000 38.44138 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 -1000.70585 261.97466 -1262.68051 317.28435 DYNA PROP> 21.29569 -998.41629 269.23728 2.28956 225.95115 DYNA INTERN> 74.43938 105.91396 0.00000 32.06872 42.15057 DYNA EXTERN> -186.75938 -1179.48537 0.00000 -151.00839 0.00000 DYNA PRESS> 0.00000 -150.63410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.70585 261.97466 -1262.68051 317.28435 DYNA PROP> 21.29569 -996.88132 269.23728 3.82452 225.95115 DYNA INTERN> 74.43938 105.91396 0.00000 32.06872 42.15057 DYNA EXTERN> -186.75938 -1179.48537 0.00000 -151.00839 0.00000 DYNA PRESS> 0.00000 -150.63410 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 -1001.42758 249.28657 -1250.71415 301.91747 DYNA PROP> 20.36489 -998.24767 255.67234 3.17991 254.05571 DYNA INTERN> 72.65223 112.79823 0.00000 35.67868 37.03053 DYNA EXTERN> -173.40637 -1187.07007 0.00000 -148.39739 0.00000 DYNA PRESS> 0.00000 -169.37047 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 -1001.05585 245.78962 -1246.84547 297.68222 DYNA PROP> 20.77644 -998.23776 252.59383 2.81809 325.26036 DYNA INTERN> 69.14415 107.52887 0.00000 42.79649 44.68832 DYNA EXTERN> -189.68358 -1176.96619 0.00000 -144.35353 0.00000 DYNA PRESS> 0.00000 -216.84024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.79659 243.29250 -1244.08910 294.65790 AVER PROP> 21.48817 -998.42855 250.39858 2.36805 268.45386 AVER INTERN> 80.90578 112.29596 0.00000 38.97223 36.49384 AVER EXTERN> -176.85544 -1183.32002 0.00000 -152.58145 0.00000 AVER PRESS> 0.00000 -178.96924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1808.00000 0.40770 8.65418 8.90338 10.48130 FLUC PROP> 0.68371 0.08190 8.42053 0.44088 258.92198 FLUC INTERN> 6.10306 7.53164 0.00000 3.92637 4.06541 FLUC EXTERN> 7.54036 7.07457 0.00000 2.62201 0.00000 FLUC PRESS> 0.00000 172.61465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.17205168E-05 4.17205168E-05 E AT STEP 0 : -998.44943 -998.44943 CORR. COEFFICIENT : 0.14704583 0.14704583 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.05585 245.78962 -1246.84547 297.68222 DYNA PROP> 20.77644 -1000.86722 252.59383 0.18863 325.26036 DYNA INTERN> 69.14415 107.52887 0.00000 42.79649 44.68832 DYNA EXTERN> -189.68358 -1176.96619 0.00000 -144.35353 0.00000 DYNA PRESS> 0.00000 -216.84024 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 -1000.39927 248.95115 -1249.35042 301.51123 DYNA PROP> 22.01003 -998.18573 256.32933 2.21354 201.49302 DYNA INTERN> 87.03755 107.92528 0.00000 41.35291 35.02085 DYNA EXTERN> -182.44985 -1194.22077 0.00000 -144.01639 0.00000 DYNA PRESS> 0.00000 -134.32868 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 -1000.77083 232.80317 -1233.57400 281.95399 DYNA PROP> 21.72973 -998.25909 239.95611 2.51174 89.80150 DYNA INTERN> 82.82879 105.43162 0.00000 41.89809 43.86137 DYNA EXTERN> -173.76526 -1185.44018 0.00000 -148.38844 0.00000 DYNA PRESS> 0.00000 -59.86767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77083 232.80317 -1233.57400 281.95399 DYNA PROP> 21.72973 -995.64678 239.95611 5.12405 89.80150 DYNA INTERN> 82.82879 105.43162 0.00000 41.89809 43.86137 DYNA EXTERN> -173.76526 -1185.44018 0.00000 -148.38844 0.00000 DYNA PRESS> 0.00000 -59.86767 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 -1001.19921 246.04726 -1247.24647 297.99426 DYNA PROP> 20.56269 -998.19702 252.64800 3.00220 175.33046 DYNA INTERN> 71.20209 122.94324 0.00000 36.05999 37.99976 DYNA EXTERN> -175.98901 -1192.50212 0.00000 -146.96043 0.00000 DYNA PRESS> 0.00000 -116.88697 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 -1000.25227 230.71529 -1230.96756 279.42530 DYNA PROP> 22.59783 -998.32366 238.45308 1.92861 316.22501 DYNA INTERN> 85.08563 115.35969 0.00000 39.96551 37.20441 DYNA EXTERN> -180.07656 -1178.71006 0.00000 -149.79617 0.00000 DYNA PRESS> 0.00000 -210.81667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.25227 230.71529 -1230.96756 279.42530 DYNA PROP> 22.59783 -998.37509 238.45308 1.87718 316.22501 DYNA INTERN> 85.08563 115.35969 0.00000 39.96551 37.20441 DYNA EXTERN> -180.07656 -1178.71006 0.00000 -149.79617 0.00000 DYNA PRESS> 0.00000 -210.81667 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 -1000.44166 240.97365 -1241.41531 291.84947 DYNA PROP> 22.61980 -998.40491 248.56911 2.03675 498.42248 DYNA INTERN> 84.57119 118.01086 0.00000 32.74572 35.40995 DYNA EXTERN> -182.65831 -1174.23609 0.00000 -155.25863 0.00000 DYNA PRESS> 0.00000 -332.28165 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 -1000.75473 248.05331 -1248.80804 300.42384 DYNA PROP> 21.53155 -998.25837 255.20965 2.49636 529.15603 DYNA INTERN> 76.80834 107.85527 0.00000 42.28373 35.68324 DYNA EXTERN> -174.88725 -1184.41650 0.00000 -152.13486 0.00000 DYNA PRESS> 0.00000 -352.77069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.75473 248.05331 -1248.80804 300.42384 DYNA PROP> 21.53155 -999.05006 255.20965 1.70467 529.15603 DYNA INTERN> 76.80834 107.85527 0.00000 42.28373 35.68324 DYNA EXTERN> -174.88725 -1184.41650 0.00000 -152.13486 0.00000 DYNA PRESS> 0.00000 -352.77069 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 -1000.95828 225.57445 -1226.53273 273.19911 DYNA PROP> 21.19885 -998.23130 232.43367 2.72697 190.26966 DYNA INTERN> 80.81075 110.04076 0.00000 42.25521 38.87991 DYNA EXTERN> -165.81832 -1181.20973 0.00000 -151.49131 0.00000 DYNA PRESS> 0.00000 -126.84644 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 -1001.14423 249.34336 -1250.48759 301.98624 DYNA PROP> 20.26716 -998.29680 255.87514 2.84743 284.68782 DYNA INTERN> 69.87677 106.88812 0.00000 36.64001 40.48749 DYNA EXTERN> -180.65961 -1170.91244 0.00000 -152.80792 0.00000 DYNA PRESS> 0.00000 -189.79188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.14423 249.34336 -1250.48759 301.98624 DYNA PROP> 20.26716 -1001.25948 255.87514 -0.11525 284.68782 DYNA INTERN> 69.87677 106.88812 0.00000 36.64001 40.48749 DYNA EXTERN> -180.65961 -1170.91244 0.00000 -152.80792 0.00000 DYNA PRESS> 0.00000 -189.79188 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 -1000.20995 244.19782 -1244.40778 295.75436 DYNA PROP> 21.58550 -998.28899 251.57245 1.92096 303.99732 DYNA INTERN> 78.52769 111.38605 0.00000 38.34184 40.92989 DYNA EXTERN> -185.86689 -1176.08641 0.00000 -151.63994 0.00000 DYNA PRESS> 0.00000 -202.66488 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 -1000.32415 249.94126 -1250.26542 302.71039 DYNA PROP> 21.71535 -998.21777 257.32018 2.10639 529.61850 DYNA INTERN> 85.86350 101.83462 0.00000 43.86087 38.03072 DYNA EXTERN> -190.92687 -1180.21200 0.00000 -148.71626 0.00000 DYNA PRESS> 0.00000 -353.07900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.64994 243.40623 -1244.05617 294.79564 AVER PROP> 21.68698 -998.25413 250.59216 2.39581 237.95712 AVER INTERN> 81.19966 113.35728 0.00000 38.22599 36.59717 AVER EXTERN> -179.62226 -1184.03673 0.00000 -149.77727 0.00000 AVER PRESS> 0.00000 -158.63808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1810.00000 0.43548 9.01006 9.28073 10.91232 FLUC PROP> 0.75369 0.06508 8.74231 0.47402 227.45401 FLUC INTERN> 6.45947 7.51168 0.00000 4.31947 4.47283 FLUC EXTERN> 6.84132 7.20903 0.00000 3.35836 0.00000 FLUC PRESS> 0.00000 151.63600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.01541646E-06 -2.01541646E-06 E AT STEP 0 : -998.25312 -998.25312 CORR. COEFFICIENT : -8.94034836E-03 -8.94034836E-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> 905000 1810.00000 -1000.32415 249.94126 -1250.26542 302.71039 DYNA PROP> 21.71535 -997.15225 257.32018 3.17190 529.61850 DYNA INTERN> 85.86350 101.83462 0.00000 43.86087 38.03072 DYNA EXTERN> -190.92687 -1180.21200 0.00000 -148.71626 0.00000 DYNA PRESS> 0.00000 -353.07900 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 -1000.89380 244.61456 -1245.50836 296.25907 DYNA PROP> 20.96798 -998.19497 251.38873 2.69883 -19.74241 DYNA INTERN> 78.03560 105.71634 0.00000 47.80965 36.11508 DYNA EXTERN> -174.52955 -1188.90423 0.00000 -149.75125 0.00000 DYNA PRESS> 0.00000 13.16161 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 -1000.92256 238.93243 -1239.85499 289.37730 DYNA PROP> 21.08591 -998.28993 245.80984 2.63264 -65.66541 DYNA INTERN> 81.29826 122.01521 0.00000 31.39256 38.04995 DYNA EXTERN> -172.16502 -1190.19537 0.00000 -150.25060 0.00000 DYNA PRESS> 0.00000 43.77694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92256 238.93243 -1239.85499 289.37730 DYNA PROP> 21.08591 -998.14013 245.80984 2.78243 -65.66541 DYNA INTERN> 81.29826 122.01521 0.00000 31.39256 38.04995 DYNA EXTERN> -172.16502 -1190.19537 0.00000 -150.25060 0.00000 DYNA PRESS> 0.00000 43.77694 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 -1000.64362 233.78251 -1234.42613 283.14009 DYNA PROP> 22.26958 -998.35135 241.08391 2.29227 380.40561 DYNA INTERN> 81.86201 119.63799 0.00000 38.76687 33.42963 DYNA EXTERN> -180.31310 -1172.90793 0.00000 -154.90160 0.00000 DYNA PRESS> 0.00000 -253.60374 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 -1000.88434 248.92704 -1249.81138 301.48204 DYNA PROP> 21.95264 -998.38061 256.16151 2.50373 384.50811 DYNA INTERN> 86.45152 93.22953 0.00000 38.69249 42.26935 DYNA EXTERN> -179.62561 -1176.36391 0.00000 -154.46475 0.00000 DYNA PRESS> 0.00000 -256.33874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.88434 248.92704 -1249.81138 301.48204 DYNA PROP> 21.95264 -997.88512 256.16151 2.99922 384.50811 DYNA INTERN> 86.45152 93.22953 0.00000 38.69249 42.26935 DYNA EXTERN> -179.62561 -1176.36391 0.00000 -154.46475 0.00000 DYNA PRESS> 0.00000 -256.33874 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 -1001.13256 260.46361 -1261.59616 315.45427 DYNA PROP> 21.25164 -998.29384 267.45227 2.83872 520.79830 DYNA INTERN> 75.87948 111.15428 0.00000 33.72302 35.44877 DYNA EXTERN> -175.83480 -1189.44968 0.00000 -152.51723 0.00000 DYNA PRESS> 0.00000 -347.19887 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 -1000.79748 244.97290 -1245.77038 296.69307 DYNA PROP> 21.88274 -998.36666 252.23639 2.43082 216.40280 DYNA INTERN> 84.39137 115.10545 0.00000 41.92526 32.86704 DYNA EXTERN> -179.11880 -1190.58226 0.00000 -150.35844 0.00000 DYNA PRESS> 0.00000 -144.26853 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> 905600 1811.20000 -1000.79748 244.97290 -1245.77038 296.69307 DYNA PROP> 21.88274 -1001.85502 252.23639 -1.05754 216.40280 DYNA INTERN> 84.39137 115.10545 0.00000 41.92526 32.86704 DYNA EXTERN> -179.11880 -1190.58226 0.00000 -150.35844 0.00000 DYNA PRESS> 0.00000 -144.26853 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 -1000.67314 243.27495 -1243.94809 294.63663 DYNA PROP> 21.36943 -998.32881 250.55507 2.34433 121.86705 DYNA INTERN> 80.27010 114.98444 0.00000 42.33569 37.89705 DYNA EXTERN> -184.44018 -1185.38252 0.00000 -149.61267 0.00000 DYNA PRESS> 0.00000 -81.24470 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 -1000.64847 227.95056 -1228.59902 276.07687 DYNA PROP> 22.03751 -998.39887 235.23637 2.24960 210.30381 DYNA INTERN> 92.92558 107.68589 0.00000 38.92053 41.21264 DYNA EXTERN> -176.73791 -1182.26767 0.00000 -150.33808 0.00000 DYNA PRESS> 0.00000 -140.20254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64847 227.95056 -1228.59902 276.07687 DYNA PROP> 22.03751 -998.46588 235.23637 2.18258 210.30381 DYNA INTERN> 92.92558 107.68589 0.00000 38.92053 41.21264 DYNA EXTERN> -176.73791 -1182.26767 0.00000 -150.33808 0.00000 DYNA PRESS> 0.00000 -140.20254 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 -999.61506 232.49326 -1232.10832 281.57865 DYNA PROP> 23.02740 -998.31173 240.73504 1.30334 177.33706 DYNA INTERN> 91.23567 115.55608 0.00000 39.17705 37.90659 DYNA EXTERN> -178.57152 -1188.88680 0.00000 -148.52540 0.00000 DYNA PRESS> 0.00000 -118.22471 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 -1001.16117 258.60342 -1259.76458 313.20135 DYNA PROP> 20.38347 -998.19648 265.18788 2.96469 232.45543 DYNA INTERN> 74.14306 98.97310 0.00000 44.50965 33.71352 DYNA EXTERN> -182.17848 -1178.17016 0.00000 -150.75529 0.00000 DYNA PRESS> 0.00000 -154.97029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.71622 243.21777 -1243.93399 294.56739 AVER PROP> 21.65609 -998.30551 250.45014 2.41071 250.00484 AVER INTERN> 82.87019 112.35863 0.00000 39.23888 36.90274 AVER EXTERN> -179.37660 -1184.78168 0.00000 -151.14614 0.00000 AVER PRESS> 0.00000 -166.66989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1812.00000 0.39270 8.38261 8.63514 10.15240 FLUC PROP> 0.63914 0.07544 8.15850 0.41990 242.22365 FLUC INTERN> 6.04884 6.36852 0.00000 3.98267 4.02551 FLUC EXTERN> 6.88986 6.58201 0.00000 2.20621 0.00000 FLUC PRESS> 0.00000 161.48243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.94268623E-06 -5.94268623E-06 E AT STEP 0 : -998.30253 -998.30253 CORR. COEFFICIENT : -2.27412100E-02 -2.27412100E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.16117 258.60342 -1259.76458 313.20135 DYNA PROP> 20.38347 -1000.12821 265.18788 1.03296 232.45543 DYNA INTERN> 74.14306 98.97310 0.00000 44.50965 33.71352 DYNA EXTERN> -182.17848 -1178.17016 0.00000 -150.75529 0.00000 DYNA PRESS> 0.00000 -154.97029 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 -1000.41615 240.58182 -1240.99797 291.37491 DYNA PROP> 22.32013 -998.36809 248.08787 2.04806 93.70481 DYNA INTERN> 83.39304 116.88673 0.00000 31.17322 35.59385 DYNA EXTERN> -171.17519 -1185.24329 0.00000 -151.62633 0.00000 DYNA PRESS> 0.00000 -62.46987 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 -1000.74258 234.29843 -1235.04101 283.76494 DYNA PROP> 21.74938 -998.43635 241.52352 2.30623 865.97961 DYNA INTERN> 91.77600 113.12180 0.00000 41.08604 40.36840 DYNA EXTERN> -184.38038 -1184.39302 0.00000 -152.61985 0.00000 DYNA PRESS> 0.00000 -577.31974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.74258 234.29843 -1235.04101 283.76494 DYNA PROP> 21.74938 -1001.59052 241.52352 -0.84794 865.97961 DYNA INTERN> 91.77600 113.12180 0.00000 41.08604 40.36840 DYNA EXTERN> -184.38038 -1184.39302 0.00000 -152.61985 0.00000 DYNA PRESS> 0.00000 -577.31974 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 -1000.97075 233.31840 -1234.28915 282.57800 DYNA PROP> 21.04774 -998.32925 240.18041 2.64150 174.42673 DYNA INTERN> 75.82092 114.87451 0.00000 34.33165 29.95455 DYNA EXTERN> -159.64725 -1178.25990 0.00000 -151.36362 0.00000 DYNA PRESS> 0.00000 -116.28448 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 -1000.68243 255.52052 -1256.20296 309.46757 DYNA PROP> 21.60282 -998.37810 262.46557 2.30433 180.12037 DYNA INTERN> 78.34922 113.19868 0.00000 39.70625 34.92497 DYNA EXTERN> -186.85164 -1183.26171 0.00000 -152.26872 0.00000 DYNA PRESS> 0.00000 -120.08025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.68243 255.52052 -1256.20296 309.46757 DYNA PROP> 21.60282 -999.43966 262.46557 1.24277 180.12037 DYNA INTERN> 78.34922 113.19868 0.00000 39.70625 34.92497 DYNA EXTERN> -186.85164 -1183.26171 0.00000 -152.26872 0.00000 DYNA PRESS> 0.00000 -120.08025 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 -1000.71656 237.06671 -1237.78327 287.11768 DYNA PROP> 21.29563 -998.22579 243.99040 2.49077 -61.71561 DYNA INTERN> 82.48464 117.22399 0.00000 48.00642 35.76817 DYNA EXTERN> -175.25146 -1200.15234 0.00000 -145.86268 0.00000 DYNA PRESS> 0.00000 41.14374 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 -1001.29361 267.51202 -1268.80563 323.99078 DYNA PROP> 20.65713 -998.33443 273.81332 2.95918 364.46668 DYNA INTERN> 75.80722 97.77413 0.00000 39.87439 34.73531 DYNA EXTERN> -182.44788 -1187.82559 0.00000 -146.72320 0.00000 DYNA PRESS> 0.00000 -242.97779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.29361 267.51202 -1268.80563 323.99078 DYNA PROP> 20.65713 -998.92399 273.81332 2.36962 364.46668 DYNA INTERN> 75.80722 97.77413 0.00000 39.87439 34.73531 DYNA EXTERN> -182.44788 -1187.82559 0.00000 -146.72320 0.00000 DYNA PRESS> 0.00000 -242.97779 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 -1000.30478 246.35278 -1246.65756 298.36429 DYNA PROP> 21.60929 -998.30854 253.52010 1.99624 234.12545 DYNA INTERN> 78.48535 98.31194 0.00000 50.60697 40.09245 DYNA EXTERN> -179.63819 -1189.98380 0.00000 -144.53227 0.00000 DYNA PRESS> 0.00000 -156.08363 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 -1000.75763 249.29263 -1250.05025 301.92481 DYNA PROP> 20.99744 -998.28310 255.95024 2.47453 349.63662 DYNA INTERN> 72.92333 117.89877 0.00000 27.04751 38.22873 DYNA EXTERN> -188.11898 -1171.63589 0.00000 -146.39371 0.00000 DYNA PRESS> 0.00000 -233.09108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.75763 249.29263 -1250.05025 301.92481 DYNA PROP> 20.99744 -998.42059 255.95024 2.33704 349.63662 DYNA INTERN> 72.92333 117.89877 0.00000 27.04751 38.22873 DYNA EXTERN> -188.11898 -1171.63589 0.00000 -146.39371 0.00000 DYNA PRESS> 0.00000 -233.09108 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 -1000.74367 243.00124 -1243.74491 294.30514 DYNA PROP> 20.81424 -998.31101 249.63889 2.43266 603.64102 DYNA INTERN> 82.07865 109.17356 0.00000 37.95008 37.45198 DYNA EXTERN> -182.65969 -1177.83463 0.00000 -149.90485 0.00000 DYNA PRESS> 0.00000 -402.42735 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 -1000.80906 237.90950 -1238.71856 288.13841 DYNA PROP> 20.63639 -998.26047 244.48784 2.54859 382.07501 DYNA INTERN> 74.86284 104.79476 0.00000 42.25535 47.59274 DYNA EXTERN> -170.44321 -1186.79683 0.00000 -150.98422 0.00000 DYNA PRESS> 0.00000 -254.71667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.65317 243.38032 -1244.03349 294.76425 AVER PROP> 21.40190 -998.32723 250.35643 2.32594 267.70607 AVER INTERN> 81.14517 110.07097 0.00000 38.76670 36.74765 AVER EXTERN> -176.56756 -1184.93669 0.00000 -149.25973 0.00000 AVER PRESS> 0.00000 -178.47071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1814.00000 0.35648 8.47322 8.70478 10.26214 FLUC PROP> 0.62039 0.05845 8.27591 0.38362 282.76445 FLUC INTERN> 6.13142 6.86862 0.00000 5.12425 4.23736 FLUC EXTERN> 7.34578 7.62703 0.00000 2.88588 0.00000 FLUC PRESS> 0.00000 188.50963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.57736860E-05 1.57736860E-05 E AT STEP 0 : -998.33513 -998.33513 CORR. COEFFICIENT : 7.79056848E-02 7.79056848E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.80906 237.90950 -1238.71856 288.13841 DYNA PROP> 20.63639 -997.73369 244.48784 3.07537 382.07501 DYNA INTERN> 74.86284 104.79476 0.00000 42.25535 47.59274 DYNA EXTERN> -170.44321 -1186.79683 0.00000 -150.98422 0.00000 DYNA PRESS> 0.00000 -254.71667 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 -1000.43337 243.67533 -1244.10871 295.12155 DYNA PROP> 21.47110 -998.32773 250.40350 2.10564 25.51564 DYNA INTERN> 82.84666 107.52198 0.00000 47.57091 34.18020 DYNA EXTERN> -176.56336 -1189.79727 0.00000 -149.86784 0.00000 DYNA PRESS> 0.00000 -17.01043 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 -1000.19320 229.55970 -1229.75291 278.02575 DYNA PROP> 21.90615 -998.31590 236.55819 1.87730 582.18201 DYNA INTERN> 97.63107 110.71333 0.00000 35.76889 45.42127 DYNA EXTERN> -178.34429 -1190.34983 0.00000 -150.59335 0.00000 DYNA PRESS> 0.00000 -388.12134 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> 907200 1814.40000 -1000.19320 229.55970 -1229.75291 278.02575 DYNA PROP> 21.90615 -998.86122 236.55819 1.33199 582.18201 DYNA INTERN> 97.63107 110.71333 0.00000 35.76889 45.42127 DYNA EXTERN> -178.34429 -1190.34983 0.00000 -150.59335 0.00000 DYNA PRESS> 0.00000 -388.12134 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 -1000.23194 239.05271 -1239.28465 289.52297 DYNA PROP> 22.06331 -998.28881 246.08401 1.94313 313.07546 DYNA INTERN> 96.24282 112.73516 0.00000 44.29117 30.13806 DYNA EXTERN> -191.70325 -1179.81395 0.00000 -151.17465 0.00000 DYNA PRESS> 0.00000 -208.71697 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 -1000.44635 252.19784 -1252.64419 305.44339 DYNA PROP> 20.96963 -998.12764 258.99305 2.31871 358.52361 DYNA INTERN> 72.96808 108.73094 0.00000 41.21269 41.99029 DYNA EXTERN> -183.25347 -1186.11940 0.00000 -148.17332 0.00000 DYNA PRESS> 0.00000 -239.01574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.44635 252.19784 -1252.64419 305.44339 DYNA PROP> 20.96963 -998.94309 258.99305 1.50326 358.52361 DYNA INTERN> 72.96808 108.73094 0.00000 41.21269 41.99029 DYNA EXTERN> -183.25347 -1186.11940 0.00000 -148.17332 0.00000 DYNA PRESS> 0.00000 -239.01574 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 -1000.24910 238.26039 -1238.50950 288.56338 DYNA PROP> 21.08274 -998.22960 245.29247 2.01950 261.03232 DYNA INTERN> 80.35570 114.40264 0.00000 41.12885 38.97518 DYNA EXTERN> -183.36558 -1181.54990 0.00000 -148.45639 0.00000 DYNA PRESS> 0.00000 -174.02155 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 -1000.07295 231.68628 -1231.75923 280.60130 DYNA PROP> 21.46789 -998.15057 238.74363 1.92238 -38.33900 DYNA INTERN> 78.43052 115.10822 0.00000 42.86788 39.85666 DYNA EXTERN> -175.53849 -1188.47224 0.00000 -144.01179 0.00000 DYNA PRESS> 0.00000 25.55934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.07295 231.68628 -1231.75923 280.60130 DYNA PROP> 21.46789 -996.49470 238.74363 3.57825 -38.33900 DYNA INTERN> 78.43052 115.10822 0.00000 42.86788 39.85666 DYNA EXTERN> -175.53849 -1188.47224 0.00000 -144.01179 0.00000 DYNA PRESS> 0.00000 25.55934 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 -1000.41777 249.02503 -1249.44280 301.60071 DYNA PROP> 20.98480 -998.20706 255.86847 2.21072 217.65632 DYNA INTERN> 72.46054 105.38932 0.00000 45.78469 39.61487 DYNA EXTERN> -185.43414 -1181.30870 0.00000 -145.94938 0.00000 DYNA PRESS> 0.00000 -145.10421 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 -1000.96132 261.03034 -1261.99165 316.14065 DYNA PROP> 20.36985 -998.34364 267.24196 2.61767 -76.74569 DYNA INTERN> 71.88405 113.31989 0.00000 34.60160 39.37521 DYNA EXTERN> -175.03869 -1198.24764 0.00000 -147.88607 0.00000 DYNA PRESS> 0.00000 51.16379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907800 1815.60000 -1000.96132 261.03034 -1261.99165 316.14065 DYNA PROP> 20.36985 -1000.46199 267.24196 0.49932 -76.74569 DYNA INTERN> 71.88405 113.31989 0.00000 34.60160 39.37521 DYNA EXTERN> -175.03869 -1198.24764 0.00000 -147.88607 0.00000 DYNA PRESS> 0.00000 51.16379 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 -1000.45342 232.47020 -1232.92362 281.55072 DYNA PROP> 21.39840 -998.40096 239.34727 2.05246 511.12718 DYNA INTERN> 87.38040 116.14865 0.00000 41.91127 40.76377 DYNA EXTERN> -191.03682 -1176.99047 0.00000 -151.10043 0.00000 DYNA PRESS> 0.00000 -340.75146 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 -1000.39853 250.89133 -1251.28986 303.86104 DYNA PROP> 21.10333 -998.35347 257.48032 2.04505 325.27354 DYNA INTERN> 79.68152 122.76777 0.00000 39.49062 28.28372 DYNA EXTERN> -176.55137 -1197.43119 0.00000 -147.53092 0.00000 DYNA PRESS> 0.00000 -216.84902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.48527 243.41765 -1243.90293 294.80947 AVER PROP> 21.16020 -998.24381 250.14419 2.24146 237.02624 AVER INTERN> 80.79907 110.49102 0.00000 40.38725 37.25943 AVER EXTERN> -178.55849 -1185.74597 0.00000 -148.53523 0.00000 AVER PRESS> 0.00000 -158.01749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1816.00000 0.38232 8.50644 8.76220 10.30237 FLUC PROP> 0.67213 0.08547 8.26740 0.41142 258.69533 FLUC INTERN> 6.59537 6.82096 0.00000 4.25083 4.35505 FLUC EXTERN> 7.63985 7.19525 0.00000 2.04113 0.00000 FLUC PRESS> 0.00000 172.46355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.58378489E-05 -6.58378489E-05 E AT STEP 0 : -998.21086 -998.21086 CORR. COEFFICIENT : -0.22237236 -0.22237236 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.39853 250.89133 -1251.28986 303.86104 DYNA PROP> 21.10333 -999.04368 257.48032 1.35484 325.27354 DYNA INTERN> 79.68152 122.76777 0.00000 39.49062 28.28372 DYNA EXTERN> -176.55137 -1197.43119 0.00000 -147.53092 0.00000 DYNA PRESS> 0.00000 -216.84902 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 -999.50914 221.53320 -1221.04234 268.30464 DYNA PROP> 22.74827 -998.31591 229.12905 1.19323 -188.82391 DYNA INTERN> 89.43051 118.67906 0.00000 44.31734 44.86179 DYNA EXTERN> -188.48090 -1183.31124 0.00000 -146.53890 0.00000 DYNA PRESS> 0.00000 125.88261 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 -1000.16244 241.56117 -1241.72361 292.56103 DYNA PROP> 21.80681 -998.25098 248.54517 1.91146 -46.21478 DYNA INTERN> 82.63678 112.81336 0.00000 38.75371 36.38144 DYNA EXTERN> -165.45191 -1199.20474 0.00000 -147.65225 0.00000 DYNA PRESS> 0.00000 30.80985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.16244 241.56117 -1241.72361 292.56103 DYNA PROP> 21.80681 -998.39127 248.54517 1.77117 -46.21478 DYNA INTERN> 82.63678 112.81336 0.00000 38.75371 36.38144 DYNA EXTERN> -165.45191 -1199.20474 0.00000 -147.65225 0.00000 DYNA PRESS> 0.00000 30.80985 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 -1000.34427 241.86794 -1242.21221 292.93258 DYNA PROP> 21.07947 -998.17487 248.49105 2.16940 488.37757 DYNA INTERN> 87.23152 105.02695 0.00000 40.06145 38.73361 DYNA EXTERN> -181.80098 -1183.46273 0.00000 -148.00203 0.00000 DYNA PRESS> 0.00000 -325.58505 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 -1000.44919 232.20006 -1232.64925 281.22356 DYNA PROP> 20.82277 -998.25310 238.71716 2.19608 -12.34505 DYNA INTERN> 77.51136 114.95362 0.00000 37.42608 37.38299 DYNA EXTERN> -168.30068 -1182.65074 0.00000 -148.97188 0.00000 DYNA PRESS> 0.00000 8.23004 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> 908400 1816.80000 -1000.44919 232.20006 -1232.64925 281.22356 DYNA PROP> 20.82277 -996.82560 238.71716 3.62359 -12.34505 DYNA INTERN> 77.51136 114.95362 0.00000 37.42608 37.38299 DYNA EXTERN> -168.30068 -1182.65074 0.00000 -148.97188 0.00000 DYNA PRESS> 0.00000 8.23004 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 -999.50477 213.88525 -1213.39002 259.04200 DYNA PROP> 21.90868 -998.36332 221.26568 1.14145 424.06557 DYNA INTERN> 95.73773 114.20172 0.00000 39.41006 37.22397 DYNA EXTERN> -176.49763 -1169.86762 0.00000 -153.59825 0.00000 DYNA PRESS> 0.00000 -282.71038 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 -1000.51055 247.31904 -1247.82959 299.53454 DYNA PROP> 19.98800 -998.20866 253.62128 2.30190 17.62216 DYNA INTERN> 74.78259 107.57550 0.00000 37.41189 36.77321 DYNA EXTERN> -167.76517 -1182.65421 0.00000 -153.95341 0.00000 DYNA PRESS> 0.00000 -11.74811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.51055 247.31904 -1247.82959 299.53454 DYNA PROP> 19.98800 -998.39751 253.62128 2.11304 17.62216 DYNA INTERN> 74.78259 107.57550 0.00000 37.41189 36.77321 DYNA EXTERN> -167.76517 -1182.65421 0.00000 -153.95341 0.00000 DYNA PRESS> 0.00000 -11.74811 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 -1000.10399 243.06341 -1243.16740 294.38044 DYNA PROP> 20.93696 -998.36145 249.94270 1.74254 144.69108 DYNA INTERN> 75.24623 126.48599 0.00000 35.78084 32.28087 DYNA EXTERN> -183.51165 -1174.59522 0.00000 -154.85447 0.00000 DYNA PRESS> 0.00000 -96.46072 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 -1000.39340 243.94247 -1244.33586 295.44509 DYNA PROP> 20.70265 -998.12248 250.56050 2.27092 81.23399 DYNA INTERN> 77.51592 114.17860 0.00000 42.39079 38.50214 DYNA EXTERN> -191.31722 -1177.17293 0.00000 -148.43317 0.00000 DYNA PRESS> 0.00000 -54.15599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.39340 243.94247 -1244.33586 295.44509 DYNA PROP> 20.70265 -1001.60650 250.56050 -1.21310 81.23399 DYNA INTERN> 77.51592 114.17860 0.00000 42.39079 38.50214 DYNA EXTERN> -191.31722 -1177.17293 0.00000 -148.43317 0.00000 DYNA PRESS> 0.00000 -54.15599 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 -1000.45412 247.61828 -1248.07240 299.89696 DYNA PROP> 20.36635 -998.06237 254.12438 2.39174 -152.03624 DYNA INTERN> 76.75959 107.01515 0.00000 35.40761 46.56478 DYNA EXTERN> -179.25418 -1186.52996 0.00000 -148.03539 0.00000 DYNA PRESS> 0.00000 101.35749 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 -1000.61199 243.23269 -1243.84468 294.58546 DYNA PROP> 20.46680 -998.19324 249.72883 2.41875 457.27706 DYNA INTERN> 76.16748 104.25760 0.00000 38.97849 44.83868 DYNA EXTERN> -179.55596 -1177.55688 0.00000 -150.97409 0.00000 DYNA PRESS> 0.00000 -304.85137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.40950 244.40214 -1244.81164 296.00181 AVER PROP> 20.81472 -998.21188 250.99497 2.19762 249.41810 AVER INTERN> 78.84211 110.37119 0.00000 39.01205 36.30661 AVER EXTERN> -178.14247 -1181.06795 0.00000 -150.13318 0.00000 AVER PRESS> 0.00000 -166.27873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1818.00000 0.34763 8.76323 8.97880 10.61338 FLUC PROP> 0.62547 0.08430 8.56979 0.37365 258.66254 FLUC INTERN> 6.02769 6.84270 0.00000 4.86228 4.77699 FLUC EXTERN> 7.43485 7.90278 0.00000 2.86976 0.00000 FLUC PRESS> 0.00000 172.44169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26008765E-04 1.26008765E-04 E AT STEP 0 : -998.27495 -998.27495 CORR. COEFFICIENT : 0.43150772 0.43150772 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.61199 243.23269 -1243.84468 294.58546 DYNA PROP> 20.46680 -999.56331 249.72883 1.04868 457.27706 DYNA INTERN> 76.16748 104.25760 0.00000 38.97849 44.83868 DYNA EXTERN> -179.55596 -1177.55688 0.00000 -150.97409 0.00000 DYNA PRESS> 0.00000 -304.85137 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 -1000.58522 250.62448 -1251.20971 303.53785 DYNA PROP> 20.55444 -998.21733 257.08803 2.36790 281.80168 DYNA INTERN> 74.52800 103.96003 0.00000 31.86755 38.74424 DYNA EXTERN> -179.75274 -1166.45958 0.00000 -154.09721 0.00000 DYNA PRESS> 0.00000 -187.86778 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 -1000.59625 243.67270 -1244.26895 295.11836 DYNA PROP> 20.26801 -998.22235 250.11172 2.37390 156.22706 DYNA INTERN> 68.29019 104.64311 0.00000 45.25152 41.62671 DYNA EXTERN> -173.56239 -1176.47218 0.00000 -154.04591 0.00000 DYNA PRESS> 0.00000 -104.15138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.59625 243.67270 -1244.26895 295.11836 DYNA PROP> 20.26801 -996.72965 250.11172 3.86660 156.22706 DYNA INTERN> 68.29019 104.64311 0.00000 45.25152 41.62671 DYNA EXTERN> -173.56239 -1176.47218 0.00000 -154.04591 0.00000 DYNA PRESS> 0.00000 -104.15138 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 -1000.40580 236.27552 -1236.68132 286.15944 DYNA PROP> 20.74862 -998.25416 242.89136 2.15164 -2.83889 DYNA INTERN> 79.06108 123.65081 0.00000 37.66297 39.54643 DYNA EXTERN> -182.77965 -1181.25861 0.00000 -152.56434 0.00000 DYNA PRESS> 0.00000 1.89259 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 -1000.45533 248.25542 -1248.71075 300.66861 DYNA PROP> 20.55889 -998.19257 254.86585 2.26276 -12.54706 DYNA INTERN> 67.27976 110.47196 0.00000 43.33772 41.92712 DYNA EXTERN> -186.87993 -1175.63810 0.00000 -149.20927 0.00000 DYNA PRESS> 0.00000 8.36470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.45533 248.25542 -1248.71075 300.66861 DYNA PROP> 20.55889 -998.16683 254.86585 2.28850 -12.54706 DYNA INTERN> 67.27976 110.47196 0.00000 43.33772 41.92712 DYNA EXTERN> -186.87993 -1175.63810 0.00000 -149.20927 0.00000 DYNA PRESS> 0.00000 8.36470 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 -1000.20198 230.09684 -1230.29882 278.67629 DYNA PROP> 20.85181 -998.17275 236.95966 2.02923 432.68520 DYNA INTERN> 72.56942 131.78058 0.00000 38.78781 39.51426 DYNA EXTERN> -180.20285 -1185.75379 0.00000 -146.99425 0.00000 DYNA PRESS> 0.00000 -288.45680 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 -999.46381 232.54099 -1232.00480 281.63646 DYNA PROP> 21.73261 -998.08921 239.93009 1.37460 517.95874 DYNA INTERN> 82.56666 96.17497 0.00000 46.61722 47.42949 DYNA EXTERN> -192.68450 -1168.04619 0.00000 -144.06245 0.00000 DYNA PRESS> 0.00000 -345.30582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.46381 232.54099 -1232.00480 281.63646 DYNA PROP> 21.73261 -995.65110 239.93009 3.81271 517.95874 DYNA INTERN> 82.56666 96.17497 0.00000 46.61722 47.42949 DYNA EXTERN> -192.68450 -1168.04619 0.00000 -144.06245 0.00000 DYNA PRESS> 0.00000 -345.30582 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 -1000.08951 244.40452 -1244.49403 296.00469 DYNA PROP> 20.89750 -998.00580 251.27451 2.08371 366.37461 DYNA INTERN> 81.33683 99.09009 0.00000 36.71797 39.96049 DYNA EXTERN> -178.87010 -1181.47527 0.00000 -141.25404 0.00000 DYNA PRESS> 0.00000 -244.24974 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 -1000.26055 260.60350 -1260.86405 315.62370 DYNA PROP> 20.79717 -998.14985 267.23084 2.11070 362.15053 DYNA INTERN> 76.20802 104.87814 0.00000 29.84101 32.88533 DYNA EXTERN> -180.20198 -1180.48457 0.00000 -143.98999 0.00000 DYNA PRESS> 0.00000 -241.43369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.26055 260.60350 -1260.86405 315.62370 DYNA PROP> 20.79717 -997.19513 267.23084 3.06542 362.15053 DYNA INTERN> 76.20802 104.87814 0.00000 29.84101 32.88533 DYNA EXTERN> -180.20198 -1180.48457 0.00000 -143.98999 0.00000 DYNA PRESS> 0.00000 -241.43369 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 -1000.30967 247.86009 -1248.16976 300.18982 DYNA PROP> 20.75081 -998.29398 254.55929 2.01569 219.08833 DYNA INTERN> 74.11711 102.94552 0.00000 40.37272 41.00778 DYNA EXTERN> -184.72090 -1172.92928 0.00000 -148.96271 0.00000 DYNA PRESS> 0.00000 -146.05889 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 -999.91032 234.68010 -1234.59042 284.22720 DYNA PROP> 21.99813 -998.35362 242.13007 1.55670 -114.16286 DYNA INTERN> 80.55556 116.92099 0.00000 40.84317 43.51904 DYNA EXTERN> -185.96806 -1179.10379 0.00000 -151.35734 0.00000 DYNA PRESS> 0.00000 76.10857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.40834 243.94255 -1244.35089 295.44519 AVER PROP> 20.80405 -998.19372 250.58520 2.21462 242.49888 AVER INTERN> 77.48587 107.97328 0.00000 40.09922 38.06654 AVER EXTERN> -180.83389 -1178.48676 0.00000 -148.65516 0.00000 AVER PRESS> 0.00000 -161.66592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1820.00000 0.32084 8.70037 8.88777 10.53724 FLUC PROP> 0.56297 0.09000 8.50886 0.33494 251.52945 FLUC INTERN> 5.60972 7.25609 0.00000 4.51775 4.61977 FLUC EXTERN> 7.62736 6.89340 0.00000 4.61440 0.00000 FLUC PRESS> 0.00000 167.68630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.52674222E-05 7.52674222E-05 E AT STEP 0 : -998.23139 -998.23139 CORR. COEFFICIENT : 0.24140904 0.24140904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.91032 234.68010 -1234.59042 284.22720 DYNA PROP> 21.99813 -995.67103 242.13007 4.23929 -114.16286 DYNA INTERN> 80.55556 116.92099 0.00000 40.84317 43.51904 DYNA EXTERN> -185.96806 -1179.10379 0.00000 -151.35734 0.00000 DYNA PRESS> 0.00000 76.10857 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 -1000.61986 239.46901 -1240.08887 290.02717 DYNA PROP> 21.26488 -998.30685 246.39726 2.31301 536.94937 DYNA INTERN> 83.83207 109.74098 0.00000 37.91851 31.90294 DYNA EXTERN> -190.78023 -1157.57107 0.00000 -155.13208 0.00000 DYNA PRESS> 0.00000 -357.96625 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 -1000.66694 248.44343 -1249.11038 300.89632 DYNA PROP> 20.57212 -998.29933 255.23980 2.36762 260.68625 DYNA INTERN> 76.98282 107.93953 0.00000 37.05172 35.77666 DYNA EXTERN> -172.94425 -1179.97519 0.00000 -153.94166 0.00000 DYNA PRESS> 0.00000 -173.79083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03922 OLD TEMPERATURE - 300.8963 NEW TEMPERATURE - 324.9643 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6109154 VELOCITY : -2.33508973E-14 -2.65275419E-14 1.38764720E-02 ANGULAR MOMENTUM : -145.21198 49.522817 1.06710304E-09 KINETIC ENERGY : 0.33862649 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.21333 267.89704 -1249.11038 324.45710 DYNA PROP> 20.57212 -978.94294 274.69861 2.27039 262.99312 DYNA INTERN> 76.98282 107.93953 0.00000 37.05172 35.77666 DYNA EXTERN> -172.94425 -1179.97519 0.00000 -153.94166 0.00000 DYNA PRESS> 0.00000 -175.32875 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 -981.11572 249.40224 -1230.51795 302.05756 DYNA PROP> 21.22578 -978.47871 256.43545 2.63701 205.79794 DYNA INTERN> 83.59030 119.47557 0.00000 37.80490 38.08244 DYNA EXTERN> -167.60569 -1189.52067 0.00000 -152.34480 0.00000 DYNA PRESS> 0.00000 -137.19862 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 -980.90792 270.64923 -1251.55715 327.79034 DYNA PROP> 21.41341 -978.34811 277.91770 2.55981 322.42040 DYNA INTERN> 80.74907 113.11620 0.00000 31.47922 33.06474 DYNA EXTERN> -175.95246 -1184.96161 0.00000 -149.05232 0.00000 DYNA PRESS> 0.00000 -214.94694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97888 OLD TEMPERATURE - 327.7903 NEW TEMPERATURE - 314.0875 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6394267 VELOCITY : 7.97454266E-15 -6.45370812E-15 -6.27074222E-03 ANGULAR MOMENTUM : -49.090063 -16.615187 -3.67557701E-11 KINETIC ENERGY : 6.91513567E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.29722 259.25993 -1251.55715 313.99647 DYNA PROP> 21.41341 -989.87181 266.52569 2.42541 321.28768 DYNA INTERN> 80.74907 113.11620 0.00000 31.47922 33.06474 DYNA EXTERN> -175.95246 -1184.96161 0.00000 -149.05232 0.00000 DYNA PRESS> 0.00000 -214.19179 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 -991.83798 251.13898 -1242.97696 304.16097 DYNA PROP> 22.34482 -989.95581 258.64739 1.88217 -263.03139 DYNA INTERN> 80.26675 102.26597 0.00000 44.67359 33.06286 DYNA EXTERN> -179.16781 -1177.76899 0.00000 -146.30933 0.00000 DYNA PRESS> 0.00000 175.35426 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 -993.04398 248.30839 -1241.35237 300.73277 DYNA PROP> 20.79684 -989.71673 254.85883 3.32725 637.51932 DYNA INTERN> 68.19442 118.86017 0.00000 48.00684 42.28811 DYNA EXTERN> -193.07425 -1180.64210 0.00000 -144.98557 0.00000 DYNA PRESS> 0.00000 -425.01288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.04398 248.30839 -1241.35237 300.73277 DYNA PROP> 20.79684 -991.66780 254.85883 1.37619 637.51932 DYNA INTERN> 68.19442 118.86017 0.00000 48.00684 42.28811 DYNA EXTERN> -193.07425 -1180.64210 0.00000 -144.98557 0.00000 DYNA PRESS> 0.00000 -425.01288 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 -992.24939 252.73219 -1244.98158 306.09054 DYNA PROP> 22.24954 -989.85139 260.18526 2.39800 763.10514 DYNA INTERN> 86.14034 115.98062 0.00000 37.44483 42.22382 DYNA EXTERN> -188.23495 -1195.61377 0.00000 -142.92247 0.00000 DYNA PRESS> 0.00000 -508.73676 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 -992.41855 255.81200 -1248.23056 309.82059 DYNA PROP> 21.72675 -989.97777 263.16783 2.44079 54.68301 DYNA INTERN> 78.46340 114.27555 0.00000 38.16923 37.86773 DYNA EXTERN> -173.37345 -1196.25714 0.00000 -147.37587 0.00000 DYNA PRESS> 0.00000 -36.45534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.41855 255.81200 -1248.23056 309.82059 DYNA PROP> 21.72675 -990.40783 263.16783 2.01073 54.68301 DYNA INTERN> 78.46340 114.27555 0.00000 38.16923 37.86773 DYNA EXTERN> -173.37345 -1196.25714 0.00000 -147.37587 0.00000 DYNA PRESS> 0.00000 -36.45534 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 -993.10551 243.78114 -1236.88665 295.24970 DYNA PROP> 20.92567 -990.07010 250.63746 3.03541 248.84159 DYNA INTERN> 73.75954 116.79691 0.00000 41.91451 38.34731 DYNA EXTERN> -179.55402 -1174.27657 0.00000 -153.87433 0.00000 DYNA PRESS> 0.00000 -165.89439 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 -992.98184 246.59396 -1239.57581 298.65638 DYNA PROP> 21.27503 -990.03321 253.52613 2.94863 -93.09314 DYNA INTERN> 82.69494 108.02863 0.00000 39.51658 35.46313 DYNA EXTERN> -173.52699 -1180.06277 0.00000 -151.68932 0.00000 DYNA PRESS> 0.00000 62.06209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -991.70708 247.29968 -1239.00676 299.51109 AVER PROP> 21.69478 -989.29829 254.52720 2.40879 269.68953 AVER INTERN> 81.95237 113.46621 0.00000 40.50286 35.82328 AVER EXTERN> -181.38800 -1179.47852 0.00000 -149.88497 0.00000 AVER PRESS> 0.00000 -179.79302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1822.00000 6.31841 9.89083 9.22984 11.97904 FLUC PROP> 0.66801 6.33537 9.77463 0.41622 294.25600 FLUC INTERN> 6.22053 7.66063 0.00000 5.28778 4.41363 FLUC EXTERN> 7.44730 8.51948 0.00000 4.28556 0.00000 FLUC PRESS> 0.00000 196.17067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45545702E-03 2.45545702E-03 E AT STEP 0 : -990.52725 -990.52725 CORR. COEFFICIENT : 0.11188443 0.11188443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.98184 246.59396 -1239.57581 298.65638 DYNA PROP> 21.27503 -991.64555 253.52613 1.33630 -93.09314 DYNA INTERN> 82.69494 108.02863 0.00000 39.51658 35.46313 DYNA EXTERN> -173.52699 -1180.06277 0.00000 -151.68932 0.00000 DYNA PRESS> 0.00000 62.06209 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 -992.18495 229.87275 -1222.05770 278.40488 DYNA PROP> 22.62010 -990.10210 237.53407 2.08286 314.81574 DYNA INTERN> 84.42384 118.25475 0.00000 38.29478 40.99885 DYNA EXTERN> -174.11303 -1180.63184 0.00000 -149.28505 0.00000 DYNA PRESS> 0.00000 -209.87716 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 -992.26691 248.82261 -1241.08952 301.35556 DYNA PROP> 22.39342 -990.03712 256.24255 2.22979 203.39386 DYNA INTERN> 83.99099 114.66974 0.00000 39.56387 33.90713 DYNA EXTERN> -171.99067 -1191.17640 0.00000 -150.05418 0.00000 DYNA PRESS> 0.00000 -135.59591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.26691 248.82261 -1241.08952 301.35556 DYNA PROP> 22.39342 -990.89104 256.24255 1.37587 203.39386 DYNA INTERN> 83.99099 114.66974 0.00000 39.56387 33.90713 DYNA EXTERN> -171.99067 -1191.17640 0.00000 -150.05418 0.00000 DYNA PRESS> 0.00000 -135.59591 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 -992.28772 263.18980 -1255.47753 318.75604 DYNA PROP> 21.74409 -989.83132 270.55976 2.45640 481.72984 DYNA INTERN> 74.35007 116.41117 0.00000 35.52642 35.49077 DYNA EXTERN> -183.41049 -1184.83694 0.00000 -149.00853 0.00000 DYNA PRESS> 0.00000 -321.15323 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 -992.43590 256.19537 -1248.63127 310.28490 DYNA PROP> 21.39851 -989.76148 263.24629 2.67442 276.35639 DYNA INTERN> 79.44430 121.49049 0.00000 37.59845 33.59082 DYNA EXTERN> -180.76557 -1189.62976 0.00000 -150.36001 0.00000 DYNA PRESS> 0.00000 -184.23759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.43590 256.19537 -1248.63127 310.28490 DYNA PROP> 21.39851 -990.55823 263.24629 1.87767 276.35639 DYNA INTERN> 79.44430 121.49049 0.00000 37.59845 33.59082 DYNA EXTERN> -180.76557 -1189.62976 0.00000 -150.36001 0.00000 DYNA PRESS> 0.00000 -184.23759 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 -992.31314 248.57005 -1240.88319 301.04967 DYNA PROP> 21.50094 -989.78096 255.71089 2.53218 240.77142 DYNA INTERN> 79.27386 113.71992 0.00000 38.26026 37.84412 DYNA EXTERN> -185.76738 -1172.17771 0.00000 -152.03625 0.00000 DYNA PRESS> 0.00000 -160.51428 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 -992.17907 252.21042 -1244.38949 305.45862 DYNA PROP> 21.56658 -989.69567 259.45850 2.48339 -118.93908 DYNA INTERN> 73.09823 114.70839 0.00000 39.78606 37.74776 DYNA EXTERN> -182.42805 -1176.73159 0.00000 -150.57028 0.00000 DYNA PRESS> 0.00000 79.29272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911600 1823.20000 -992.17907 252.21042 -1244.38949 305.45862 DYNA PROP> 21.56658 -991.48683 259.45850 0.69224 -118.93908 DYNA INTERN> 73.09823 114.70839 0.00000 39.78606 37.74776 DYNA EXTERN> -182.42805 -1176.73159 0.00000 -150.57028 0.00000 DYNA PRESS> 0.00000 79.29272 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 -992.90040 256.55004 -1249.45044 310.71445 DYNA PROP> 20.92649 -989.69900 263.13173 3.20140 -31.60470 DYNA INTERN> 77.24991 120.91930 0.00000 37.78277 33.97848 DYNA EXTERN> -186.17140 -1182.20979 0.00000 -150.99970 0.00000 DYNA PRESS> 0.00000 21.06980 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 -992.08636 242.90701 -1234.99337 294.19102 DYNA PROP> 22.39072 -989.85901 250.43419 2.22735 -171.19691 DYNA INTERN> 84.38052 108.06450 0.00000 48.94471 34.15468 DYNA EXTERN> -180.94374 -1179.76298 0.00000 -149.83105 0.00000 DYNA PRESS> 0.00000 114.13128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99135 OLD TEMPERATURE - 294.1910 NEW TEMPERATURE - 289.1252 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9925861 VELOCITY : -3.61346859E-15 1.85243690E-14 3.33981831E-05 ANGULAR MOMENTUM : 182.94746 32.502118 -6.86229521E-10 KINETIC ENERGY : 1.96159114E-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> 911800 1823.60000 -996.35826 238.63511 -1234.99337 289.01720 DYNA PROP> 22.39072 -993.85256 246.16110 2.50570 -171.73466 DYNA INTERN> 84.38052 108.06450 0.00000 48.94471 34.15468 DYNA EXTERN> -180.94374 -1179.76298 0.00000 -149.83105 0.00000 DYNA PRESS> 0.00000 114.48977 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 -997.24714 258.57133 -1255.81847 313.16249 DYNA PROP> 20.86244 -994.28889 265.40638 2.95825 167.44015 DYNA INTERN> 79.27779 104.27413 0.00000 41.43881 32.15193 DYNA EXTERN> -169.98344 -1191.86731 0.00000 -151.11038 0.00000 DYNA PRESS> 0.00000 -111.62677 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 -996.97041 248.00814 -1244.97855 300.36913 DYNA PROP> 21.62444 -994.39940 255.11649 2.57101 -56.20041 DYNA INTERN> 81.37765 108.87665 0.00000 38.78196 35.47379 DYNA EXTERN> -173.17854 -1181.82370 0.00000 -154.48636 0.00000 DYNA PRESS> 0.00000 37.46694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.17227 247.29786 -1240.47013 299.50889 AVER PROP> 21.82645 -990.73251 254.61807 2.43976 247.90626 AVER INTERN> 82.38899 115.36895 0.00000 38.52812 36.49006 AVER EXTERN> -178.64299 -1183.97194 0.00000 -150.63132 0.00000 AVER PRESS> 0.00000 -165.27084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1824.00000 1.82680 8.89776 9.22937 10.77631 FLUC PROP> 0.70295 1.78981 8.64331 0.45075 251.22474 FLUC INTERN> 6.58290 6.72643 0.00000 4.51143 4.19601 FLUC EXTERN> 7.04254 6.96151 0.00000 1.63791 0.00000 FLUC PRESS> 0.00000 167.48316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.10964649E-03 -4.10964649E-03 E AT STEP 0 : -988.67563 -988.67563 CORR. COEFFICIENT : -0.66283869 -0.66283869 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97041 248.00814 -1244.97855 300.36913 DYNA PROP> 21.62444 -996.04861 255.11649 0.92181 -56.20041 DYNA INTERN> 81.37765 108.87665 0.00000 38.78196 35.47379 DYNA EXTERN> -173.17854 -1181.82370 0.00000 -154.48636 0.00000 DYNA PRESS> 0.00000 37.46694 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 -996.80049 253.69695 -1250.49744 307.25899 DYNA PROP> 21.97851 -994.32407 260.82803 2.47641 152.77127 DYNA INTERN> 84.06479 107.15432 0.00000 45.93448 31.60978 DYNA EXTERN> -187.23548 -1179.72356 0.00000 -152.30176 0.00000 DYNA PRESS> 0.00000 -101.84751 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 -995.93615 247.98487 -1243.92102 300.34094 DYNA PROP> 22.94731 -994.17714 255.76705 1.75902 328.47770 DYNA INTERN> 89.04045 105.74790 0.00000 34.63834 34.66498 DYNA EXTERN> -177.23804 -1184.11666 0.00000 -146.65798 0.00000 DYNA PRESS> 0.00000 -218.98513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.93615 247.98487 -1243.92102 300.34094 DYNA PROP> 22.94731 -992.52796 255.76705 3.40819 328.47770 DYNA INTERN> 89.04045 105.74790 0.00000 34.63834 34.66498 DYNA EXTERN> -177.23804 -1184.11666 0.00000 -146.65798 0.00000 DYNA PRESS> 0.00000 -218.98513 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 -996.88843 248.82968 -1245.71811 301.36412 DYNA PROP> 21.06105 -994.14837 255.65306 2.74006 116.80354 DYNA INTERN> 77.06943 112.54086 0.00000 28.05345 40.59900 DYNA EXTERN> -170.39258 -1186.77915 0.00000 -146.80912 0.00000 DYNA PRESS> 0.00000 -77.86903 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 -996.35817 238.86531 -1235.22348 289.29601 DYNA PROP> 22.45249 -994.15419 246.34860 2.20398 509.59843 DYNA INTERN> 92.17137 117.13010 0.00000 38.23667 37.95502 DYNA EXTERN> -189.39518 -1180.73895 0.00000 -150.58251 0.00000 DYNA PRESS> 0.00000 -339.73228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.35817 238.86531 -1235.22348 289.29601 DYNA PROP> 22.45249 -994.22542 246.34860 2.13274 509.59843 DYNA INTERN> 92.17137 117.13010 0.00000 38.23667 37.95502 DYNA EXTERN> -189.39518 -1180.73895 0.00000 -150.58251 0.00000 DYNA PRESS> 0.00000 -339.73228 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 -996.28234 247.97423 -1244.25658 300.32806 DYNA PROP> 22.68112 -994.29127 255.54619 1.99108 -95.90730 DYNA INTERN> 90.39361 112.07347 0.00000 34.86566 29.36475 DYNA EXTERN> -180.37440 -1181.19910 0.00000 -149.38058 0.00000 DYNA PRESS> 0.00000 63.93820 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 -996.84981 253.08952 -1249.93933 306.52332 DYNA PROP> 21.88940 -994.14613 260.01105 2.70369 407.45181 DYNA INTERN> 72.01407 114.51661 0.00000 37.96238 37.51016 DYNA EXTERN> -183.63298 -1179.54775 0.00000 -148.76183 0.00000 DYNA PRESS> 0.00000 -271.63454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.84981 253.08952 -1249.93933 306.52332 DYNA PROP> 21.88940 -996.76129 260.01105 0.08852 407.45181 DYNA INTERN> 72.01407 114.51661 0.00000 37.96238 37.51016 DYNA EXTERN> -183.63298 -1179.54775 0.00000 -148.76183 0.00000 DYNA PRESS> 0.00000 -271.63454 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 -996.75007 253.95187 -1250.70194 307.56773 DYNA PROP> 21.94775 -994.15523 261.13032 2.59484 -19.10139 DYNA INTERN> 88.06777 106.36851 0.00000 37.02912 40.27613 DYNA EXTERN> -182.86138 -1186.77231 0.00000 -152.80978 0.00000 DYNA PRESS> 0.00000 12.73426 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 -996.90205 245.46631 -1242.36836 297.29065 DYNA PROP> 21.93843 -994.18111 252.57155 2.72095 237.99015 DYNA INTERN> 91.03061 113.38614 0.00000 38.43531 36.06937 DYNA EXTERN> -188.48866 -1181.89626 0.00000 -150.90487 0.00000 DYNA PRESS> 0.00000 -158.66010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90205 245.46631 -1242.36836 297.29065 DYNA PROP> 21.93843 -994.82727 252.57155 2.07478 237.99015 DYNA INTERN> 91.03061 113.38614 0.00000 38.43531 36.06937 DYNA EXTERN> -188.48866 -1181.89626 0.00000 -150.90487 0.00000 DYNA PRESS> 0.00000 -158.66010 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 -996.76794 259.53263 -1256.30057 314.32674 DYNA PROP> 21.91436 -994.08862 266.78396 2.67932 239.98767 DYNA INTERN> 79.07473 107.74768 0.00000 38.78461 33.25040 DYNA EXTERN> -173.01496 -1193.78728 0.00000 -148.35576 0.00000 DYNA PRESS> 0.00000 -159.99178 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 -996.72404 243.34754 -1240.07158 294.72456 DYNA PROP> 21.96933 -994.14667 250.63909 2.57737 1.80742 DYNA INTERN> 84.13160 108.78875 0.00000 43.03889 34.16918 DYNA EXTERN> -179.51811 -1185.18588 0.00000 -145.49602 0.00000 DYNA PRESS> 0.00000 -1.20495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.61736 247.07580 -1243.69317 299.23995 AVER PROP> 21.92308 -994.19363 254.34625 2.42373 263.71024 AVER INTERN> 83.53685 112.14441 0.00000 39.59857 36.29584 AVER EXTERN> -180.45609 -1185.05522 0.00000 -149.75752 0.00000 AVER PRESS> 0.00000 -175.80683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1826.00000 0.35884 8.19878 8.40844 9.92976 FLUC PROP> 0.59993 0.09238 7.99810 0.38139 257.37323 FLUC INTERN> 5.96119 7.43149 0.00000 4.56611 4.30915 FLUC EXTERN> 5.96582 5.21948 0.00000 2.50918 0.00000 FLUC PRESS> 0.00000 171.58216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60243182E-04 1.60243182E-04 E AT STEP 0 : -994.27383 -994.27383 CORR. COEFFICIENT : 0.50071530 0.50071530 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72404 243.34754 -1240.07158 294.72456 DYNA PROP> 21.96933 -994.55791 250.63909 2.16613 1.80742 DYNA INTERN> 84.13160 108.78875 0.00000 43.03889 34.16918 DYNA EXTERN> -179.51811 -1185.18588 0.00000 -145.49602 0.00000 DYNA PRESS> 0.00000 -1.20495 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 -997.60605 263.31353 -1260.91958 318.90588 DYNA PROP> 20.35524 -994.10475 269.84680 3.50130 15.86712 DYNA INTERN> 70.47222 99.01020 0.00000 39.22200 34.10812 DYNA EXTERN> -158.57929 -1197.65989 0.00000 -147.49293 0.00000 DYNA PRESS> 0.00000 -10.57808 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 -995.93766 229.10662 -1225.04428 277.47700 DYNA PROP> 22.82768 -994.28081 237.26318 1.65685 30.61550 DYNA INTERN> 81.96452 110.37250 0.00000 45.65047 46.82645 DYNA EXTERN> -177.41159 -1183.05755 0.00000 -149.38907 0.00000 DYNA PRESS> 0.00000 -20.41033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.93766 229.10662 -1225.04428 277.47700 DYNA PROP> 22.82768 -995.84126 237.26318 0.09640 30.61550 DYNA INTERN> 81.96452 110.37250 0.00000 45.65047 46.82645 DYNA EXTERN> -177.41159 -1183.05755 0.00000 -149.38907 0.00000 DYNA PRESS> 0.00000 -20.41033 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 -996.99347 261.14104 -1258.13452 316.27473 DYNA PROP> 21.40875 -994.14227 268.35760 2.85121 120.85449 DYNA INTERN> 73.94991 111.71263 0.00000 37.71915 39.01317 DYNA EXTERN> -178.81634 -1192.63454 0.00000 -149.07850 0.00000 DYNA PRESS> 0.00000 -80.56966 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 -996.38484 244.09485 -1240.47969 295.62964 DYNA PROP> 22.60610 -994.10522 251.78088 2.27962 83.27739 DYNA INTERN> 86.17716 117.20839 0.00000 49.77533 32.14464 DYNA EXTERN> -186.86585 -1189.31098 0.00000 -149.60837 0.00000 DYNA PRESS> 0.00000 -55.51826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.38484 244.09485 -1240.47969 295.62964 DYNA PROP> 22.60610 -993.48840 251.78088 2.89644 83.27739 DYNA INTERN> 86.17716 117.20839 0.00000 49.77533 32.14464 DYNA EXTERN> -186.86585 -1189.31098 0.00000 -149.60837 0.00000 DYNA PRESS> 0.00000 -55.51826 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 -997.04406 250.78604 -1247.83010 303.73352 DYNA PROP> 21.42557 -994.02639 257.69029 3.01767 335.62887 DYNA INTERN> 83.96660 111.49169 0.00000 46.71072 38.45389 DYNA EXTERN> -202.40616 -1178.98277 0.00000 -147.06406 0.00000 DYNA PRESS> 0.00000 -223.75258 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 -996.62964 252.76667 -1249.39631 306.13231 DYNA PROP> 21.82573 -994.19327 260.10452 2.43637 143.18489 DYNA INTERN> 82.54512 108.09926 0.00000 34.75664 32.65310 DYNA EXTERN> -176.13905 -1185.96719 0.00000 -145.34420 0.00000 DYNA PRESS> 0.00000 -95.45659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.62964 252.76667 -1249.39631 306.13231 DYNA PROP> 21.82573 -996.96252 260.10452 -0.33288 143.18489 DYNA INTERN> 82.54512 108.09926 0.00000 34.75664 32.65310 DYNA EXTERN> -176.13905 -1185.96719 0.00000 -145.34420 0.00000 DYNA PRESS> 0.00000 -95.45659 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 -995.74720 217.81806 -1213.56526 263.80514 DYNA PROP> 23.38834 -994.20475 225.96777 1.54245 53.87530 DYNA INTERN> 85.98495 117.84606 0.00000 48.50469 39.17850 DYNA EXTERN> -178.04500 -1178.54568 0.00000 -148.48878 0.00000 DYNA PRESS> 0.00000 -35.91687 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 -996.51116 248.25693 -1244.76810 300.67045 DYNA PROP> 22.22836 -994.13912 255.78576 2.37204 316.15191 DYNA INTERN> 83.39540 105.01843 0.00000 40.86093 40.46169 DYNA EXTERN> -173.61259 -1192.79398 0.00000 -148.09798 0.00000 DYNA PRESS> 0.00000 -210.76794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.51116 248.25693 -1244.76810 300.67045 DYNA PROP> 22.22836 -994.58918 255.78576 1.92198 316.15191 DYNA INTERN> 83.39540 105.01843 0.00000 40.86093 40.46169 DYNA EXTERN> -173.61259 -1192.79398 0.00000 -148.09798 0.00000 DYNA PRESS> 0.00000 -210.76794 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 -996.78682 245.78291 -1242.56973 297.67409 DYNA PROP> 21.93198 -994.27469 253.25142 2.51214 450.53677 DYNA INTERN> 83.66946 113.94497 0.00000 37.22979 39.49256 DYNA EXTERN> -182.94158 -1182.23296 0.00000 -151.73198 0.00000 DYNA PRESS> 0.00000 -300.35785 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 -996.30946 239.25983 -1235.56929 289.77382 DYNA PROP> 22.51222 -994.24125 246.97842 2.06821 875.93688 DYNA INTERN> 89.01430 105.30880 0.00000 41.76399 34.12512 DYNA EXTERN> -178.26574 -1177.65492 0.00000 -149.86085 0.00000 DYNA PRESS> 0.00000 -583.95792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.63251 246.36305 -1242.99556 298.37672 AVER PROP> 22.12724 -994.15056 253.80902 2.48195 246.13820 AVER INTERN> 84.05302 110.66467 0.00000 42.18770 37.48379 AVER EXTERN> -182.91184 -1185.88180 0.00000 -148.59111 0.00000 AVER PRESS> 0.00000 -164.09213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1828.00000 0.37894 8.27968 8.52401 10.02774 FLUC PROP> 0.61453 0.06548 8.04249 0.40857 267.57950 FLUC INTERN> 6.24961 6.58876 0.00000 4.00195 4.28773 FLUC EXTERN> 7.23193 6.51317 0.00000 1.96991 0.00000 FLUC PRESS> 0.00000 178.38634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76653870E-05 1.76653870E-05 E AT STEP 0 : -994.15940 -994.15940 CORR. COEFFICIENT : 7.78833368E-02 7.78833368E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.30946 239.25983 -1235.56929 289.77382 DYNA PROP> 22.51222 -993.28192 246.97842 3.02754 875.93688 DYNA INTERN> 89.01430 105.30880 0.00000 41.76399 34.12512 DYNA EXTERN> -178.26574 -1177.65492 0.00000 -149.86085 0.00000 DYNA PRESS> 0.00000 -583.95792 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 -997.44118 243.89114 -1241.33232 295.38292 DYNA PROP> 20.64822 -994.10751 250.18327 3.33366 352.82315 DYNA INTERN> 83.21139 107.27171 0.00000 45.13187 37.08946 DYNA EXTERN> -184.45773 -1178.19321 0.00000 -151.38582 0.00000 DYNA PRESS> 0.00000 -235.21543 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 -996.41800 249.93873 -1246.35672 302.70731 DYNA PROP> 21.77179 -994.34109 257.25121 2.07691 294.04888 DYNA INTERN> 80.47228 111.14864 0.00000 39.03800 36.59896 DYNA EXTERN> -187.71736 -1173.21460 0.00000 -152.68264 0.00000 DYNA PRESS> 0.00000 -196.03258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.41800 249.93873 -1246.35672 302.70731 DYNA PROP> 21.77179 -995.04845 257.25121 1.36954 294.04888 DYNA INTERN> 80.47228 111.14864 0.00000 39.03800 36.59896 DYNA EXTERN> -187.71736 -1173.21460 0.00000 -152.68264 0.00000 DYNA PRESS> 0.00000 -196.03258 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 -996.86923 244.75910 -1241.62833 296.43413 DYNA PROP> 21.48856 -994.18563 251.62952 2.68361 -71.69032 DYNA INTERN> 76.39014 106.94903 0.00000 43.46973 37.90179 DYNA EXTERN> -172.29916 -1186.29101 0.00000 -147.74886 0.00000 DYNA PRESS> 0.00000 47.79354 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 -996.64294 252.08519 -1248.72812 305.30695 DYNA PROP> 21.07211 -994.12547 258.94567 2.51747 -277.10391 DYNA INTERN> 83.14443 108.33898 0.00000 36.13399 40.28640 DYNA EXTERN> -178.63869 -1193.80530 0.00000 -144.18792 0.00000 DYNA PRESS> 0.00000 184.73594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.64294 252.08519 -1248.72812 305.30695 DYNA PROP> 21.07211 -995.73288 258.94567 0.91005 -277.10391 DYNA INTERN> 83.14443 108.33898 0.00000 36.13399 40.28640 DYNA EXTERN> -178.63869 -1193.80530 0.00000 -144.18792 0.00000 DYNA PRESS> 0.00000 184.73594 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 -996.17643 239.13902 -1235.31545 289.62750 DYNA PROP> 22.25835 -994.07959 246.78157 2.09684 567.96152 DYNA INTERN> 85.11755 123.92861 0.00000 36.11204 37.68977 DYNA EXTERN> -178.94431 -1195.66486 0.00000 -143.55425 0.00000 DYNA PRESS> 0.00000 -378.64101 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 -995.49979 235.90023 -1231.40002 285.70492 DYNA PROP> 22.88889 -994.23814 244.30229 1.26166 91.53916 DYNA INTERN> 89.48725 123.85292 0.00000 31.06935 45.95501 DYNA EXTERN> -188.25813 -1186.25202 0.00000 -147.25440 0.00000 DYNA PRESS> 0.00000 -61.02611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.49979 235.90023 -1231.40002 285.70492 DYNA PROP> 22.88889 -993.70399 244.30229 1.79580 91.53916 DYNA INTERN> 89.48725 123.85292 0.00000 31.06935 45.95501 DYNA EXTERN> -188.25813 -1186.25202 0.00000 -147.25440 0.00000 DYNA PRESS> 0.00000 -61.02611 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 -996.67057 244.40150 -1241.07207 296.00104 DYNA PROP> 21.46364 -994.18696 251.58928 2.48361 -169.48764 DYNA INTERN> 80.47276 106.85453 0.00000 40.93632 36.24844 DYNA EXTERN> -173.45324 -1181.35877 0.00000 -150.77211 0.00000 DYNA PRESS> 0.00000 112.99176 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 -996.63858 236.87613 -1233.51471 286.88686 DYNA PROP> 22.36915 -994.15032 244.28044 2.48826 -49.84726 DYNA INTERN> 86.56160 104.70498 0.00000 44.36382 40.49762 DYNA EXTERN> -178.71323 -1178.13615 0.00000 -152.79335 0.00000 DYNA PRESS> 0.00000 33.23151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63858 236.87613 -1233.51471 286.88686 DYNA PROP> 22.36915 -992.92448 244.28044 3.71410 -49.84726 DYNA INTERN> 86.56160 104.70498 0.00000 44.36382 40.49762 DYNA EXTERN> -178.71323 -1178.13615 0.00000 -152.79335 0.00000 DYNA PRESS> 0.00000 33.23151 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 -996.90263 246.64401 -1243.54664 298.71700 DYNA PROP> 21.04147 -994.08305 253.30344 2.81958 99.63695 DYNA INTERN> 76.70429 112.20932 0.00000 38.26804 35.88079 DYNA EXTERN> -179.58452 -1177.15348 0.00000 -149.87108 0.00000 DYNA PRESS> 0.00000 -66.42463 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 -996.45929 250.95216 -1247.41146 303.93471 DYNA PROP> 21.88009 -994.22842 258.36884 2.23087 -155.53177 DYNA INTERN> 80.51493 116.59526 0.00000 34.68878 33.88880 DYNA EXTERN> -171.79980 -1190.96246 0.00000 -150.33697 0.00000 DYNA PRESS> 0.00000 103.68785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.56153 243.21837 -1239.77990 294.56812 AVER PROP> 21.65727 -994.15077 250.45013 2.41075 256.45923 AVER INTERN> 82.91702 111.69252 0.00000 39.73976 37.98380 AVER EXTERN> -178.89207 -1184.01066 0.00000 -149.21026 0.00000 AVER PRESS> 0.00000 -170.97282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1830.00000 0.40492 8.17289 8.43711 9.89840 FLUC PROP> 0.66461 0.07537 7.91995 0.43902 286.73421 FLUC INTERN> 6.50350 6.76482 0.00000 4.33136 4.14339 FLUC EXTERN> 6.06186 8.12227 0.00000 3.11074 0.00000 FLUC PRESS> 0.00000 191.15614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.53212081E-05 6.53212081E-05 E AT STEP 0 : -994.18346 -994.18346 CORR. COEFFICIENT : 0.25018562 0.25018562 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.45929 250.95216 -1247.41146 303.93471 DYNA PROP> 21.88009 -993.47729 258.36884 2.98200 -155.53177 DYNA INTERN> 80.51493 116.59526 0.00000 34.68878 33.88880 DYNA EXTERN> -171.79980 -1190.96246 0.00000 -150.33697 0.00000 DYNA PRESS> 0.00000 103.68785 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 -996.35648 235.84005 -1232.19654 285.63204 DYNA PROP> 21.99975 -994.24897 243.34775 2.10751 116.90174 DYNA INTERN> 87.02693 116.49078 0.00000 34.41593 37.40298 DYNA EXTERN> -173.29237 -1182.83753 0.00000 -151.40326 0.00000 DYNA PRESS> 0.00000 -77.93450 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 -996.77626 246.94428 -1243.72054 299.08066 DYNA PROP> 21.82379 -994.21745 254.12739 2.55881 730.93697 DYNA INTERN> 92.42852 101.08612 0.00000 38.64936 39.71023 DYNA EXTERN> -181.47752 -1180.39744 0.00000 -153.71981 0.00000 DYNA PRESS> 0.00000 -487.29131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.77626 246.94428 -1243.72054 299.08066 DYNA PROP> 21.82379 -993.99927 254.12739 2.77699 730.93697 DYNA INTERN> 92.42852 101.08612 0.00000 38.64936 39.71023 DYNA EXTERN> -181.47752 -1180.39744 0.00000 -153.71981 0.00000 DYNA PRESS> 0.00000 -487.29131 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 -996.73917 246.93880 -1243.67797 299.07403 DYNA PROP> 21.61095 -994.11351 254.09879 2.62566 19.79613 DYNA INTERN> 78.27915 96.42427 0.00000 37.75661 39.91801 DYNA EXTERN> -166.73958 -1178.08115 0.00000 -151.23529 0.00000 DYNA PRESS> 0.00000 -13.19742 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 -996.89575 257.79407 -1254.68982 312.22112 DYNA PROP> 21.26479 -994.01214 264.85926 2.88362 781.91824 DYNA INTERN> 80.18744 99.25552 0.00000 42.36975 41.92518 DYNA EXTERN> -199.05175 -1169.46330 0.00000 -149.91266 0.00000 DYNA PRESS> 0.00000 -521.27883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.89575 257.79407 -1254.68982 312.22112 DYNA PROP> 21.26479 -994.89764 264.85926 1.99812 781.91824 DYNA INTERN> 80.18744 99.25552 0.00000 42.36975 41.92518 DYNA EXTERN> -199.05175 -1169.46330 0.00000 -149.91266 0.00000 DYNA PRESS> 0.00000 -521.27883 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 -996.46005 252.36740 -1248.82746 305.64875 DYNA PROP> 21.89668 -994.07662 259.79612 2.38344 -155.42287 DYNA INTERN> 82.14644 119.03850 0.00000 36.84932 32.25369 DYNA EXTERN> -194.03755 -1178.50125 0.00000 -146.57660 0.00000 DYNA PRESS> 0.00000 103.61525 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 -996.90023 254.26837 -1251.16860 307.95106 DYNA PROP> 21.59781 -993.92252 261.45320 2.97771 424.12644 DYNA INTERN> 79.65223 117.13676 0.00000 40.56766 41.85450 DYNA EXTERN> -190.88878 -1196.89597 0.00000 -142.59501 0.00000 DYNA PRESS> 0.00000 -282.75096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90023 254.26837 -1251.16860 307.95106 DYNA PROP> 21.59781 -994.49280 261.45320 2.40743 424.12644 DYNA INTERN> 79.65223 117.13676 0.00000 40.56766 41.85450 DYNA EXTERN> -190.88878 -1196.89597 0.00000 -142.59501 0.00000 DYNA PRESS> 0.00000 -282.75096 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 -996.23938 241.33679 -1237.57616 292.28928 DYNA PROP> 22.51276 -994.03776 249.24188 2.20162 -89.17184 DYNA INTERN> 75.04210 113.74588 0.00000 53.63950 40.99519 DYNA EXTERN> -180.75277 -1197.47118 0.00000 -142.77488 0.00000 DYNA PRESS> 0.00000 59.44789 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 -996.56240 250.89045 -1247.45285 303.85997 DYNA PROP> 22.02552 -994.06811 258.49248 2.49429 526.24707 DYNA INTERN> 90.35070 97.73121 0.00000 44.53628 43.08927 DYNA EXTERN> -183.98434 -1188.99927 0.00000 -150.17670 0.00000 DYNA PRESS> 0.00000 -350.83138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.56240 250.89045 -1247.45285 303.85997 DYNA PROP> 22.02552 -995.10599 258.49248 1.45641 526.24707 DYNA INTERN> 90.35070 97.73121 0.00000 44.53628 43.08927 DYNA EXTERN> -183.98434 -1188.99927 0.00000 -150.17670 0.00000 DYNA PRESS> 0.00000 -350.83138 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 -996.80243 265.47056 -1262.27299 321.51832 DYNA PROP> 21.86677 -994.12673 272.93022 2.67571 896.80591 DYNA INTERN> 85.49135 107.53378 0.00000 30.82703 30.08046 DYNA EXTERN> -191.11057 -1171.58334 0.00000 -153.51170 0.00000 DYNA PRESS> 0.00000 -597.87061 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 -997.03364 248.34769 -1245.38133 300.78036 DYNA PROP> 21.48255 -994.30231 255.60374 2.73133 121.05882 DYNA INTERN> 75.59398 120.63227 0.00000 36.64764 31.86597 DYNA EXTERN> -174.77108 -1183.58285 0.00000 -151.76726 0.00000 DYNA PRESS> 0.00000 -80.70588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.60294 244.35140 -1240.95434 295.94035 AVER PROP> 21.94029 -994.11748 251.81027 2.48546 239.31424 AVER INTERN> 82.77403 112.22599 0.00000 39.56353 37.16747 AVER EXTERN> -180.62307 -1182.87497 0.00000 -149.18732 0.00000 AVER PRESS> 0.00000 -159.54282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1832.00000 0.37395 8.38038 8.62110 10.14970 FLUC PROP> 0.67526 0.09350 8.18040 0.40437 294.56770 FLUC INTERN> 6.18780 6.88345 0.00000 4.57876 4.42657 FLUC EXTERN> 7.62143 10.14423 0.00000 3.56719 0.00000 FLUC PRESS> 0.00000 196.37847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03226646E-04 1.03226646E-04 E AT STEP 0 : -994.16915 -994.16915 CORR. COEFFICIENT : 0.31869216 0.31869216 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.03364 248.34769 -1245.38133 300.78036 DYNA PROP> 21.48255 -997.34397 255.60374 -0.31033 121.05882 DYNA INTERN> 75.59398 120.63227 0.00000 36.64764 31.86597 DYNA EXTERN> -174.77108 -1183.58285 0.00000 -151.76726 0.00000 DYNA PRESS> 0.00000 -80.70588 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 -996.63723 248.24780 -1244.88502 300.65939 DYNA PROP> 22.44333 -994.28077 255.93650 2.35646 41.67116 DYNA INTERN> 81.62008 115.34376 0.00000 37.37317 32.38339 DYNA EXTERN> -178.36863 -1181.31437 0.00000 -151.92241 0.00000 DYNA PRESS> 0.00000 -27.78077 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 -996.96345 248.67644 -1245.63990 301.17853 DYNA PROP> 22.02826 -994.13001 256.08168 2.83345 80.93806 DYNA INTERN> 76.44051 102.71288 0.00000 44.57080 37.96290 DYNA EXTERN> -174.03623 -1179.65139 0.00000 -153.63936 0.00000 DYNA PRESS> 0.00000 -53.95871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.96345 248.67644 -1245.63990 301.17853 DYNA PROP> 22.02826 -990.67615 256.08168 6.28730 80.93806 DYNA INTERN> 76.44051 102.71288 0.00000 44.57080 37.96290 DYNA EXTERN> -174.03623 -1179.65139 0.00000 -153.63936 0.00000 DYNA PRESS> 0.00000 -53.95871 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 -996.63018 245.49302 -1242.12320 297.32300 DYNA PROP> 22.89475 -994.32186 253.40728 2.30832 29.19263 DYNA INTERN> 93.65056 107.30676 0.00000 36.40813 36.57133 DYNA EXTERN> -181.52053 -1180.89983 0.00000 -153.63962 0.00000 DYNA PRESS> 0.00000 -19.46175 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 -997.56994 257.29144 -1254.86138 311.61238 DYNA PROP> 21.39331 -994.26993 264.21278 3.30001 450.35015 DYNA INTERN> 79.38369 108.38681 0.00000 40.41534 32.55663 DYNA EXTERN> -173.71276 -1187.19029 0.00000 -154.70080 0.00000 DYNA PRESS> 0.00000 -300.23343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56994 257.29144 -1254.86138 311.61238 DYNA PROP> 21.39331 -996.24679 264.21278 1.32314 450.35015 DYNA INTERN> 79.38369 108.38681 0.00000 40.41534 32.55663 DYNA EXTERN> -173.71276 -1187.19029 0.00000 -154.70080 0.00000 DYNA PRESS> 0.00000 -300.23343 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 -996.49689 245.69299 -1242.18988 297.56519 DYNA PROP> 21.45053 -994.21420 253.29036 2.28269 224.15402 DYNA INTERN> 71.62025 111.98513 0.00000 34.59374 36.66978 DYNA EXTERN> -170.11256 -1174.85431 0.00000 -152.09190 0.00000 DYNA PRESS> 0.00000 -149.43601 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 -995.64621 234.47278 -1230.11898 283.97610 DYNA PROP> 23.24198 -994.26920 242.92546 1.37701 40.36388 DYNA INTERN> 95.51830 115.78529 0.00000 34.01358 43.85333 DYNA EXTERN> -182.80652 -1186.04874 0.00000 -150.43423 0.00000 DYNA PRESS> 0.00000 -26.90925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.64621 234.47278 -1230.11898 283.97610 DYNA PROP> 23.24198 -991.43663 242.92546 4.20958 40.36388 DYNA INTERN> 95.51830 115.78529 0.00000 34.01358 43.85333 DYNA EXTERN> -182.80652 -1186.04874 0.00000 -150.43423 0.00000 DYNA PRESS> 0.00000 -26.90925 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 -996.47483 250.98721 -1247.46204 303.97716 DYNA PROP> 21.69513 -994.13553 258.55513 2.33929 60.13394 DYNA INTERN> 75.79402 125.27986 0.00000 34.78876 30.06211 DYNA EXTERN> -184.92820 -1177.60352 0.00000 -150.85506 0.00000 DYNA PRESS> 0.00000 -40.08929 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 -996.75619 251.60649 -1248.36268 304.72719 DYNA PROP> 20.96380 -994.01549 258.73939 2.74070 576.45027 DYNA INTERN> 80.63887 111.56477 0.00000 36.87474 37.93706 DYNA EXTERN> -183.63004 -1185.33971 0.00000 -146.40837 0.00000 DYNA PRESS> 0.00000 -384.30018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99318 OLD TEMPERATURE - 304.7272 NEW TEMPERATURE - 300.5857 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.8084718 VELOCITY : 3.61433981E-14 -1.99560537E-14 1.18121073E-02 ANGULAR MOMENTUM : 100.49280 -354.79322 1.93732350E-10 KINETIC ENERGY : 0.24536781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.86346 247.49922 -1248.36268 299.75277 DYNA PROP> 20.96380 -998.48834 254.63081 2.37512 575.98877 DYNA INTERN> 80.63887 111.56477 0.00000 36.87474 37.93706 DYNA EXTERN> -183.63004 -1185.33971 0.00000 -146.40837 0.00000 DYNA PRESS> 0.00000 -383.99252 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 -1000.06213 243.02344 -1243.08557 294.33203 DYNA PROP> 22.40994 -998.27280 251.03458 1.78934 465.53249 DYNA INTERN> 82.89795 116.78818 0.00000 37.61253 31.46361 DYNA EXTERN> -176.25733 -1188.87534 0.00000 -146.71517 0.00000 DYNA PRESS> 0.00000 -310.35500 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 -999.47259 229.66543 -1229.13802 278.15379 DYNA PROP> 23.28486 -998.26932 238.37132 1.20328 780.35915 DYNA INTERN> 91.91172 124.00955 0.00000 36.37953 33.00520 DYNA EXTERN> -180.92052 -1188.09280 0.00000 -145.43070 0.00000 DYNA PRESS> 0.00000 -520.23943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.50350 245.07639 -1242.57989 296.81842 AVER PROP> 21.98162 -994.99811 252.58891 2.50539 264.49233 AVER INTERN> 83.78216 112.62173 0.00000 38.05463 35.72304 AVER EXTERN> -176.81383 -1185.09074 0.00000 -150.85688 0.00000 AVER PRESS> 0.00000 -176.32822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1834.00000 1.63701 8.75312 8.97519 10.60113 FLUC PROP> 0.65635 1.60535 8.50237 0.42363 259.04889 FLUC INTERN> 6.47103 7.16282 0.00000 4.07337 3.95149 FLUC EXTERN> 7.79468 8.46963 0.00000 3.10871 0.00000 FLUC PRESS> 0.00000 172.69926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.70670132E-03 -3.70670132E-03 E AT STEP 0 : -993.14290 -993.14290 CORR. COEFFICIENT : -0.66654098 -0.66654098 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.47259 229.66543 -1229.13802 278.15379 DYNA PROP> 23.28486 -992.51843 238.37132 6.95416 780.35915 DYNA INTERN> 91.91172 124.00955 0.00000 36.37953 33.00520 DYNA EXTERN> -180.92052 -1188.09280 0.00000 -145.43070 0.00000 DYNA PRESS> 0.00000 -520.23943 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 -1001.24287 258.96774 -1260.21061 313.64259 DYNA PROP> 20.77802 -998.27411 265.90918 2.96875 309.41115 DYNA INTERN> 77.01179 113.58245 0.00000 29.29339 35.18586 DYNA EXTERN> -180.88405 -1188.79396 0.00000 -145.60609 0.00000 DYNA PRESS> 0.00000 -206.27410 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 -999.91512 229.98041 -1229.89553 278.53527 DYNA PROP> 23.06176 -998.39399 238.20608 1.52113 27.59965 DYNA INTERN> 88.30046 113.86682 0.00000 32.78436 40.36765 DYNA EXTERN> -177.57259 -1176.64382 0.00000 -150.99841 0.00000 DYNA PRESS> 0.00000 -18.39977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.91512 229.98041 -1229.89553 278.53527 DYNA PROP> 23.06176 -996.52972 238.20608 3.38540 27.59965 DYNA INTERN> 88.30046 113.86682 0.00000 32.78436 40.36765 DYNA EXTERN> -177.57259 -1176.64382 0.00000 -150.99841 0.00000 DYNA PRESS> 0.00000 -18.39977 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 -1000.57240 250.24586 -1250.81826 303.07929 DYNA PROP> 21.92919 -998.35474 257.75725 2.21766 117.88259 DYNA INTERN> 77.85515 120.85873 0.00000 34.11100 34.45462 DYNA EXTERN> -180.63143 -1181.85421 0.00000 -155.61213 0.00000 DYNA PRESS> 0.00000 -78.58840 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 -1000.98866 234.03642 -1235.02508 283.44761 DYNA PROP> 21.18428 -998.29553 241.21602 2.69313 231.38820 DYNA INTERN> 82.66110 111.62224 0.00000 47.79226 36.24559 DYNA EXTERN> -175.73570 -1183.71725 0.00000 -153.89332 0.00000 DYNA PRESS> 0.00000 -154.25880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.98866 234.03642 -1235.02508 283.44761 DYNA PROP> 21.18428 -996.26964 241.21602 4.71902 231.38820 DYNA INTERN> 82.66110 111.62224 0.00000 47.79226 36.24559 DYNA EXTERN> -175.73570 -1183.71725 0.00000 -153.89332 0.00000 DYNA PRESS> 0.00000 -154.25880 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 -1000.68535 247.57630 -1248.26166 299.84612 DYNA PROP> 22.35335 -998.35230 255.14904 2.33305 386.23080 DYNA INTERN> 81.07449 110.60854 0.00000 48.53368 34.77375 DYNA EXTERN> -176.49797 -1194.55840 0.00000 -152.19577 0.00000 DYNA PRESS> 0.00000 -257.48720 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 -1001.58497 261.62198 -1263.20695 316.85721 DYNA PROP> 20.50072 -998.18567 268.28496 3.39930 125.42469 DYNA INTERN> 72.25379 109.97302 0.00000 42.95124 36.60471 DYNA EXTERN> -183.10034 -1191.76270 0.00000 -150.12668 0.00000 DYNA PRESS> 0.00000 -83.61646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.58497 261.62198 -1263.20695 316.85721 DYNA PROP> 20.50072 -1000.62686 268.28496 0.95811 125.42469 DYNA INTERN> 72.25379 109.97302 0.00000 42.95124 36.60471 DYNA EXTERN> -183.10034 -1191.76270 0.00000 -150.12668 0.00000 DYNA PRESS> 0.00000 -83.61646 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 -1000.09606 237.60969 -1237.70575 287.77530 DYNA PROP> 22.64811 -998.30595 245.53024 1.79011 439.24043 DYNA INTERN> 90.08687 123.57475 0.00000 44.78888 32.31879 DYNA EXTERN> -194.13810 -1185.51844 0.00000 -148.81851 0.00000 DYNA PRESS> 0.00000 -292.82695 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 -1000.77809 240.40947 -1241.18755 291.16618 DYNA PROP> 21.75579 -998.23076 247.70441 2.54732 232.48191 DYNA INTERN> 83.34250 114.17754 0.00000 43.07821 35.03500 DYNA EXTERN> -174.87350 -1191.63341 0.00000 -150.31390 0.00000 DYNA PRESS> 0.00000 -154.98794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77809 240.40947 -1241.18755 291.16618 DYNA PROP> 21.75579 -1000.73354 247.70441 0.04455 232.48191 DYNA INTERN> 83.34250 114.17754 0.00000 43.07821 35.03500 DYNA EXTERN> -174.87350 -1191.63341 0.00000 -150.31390 0.00000 DYNA PRESS> 0.00000 -154.98794 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 -1000.83833 256.92140 -1257.75973 311.16421 DYNA PROP> 20.93529 -998.15020 264.12259 2.68813 -143.44635 DYNA INTERN> 77.71382 111.72148 0.00000 37.08293 30.84759 DYNA EXTERN> -177.72211 -1187.33680 0.00000 -150.06665 0.00000 DYNA PRESS> 0.00000 95.63090 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 -1000.03993 244.24875 -1244.28868 295.81604 DYNA PROP> 22.21806 -998.32551 252.05796 1.71442 630.27125 DYNA INTERN> 82.22181 113.49909 0.00000 42.73121 42.18462 DYNA EXTERN> -182.17712 -1187.52544 0.00000 -155.22285 0.00000 DYNA PRESS> 0.00000 -420.18084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.75012 244.89720 -1245.64732 296.60139 AVER PROP> 21.76581 -998.28403 252.29928 2.46608 244.93089 AVER INTERN> 82.24412 111.45015 0.00000 39.96664 37.16521 AVER EXTERN> -179.67925 -1186.03763 0.00000 -150.75657 0.00000 AVER PRESS> 0.00000 -163.28726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1836.00000 0.46959 9.07905 9.39641 10.99587 FLUC PROP> 0.74451 0.08165 8.78228 0.51017 270.32660 FLUC INTERN> 6.33806 6.75445 0.00000 4.74195 4.45081 FLUC EXTERN> 6.63222 5.55862 0.00000 3.00473 0.00000 FLUC PRESS> 0.00000 180.21773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19816018E-04 1.19816018E-04 E AT STEP 0 : -998.34400 -998.34400 CORR. COEFFICIENT : 0.42359778 0.42359778 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.03993 244.24875 -1244.28868 295.81604 DYNA PROP> 22.21806 -998.67488 252.05796 1.36506 630.27125 DYNA INTERN> 82.22181 113.49909 0.00000 42.73121 42.18462 DYNA EXTERN> -182.17712 -1187.52544 0.00000 -155.22285 0.00000 DYNA PRESS> 0.00000 -420.18084 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 -1000.47074 237.86265 -1238.33339 288.08166 DYNA PROP> 22.11305 -998.10842 245.50515 2.36232 174.41444 DYNA INTERN> 84.39871 129.55516 0.00000 35.62539 34.57807 DYNA EXTERN> -174.75651 -1194.53274 0.00000 -153.20147 0.00000 DYNA PRESS> 0.00000 -116.27629 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 -1001.06060 243.25616 -1244.31676 294.61388 DYNA PROP> 20.83665 -998.25939 250.19628 2.80120 200.61738 DYNA INTERN> 72.88739 127.45048 0.00000 42.04655 43.88134 DYNA EXTERN> -184.38486 -1193.76377 0.00000 -152.43389 0.00000 DYNA PRESS> 0.00000 -133.74492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.06060 243.25616 -1244.31676 294.61388 DYNA PROP> 20.83665 -998.29054 250.19628 2.77006 200.61738 DYNA INTERN> 72.88739 127.45048 0.00000 42.04655 43.88134 DYNA EXTERN> -184.38486 -1193.76377 0.00000 -152.43389 0.00000 DYNA PRESS> 0.00000 -133.74492 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 -1000.64402 237.97716 -1238.62118 288.22034 DYNA PROP> 21.76088 -998.37464 245.52270 2.26939 126.00742 DYNA INTERN> 90.50327 112.10697 0.00000 42.29027 24.95048 DYNA EXTERN> -174.35310 -1178.10459 0.00000 -156.01448 0.00000 DYNA PRESS> 0.00000 -84.00495 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 -1001.16721 244.54622 -1245.71343 296.17631 DYNA PROP> 20.95686 -998.24120 251.55550 2.92601 350.97349 DYNA INTERN> 76.19561 104.48686 0.00000 39.53450 34.36510 DYNA EXTERN> -177.15518 -1171.64965 0.00000 -151.49066 0.00000 DYNA PRESS> 0.00000 -233.98232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.16721 244.54622 -1245.71343 296.17631 DYNA PROP> 20.95686 -999.07579 251.55550 2.09141 350.97349 DYNA INTERN> 76.19561 104.48686 0.00000 39.53450 34.36510 DYNA EXTERN> -177.15518 -1171.64965 0.00000 -151.49066 0.00000 DYNA PRESS> 0.00000 -233.98232 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 -999.77148 223.29481 -1223.06629 270.43817 DYNA PROP> 22.93502 -998.33614 231.53221 1.43534 567.32150 DYNA INTERN> 82.86682 128.67793 0.00000 42.92609 34.16166 DYNA EXTERN> -183.16387 -1177.94565 0.00000 -150.58926 0.00000 DYNA PRESS> 0.00000 -378.21433 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 -1000.58836 245.08471 -1245.67307 296.82849 DYNA PROP> 21.91100 -998.16261 252.35622 2.42575 290.27024 DYNA INTERN> 86.44260 112.23658 0.00000 36.75105 39.96546 DYNA EXTERN> -178.87783 -1196.40197 0.00000 -145.78895 0.00000 DYNA PRESS> 0.00000 -193.51350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.58836 245.08471 -1245.67307 296.82849 DYNA PROP> 21.91100 -996.38759 252.35622 4.20077 290.27024 DYNA INTERN> 86.44260 112.23658 0.00000 36.75105 39.96546 DYNA EXTERN> -178.87783 -1196.40197 0.00000 -145.78895 0.00000 DYNA PRESS> 0.00000 -193.51350 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 -1000.76710 241.73728 -1242.50438 292.77432 DYNA PROP> 21.40687 -998.25995 248.74405 2.50715 460.80803 DYNA INTERN> 88.16410 105.91494 0.00000 41.44247 35.62635 DYNA EXTERN> -178.45822 -1188.28003 0.00000 -146.91398 0.00000 DYNA PRESS> 0.00000 -307.20536 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 -1000.08401 239.54971 -1239.63372 290.12490 DYNA PROP> 22.43974 -998.16741 247.06562 1.91661 -210.10632 DYNA INTERN> 83.93178 106.81111 0.00000 46.84535 38.25085 DYNA EXTERN> -180.98976 -1186.25432 0.00000 -148.22872 0.00000 DYNA PRESS> 0.00000 140.07088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.08401 239.54971 -1239.63372 290.12490 DYNA PROP> 22.43974 -996.07964 247.06562 4.00437 -210.10632 DYNA INTERN> 83.93178 106.81111 0.00000 46.84535 38.25085 DYNA EXTERN> -180.98976 -1186.25432 0.00000 -148.22872 0.00000 DYNA PRESS> 0.00000 140.07088 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 -1000.90000 235.81497 -1236.71497 285.60166 DYNA PROP> 20.70723 -998.02730 242.48699 2.87270 569.69195 DYNA INTERN> 79.44849 116.14186 0.00000 51.02180 34.17868 DYNA EXTERN> -175.81938 -1190.01451 0.00000 -151.67191 0.00000 DYNA PRESS> 0.00000 -379.79464 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 -1000.44610 240.18975 -1240.63584 290.90007 DYNA PROP> 20.48436 -998.04699 247.19867 2.39911 253.48563 DYNA INTERN> 76.19994 114.34195 0.00000 49.87266 33.88438 DYNA EXTERN> -194.92674 -1166.14346 0.00000 -153.86458 0.00000 DYNA PRESS> 0.00000 -168.99042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.62446 242.79253 -1243.41699 294.05237 AVER PROP> 21.45353 -998.20858 250.03842 2.41588 247.99202 AVER INTERN> 80.78714 112.32499 0.00000 42.41664 36.62860 AVER EXTERN> -181.36300 -1183.17727 0.00000 -151.03409 0.00000 AVER PRESS> 0.00000 -165.32801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1838.00000 0.40010 8.53692 8.78904 10.33928 FLUC PROP> 0.67318 0.09680 8.30034 0.41865 261.06644 FLUC INTERN> 6.53519 7.48489 0.00000 4.07552 4.21627 FLUC EXTERN> 7.92897 7.65499 0.00000 3.22903 0.00000 FLUC PRESS> 0.00000 174.04429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88916569E-04 1.88916569E-04 E AT STEP 0 : -998.30313 -998.30313 CORR. COEFFICIENT : 0.56336153 0.56336153 VELOCITIES HAVE BEEN SCALED - 1.03607 OLD TEMPERATURE - 290.9001 NEW TEMPERATURE - 312.2630 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9332779 VELOCITY : 3.35802514E-14 2.34117562E-15 3.50541812E-03 ANGULAR MOMENTUM : -238.00279 106.44626 -6.76304652E-10 KINETIC ENERGY : 2.16093878E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.06589 257.56995 -1240.63584 311.94969 DYNA PROP> 20.48436 -980.72511 264.58476 2.34078 255.77142 DYNA INTERN> 76.19994 114.34195 0.00000 49.87266 33.88438 DYNA EXTERN> -194.92674 -1166.14346 0.00000 -153.86458 0.00000 DYNA PRESS> 0.00000 -170.51428 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 -982.68105 252.55150 -1235.23254 305.87171 DYNA PROP> 21.18940 -980.41427 259.88707 2.26678 146.60212 DYNA INTERN> 79.51325 118.51160 0.00000 39.34789 45.39028 DYNA EXTERN> -185.79456 -1179.82055 0.00000 -152.38045 0.00000 DYNA PRESS> 0.00000 -97.73475 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 -982.88027 248.90015 -1231.78042 301.44947 DYNA PROP> 21.61596 -980.56062 256.26039 2.31965 506.22520 DYNA INTERN> 80.46875 126.06574 0.00000 35.58509 39.05473 DYNA EXTERN> -179.32940 -1182.73317 0.00000 -150.89215 0.00000 DYNA PRESS> 0.00000 -337.48347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97065 OLD TEMPERATURE - 301.4495 NEW TEMPERATURE - 284.0149 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9299810 VELOCITY : -5.09801030E-15 -8.84897971E-15 2.18651878E-04 ANGULAR MOMENTUM : -42.896915 -112.03884 7.93609603E-11 KINETIC ENERGY : 8.40754564E-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> 919200 1838.40000 -997.30583 234.47459 -1231.78042 283.97829 DYNA PROP> 21.61596 -994.85193 241.83077 2.45390 504.45311 DYNA INTERN> 80.46875 126.06574 0.00000 35.58509 39.05473 DYNA EXTERN> -179.32940 -1182.73317 0.00000 -150.89215 0.00000 DYNA PRESS> 0.00000 -336.30207 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 -997.04798 237.88396 -1234.93194 288.10747 DYNA PROP> 22.51673 -995.34444 245.72092 1.70354 35.12240 DYNA INTERN> 83.72954 101.11564 0.00000 42.97934 37.04866 DYNA EXTERN> -167.85803 -1180.81570 0.00000 -151.13138 0.00000 DYNA PRESS> 0.00000 -23.41494 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 -997.80464 241.22176 -1239.02640 292.14996 DYNA PROP> 20.92682 -995.28698 248.09401 2.51766 289.15697 DYNA INTERN> 81.72177 106.03339 0.00000 39.00749 33.69636 DYNA EXTERN> -168.65563 -1178.80466 0.00000 -152.02512 0.00000 DYNA PRESS> 0.00000 -192.77131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80464 241.22176 -1239.02640 292.14996 DYNA PROP> 20.92682 -993.27640 248.09401 4.52825 289.15697 DYNA INTERN> 81.72177 106.03339 0.00000 39.00749 33.69636 DYNA EXTERN> -168.65563 -1178.80466 0.00000 -152.02512 0.00000 DYNA PRESS> 0.00000 -192.77131 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 -997.52368 240.19987 -1237.72355 290.91233 DYNA PROP> 21.18001 -995.15263 247.21033 2.37105 -68.50038 DYNA INTERN> 69.63805 122.11579 0.00000 41.78275 36.05241 DYNA EXTERN> -174.12022 -1180.84152 0.00000 -152.35079 0.00000 DYNA PRESS> 0.00000 45.66692 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 -997.10034 237.96947 -1235.06981 288.21103 DYNA PROP> 22.39860 -995.32939 245.47697 1.77095 468.17351 DYNA INTERN> 91.74749 104.62933 0.00000 45.31723 34.58227 DYNA EXTERN> -175.37332 -1182.54376 0.00000 -153.42906 0.00000 DYNA PRESS> 0.00000 -312.11567 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> 919600 1839.20000 -997.10034 237.96947 -1235.06981 288.21103 DYNA PROP> 22.39860 -992.29696 245.47697 4.80338 468.17351 DYNA INTERN> 91.74749 104.62933 0.00000 45.31723 34.58227 DYNA EXTERN> -175.37332 -1182.54376 0.00000 -153.42906 0.00000 DYNA PRESS> 0.00000 -312.11567 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 -997.64113 243.34525 -1240.98638 294.72178 DYNA PROP> 21.59462 -995.25630 250.28252 2.38483 -205.17039 DYNA INTERN> 88.16892 103.78663 0.00000 38.34854 35.30558 DYNA EXTERN> -161.48666 -1196.08032 0.00000 -149.02907 0.00000 DYNA PRESS> 0.00000 136.78026 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 -997.06499 241.64416 -1238.70915 292.66155 DYNA PROP> 22.29209 -995.16726 249.13542 1.89773 192.36168 DYNA INTERN> 86.13357 113.87228 0.00000 45.45297 30.92656 DYNA EXTERN> -181.62134 -1184.26828 0.00000 -149.20493 0.00000 DYNA PRESS> 0.00000 -128.24112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.06499 241.64416 -1238.70915 292.66155 DYNA PROP> 22.29209 -993.89094 249.13542 3.17405 192.36168 DYNA INTERN> 86.13357 113.87228 0.00000 45.45297 30.92656 DYNA EXTERN> -181.62134 -1184.26828 0.00000 -149.20493 0.00000 DYNA PRESS> 0.00000 -128.24112 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 -998.18144 237.85949 -1236.04093 288.07784 DYNA PROP> 20.10827 -995.10831 244.35949 3.07313 129.05161 DYNA INTERN> 70.17878 113.74384 0.00000 42.35247 35.71537 DYNA EXTERN> -167.19187 -1178.88865 0.00000 -151.95087 0.00000 DYNA PRESS> 0.00000 -86.03440 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 -996.94573 223.34255 -1220.28828 270.49598 DYNA PROP> 22.09948 -995.23938 231.09893 1.70636 266.48934 DYNA INTERN> 78.25398 122.85248 0.00000 49.54000 32.10025 DYNA EXTERN> -178.71998 -1173.56390 0.00000 -150.75111 0.00000 DYNA PRESS> 0.00000 -177.65956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.66818 247.80150 -1242.46968 300.11886 AVER PROP> 21.33259 -992.29461 254.92265 2.37357 258.47211 AVER INTERN> 79.17956 111.61201 0.00000 40.17129 37.61845 AVER EXTERN> -176.54362 -1182.52616 0.00000 -151.98121 0.00000 AVER PRESS> 0.00000 -172.31474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1840.00000 5.90584 9.12219 8.88650 11.04812 FLUC PROP> 0.61122 5.92191 8.95477 0.40585 268.82740 FLUC INTERN> 5.78237 7.03022 0.00000 3.68076 4.55144 FLUC EXTERN> 7.84141 8.27984 0.00000 1.53941 0.00000 FLUC PRESS> 0.00000 179.21827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41136381E-02 -1.41136381E-02 E AT STEP 0 : -985.23074 -985.23074 CORR. COEFFICIENT : -0.68799694 -0.68799694 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.94573 223.34255 -1220.28828 270.49598 DYNA PROP> 22.09948 -994.25682 231.09893 2.68891 266.48934 DYNA INTERN> 78.25398 122.85248 0.00000 49.54000 32.10025 DYNA EXTERN> -178.71998 -1173.56390 0.00000 -150.75111 0.00000 DYNA PRESS> 0.00000 -177.65956 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 -997.54621 241.90038 -1239.44659 292.97186 DYNA PROP> 21.97009 -995.25776 249.38422 2.28845 269.42679 DYNA INTERN> 76.74566 112.76754 0.00000 34.44414 28.67230 DYNA EXTERN> -160.11492 -1183.16048 0.00000 -148.80083 0.00000 DYNA PRESS> 0.00000 -179.61786 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 -998.18537 246.89264 -1245.07801 299.01812 DYNA PROP> 20.84484 -995.19800 253.66926 2.98737 365.27651 DYNA INTERN> 71.25937 113.27726 0.00000 47.25184 37.25454 DYNA EXTERN> -180.46677 -1181.61511 0.00000 -152.03913 0.00000 DYNA PRESS> 0.00000 -243.51767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18537 246.89264 -1245.07801 299.01812 DYNA PROP> 20.84484 -996.89125 253.66926 1.29412 365.27651 DYNA INTERN> 71.25937 113.27726 0.00000 47.25184 37.25454 DYNA EXTERN> -180.46677 -1181.61511 0.00000 -152.03913 0.00000 DYNA PRESS> 0.00000 -243.51767 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 -997.89908 238.34885 -1236.24793 288.67051 DYNA PROP> 21.17013 -995.25842 245.51996 2.64066 255.96851 DYNA INTERN> 79.62797 113.37578 0.00000 43.90595 29.26876 DYNA EXTERN> -168.77367 -1180.47617 0.00000 -153.17654 0.00000 DYNA PRESS> 0.00000 -170.64567 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 -997.23262 231.71710 -1228.94972 280.63863 DYNA PROP> 21.96078 -995.26978 239.45817 1.96284 9.25923 DYNA INTERN> 83.76167 126.76228 0.00000 40.05479 31.29110 DYNA EXTERN> -172.22540 -1187.71893 0.00000 -150.87524 0.00000 DYNA PRESS> 0.00000 -6.17282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.23262 231.71710 -1228.94972 280.63863 DYNA PROP> 21.96078 -996.01677 239.45817 1.21585 9.25923 DYNA INTERN> 83.76167 126.76228 0.00000 40.05479 31.29110 DYNA EXTERN> -172.22540 -1187.71893 0.00000 -150.87524 0.00000 DYNA PRESS> 0.00000 -6.17282 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 -997.98392 241.88442 -1239.86834 292.95253 DYNA PROP> 20.39578 -995.19751 248.91272 2.78641 13.26190 DYNA INTERN> 70.30259 118.39937 0.00000 30.24379 36.34791 DYNA EXTERN> -167.00201 -1174.93359 0.00000 -153.22640 0.00000 DYNA PRESS> 0.00000 -8.84127 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 -998.18806 246.23887 -1244.42693 298.22632 DYNA PROP> 20.91502 -995.23535 253.09410 2.95271 -9.30401 DYNA INTERN> 71.29859 121.31411 0.00000 36.33734 32.12202 DYNA EXTERN> -162.42881 -1191.92881 0.00000 -151.14138 0.00000 DYNA PRESS> 0.00000 6.20267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18806 246.23887 -1244.42693 298.22632 DYNA PROP> 20.91502 -998.51991 253.09410 -0.33185 -9.30401 DYNA INTERN> 71.29859 121.31411 0.00000 36.33734 32.12202 DYNA EXTERN> -162.42881 -1191.92881 0.00000 -151.14138 0.00000 DYNA PRESS> 0.00000 6.20267 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 -997.53888 237.53092 -1235.06979 287.67989 DYNA PROP> 21.90806 -995.30885 245.24156 2.23002 187.35399 DYNA INTERN> 78.04602 113.43353 0.00000 33.81993 34.17763 DYNA EXTERN> -157.11906 -1183.19016 0.00000 -154.23769 0.00000 DYNA PRESS> 0.00000 -124.90266 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 -997.85877 253.39644 -1251.25521 306.89504 DYNA PROP> 20.68589 -995.22144 260.60906 2.63733 476.02951 DYNA INTERN> 69.24052 106.70857 0.00000 36.67581 40.76609 DYNA EXTERN> -171.55748 -1177.85175 0.00000 -155.23698 0.00000 DYNA PRESS> 0.00000 -317.35300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85877 253.39644 -1251.25521 306.89504 DYNA PROP> 20.68589 -993.49813 260.60906 4.36064 476.02951 DYNA INTERN> 69.24052 106.70857 0.00000 36.67581 40.76609 DYNA EXTERN> -171.55748 -1177.85175 0.00000 -155.23698 0.00000 DYNA PRESS> 0.00000 -317.35300 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 -997.99532 244.90728 -1242.90260 296.61360 DYNA PROP> 21.33745 -995.17940 251.80645 2.81592 254.12493 DYNA INTERN> 82.74856 103.24153 0.00000 39.52101 30.49037 DYNA EXTERN> -171.33669 -1170.45645 0.00000 -157.11093 0.00000 DYNA PRESS> 0.00000 -169.41662 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 -998.44041 255.25863 -1253.69903 309.15038 DYNA PROP> 20.59010 -995.00477 261.67815 3.43563 188.71783 DYNA INTERN> 75.85382 99.89053 0.00000 39.15663 31.18074 DYNA EXTERN> -163.90947 -1184.59522 0.00000 -151.27606 0.00000 DYNA PRESS> 0.00000 -125.81188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.68660 242.02982 -1239.71642 293.12863 AVER PROP> 21.50956 -995.24402 249.35404 2.44257 258.13060 AVER INTERN> 79.03923 111.93224 0.00000 38.76988 34.44417 AVER EXTERN> -170.49716 -1180.59460 0.00000 -152.81017 0.00000 AVER PRESS> 0.00000 -172.08707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1842.00000 0.41404 8.47809 8.74700 10.26804 FLUC PROP> 0.64935 0.06060 8.22377 0.44978 275.69769 FLUC INTERN> 6.31390 7.45637 0.00000 4.42827 4.23428 FLUC EXTERN> 8.49370 7.75400 0.00000 2.36037 0.00000 FLUC PRESS> 0.00000 183.79846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.36003997E-05 -2.36003997E-05 E AT STEP 0 : -995.23221 -995.23221 CORR. COEFFICIENT : -0.11242636 -0.11242636 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44041 255.25863 -1253.69903 309.15038 DYNA PROP> 20.59010 -995.53329 261.67815 2.90712 188.71783 DYNA INTERN> 75.85382 99.89053 0.00000 39.15663 31.18074 DYNA EXTERN> -163.90947 -1184.59522 0.00000 -151.27606 0.00000 DYNA PRESS> 0.00000 -125.81188 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 -997.41815 246.38535 -1243.80350 298.40372 DYNA PROP> 21.59279 -995.16708 253.76689 2.25107 302.12401 DYNA INTERN> 76.52695 109.71774 0.00000 35.88200 39.16001 DYNA EXTERN> -174.38141 -1179.15923 0.00000 -151.54955 0.00000 DYNA PRESS> 0.00000 -201.41601 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 -997.17744 242.48126 -1239.65870 293.67538 DYNA PROP> 22.05008 -995.24058 250.07338 1.93686 204.99097 DYNA INTERN> 84.58787 110.33329 0.00000 35.90647 37.50427 DYNA EXTERN> -182.64593 -1171.75930 0.00000 -153.58538 0.00000 DYNA PRESS> 0.00000 -136.66065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.17744 242.48126 -1239.65870 293.67538 DYNA PROP> 22.05008 -993.26511 250.07338 3.91233 204.99097 DYNA INTERN> 84.58787 110.33329 0.00000 35.90647 37.50427 DYNA EXTERN> -182.64593 -1171.75930 0.00000 -153.58538 0.00000 DYNA PRESS> 0.00000 -136.66065 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 -998.02018 248.57676 -1246.59694 301.05780 DYNA PROP> 20.72063 -995.18652 255.34401 2.83366 177.11886 DYNA INTERN> 80.47155 111.46388 0.00000 43.37053 28.94288 DYNA EXTERN> -178.09619 -1179.96056 0.00000 -152.78905 0.00000 DYNA PRESS> 0.00000 -118.07924 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 -997.69201 258.96669 -1256.65870 313.64132 DYNA PROP> 20.77368 -995.27298 265.97363 2.41903 136.39288 DYNA INTERN> 64.59315 103.62343 0.00000 41.63861 39.50070 DYNA EXTERN> -179.25551 -1171.89339 0.00000 -154.86569 0.00000 DYNA PRESS> 0.00000 -90.92859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69201 258.96669 -1256.65870 313.64132 DYNA PROP> 20.77368 -995.73074 265.97363 1.96127 136.39288 DYNA INTERN> 64.59315 103.62343 0.00000 41.63861 39.50070 DYNA EXTERN> -179.25551 -1171.89339 0.00000 -154.86569 0.00000 DYNA PRESS> 0.00000 -90.92859 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 -997.35061 237.37035 -1234.72096 287.48542 DYNA PROP> 21.51896 -995.23430 244.58041 2.11631 617.38772 DYNA INTERN> 92.55048 111.86589 0.00000 42.95788 27.15936 DYNA EXTERN> -186.88542 -1168.26480 0.00000 -154.10436 0.00000 DYNA PRESS> 0.00000 -411.59181 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 -996.98548 253.57258 -1250.55807 307.10837 DYNA PROP> 21.41993 -995.14327 260.99078 1.84221 219.68903 DYNA INTERN> 85.39147 109.97193 0.00000 36.90044 29.11450 DYNA EXTERN> -175.07996 -1187.52160 0.00000 -149.33485 0.00000 DYNA PRESS> 0.00000 -146.45935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98548 253.57258 -1250.55807 307.10837 DYNA PROP> 21.41993 -993.12097 260.99078 3.86452 219.68903 DYNA INTERN> 85.39147 109.97193 0.00000 36.90044 29.11450 DYNA EXTERN> -175.07996 -1187.52160 0.00000 -149.33485 0.00000 DYNA PRESS> 0.00000 -146.45935 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 -997.09228 243.99923 -1241.09151 295.51383 DYNA PROP> 21.47609 -995.03291 251.17417 2.05938 596.23870 DYNA INTERN> 76.53803 104.40036 0.00000 48.32361 33.15452 DYNA EXTERN> -173.28950 -1182.07602 0.00000 -148.14251 0.00000 DYNA PRESS> 0.00000 -397.49246 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 -997.59823 246.64880 -1244.24704 298.72280 DYNA PROP> 20.51210 -995.01059 253.30619 2.58765 -124.35893 DYNA INTERN> 68.78534 120.01910 0.00000 40.30616 34.71866 DYNA EXTERN> -169.27811 -1192.80763 0.00000 -145.99056 0.00000 DYNA PRESS> 0.00000 82.90595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921800 1843.60000 -997.59823 246.64880 -1244.24704 298.72280 DYNA PROP> 20.51210 -995.23237 253.30619 2.36586 -124.35893 DYNA INTERN> 68.78534 120.01910 0.00000 40.30616 34.71866 DYNA EXTERN> -169.27811 -1192.80763 0.00000 -145.99056 0.00000 DYNA PRESS> 0.00000 82.90595 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 -997.55657 256.23111 -1253.78768 310.32819 DYNA PROP> 20.49884 -995.13707 262.90014 2.41950 -572.84885 DYNA INTERN> 73.27495 110.66035 0.00000 38.88406 34.84067 DYNA EXTERN> -178.39810 -1183.66813 0.00000 -149.38149 0.00000 DYNA PRESS> 0.00000 381.89924 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 -997.79975 247.58645 -1245.38620 299.85841 DYNA PROP> 20.27571 -995.24940 254.11049 2.55035 346.71406 DYNA INTERN> 73.50233 116.89046 0.00000 38.39827 35.99343 DYNA EXTERN> -167.41300 -1190.85580 0.00000 -151.90190 0.00000 DYNA PRESS> 0.00000 -231.14270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.49879 245.86987 -1243.36866 297.77942 AVER PROP> 21.07881 -995.15386 252.90718 2.34493 240.29705 AVER INTERN> 78.07537 111.14444 0.00000 40.27286 35.40797 AVER EXTERN> -174.59600 -1182.76837 0.00000 -150.90493 0.00000 AVER PRESS> 0.00000 -160.19803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1844.00000 0.34280 8.27422 8.46628 10.02113 FLUC PROP> 0.59694 0.09308 8.07472 0.35888 272.24385 FLUC INTERN> 5.60111 7.06753 0.00000 4.60342 4.09146 FLUC EXTERN> 6.27210 6.57411 0.00000 2.55216 0.00000 FLUC PRESS> 0.00000 181.49590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.46369589E-05 7.46369589E-05 E AT STEP 0 : -995.19121 -995.19121 CORR. COEFFICIENT : 0.23148669 0.23148669 VELOCITIES HAVE BEEN SCALED - 0.99335 OLD TEMPERATURE - 299.8584 NEW TEMPERATURE - 295.8858 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9741152 VELOCITY : -3.43436398E-16 -2.71579908E-14 8.87716982E-03 ANGULAR MOMENTUM : 208.50438 192.65107 1.82747027E-09 KINETIC ENERGY : 0.13858361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.36544 244.02077 -1245.38620 295.53992 DYNA PROP> 20.27571 -999.19236 250.54403 2.17308 346.32210 DYNA INTERN> 73.50233 116.89046 0.00000 38.39827 35.99343 DYNA EXTERN> -167.41300 -1190.85580 0.00000 -151.90190 0.00000 DYNA PRESS> 0.00000 -230.88140 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 -1000.80159 239.34482 -1240.14641 289.87676 DYNA PROP> 20.73265 -998.87790 246.36822 1.92369 351.25347 DYNA INTERN> 72.59187 112.25981 0.00000 43.41211 34.42505 DYNA EXTERN> -162.86508 -1185.26605 0.00000 -154.70412 0.00000 DYNA PRESS> 0.00000 -234.16898 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 -1001.60314 246.68532 -1248.28846 298.76703 DYNA PROP> 19.79752 -998.90796 252.89032 2.69518 438.62462 DYNA INTERN> 69.11662 108.26517 0.00000 39.55315 34.30363 DYNA EXTERN> -175.44252 -1167.80768 0.00000 -156.27683 0.00000 DYNA PRESS> 0.00000 -292.41641 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> 922200 1844.40000 -1001.60314 246.68532 -1248.28846 298.76703 DYNA PROP> 19.79752 -1000.12332 252.89032 1.47982 438.62462 DYNA INTERN> 69.11662 108.26517 0.00000 39.55315 34.30363 DYNA EXTERN> -175.44252 -1167.80768 0.00000 -156.27683 0.00000 DYNA PRESS> 0.00000 -292.41641 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 -1001.11879 247.23660 -1248.35539 299.43470 DYNA PROP> 20.89684 -998.83207 253.88499 2.28672 710.14192 DYNA INTERN> 79.03066 119.94857 0.00000 41.91277 28.64345 DYNA EXTERN> -179.21372 -1181.98087 0.00000 -156.69626 0.00000 DYNA PRESS> 0.00000 -473.42795 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 -1001.11360 238.43476 -1239.54836 288.77456 DYNA PROP> 20.85099 -998.76594 245.14273 2.34766 46.25172 DYNA INTERN> 79.14366 111.94391 0.00000 46.66381 31.63945 DYNA EXTERN> -172.79437 -1180.87710 0.00000 -155.26771 0.00000 DYNA PRESS> 0.00000 -30.83448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.11360 238.43476 -1239.54836 288.77456 DYNA PROP> 20.85099 -996.52882 245.14273 4.58478 46.25172 DYNA INTERN> 79.14366 111.94391 0.00000 46.66381 31.63945 DYNA EXTERN> -172.79437 -1180.87710 0.00000 -155.26771 0.00000 DYNA PRESS> 0.00000 -30.83448 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 -1000.84559 240.48279 -1241.32839 291.25499 DYNA PROP> 21.23223 -998.80751 247.48378 2.03808 245.82637 DYNA INTERN> 86.85183 113.29839 0.00000 37.25369 29.91961 DYNA EXTERN> -159.90500 -1198.55036 0.00000 -150.19656 0.00000 DYNA PRESS> 0.00000 -163.88424 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 -1000.59589 248.48082 -1249.07671 300.94160 DYNA PROP> 22.12225 -998.73999 255.76701 1.85590 356.78844 DYNA INTERN> 83.10023 104.17185 0.00000 33.77384 35.37540 DYNA EXTERN> -173.52012 -1183.27326 0.00000 -148.70467 0.00000 DYNA PRESS> 0.00000 -237.85896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.59589 248.48082 -1249.07671 300.94160 DYNA PROP> 22.12225 -997.78663 255.76701 2.80926 356.78844 DYNA INTERN> 83.10023 104.17185 0.00000 33.77384 35.37540 DYNA EXTERN> -173.52012 -1183.27326 0.00000 -148.70467 0.00000 DYNA PRESS> 0.00000 -237.85896 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 -1001.32169 252.90406 -1254.22575 306.29871 DYNA PROP> 20.03829 -998.68551 259.51803 2.63618 398.16163 DYNA INTERN> 73.65374 119.27808 0.00000 36.59197 32.35543 DYNA EXTERN> -183.60012 -1179.97406 0.00000 -152.53078 0.00000 DYNA PRESS> 0.00000 -265.44109 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 -1000.93418 239.06705 -1240.00123 289.54034 DYNA PROP> 21.00955 -998.81604 246.22499 2.11813 903.61934 DYNA INTERN> 70.59341 125.70851 0.00000 39.83409 32.61826 DYNA EXTERN> -177.96212 -1175.75736 0.00000 -155.03602 0.00000 DYNA PRESS> 0.00000 -602.41289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.93418 239.06705 -1240.00123 289.54034 DYNA PROP> 21.00955 -995.61328 246.22499 5.32089 903.61934 DYNA INTERN> 70.59341 125.70851 0.00000 39.83409 32.61826 DYNA EXTERN> -177.96212 -1175.75736 0.00000 -155.03602 0.00000 DYNA PRESS> 0.00000 -602.41289 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 -1001.17941 239.30063 -1240.48004 289.82323 DYNA PROP> 21.33815 -998.73171 246.33335 2.44770 193.65693 DYNA INTERN> 83.66614 116.94221 0.00000 31.37719 32.11036 DYNA EXTERN> -164.78736 -1185.78041 0.00000 -154.00816 0.00000 DYNA PRESS> 0.00000 -129.10462 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 -1001.46698 241.23623 -1242.70321 292.16749 DYNA PROP> 20.66107 -998.84328 247.95617 2.62371 352.73216 DYNA INTERN> 75.99308 117.37484 0.00000 47.12145 33.44066 DYNA EXTERN> -178.44700 -1185.48264 0.00000 -152.70361 0.00000 DYNA PRESS> 0.00000 -235.15478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.08751 242.82920 -1243.91671 294.09678 AVER PROP> 20.89449 -998.80903 249.66557 2.27848 261.10411 AVER INTERN> 76.93190 111.35685 0.00000 40.95549 34.60529 AVER EXTERN> -172.29924 -1181.96104 0.00000 -153.50595 0.00000 AVER PRESS> 0.00000 -174.06941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1846.00000 0.38020 8.35583 8.59075 10.11997 FLUC PROP> 0.65963 0.07453 8.14007 0.41225 235.72484 FLUC INTERN> 6.06067 7.49117 0.00000 4.54728 4.35221 FLUC EXTERN> 6.85222 8.11707 0.00000 2.44832 0.00000 FLUC PRESS> 0.00000 157.14989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.98977461E-05 8.98977461E-05 E AT STEP 0 : -998.85402 -998.85402 CORR. COEFFICIENT : 0.34819401 0.34819401 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.46698 241.23623 -1242.70321 292.16749 DYNA PROP> 20.66107 -1001.05221 247.95617 0.41478 352.73216 DYNA INTERN> 75.99308 117.37484 0.00000 47.12145 33.44066 DYNA EXTERN> -178.44700 -1185.48264 0.00000 -152.70361 0.00000 DYNA PRESS> 0.00000 -235.15478 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 -1000.78992 246.49845 -1247.28837 298.54070 DYNA PROP> 21.50830 -998.78954 253.86701 2.00038 201.94734 DYNA INTERN> 74.76183 109.59245 0.00000 40.61008 32.65588 DYNA EXTERN> -172.16566 -1181.68547 0.00000 -151.05748 0.00000 DYNA PRESS> 0.00000 -134.63156 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 -1000.66576 229.66567 -1230.33143 278.15409 DYNA PROP> 21.60284 -998.83211 237.27200 1.83365 383.26008 DYNA INTERN> 83.18922 119.40790 0.00000 37.77586 29.99842 DYNA EXTERN> -157.39168 -1193.78810 0.00000 -149.52305 0.00000 DYNA PRESS> 0.00000 -255.50672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.66576 229.66567 -1230.33143 278.15409 DYNA PROP> 21.60284 -998.95221 237.27200 1.71355 383.26008 DYNA INTERN> 83.18922 119.40790 0.00000 37.77586 29.99842 DYNA EXTERN> -157.39168 -1193.78810 0.00000 -149.52305 0.00000 DYNA PRESS> 0.00000 -255.50672 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 -1000.40573 230.12234 -1230.52807 278.70717 DYNA PROP> 21.91832 -998.75635 237.92432 1.64937 314.66855 DYNA INTERN> 78.90231 126.65829 0.00000 39.88313 38.64158 DYNA EXTERN> -176.72260 -1186.18519 0.00000 -151.70559 0.00000 DYNA PRESS> 0.00000 -209.77903 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 -1000.98326 235.49938 -1236.48264 285.21944 DYNA PROP> 21.32416 -998.76506 242.73500 2.21820 311.65178 DYNA INTERN> 82.54526 117.84630 0.00000 42.83886 30.89712 DYNA EXTERN> -162.73714 -1192.94622 0.00000 -154.92681 0.00000 DYNA PRESS> 0.00000 -207.76785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923400 1846.80000 -1000.98326 235.49938 -1236.48264 285.21944 DYNA PROP> 21.32416 -998.77218 242.73500 2.21107 311.65178 DYNA INTERN> 82.54526 117.84630 0.00000 42.83886 30.89712 DYNA EXTERN> -162.73714 -1192.94622 0.00000 -154.92681 0.00000 DYNA PRESS> 0.00000 -207.76785 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 -1000.99507 251.24318 -1252.23825 304.28717 DYNA PROP> 20.77292 -998.80100 258.25431 2.19407 331.40589 DYNA INTERN> 70.48304 115.40143 0.00000 46.42407 27.40057 DYNA EXTERN> -183.73672 -1173.66323 0.00000 -154.54742 0.00000 DYNA PRESS> 0.00000 -220.93726 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 -1001.62871 256.97402 -1258.60273 311.22795 DYNA PROP> 20.09787 -998.69177 263.14402 2.93694 52.39914 DYNA INTERN> 71.67955 108.58550 0.00000 41.97484 31.39262 DYNA EXTERN> -173.16563 -1189.49692 0.00000 -149.57270 0.00000 DYNA PRESS> 0.00000 -34.93276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.62871 256.97402 -1258.60273 311.22795 DYNA PROP> 20.09787 -999.86654 263.14402 1.76217 52.39914 DYNA INTERN> 71.67955 108.58550 0.00000 41.97484 31.39262 DYNA EXTERN> -173.16563 -1189.49692 0.00000 -149.57270 0.00000 DYNA PRESS> 0.00000 -34.93276 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 -1000.98914 232.37998 -1233.36912 281.44146 DYNA PROP> 20.84752 -998.67981 239.12547 2.30933 43.81180 DYNA INTERN> 77.83142 109.35535 0.00000 51.96142 36.19251 DYNA EXTERN> -170.11210 -1187.96838 0.00000 -150.62935 0.00000 DYNA PRESS> 0.00000 -29.20786 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 -1001.06645 240.81563 -1241.88208 291.65810 DYNA PROP> 20.82880 -998.65951 247.53209 2.40694 171.93252 DYNA INTERN> 77.44053 120.20438 0.00000 44.82783 27.86925 DYNA EXTERN> -172.26639 -1188.96789 0.00000 -150.98979 0.00000 DYNA PRESS> 0.00000 -114.62168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03639 OLD TEMPERATURE - 291.6581 NEW TEMPERATURE - 313.2713 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6316987 VELOCITY : -1.00669794E-14 -2.67457408E-16 -1.13539245E-02 ANGULAR MOMENTUM : -120.42228 73.983580 1.37119750E-11 KINETIC ENERGY : 0.22670172 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.52271 258.35937 -1241.88208 312.90578 DYNA PROP> 20.82880 -981.28207 265.08063 2.24064 174.22694 DYNA INTERN> 77.44053 120.20438 0.00000 44.82783 27.86925 DYNA EXTERN> -172.26639 -1188.96789 0.00000 -150.98979 0.00000 DYNA PRESS> 0.00000 -116.15129 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 -983.60778 258.57666 -1242.18444 313.16894 DYNA PROP> 21.25198 -980.81432 265.35416 2.79345 320.21910 DYNA INTERN> 82.17267 113.67952 0.00000 35.45014 33.10096 DYNA EXTERN> -170.72598 -1185.27465 0.00000 -150.58711 0.00000 DYNA PRESS> 0.00000 -213.47940 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 -983.14648 258.03640 -1241.18288 312.51461 DYNA PROP> 22.41218 -980.95398 265.61594 2.19251 484.63488 DYNA INTERN> 81.96890 102.09296 0.00000 37.78897 43.95294 DYNA EXTERN> -174.29426 -1180.49856 0.00000 -152.19382 0.00000 DYNA PRESS> 0.00000 -323.08992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.49432 243.25935 -1240.75367 294.61775 AVER PROP> 21.17040 -995.15860 250.26541 2.33572 241.46127 AVER INTERN> 77.88539 111.18961 0.00000 42.10107 35.78487 AVER EXTERN> -172.41338 -1184.08744 0.00000 -151.21378 0.00000 AVER PRESS> 0.00000 -160.97418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1848.00000 7.13624 9.26126 9.15426 11.21655 FLUC PROP> 0.60101 7.16138 9.15581 0.35676 247.89615 FLUC INTERN> 6.25735 7.03317 0.00000 6.17195 4.22045 FLUC EXTERN> 7.38879 6.09565 0.00000 1.61911 0.00000 FLUC PRESS> 0.00000 165.26410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72058582E-02 1.72058582E-02 E AT STEP 0 : -1003.7701 -1003.7701 CORR. COEFFICIENT : 0.69356799 0.69356799 VELOCITIES HAVE BEEN SCALED - 0.98620 OLD TEMPERATURE - 312.5146 NEW TEMPERATURE - 303.9503 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.6554749 VELOCITY : 1.23489375E-14 6.21811051E-15 -5.73490652E-03 ANGULAR MOMENTUM : 55.594573 18.040703 -3.87272963E-10 KINETIC ENERGY : 5.78382968E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.28368 250.89920 -1241.18288 303.87056 DYNA PROP> 22.41218 -987.75487 258.47704 2.52882 483.79068 DYNA INTERN> 81.96890 102.09296 0.00000 37.78897 43.95294 DYNA EXTERN> -174.29426 -1180.49856 0.00000 -152.19382 0.00000 DYNA PRESS> 0.00000 -322.52712 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 -990.98641 248.83825 -1239.82466 301.37449 DYNA PROP> 20.84615 -988.06172 255.63775 2.92469 414.65172 DYNA INTERN> 82.04377 97.25642 0.00000 51.15526 39.37910 DYNA EXTERN> -178.26255 -1183.39188 0.00000 -148.00477 0.00000 DYNA PRESS> 0.00000 -276.43448 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 -990.44830 255.56928 -1246.01758 309.52662 DYNA PROP> 21.56796 -988.09676 262.96535 2.35153 556.57352 DYNA INTERN> 80.90270 113.48026 0.00000 44.09286 32.08994 DYNA EXTERN> -178.63524 -1188.36385 0.00000 -149.58426 0.00000 DYNA PRESS> 0.00000 -371.04901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.44830 255.56928 -1246.01758 309.52662 DYNA PROP> 21.56796 -988.15027 262.96535 2.29802 556.57352 DYNA INTERN> 80.90270 113.48026 0.00000 44.09286 32.08994 DYNA EXTERN> -178.63524 -1188.36385 0.00000 -149.58426 0.00000 DYNA PRESS> 0.00000 -371.04901 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 -990.13084 235.36997 -1225.50081 285.06271 DYNA PROP> 22.09822 -988.20448 242.98694 1.92636 193.41830 DYNA INTERN> 87.13861 118.82984 0.00000 34.92900 32.68485 DYNA EXTERN> -182.65269 -1163.44330 0.00000 -152.98712 0.00000 DYNA PRESS> 0.00000 -128.94554 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 -990.67119 236.73821 -1227.40940 286.71983 DYNA PROP> 21.66526 -988.11165 243.89843 2.55953 303.49755 DYNA INTERN> 84.40172 121.12613 0.00000 40.16363 40.27262 DYNA EXTERN> -186.92013 -1175.26563 0.00000 -151.18774 0.00000 DYNA PRESS> 0.00000 -202.33170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.67119 236.73821 -1227.40940 286.71983 DYNA PROP> 21.66526 -986.92138 243.89843 3.74981 303.49755 DYNA INTERN> 84.40172 121.12613 0.00000 40.16363 40.27262 DYNA EXTERN> -186.92013 -1175.26563 0.00000 -151.18774 0.00000 DYNA PRESS> 0.00000 -202.33170 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 -990.49345 251.70807 -1242.20152 304.85021 DYNA PROP> 22.03956 -988.08219 259.06574 2.41126 -26.43803 DYNA INTERN> 80.01413 115.45581 0.00000 36.91810 32.30532 DYNA EXTERN> -170.35466 -1188.97579 0.00000 -147.56442 0.00000 DYNA PRESS> 0.00000 17.62535 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 -990.51091 246.47520 -1236.98611 298.51255 DYNA PROP> 21.64532 -988.08997 253.97477 2.42094 -0.31915 DYNA INTERN> 83.80340 116.79334 0.00000 39.34716 35.86864 DYNA EXTERN> -181.29098 -1178.83598 0.00000 -152.67170 0.00000 DYNA PRESS> 0.00000 0.21277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98811 OLD TEMPERATURE - 298.5126 NEW TEMPERATURE - 291.4560 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.8570118 VELOCITY : -1.50730384E-14 -1.54483405E-14 -1.27285439E-02 ANGULAR MOMENTUM : 170.51373 -113.84778 2.88159097E-11 KINETIC ENERGY : 0.28491824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.78191 240.20420 -1236.98611 290.91758 DYNA PROP> 21.64532 -994.27983 247.70106 2.50208 -1.24897 DYNA INTERN> 83.80340 116.79334 0.00000 39.34716 35.86864 DYNA EXTERN> -181.29098 -1178.83598 0.00000 -152.67170 0.00000 DYNA PRESS> 0.00000 0.83265 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 -996.61161 245.15064 -1241.76225 296.90834 DYNA PROP> 22.31841 -994.43856 252.88972 2.17305 145.19226 DYNA INTERN> 79.73846 111.96084 0.00000 35.99810 37.69017 DYNA EXTERN> -168.89710 -1187.86393 0.00000 -150.38879 0.00000 DYNA PRESS> 0.00000 -96.79484 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 -996.90769 257.50408 -1254.41177 311.86991 DYNA PROP> 22.17757 -994.25483 264.78278 2.65286 539.46475 DYNA INTERN> 90.67034 101.59089 0.00000 29.94085 32.81438 DYNA EXTERN> -174.10899 -1189.79144 0.00000 -145.52780 0.00000 DYNA PRESS> 0.00000 -359.64317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90769 257.50408 -1254.41177 311.86991 DYNA PROP> 22.17757 -994.45887 264.78278 2.44882 539.46475 DYNA INTERN> 90.67034 101.59089 0.00000 29.94085 32.81438 DYNA EXTERN> -174.10899 -1189.79144 0.00000 -145.52780 0.00000 DYNA PRESS> 0.00000 -359.64317 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 -996.60700 235.39352 -1232.00052 285.09124 DYNA PROP> 21.22685 -994.28959 242.73594 2.31741 81.34362 DYNA INTERN> 76.70758 124.54578 0.00000 37.92621 35.96693 DYNA EXTERN> -176.67237 -1181.38322 0.00000 -149.09144 0.00000 DYNA PRESS> 0.00000 -54.22908 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 -996.63745 244.64629 -1241.28374 296.29751 DYNA PROP> 21.36005 -994.22498 251.92554 2.41247 456.37017 DYNA INTERN> 81.54989 107.73381 0.00000 48.82621 28.16137 DYNA EXTERN> -180.64114 -1178.64429 0.00000 -148.26960 0.00000 DYNA PRESS> 0.00000 -304.24678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.03975 247.13019 -1240.16995 299.30582 AVER PROP> 21.54385 -990.59711 254.45830 2.44265 256.68239 AVER INTERN> 80.92457 113.30105 0.00000 39.03279 36.03159 AVER EXTERN> -174.69690 -1184.83831 0.00000 -149.92473 0.00000 AVER PRESS> 0.00000 -171.12159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1850.00000 3.09677 9.64383 9.70927 11.67989 FLUC PROP> 0.64502 3.06754 9.44061 0.42292 270.94320 FLUC INTERN> 5.94941 7.07541 0.00000 4.70110 4.21484 FLUC EXTERN> 7.47358 7.56176 0.00000 2.20922 0.00000 FLUC PRESS> 0.00000 180.62880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.96509042E-03 -8.96509042E-03 E AT STEP 0 : -986.11008 -986.11008 CORR. COEFFICIENT : -0.84367157 -0.84367157 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63745 244.64629 -1241.28374 296.29751 DYNA PROP> 21.36005 -993.91021 251.92554 2.72724 456.37017 DYNA INTERN> 81.54989 107.73381 0.00000 48.82621 28.16137 DYNA EXTERN> -180.64114 -1178.64429 0.00000 -148.26960 0.00000 DYNA PRESS> 0.00000 -304.24678 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 -996.92584 252.20712 -1249.13296 305.45463 DYNA PROP> 20.73827 -994.35590 259.36325 2.56993 425.40830 DYNA INTERN> 76.42707 115.07526 0.00000 40.60292 34.84500 DYNA EXTERN> -173.31723 -1192.83254 0.00000 -149.93343 0.00000 DYNA PRESS> 0.00000 -283.60553 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 -997.84890 255.78855 -1253.63745 309.79219 DYNA PROP> 20.14371 -994.40461 262.21989 3.44429 284.46741 DYNA INTERN> 77.03529 106.19733 0.00000 38.38847 39.69966 DYNA EXTERN> -181.52460 -1180.71140 0.00000 -152.72221 0.00000 DYNA PRESS> 0.00000 -189.64494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.84890 255.78855 -1253.63745 309.79219 DYNA PROP> 20.14371 -995.93523 262.21989 1.91368 284.46741 DYNA INTERN> 77.03529 106.19733 0.00000 38.38847 39.69966 DYNA EXTERN> -181.52460 -1180.71140 0.00000 -152.72221 0.00000 DYNA PRESS> 0.00000 -189.64494 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 -997.09481 254.35439 -1251.44920 308.05524 DYNA PROP> 21.24559 -994.41909 261.34532 2.67572 125.53526 DYNA INTERN> 72.43879 108.17254 0.00000 35.25868 48.21703 DYNA EXTERN> -182.47028 -1181.87857 0.00000 -151.18739 0.00000 DYNA PRESS> 0.00000 -83.69018 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 -997.07033 234.13706 -1231.20739 283.56950 DYNA PROP> 21.01205 -994.41004 241.32435 2.66029 164.49083 DYNA INTERN> 77.40241 120.85139 0.00000 34.03209 37.48571 DYNA EXTERN> -166.19972 -1178.07835 0.00000 -156.70092 0.00000 DYNA PRESS> 0.00000 -109.66055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.07033 234.13706 -1231.20739 283.56950 DYNA PROP> 21.01205 -993.67815 241.32435 3.39218 164.49083 DYNA INTERN> 77.40241 120.85139 0.00000 34.03209 37.48571 DYNA EXTERN> -166.19972 -1178.07835 0.00000 -156.70092 0.00000 DYNA PRESS> 0.00000 -109.66055 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 -997.07508 247.53212 -1244.60720 299.79260 DYNA PROP> 21.14358 -994.45410 254.46108 2.62099 82.21072 DYNA INTERN> 83.64459 100.39262 0.00000 32.62562 42.47237 DYNA EXTERN> -164.92900 -1185.26327 0.00000 -153.55013 0.00000 DYNA PRESS> 0.00000 -54.80715 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 -996.26302 240.18905 -1236.45206 290.89922 DYNA PROP> 22.45666 -994.37244 247.92563 1.89057 836.04370 DYNA INTERN> 82.08079 111.21773 0.00000 32.98956 40.35484 DYNA EXTERN> -159.54673 -1191.60970 0.00000 -151.93856 0.00000 DYNA PRESS> 0.00000 -557.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925600 1851.20000 -996.26302 240.18905 -1236.45206 290.89922 DYNA PROP> 22.45666 -991.66078 247.92563 4.60223 836.04370 DYNA INTERN> 82.08079 111.21773 0.00000 32.98956 40.35484 DYNA EXTERN> -159.54673 -1191.60970 0.00000 -151.93856 0.00000 DYNA PRESS> 0.00000 -557.36247 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 -996.39390 257.04952 -1253.44342 311.31938 DYNA PROP> 21.88917 -994.35181 264.67420 2.04208 -196.64468 DYNA INTERN> 80.21020 113.36490 0.00000 38.84161 33.26634 DYNA EXTERN> -168.93672 -1201.63244 0.00000 -148.55732 0.00000 DYNA PRESS> 0.00000 131.09645 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 -997.00234 253.95481 -1250.95715 307.57130 DYNA PROP> 21.35521 -994.38941 261.06353 2.61293 204.49257 DYNA INTERN> 71.62667 115.18409 0.00000 42.78302 39.02352 DYNA EXTERN> -191.45265 -1175.49079 0.00000 -152.63102 0.00000 DYNA PRESS> 0.00000 -136.32838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.00234 253.95481 -1250.95715 307.57130 DYNA PROP> 21.35521 -992.88860 261.06353 4.11374 204.49257 DYNA INTERN> 71.62667 115.18409 0.00000 42.78302 39.02352 DYNA EXTERN> -191.45265 -1175.49079 0.00000 -152.63102 0.00000 DYNA PRESS> 0.00000 -136.32838 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 -997.40356 266.50513 -1263.90869 322.77132 DYNA PROP> 20.87812 -994.30554 273.23547 3.09802 148.52896 DYNA INTERN> 71.19849 101.95261 0.00000 34.06228 32.53341 DYNA EXTERN> -172.81091 -1183.06116 0.00000 -147.78340 0.00000 DYNA PRESS> 0.00000 -99.01931 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 -996.43813 234.67285 -1231.11098 284.21841 DYNA PROP> 21.64495 -994.25379 242.17132 2.18435 -100.11808 DYNA INTERN> 82.94309 110.75608 0.00000 39.99675 37.03891 DYNA EXTERN> -173.78739 -1181.95668 0.00000 -146.10174 0.00000 DYNA PRESS> 0.00000 66.74539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.80880 245.81814 -1242.62694 297.71677 AVER PROP> 21.53668 -994.38274 253.09661 2.42606 262.19205 AVER INTERN> 80.40158 110.69949 0.00000 38.06078 37.02005 AVER EXTERN> -173.53034 -1183.85009 0.00000 -151.42842 0.00000 AVER PRESS> 0.00000 -174.79470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1852.00000 0.42680 8.57158 8.85677 10.38127 FLUC PROP> 0.69283 0.07682 8.32352 0.46056 243.38564 FLUC INTERN> 5.97959 6.73696 0.00000 4.27435 4.40068 FLUC EXTERN> 7.70649 8.58772 0.00000 2.56890 0.00000 FLUC PRESS> 0.00000 162.25710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.19256322E-05 4.19256322E-05 E AT STEP 0 : -994.40372 -994.40372 CORR. COEFFICIENT : 0.15755882 0.15755882 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.43813 234.67285 -1231.11098 284.21841 DYNA PROP> 21.64495 -993.51885 242.17132 2.91929 -100.11808 DYNA INTERN> 82.94309 110.75608 0.00000 39.99675 37.03891 DYNA EXTERN> -173.78739 -1181.95668 0.00000 -146.10174 0.00000 DYNA PRESS> 0.00000 66.74539 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 -995.96724 232.51254 -1228.47978 281.60200 DYNA PROP> 22.55452 -994.45078 240.46569 1.51646 547.12022 DYNA INTERN> 85.18596 117.83589 0.00000 42.90395 38.36458 DYNA EXTERN> -170.35562 -1194.66427 0.00000 -147.75027 0.00000 DYNA PRESS> 0.00000 -364.74682 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 -996.77370 245.01902 -1241.79272 296.74893 DYNA PROP> 21.34429 -994.34238 252.16279 2.43131 395.19147 DYNA INTERN> 81.55617 111.02493 0.00000 48.93001 40.81161 DYNA EXTERN> -188.08007 -1186.33863 0.00000 -149.69675 0.00000 DYNA PRESS> 0.00000 -263.46098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.77370 245.01902 -1241.79272 296.74893 DYNA PROP> 21.34429 -994.17014 252.16279 2.60355 395.19147 DYNA INTERN> 81.55617 111.02493 0.00000 48.93001 40.81161 DYNA EXTERN> -188.08007 -1186.33863 0.00000 -149.69675 0.00000 DYNA PRESS> 0.00000 -263.46098 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 -996.47200 250.56882 -1247.04081 303.47043 DYNA PROP> 21.55542 -994.48226 257.85945 1.98974 -81.63229 DYNA INTERN> 71.15772 124.32562 0.00000 39.51450 34.57563 DYNA EXTERN> -189.68288 -1171.90916 0.00000 -155.02224 0.00000 DYNA PRESS> 0.00000 54.42153 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 -996.37557 234.66723 -1231.04280 284.21160 DYNA PROP> 21.61479 -994.34928 241.83496 2.02629 401.50421 DYNA INTERN> 79.61141 120.64075 0.00000 38.23780 40.32046 DYNA EXTERN> -172.91660 -1183.59406 0.00000 -153.34256 0.00000 DYNA PRESS> 0.00000 -267.66947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37557 234.66723 -1231.04280 284.21160 DYNA PROP> 21.61479 -993.89415 241.83496 2.48142 401.50421 DYNA INTERN> 79.61141 120.64075 0.00000 38.23780 40.32046 DYNA EXTERN> -172.91660 -1183.59406 0.00000 -153.34256 0.00000 DYNA PRESS> 0.00000 -267.66947 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 -996.54907 248.20379 -1244.75287 300.60609 DYNA PROP> 20.95137 -994.33442 255.19191 2.21466 296.49794 DYNA INTERN> 76.75564 116.31710 0.00000 36.89529 33.80329 DYNA EXTERN> -184.56711 -1167.35296 0.00000 -156.60412 0.00000 DYNA PRESS> 0.00000 -197.66529 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 -995.88749 235.47381 -1231.36130 285.18848 DYNA PROP> 22.12655 -994.40230 243.32114 1.48519 552.68244 DYNA INTERN> 83.24895 112.49218 0.00000 44.24595 37.33051 DYNA EXTERN> -177.50798 -1175.58551 0.00000 -155.58540 0.00000 DYNA PRESS> 0.00000 -368.45496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.88749 235.47381 -1231.36130 285.18848 DYNA PROP> 22.12655 -992.72548 243.32114 3.16201 552.68244 DYNA INTERN> 83.24895 112.49218 0.00000 44.24595 37.33051 DYNA EXTERN> -177.50798 -1175.58551 0.00000 -155.58540 0.00000 DYNA PRESS> 0.00000 -368.45496 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 -996.48342 249.08053 -1245.56395 301.66793 DYNA PROP> 21.50040 -994.27706 256.28663 2.20635 -170.47327 DYNA INTERN> 75.44004 108.45277 0.00000 39.75251 36.69784 DYNA EXTERN> -173.62457 -1180.44612 0.00000 -151.83642 0.00000 DYNA PRESS> 0.00000 113.64885 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 -996.19845 241.97527 -1238.17371 293.06256 DYNA PROP> 21.95625 -994.23118 249.38764 1.96727 63.38684 DYNA INTERN> 74.02102 112.63424 0.00000 49.08346 39.38541 DYNA EXTERN> -169.21851 -1193.80815 0.00000 -150.27118 0.00000 DYNA PRESS> 0.00000 -42.25789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.19845 241.97527 -1238.17371 293.06256 DYNA PROP> 21.95625 -991.92197 249.38764 4.27648 63.38684 DYNA INTERN> 74.02102 112.63424 0.00000 49.08346 39.38541 DYNA EXTERN> -169.21851 -1193.80815 0.00000 -150.27118 0.00000 DYNA PRESS> 0.00000 -42.25789 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 -996.26280 230.50287 -1226.76567 279.16803 DYNA PROP> 21.29302 -994.36658 237.86211 1.89622 147.16901 DYNA INTERN> 72.65818 111.38094 0.00000 50.31954 42.25551 DYNA EXTERN> -176.37805 -1171.82596 0.00000 -155.17583 0.00000 DYNA PRESS> 0.00000 -98.11267 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 -996.33390 242.76208 -1239.09598 294.01548 DYNA PROP> 21.75839 -994.28311 249.94033 2.05079 495.95695 DYNA INTERN> 88.89166 99.95950 0.00000 44.77729 33.43585 DYNA EXTERN> -174.78860 -1176.41036 0.00000 -154.96132 0.00000 DYNA PRESS> 0.00000 -330.63796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.67069 246.22301 -1242.89370 298.20711 AVER PROP> 21.14953 -994.32649 253.25677 2.34420 238.88632 AVER INTERN> 78.04758 112.04499 0.00000 40.30231 37.31571 AVER EXTERN> -177.01262 -1180.79711 0.00000 -152.79457 0.00000 AVER PRESS> 0.00000 -159.25754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1854.00000 0.42253 8.28728 8.57350 10.03694 FLUC PROP> 0.69118 0.07511 8.03377 0.45713 277.20611 FLUC INTERN> 6.43755 7.35176 0.00000 4.42664 4.27875 FLUC EXTERN> 8.36448 7.80493 0.00000 3.00975 0.00000 FLUC PRESS> 0.00000 184.80408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08439171E-04 1.08439171E-04 E AT STEP 0 : -994.38076 -994.38076 CORR. COEFFICIENT : 0.41674949 0.41674949 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.33390 242.76208 -1239.09598 294.01548 DYNA PROP> 21.75839 -994.90265 249.94033 1.43125 495.95695 DYNA INTERN> 88.89166 99.95950 0.00000 44.77729 33.43585 DYNA EXTERN> -174.78860 -1176.41036 0.00000 -154.96132 0.00000 DYNA PRESS> 0.00000 -330.63796 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 -996.66280 256.07075 -1252.73355 310.13397 DYNA PROP> 21.85585 -994.34998 263.24644 2.31282 378.48628 DYNA INTERN> 81.88446 104.16699 0.00000 40.94857 38.01441 DYNA EXTERN> -177.22789 -1185.82209 0.00000 -154.69801 0.00000 DYNA PRESS> 0.00000 -252.32418 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 -996.62928 236.23605 -1232.86533 286.11164 DYNA PROP> 21.78596 -994.52466 243.67990 2.10462 269.51955 DYNA INTERN> 82.72095 122.69761 0.00000 32.23730 37.11965 DYNA EXTERN> -184.31024 -1168.47225 0.00000 -154.85835 0.00000 DYNA PRESS> 0.00000 -179.67970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.62928 236.23605 -1232.86533 286.11164 DYNA PROP> 21.78596 -996.82955 243.67990 -0.20027 269.51955 DYNA INTERN> 82.72095 122.69761 0.00000 32.23730 37.11965 DYNA EXTERN> -184.31024 -1168.47225 0.00000 -154.85835 0.00000 DYNA PRESS> 0.00000 -179.67970 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 -996.58659 246.60582 -1243.19242 298.67075 DYNA PROP> 21.81863 -994.33311 253.95157 2.25349 556.19942 DYNA INTERN> 77.53572 117.60700 0.00000 43.42215 35.13114 DYNA EXTERN> -171.90719 -1193.12609 0.00000 -151.85515 0.00000 DYNA PRESS> 0.00000 -370.79961 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 -997.19911 249.19896 -1246.39807 301.81136 DYNA PROP> 20.61188 -994.26984 255.85296 2.92927 468.03910 DYNA INTERN> 76.98222 107.14470 0.00000 45.40396 33.28698 DYNA EXTERN> -165.82957 -1197.26416 0.00000 -146.12219 0.00000 DYNA PRESS> 0.00000 -312.02607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.19911 249.19896 -1246.39807 301.81136 DYNA PROP> 20.61188 -994.24866 255.85296 2.95045 468.03910 DYNA INTERN> 76.98222 107.14470 0.00000 45.40396 33.28698 DYNA EXTERN> -165.82957 -1197.26416 0.00000 -146.12219 0.00000 DYNA PRESS> 0.00000 -312.02607 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 -997.22519 254.89995 -1252.12514 308.71598 DYNA PROP> 20.54440 -994.25245 261.59350 2.97274 187.95837 DYNA INTERN> 77.12816 105.08987 0.00000 40.61671 33.27096 DYNA EXTERN> -181.15961 -1176.69827 0.00000 -150.37295 0.00000 DYNA PRESS> 0.00000 -125.30558 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 -996.53199 235.95860 -1232.49060 285.77562 DYNA PROP> 21.57332 -994.27710 243.15417 2.25489 216.25764 DYNA INTERN> 91.29845 107.29068 0.00000 48.33107 33.83982 DYNA EXTERN> -186.46102 -1176.21856 0.00000 -150.57104 0.00000 DYNA PRESS> 0.00000 -144.17176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.53199 235.95860 -1232.49060 285.77562 DYNA PROP> 21.57332 -996.60383 243.15417 -0.07183 216.25764 DYNA INTERN> 91.29845 107.29068 0.00000 48.33107 33.83982 DYNA EXTERN> -186.46102 -1176.21856 0.00000 -150.57104 0.00000 DYNA PRESS> 0.00000 -144.17176 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 -996.00427 226.47390 -1222.47817 274.28845 DYNA PROP> 22.07265 -994.25607 234.13214 1.74820 -227.59251 DYNA INTERN> 79.22513 110.20621 0.00000 47.67728 43.93558 DYNA EXTERN> -168.98964 -1185.32016 0.00000 -149.21257 0.00000 DYNA PRESS> 0.00000 151.72834 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 -996.47778 236.44051 -1232.91829 286.35927 DYNA PROP> 21.93139 -994.28026 243.83779 2.19752 -172.12800 DYNA INTERN> 86.71907 111.47824 0.00000 36.35348 31.28445 DYNA EXTERN> -160.96732 -1187.57682 0.00000 -150.20941 0.00000 DYNA PRESS> 0.00000 114.75200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47778 236.44051 -1232.91829 286.35927 DYNA PROP> 21.93139 -993.55274 243.83779 2.92505 -172.12800 DYNA INTERN> 86.71907 111.47824 0.00000 36.35348 31.28445 DYNA EXTERN> -160.96732 -1187.57682 0.00000 -150.20941 0.00000 DYNA PRESS> 0.00000 114.75200 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 -996.78167 246.20729 -1242.98897 298.18808 DYNA PROP> 21.70056 -994.37412 253.22457 2.40755 -433.86529 DYNA INTERN> 80.49279 100.97040 0.00000 41.18404 38.58510 DYNA EXTERN> -159.09378 -1192.54518 0.00000 -152.58233 0.00000 DYNA PRESS> 0.00000 289.24353 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 -996.72772 254.51639 -1251.24411 308.25144 DYNA PROP> 21.54856 -994.36493 261.66825 2.36279 307.93047 DYNA INTERN> 82.67035 110.86884 0.00000 43.96200 32.72683 DYNA EXTERN> -179.37693 -1184.17702 0.00000 -157.91818 0.00000 DYNA PRESS> 0.00000 -205.28698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.70022 246.14071 -1242.84093 298.10743 AVER PROP> 21.22594 -994.32401 253.26597 2.37621 251.99499 AVER INTERN> 78.87835 110.12046 0.00000 42.67188 37.02213 AVER EXTERN> -175.19992 -1184.42449 0.00000 -151.90933 0.00000 AVER PRESS> 0.00000 -167.99666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1856.00000 0.40349 8.52756 8.78099 10.32795 FLUC PROP> 0.67483 0.07792 8.29577 0.43484 255.26139 FLUC INTERN> 6.20495 7.69985 0.00000 5.08688 3.92422 FLUC EXTERN> 7.72571 7.84288 0.00000 2.57649 0.00000 FLUC PRESS> 0.00000 170.17426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.52347690E-05 5.52347690E-05 E AT STEP 0 : -994.35166 -994.35166 CORR. COEFFICIENT : 0.20463440 0.20463440 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72772 254.51639 -1251.24411 308.25144 DYNA PROP> 21.54856 -992.37492 261.66825 4.35280 307.93047 DYNA INTERN> 82.67035 110.86884 0.00000 43.96200 32.72683 DYNA EXTERN> -179.37693 -1184.17702 0.00000 -157.91818 0.00000 DYNA PRESS> 0.00000 -205.28698 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 -996.51510 239.72713 -1236.24223 290.33978 DYNA PROP> 21.49000 -994.39243 247.00399 2.12266 837.42896 DYNA INTERN> 83.78347 110.47756 0.00000 38.92911 37.47544 DYNA EXTERN> -176.16030 -1175.30831 0.00000 -155.43920 0.00000 DYNA PRESS> 0.00000 -558.28597 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 -996.54853 237.65883 -1234.20736 287.83481 DYNA PROP> 21.04842 -994.36545 244.77588 2.18308 99.08807 DYNA INTERN> 82.44040 108.82374 0.00000 31.41314 40.41286 DYNA EXTERN> -174.46284 -1166.76534 0.00000 -156.06932 0.00000 DYNA PRESS> 0.00000 -66.05871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.54853 237.65883 -1234.20736 287.83481 DYNA PROP> 21.04842 -992.98172 244.77588 3.56681 99.08807 DYNA INTERN> 82.44040 108.82374 0.00000 31.41314 40.41286 DYNA EXTERN> -174.46284 -1166.76534 0.00000 -156.06932 0.00000 DYNA PRESS> 0.00000 -66.05871 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 -996.10764 259.49532 -1255.60296 314.28155 DYNA PROP> 22.66897 -994.45870 267.33573 1.64894 684.61087 DYNA INTERN> 90.84930 111.92807 0.00000 28.28136 33.83039 DYNA EXTERN> -178.60375 -1189.41411 0.00000 -152.47421 0.00000 DYNA PRESS> 0.00000 -456.40725 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 -996.46235 236.22674 -1232.68909 286.10037 DYNA PROP> 22.18964 -994.44709 243.73822 2.01526 376.49794 DYNA INTERN> 91.91333 105.78625 0.00000 41.62338 38.35264 DYNA EXTERN> -160.87124 -1199.26412 0.00000 -150.22933 0.00000 DYNA PRESS> 0.00000 -250.99863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46235 236.22674 -1232.68909 286.10037 DYNA PROP> 22.18964 -994.41083 243.73822 2.05151 376.49794 DYNA INTERN> 91.91333 105.78625 0.00000 41.62338 38.35264 DYNA EXTERN> -160.87124 -1199.26412 0.00000 -150.22933 0.00000 DYNA PRESS> 0.00000 -250.99863 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 -996.05296 239.11978 -1235.17273 289.60420 DYNA PROP> 22.88456 -994.27957 246.90932 1.77338 15.27423 DYNA INTERN> 89.61713 103.73266 0.00000 40.18474 29.59404 DYNA EXTERN> -172.19346 -1178.43049 0.00000 -147.67735 0.00000 DYNA PRESS> 0.00000 -10.18282 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 -997.30081 257.67931 -1254.98012 312.08214 DYNA PROP> 20.84886 -994.14183 264.21864 3.15897 145.76414 DYNA INTERN> 84.80438 97.51213 0.00000 45.52880 29.71930 DYNA EXTERN> -169.71144 -1195.93491 0.00000 -146.89836 0.00000 DYNA PRESS> 0.00000 -97.17609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928600 1857.20000 -997.30081 257.67931 -1254.98012 312.08214 DYNA PROP> 20.84886 -995.83914 264.21864 1.46167 145.76414 DYNA INTERN> 84.80438 97.51213 0.00000 45.52880 29.71930 DYNA EXTERN> -169.71144 -1195.93491 0.00000 -146.89836 0.00000 DYNA PRESS> 0.00000 -97.17609 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 -996.54551 254.20693 -1250.75243 307.87664 DYNA PROP> 21.95712 -994.20010 261.47669 2.34541 94.02108 DYNA INTERN> 81.47517 106.27806 0.00000 41.25675 36.62139 DYNA EXTERN> -183.05560 -1187.75324 0.00000 -145.57497 0.00000 DYNA PRESS> 0.00000 -62.68072 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 -997.40928 254.15674 -1251.56603 307.81586 DYNA PROP> 20.53371 -994.17484 260.61049 3.23444 55.63910 DYNA INTERN> 68.33075 109.35065 0.00000 38.06005 31.72894 DYNA EXTERN> -165.29145 -1186.62219 0.00000 -147.12277 0.00000 DYNA PRESS> 0.00000 -37.09273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928800 1857.60000 -997.40928 254.15674 -1251.56603 307.81586 DYNA PROP> 20.53371 -997.26275 260.61049 0.14653 55.63910 DYNA INTERN> 68.33075 109.35065 0.00000 38.06005 31.72894 DYNA EXTERN> -165.29145 -1186.62219 0.00000 -147.12277 0.00000 DYNA PRESS> 0.00000 -37.09273 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 -996.73569 258.38628 -1255.12198 312.93837 DYNA PROP> 21.33916 -994.18134 265.53905 2.55436 165.49188 DYNA INTERN> 76.29939 107.45130 0.00000 41.24345 33.64305 DYNA EXTERN> -163.13574 -1202.56698 0.00000 -148.05645 0.00000 DYNA PRESS> 0.00000 -110.32792 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 -996.47795 241.19097 -1237.66892 292.11267 DYNA PROP> 21.81837 -994.29910 248.54256 2.17885 319.00445 DYNA INTERN> 86.07141 104.01227 0.00000 35.57926 37.34227 DYNA EXTERN> -183.74525 -1169.16968 0.00000 -147.75919 0.00000 DYNA PRESS> 0.00000 -212.66963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.68331 245.53217 -1242.21548 297.37042 AVER PROP> 21.47455 -994.30149 252.68312 2.38181 258.15574 AVER INTERN> 81.20324 109.50923 0.00000 39.68922 36.71587 AVER EXTERN> -174.70622 -1184.25553 0.00000 -150.37129 0.00000 AVER PRESS> 0.00000 -172.10383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1858.00000 0.40973 8.59252 8.84822 10.40663 FLUC PROP> 0.67209 0.09629 8.35387 0.44244 229.74961 FLUC INTERN> 6.17263 7.57915 0.00000 4.77697 4.59390 FLUC EXTERN> 7.70409 8.58664 0.00000 3.94105 0.00000 FLUC PRESS> 0.00000 153.16640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11877984E-04 2.11877984E-04 E AT STEP 0 : -994.40754 -994.40754 CORR. COEFFICIENT : 0.63518471 0.63518471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47795 241.19097 -1237.66892 292.11267 DYNA PROP> 21.81837 -997.10818 248.54256 -0.63024 319.00445 DYNA INTERN> 86.07141 104.01227 0.00000 35.57926 37.34227 DYNA EXTERN> -183.74525 -1169.16968 0.00000 -147.75919 0.00000 DYNA PRESS> 0.00000 -212.66963 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 -996.55742 235.05525 -1231.61267 284.68155 DYNA PROP> 22.56077 -994.30719 242.76325 2.25023 536.40812 DYNA INTERN> 92.52186 110.29149 0.00000 35.26046 35.96635 DYNA EXTERN> -167.89055 -1191.47364 0.00000 -146.28864 0.00000 DYNA PRESS> 0.00000 -357.60541 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 -997.02634 241.42817 -1238.45451 292.39995 DYNA PROP> 21.85587 -994.25029 248.47192 2.77605 213.91734 DYNA INTERN> 83.91804 104.12304 0.00000 41.91605 39.17482 DYNA EXTERN> -179.70538 -1180.70819 0.00000 -147.17288 0.00000 DYNA PRESS> 0.00000 -142.61156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.02634 241.42817 -1238.45451 292.39995 DYNA PROP> 21.85587 -993.89362 248.47192 3.13272 213.91734 DYNA INTERN> 83.91804 104.12304 0.00000 41.91605 39.17482 DYNA EXTERN> -179.70538 -1180.70819 0.00000 -147.17288 0.00000 DYNA PRESS> 0.00000 -142.61156 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 -997.08410 241.59100 -1238.67510 292.59716 DYNA PROP> 20.86974 -994.26259 248.70649 2.82152 169.22975 DYNA INTERN> 76.31953 112.53545 0.00000 35.90331 34.16853 DYNA EXTERN> -168.07456 -1182.10430 0.00000 -147.42305 0.00000 DYNA PRESS> 0.00000 -112.81983 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 -996.72942 248.31048 -1245.03990 300.73530 DYNA PROP> 21.60079 -994.31189 255.57715 2.41753 348.72348 DYNA INTERN> 74.76405 122.11106 0.00000 43.68028 34.92226 DYNA EXTERN> -178.81479 -1193.50694 0.00000 -148.19581 0.00000 DYNA PRESS> 0.00000 -232.48232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.72942 248.31048 -1245.03990 300.73530 DYNA PROP> 21.60079 -995.59349 255.57715 1.13593 348.72348 DYNA INTERN> 74.76405 122.11106 0.00000 43.68028 34.92226 DYNA EXTERN> -178.81479 -1193.50694 0.00000 -148.19581 0.00000 DYNA PRESS> 0.00000 -232.48232 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 -996.48241 234.78833 -1231.27074 284.35827 DYNA PROP> 22.10049 -994.38575 242.22066 2.09666 436.42502 DYNA INTERN> 87.68762 118.29027 0.00000 35.05768 39.90604 DYNA EXTERN> -174.67928 -1187.26791 0.00000 -150.26514 0.00000 DYNA PRESS> 0.00000 -290.95001 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 -996.43947 236.54688 -1232.98635 286.48810 DYNA PROP> 21.74594 -994.31746 243.92572 2.12201 187.23636 DYNA INTERN> 73.69624 113.09510 0.00000 41.59986 38.17634 DYNA EXTERN> -174.31541 -1174.16987 0.00000 -151.06862 0.00000 DYNA PRESS> 0.00000 -124.82424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.43947 236.54688 -1232.98635 286.48810 DYNA PROP> 21.74594 -992.15937 243.92572 4.28010 187.23636 DYNA INTERN> 73.69624 113.09510 0.00000 41.59986 38.17634 DYNA EXTERN> -174.31541 -1174.16987 0.00000 -151.06862 0.00000 DYNA PRESS> 0.00000 -124.82424 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 -997.45407 255.23218 -1252.68624 309.11835 DYNA PROP> 20.02735 -994.34131 261.62013 3.11276 249.32103 DYNA INTERN> 72.40180 106.15720 0.00000 34.05883 36.81888 DYNA EXTERN> -172.37612 -1176.16591 0.00000 -153.58092 0.00000 DYNA PRESS> 0.00000 -166.21402 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 -996.23090 241.90459 -1238.13550 292.97697 DYNA PROP> 22.00640 -994.36891 249.61382 1.86199 66.92821 DYNA INTERN> 85.09911 110.07585 0.00000 43.52236 43.90664 DYNA EXTERN> -176.07800 -1195.04856 0.00000 -149.61290 0.00000 DYNA PRESS> 0.00000 -44.61881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.23090 241.90459 -1238.13550 292.97697 DYNA PROP> 22.00640 -992.25406 249.61382 3.97685 66.92821 DYNA INTERN> 85.09911 110.07585 0.00000 43.52236 43.90664 DYNA EXTERN> -176.07800 -1195.04856 0.00000 -149.61290 0.00000 DYNA PRESS> 0.00000 -44.61881 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 -997.11952 248.35043 -1245.46996 300.78369 DYNA PROP> 20.64756 -994.22646 254.90335 2.89306 357.93895 DYNA INTERN> 87.11650 109.08163 0.00000 36.15227 27.20125 DYNA EXTERN> -177.63810 -1181.07507 0.00000 -146.30844 0.00000 DYNA PRESS> 0.00000 -238.62597 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 -997.49135 270.45789 -1267.94924 327.55861 DYNA PROP> 20.25618 -994.24439 276.83971 3.24695 236.51391 DYNA INTERN> 69.86592 100.71571 0.00000 32.30743 39.54927 DYNA EXTERN> -179.21044 -1182.56981 0.00000 -148.60732 0.00000 DYNA PRESS> 0.00000 -157.67594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.72940 246.47733 -1243.20673 298.51512 AVER PROP> 21.58929 -994.31660 253.71012 2.41280 245.69490 AVER INTERN> 79.90902 111.75762 0.00000 39.45174 36.68593 AVER EXTERN> -175.26856 -1187.26342 0.00000 -148.47907 0.00000 AVER PRESS> 0.00000 -163.79660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1860.00000 0.40640 8.32505 8.59515 10.08269 FLUC PROP> 0.72065 0.05920 8.05930 0.44251 279.04350 FLUC INTERN> 6.44824 7.23018 0.00000 4.24265 4.18758 FLUC EXTERN> 6.82055 7.39574 0.00000 2.36903 0.00000 FLUC PRESS> 0.00000 186.02900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.96383892E-06 -6.96383892E-06 E AT STEP 0 : -994.31311 -994.31311 CORR. COEFFICIENT : -3.39558952E-02 -3.39558952E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.49135 270.45789 -1267.94924 327.55861 DYNA PROP> 20.25618 -994.80719 276.83971 2.68416 236.51391 DYNA INTERN> 69.86592 100.71571 0.00000 32.30743 39.54927 DYNA EXTERN> -179.21044 -1182.56981 0.00000 -148.60732 0.00000 DYNA PRESS> 0.00000 -157.67594 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 -997.08655 251.49412 -1248.58067 304.59109 DYNA PROP> 20.48958 -994.35389 258.15428 2.73266 99.95574 DYNA INTERN> 72.03778 99.26446 0.00000 47.59305 38.82281 DYNA EXTERN> -173.09446 -1179.69876 0.00000 -153.50554 0.00000 DYNA PRESS> 0.00000 -66.63716 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 -996.32194 242.46747 -1238.78941 293.65868 DYNA PROP> 21.49688 -994.27597 249.92416 2.04597 112.75066 DYNA INTERN> 80.26008 114.22684 0.00000 38.54631 29.98605 DYNA EXTERN> -174.52178 -1174.67111 0.00000 -152.61580 0.00000 DYNA PRESS> 0.00000 -75.16711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.32194 242.46747 -1238.78941 293.65868 DYNA PROP> 21.49688 -990.49907 249.92416 5.82287 112.75066 DYNA INTERN> 80.26008 114.22684 0.00000 38.54631 29.98605 DYNA EXTERN> -174.52178 -1174.67111 0.00000 -152.61580 0.00000 DYNA PRESS> 0.00000 -75.16711 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 -996.17476 238.01328 -1234.18804 288.26410 DYNA PROP> 22.48591 -994.30659 245.52435 1.86817 342.94484 DYNA INTERN> 89.78706 102.85537 0.00000 40.38688 37.17805 DYNA EXTERN> -169.11704 -1181.97506 0.00000 -153.30331 0.00000 DYNA PRESS> 0.00000 -228.62990 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 -996.97223 235.89735 -1232.86958 285.70144 DYNA PROP> 21.06185 -994.13218 242.56770 2.84005 491.84410 DYNA INTERN> 81.20352 110.81693 0.00000 34.82949 43.93024 DYNA EXTERN> -181.27576 -1169.97103 0.00000 -152.40297 0.00000 DYNA PRESS> 0.00000 -327.89607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97223 235.89735 -1232.86958 285.70144 DYNA PROP> 21.06185 -995.21742 242.56770 1.75481 491.84410 DYNA INTERN> 81.20352 110.81693 0.00000 34.82949 43.93024 DYNA EXTERN> -181.27576 -1169.97103 0.00000 -152.40297 0.00000 DYNA PRESS> 0.00000 -327.89607 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 -996.18775 239.15129 -1235.33904 289.64237 DYNA PROP> 22.04900 -994.20908 246.73782 1.97867 379.87229 DYNA INTERN> 74.93430 121.77984 0.00000 36.16177 39.40489 DYNA EXTERN> -175.59668 -1179.94918 0.00000 -152.07396 0.00000 DYNA PRESS> 0.00000 -253.24819 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 -996.64212 254.93489 -1251.57701 308.75830 DYNA PROP> 21.75970 -994.20562 262.16282 2.43650 202.24566 DYNA INTERN> 73.61492 106.83855 0.00000 40.36332 41.71543 DYNA EXTERN> -170.25979 -1193.14106 0.00000 -150.70838 0.00000 DYNA PRESS> 0.00000 -134.83044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.64212 254.93489 -1251.57701 308.75830 DYNA PROP> 21.75970 -995.77408 262.16282 0.86804 202.24566 DYNA INTERN> 73.61492 106.83855 0.00000 40.36332 41.71543 DYNA EXTERN> -170.25979 -1193.14106 0.00000 -150.70838 0.00000 DYNA PRESS> 0.00000 -134.83044 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 -996.89125 249.14675 -1246.03800 301.74813 DYNA PROP> 21.08475 -994.19613 255.88912 2.69511 696.30235 DYNA INTERN> 87.49463 98.14573 0.00000 35.26894 42.18781 DYNA EXTERN> -183.07989 -1172.71668 0.00000 -153.33853 0.00000 DYNA PRESS> 0.00000 -464.20157 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 -996.88602 249.06125 -1245.94727 301.64458 DYNA PROP> 20.94726 -994.27113 255.99832 2.61489 355.57752 DYNA INTERN> 74.65503 118.76804 0.00000 38.10271 37.34006 DYNA EXTERN> -179.22474 -1181.74286 0.00000 -153.84551 0.00000 DYNA PRESS> 0.00000 -237.05168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.88602 249.06125 -1245.94727 301.64458 DYNA PROP> 20.94726 -996.16505 255.99832 0.72097 355.57752 DYNA INTERN> 74.65503 118.76804 0.00000 38.10271 37.34006 DYNA EXTERN> -179.22474 -1181.74286 0.00000 -153.84551 0.00000 DYNA PRESS> 0.00000 -237.05168 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 -996.55749 234.69676 -1231.25425 284.24737 DYNA PROP> 21.69704 -994.21495 241.99089 2.34254 24.44563 DYNA INTERN> 76.90362 125.77765 0.00000 36.78404 34.27646 DYNA EXTERN> -174.38865 -1174.80227 0.00000 -155.80510 0.00000 DYNA PRESS> 0.00000 -16.29709 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 -996.53333 252.48947 -1249.02281 305.79659 DYNA PROP> 22.26036 -994.19425 259.75788 2.33909 282.20286 DYNA INTERN> 86.73832 112.15841 0.00000 34.84647 38.36497 DYNA EXTERN> -191.40835 -1175.85273 0.00000 -153.86988 0.00000 DYNA PRESS> 0.00000 -188.13524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.62078 245.78832 -1242.40910 297.68064 AVER PROP> 21.47466 -994.23786 252.93939 2.38292 268.18229 AVER INTERN> 79.95052 110.74442 0.00000 37.41677 36.75774 AVER EXTERN> -174.68439 -1179.73239 0.00000 -152.86177 0.00000 AVER PRESS> 0.00000 -178.78819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1862.00000 0.44433 9.11771 9.39538 11.04270 FLUC PROP> 0.73334 0.08002 8.86836 0.48437 251.45962 FLUC INTERN> 6.40452 7.57045 0.00000 3.84608 4.35401 FLUC EXTERN> 6.76098 8.13698 0.00000 1.91882 0.00000 FLUC PRESS> 0.00000 167.63974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.60872883E-05 9.60872883E-05 E AT STEP 0 : -994.28595 -994.28595 CORR. COEFFICIENT : 0.34661669 0.34661669 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.53333 252.48947 -1249.02281 305.79659 DYNA PROP> 22.26036 -994.00567 259.75788 2.52766 282.20286 DYNA INTERN> 86.73832 112.15841 0.00000 34.84647 38.36497 DYNA EXTERN> -191.40835 -1175.85273 0.00000 -153.86988 0.00000 DYNA PRESS> 0.00000 -188.13524 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 -996.62112 252.85483 -1249.47594 306.23908 DYNA PROP> 20.95484 -994.04888 259.78799 2.57224 473.97671 DYNA INTERN> 77.01895 114.19785 0.00000 41.22085 32.49015 DYNA EXTERN> -166.16973 -1197.01742 0.00000 -151.21659 0.00000 DYNA PRESS> 0.00000 -315.98448 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 -996.83791 258.53646 -1255.37437 313.12025 DYNA PROP> 20.19804 -994.13116 265.14721 2.70675 -61.95947 DYNA INTERN> 65.05712 117.29906 0.00000 37.46380 39.67348 DYNA EXTERN> -174.39512 -1189.59129 0.00000 -150.88143 0.00000 DYNA PRESS> 0.00000 41.30632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98919 OLD TEMPERATURE - 313.1202 NEW TEMPERATURE - 306.3879 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533821E-02 -1.9478564 VELOCITY : -4.37050595E-14 -4.31053084E-14 1.58651948E-02 ANGULAR MOMENTUM : -269.77776 -428.07030 -5.89774933E-10 KINETIC ENERGY : 0.44264303 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.32208 252.05229 -1255.37437 305.26710 DYNA PROP> 20.19804 -1001.11310 258.66169 2.20898 -62.58248 DYNA INTERN> 65.05712 117.29906 0.00000 37.46380 39.67348 DYNA EXTERN> -174.39512 -1189.59129 0.00000 -150.88143 0.00000 DYNA PRESS> 0.00000 41.72166 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 -1002.99388 240.41800 -1243.41189 291.17652 DYNA PROP> 21.01115 -1000.98119 247.45154 2.01270 631.49032 DYNA INTERN> 72.01646 112.86627 0.00000 43.15781 42.38269 DYNA EXTERN> -177.09152 -1184.65569 0.00000 -152.08790 0.00000 DYNA PRESS> 0.00000 -420.99354 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 -1003.03617 234.23976 -1237.27592 283.69388 DYNA PROP> 20.94318 -1000.82177 241.00238 2.21440 297.66078 DYNA INTERN> 84.11035 109.97840 0.00000 31.53899 35.34955 DYNA EXTERN> -173.87585 -1172.06934 0.00000 -152.30803 0.00000 DYNA PRESS> 0.00000 -198.44052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.03617 234.23976 -1237.27592 283.69388 DYNA PROP> 20.94318 -997.56679 241.00238 5.46938 297.66078 DYNA INTERN> 84.11035 109.97840 0.00000 31.53899 35.34955 DYNA EXTERN> -173.87585 -1172.06934 0.00000 -152.30803 0.00000 DYNA PRESS> 0.00000 -198.44052 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 -1002.98983 241.65251 -1244.64234 292.67166 DYNA PROP> 20.93422 -1000.78400 248.24288 2.20583 339.03266 DYNA INTERN> 79.30105 99.95430 0.00000 46.01236 36.75449 DYNA EXTERN> -173.47351 -1179.14335 0.00000 -154.04769 0.00000 DYNA PRESS> 0.00000 -226.02178 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 -1003.02745 241.71689 -1244.74434 292.74963 DYNA PROP> 20.02234 -1000.66620 247.97327 2.36125 210.11372 DYNA INTERN> 73.03899 110.84323 0.00000 43.95072 38.13586 DYNA EXTERN> -171.49594 -1187.32649 0.00000 -151.89070 0.00000 DYNA PRESS> 0.00000 -140.07582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931600 1863.20000 -1003.02745 241.71689 -1244.74434 292.74963 DYNA PROP> 20.02234 -1001.60988 247.97327 1.41758 210.11372 DYNA INTERN> 73.03899 110.84323 0.00000 43.95072 38.13586 DYNA EXTERN> -171.49594 -1187.32649 0.00000 -151.89070 0.00000 DYNA PRESS> 0.00000 -140.07582 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 -1002.55740 245.52907 -1248.08647 297.36666 DYNA PROP> 21.27598 -1000.80447 252.35683 1.75293 166.58257 DYNA INTERN> 83.06376 111.84014 0.00000 32.22337 33.11506 DYNA EXTERN> -175.73180 -1178.07861 0.00000 -154.51839 0.00000 DYNA PRESS> 0.00000 -111.05505 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 -1002.92452 243.84217 -1246.76669 295.32361 DYNA PROP> 20.62592 -1000.74973 250.39363 2.17480 629.32642 DYNA INTERN> 83.98608 105.81926 0.00000 37.34966 36.68998 DYNA EXTERN> -181.05408 -1176.26344 0.00000 -153.29414 0.00000 DYNA PRESS> 0.00000 -419.55094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.92452 243.84217 -1246.76669 295.32361 DYNA PROP> 20.62592 -1002.11341 250.39363 0.81111 629.32642 DYNA INTERN> 83.98608 105.81926 0.00000 37.34966 36.68998 DYNA EXTERN> -181.05408 -1176.26344 0.00000 -153.29414 0.00000 DYNA PRESS> 0.00000 -419.55094 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 -1002.91414 251.66722 -1254.58136 304.80073 DYNA PROP> 20.59958 -1000.82267 258.14686 2.09147 384.41487 DYNA INTERN> 82.02796 108.61271 0.00000 35.66936 34.24582 DYNA EXTERN> -169.95656 -1193.13538 0.00000 -152.04527 0.00000 DYNA PRESS> 0.00000 -256.27658 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 -1003.26721 262.02727 -1265.29447 317.34806 DYNA PROP> 20.43774 -1000.87025 268.26432 2.39696 541.35154 DYNA INTERN> 78.32707 102.02450 0.00000 31.70553 37.75412 DYNA EXTERN> -173.05436 -1186.21178 0.00000 -155.83955 0.00000 DYNA PRESS> 0.00000 -360.90103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.69395 244.82045 -1246.51440 296.50843 AVER PROP> 20.81884 -999.46325 251.51191 2.23070 239.60962 AVER INTERN> 77.38284 111.73150 0.00000 39.41964 35.39498 AVER EXTERN> -174.62126 -1183.19442 0.00000 -152.62768 0.00000 AVER PRESS> 0.00000 -159.73975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1864.00000 2.63410 8.50137 8.20659 10.29623 FLUC PROP> 0.62882 2.67946 8.38973 0.34745 251.35333 FLUC INTERN> 5.83734 6.49219 0.00000 4.38962 3.68251 FLUC EXTERN> 6.23234 6.77240 0.00000 1.43972 0.00000 FLUC PRESS> 0.00000 167.56889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.32970104E-03 -6.32970104E-03 E AT STEP 0 : -996.29524 -996.29524 CORR. COEFFICIENT : -0.68193891 -0.68193891 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.26721 262.02727 -1265.29447 317.34806 DYNA PROP> 20.43774 -1001.72599 268.26432 1.54122 541.35154 DYNA INTERN> 78.32707 102.02450 0.00000 31.70553 37.75412 DYNA EXTERN> -173.05436 -1186.21178 0.00000 -155.83955 0.00000 DYNA PRESS> 0.00000 -360.90103 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 -1003.44024 246.41611 -1249.85635 298.44098 DYNA PROP> 19.44730 -1000.81842 252.39414 2.62182 238.19734 DYNA INTERN> 69.58761 107.85186 0.00000 40.91750 32.84459 DYNA EXTERN> -168.71670 -1177.33439 0.00000 -155.00682 0.00000 DYNA PRESS> 0.00000 -158.79823 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 -1002.98914 256.28333 -1259.27247 310.39142 DYNA PROP> 20.55126 -1000.80272 262.87987 2.18642 209.95013 DYNA INTERN> 81.30171 105.70947 0.00000 44.66866 28.00584 DYNA EXTERN> -184.52420 -1183.45995 0.00000 -150.97401 0.00000 DYNA PRESS> 0.00000 -139.96675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.98914 256.28333 -1259.27247 310.39142 DYNA PROP> 20.55126 -1001.18501 262.87987 1.80413 209.95013 DYNA INTERN> 81.30171 105.70947 0.00000 44.66866 28.00584 DYNA EXTERN> -184.52420 -1183.45995 0.00000 -150.97401 0.00000 DYNA PRESS> 0.00000 -139.96675 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 -1002.70831 239.53831 -1242.24662 290.11110 DYNA PROP> 21.33842 -1000.79734 246.37703 1.91097 297.82924 DYNA INTERN> 80.90734 107.70687 0.00000 41.92432 38.48617 DYNA EXTERN> -183.22872 -1180.77663 0.00000 -147.26596 0.00000 DYNA PRESS> 0.00000 -198.55282 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 -1002.68401 242.09122 -1244.77524 293.20300 DYNA PROP> 21.44505 -1000.85676 249.16533 1.82726 725.26948 DYNA INTERN> 87.66314 103.90982 0.00000 45.61504 31.99032 DYNA EXTERN> -179.16798 -1189.12560 0.00000 -145.65998 0.00000 DYNA PRESS> 0.00000 -483.51299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.68401 242.09122 -1244.77524 293.20300 DYNA PROP> 21.44505 -1001.31152 249.16533 1.37250 725.26948 DYNA INTERN> 87.66314 103.90982 0.00000 45.61504 31.99032 DYNA EXTERN> -179.16798 -1189.12560 0.00000 -145.65998 0.00000 DYNA PRESS> 0.00000 -483.51299 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 -1002.59561 245.10715 -1247.70276 296.85567 DYNA PROP> 21.50315 -1000.82942 252.19322 1.76619 345.91287 DYNA INTERN> 76.68727 103.34912 0.00000 41.90412 39.57798 DYNA EXTERN> -185.52826 -1174.00158 0.00000 -149.69141 0.00000 DYNA PRESS> 0.00000 -230.60858 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 -1003.23537 246.25611 -1249.49148 298.24720 DYNA PROP> 20.30700 -1000.75681 252.49819 2.47856 231.57651 DYNA INTERN> 71.53003 114.31702 0.00000 39.12240 36.08160 DYNA EXTERN> -180.87961 -1181.99832 0.00000 -147.66460 0.00000 DYNA PRESS> 0.00000 -154.38434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.23537 246.25611 -1249.49148 298.24720 DYNA PROP> 20.30700 -1003.01009 252.49819 0.22528 231.57651 DYNA INTERN> 71.53003 114.31702 0.00000 39.12240 36.08160 DYNA EXTERN> -180.87961 -1181.99832 0.00000 -147.66460 0.00000 DYNA PRESS> 0.00000 -154.38434 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 -1002.79422 232.20391 -1234.99813 281.22822 DYNA PROP> 21.88513 -1000.81730 239.33381 1.97692 250.65632 DYNA INTERN> 84.96468 100.65612 0.00000 32.27370 38.43423 DYNA EXTERN> -168.93680 -1170.76326 0.00000 -151.62680 0.00000 DYNA PRESS> 0.00000 -167.10422 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 -1003.42869 247.96729 -1251.39598 300.31965 DYNA PROP> 20.03763 -1000.85965 254.23515 2.56904 408.58797 DYNA INTERN> 76.04545 102.08588 0.00000 37.20977 31.91736 DYNA EXTERN> -172.87634 -1175.83373 0.00000 -149.94437 0.00000 DYNA PRESS> 0.00000 -272.39198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.42869 247.96729 -1251.39598 300.31965 DYNA PROP> 20.03763 -1002.25821 254.23515 1.17048 408.58797 DYNA INTERN> 76.04545 102.08588 0.00000 37.20977 31.91736 DYNA EXTERN> -172.87634 -1175.83373 0.00000 -149.94437 0.00000 DYNA PRESS> 0.00000 -272.39198 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 -1003.14829 248.18809 -1251.33638 300.58708 DYNA PROP> 20.96020 -1000.84741 254.89709 2.30088 326.34994 DYNA INTERN> 85.93864 100.34152 0.00000 33.42015 31.19893 DYNA EXTERN> -169.33449 -1183.80704 0.00000 -149.09409 0.00000 DYNA PRESS> 0.00000 -217.56663 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 -1002.69634 251.78402 -1254.48036 304.94220 DYNA PROP> 21.60052 -1000.96400 259.16880 1.73234 117.48961 DYNA INTERN> 87.42424 105.19733 0.00000 34.61402 31.28295 DYNA EXTERN> -169.82642 -1197.38015 0.00000 -145.79232 0.00000 DYNA PRESS> 0.00000 -78.32641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.03058 243.46575 -1246.49633 294.86773 AVER PROP> 20.74101 -1000.81616 250.11101 2.21442 257.04379 AVER INTERN> 77.56501 108.84701 0.00000 38.04179 36.28320 AVER EXTERN> -175.78951 -1181.69801 0.00000 -149.74584 0.00000 AVER PRESS> 0.00000 -171.36253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1866.00000 0.34904 8.56274 8.75982 10.37056 FLUC PROP> 0.63764 0.06559 8.38875 0.37658 234.76349 FLUC INTERN> 6.09732 6.46189 0.00000 4.24850 4.56750 FLUC EXTERN> 6.46049 7.32959 0.00000 3.16026 0.00000 FLUC PRESS> 0.00000 156.50899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.97252384E-05 -3.97252384E-05 E AT STEP 0 : -1000.7963 -1000.7963 CORR. COEFFICIENT : -0.17484595 -0.17484595 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.69634 251.78402 -1254.48036 304.94220 DYNA PROP> 21.60052 -1001.04256 259.16880 1.65377 117.48961 DYNA INTERN> 87.42424 105.19733 0.00000 34.61402 31.28295 DYNA EXTERN> -169.82642 -1197.38015 0.00000 -145.79232 0.00000 DYNA PRESS> 0.00000 -78.32641 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 -1002.98617 243.00801 -1245.99418 294.31335 DYNA PROP> 21.54629 -1000.87838 250.06537 2.10779 487.11197 DYNA INTERN> 79.41521 114.28581 0.00000 36.70544 38.63127 DYNA EXTERN> -179.03769 -1191.69083 0.00000 -144.30337 0.00000 DYNA PRESS> 0.00000 -324.74131 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 -1002.75336 228.60892 -1231.36228 276.87423 DYNA PROP> 21.71208 -1000.91804 235.99011 1.83532 305.45045 DYNA INTERN> 85.80838 119.69186 0.00000 35.18408 43.18340 DYNA EXTERN> -176.33413 -1194.33706 0.00000 -144.55881 0.00000 DYNA PRESS> 0.00000 -203.63363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.75336 228.60892 -1231.36228 276.87423 DYNA PROP> 21.71208 -1001.06920 235.99011 1.68416 305.45045 DYNA INTERN> 85.80838 119.69186 0.00000 35.18408 43.18340 DYNA EXTERN> -176.33413 -1194.33706 0.00000 -144.55881 0.00000 DYNA PRESS> 0.00000 -203.63363 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 -1003.13453 242.21543 -1245.34995 293.35343 DYNA PROP> 21.26786 -1000.87861 249.20729 2.25591 291.13103 DYNA INTERN> 75.75097 112.84080 0.00000 42.68119 36.71051 DYNA EXTERN> -179.65188 -1188.68856 0.00000 -144.99298 0.00000 DYNA PRESS> 0.00000 -194.08736 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 -1003.76108 254.42420 -1258.18528 308.13979 DYNA PROP> 20.25818 -1000.75481 260.63263 3.00627 353.45084 DYNA INTERN> 69.56899 94.80864 0.00000 44.96735 36.76300 DYNA EXTERN> -171.45112 -1185.31904 0.00000 -147.52310 0.00000 DYNA PRESS> 0.00000 -235.63389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.76108 254.42420 -1258.18528 308.13979 DYNA PROP> 20.25818 -1000.07149 260.63263 3.68959 353.45084 DYNA INTERN> 69.56899 94.80864 0.00000 44.96735 36.76300 DYNA EXTERN> -171.45112 -1185.31904 0.00000 -147.52310 0.00000 DYNA PRESS> 0.00000 -235.63389 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 -1002.98642 242.40804 -1245.39445 293.58670 DYNA PROP> 21.15554 -1000.89606 249.41895 2.09036 -68.12551 DYNA INTERN> 80.32366 101.83136 0.00000 45.85317 40.22905 DYNA EXTERN> -174.23982 -1190.43727 0.00000 -148.95461 0.00000 DYNA PRESS> 0.00000 45.41701 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 -1003.17769 243.38540 -1246.56309 294.77041 DYNA PROP> 20.79145 -1000.90343 250.10685 2.27425 -6.82269 DYNA INTERN> 79.85759 106.75411 0.00000 47.86541 37.34821 DYNA EXTERN> -184.67485 -1182.48636 0.00000 -151.22719 0.00000 DYNA PRESS> 0.00000 4.54846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.17769 243.38540 -1246.56309 294.77041 DYNA PROP> 20.79145 -1001.19178 250.10685 1.98591 -6.82269 DYNA INTERN> 79.85759 106.75411 0.00000 47.86541 37.34821 DYNA EXTERN> -184.67485 -1182.48636 0.00000 -151.22719 0.00000 DYNA PRESS> 0.00000 4.54846 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 -1003.56637 252.51506 -1256.08143 305.82757 DYNA PROP> 19.92428 -1000.80725 258.70762 2.75912 -301.36741 DYNA INTERN> 72.31933 106.46674 0.00000 46.14250 36.59429 DYNA EXTERN> -180.40082 -1187.95360 0.00000 -149.24987 0.00000 DYNA PRESS> 0.00000 200.91161 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 -1002.51894 236.19290 -1238.71184 286.05939 DYNA PROP> 21.57628 -1000.86021 243.21463 1.65873 191.94707 DYNA INTERN> 78.95532 100.70692 0.00000 45.12436 47.40542 DYNA EXTERN> -190.83969 -1169.62689 0.00000 -150.43728 0.00000 DYNA PRESS> 0.00000 -127.96471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.51894 236.19290 -1238.71184 286.05939 DYNA PROP> 21.57628 -998.03854 243.21463 4.48040 191.94707 DYNA INTERN> 78.95532 100.70692 0.00000 45.12436 47.40542 DYNA EXTERN> -190.83969 -1169.62689 0.00000 -150.43728 0.00000 DYNA PRESS> 0.00000 -127.96471 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 -1003.45106 244.86600 -1248.31706 296.56360 DYNA PROP> 20.37045 -1000.73644 251.08650 2.71462 437.78480 DYNA INTERN> 69.09499 114.47247 0.00000 50.11821 36.52641 DYNA EXTERN> -186.16824 -1182.12619 0.00000 -150.23472 0.00000 DYNA PRESS> 0.00000 -291.85653 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 -1002.66754 251.48764 -1254.15518 304.58324 DYNA PROP> 21.17136 -1000.61200 258.28538 2.05554 100.92836 DYNA INTERN> 69.54248 117.82184 0.00000 34.98361 42.18859 DYNA EXTERN> -171.49265 -1200.00462 0.00000 -147.19444 0.00000 DYNA PRESS> 0.00000 -67.28557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1003.09159 242.93329 -1246.02488 294.22285 AVER PROP> 21.06221 -1000.82852 249.72251 2.26307 251.58218 AVER INTERN> 78.48772 109.80357 0.00000 42.20409 37.09054 AVER EXTERN> -179.09652 -1186.81130 0.00000 -147.70299 0.00000 AVER PRESS> 0.00000 -167.72145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1868.00000 0.36177 8.39993 8.62879 10.17338 FLUC PROP> 0.64701 0.08192 8.21042 0.37904 237.69307 FLUC INTERN> 6.30962 7.72327 0.00000 5.01979 4.10526 FLUC EXTERN> 6.68943 6.52042 0.00000 2.38530 0.00000 FLUC PRESS> 0.00000 158.46205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58606906E-04 1.58606906E-04 E AT STEP 0 : -1000.9079 -1000.9079 CORR. COEFFICIENT : 0.55890932 0.55890932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66754 251.48764 -1254.15518 304.58324 DYNA PROP> 21.17136 -1001.76393 258.28538 0.90361 100.92836 DYNA INTERN> 69.54248 117.82184 0.00000 34.98361 42.18859 DYNA EXTERN> -171.49265 -1200.00462 0.00000 -147.19444 0.00000 DYNA PRESS> 0.00000 -67.28557 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 -1002.50102 245.58843 -1248.08945 297.43856 DYNA PROP> 21.08273 -1000.66421 252.39239 1.83681 469.92312 DYNA INTERN> 77.32025 110.49785 0.00000 34.50291 35.68500 DYNA EXTERN> -181.79147 -1172.52442 0.00000 -151.77958 0.00000 DYNA PRESS> 0.00000 -313.28208 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 -1002.85267 251.95830 -1254.81097 305.15327 DYNA PROP> 20.60044 -1000.61071 258.44959 2.24196 660.48932 DYNA INTERN> 77.85304 99.36110 0.00000 31.50086 37.61685 DYNA EXTERN> -166.85078 -1181.89899 0.00000 -152.39304 0.00000 DYNA PRESS> 0.00000 -440.32622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.85267 251.95830 -1254.81097 305.15327 DYNA PROP> 20.60044 -999.63739 258.44959 3.21529 660.48932 DYNA INTERN> 77.85304 99.36110 0.00000 31.50086 37.61685 DYNA EXTERN> -166.85078 -1181.89899 0.00000 -152.39304 0.00000 DYNA PRESS> 0.00000 -440.32622 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 -1002.68040 235.55707 -1238.23747 285.28931 DYNA PROP> 20.69639 -1000.68327 242.16483 1.99713 225.94674 DYNA INTERN> 85.48378 113.15630 0.00000 46.35771 27.47582 DYNA EXTERN> -182.05997 -1173.96407 0.00000 -154.68704 0.00000 DYNA PRESS> 0.00000 -150.63116 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 -1002.70655 235.89473 -1238.60128 285.69826 DYNA PROP> 20.80008 -1000.77857 242.41821 1.92798 304.81524 DYNA INTERN> 79.26287 110.75608 0.00000 43.61991 37.98689 DYNA EXTERN> -184.11796 -1171.59535 0.00000 -154.51372 0.00000 DYNA PRESS> 0.00000 -203.21016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.70655 235.89473 -1238.60128 285.69826 DYNA PROP> 20.80008 -999.95922 242.41821 2.74733 304.81524 DYNA INTERN> 79.26287 110.75608 0.00000 43.61991 37.98689 DYNA EXTERN> -184.11796 -1171.59535 0.00000 -154.51372 0.00000 DYNA PRESS> 0.00000 -203.21016 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 -1003.09690 238.92388 -1242.02078 289.36695 DYNA PROP> 20.28784 -1000.79643 245.09063 2.30047 67.46705 DYNA INTERN> 73.91189 113.76798 0.00000 46.26550 37.21894 DYNA EXTERN> -170.65645 -1189.93996 0.00000 -152.58868 0.00000 DYNA PRESS> 0.00000 -44.97803 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 -1002.68790 238.43734 -1241.12525 288.77769 DYNA PROP> 21.22155 -1000.86662 245.21893 1.82128 672.70237 DYNA INTERN> 93.56188 108.13290 0.00000 34.88524 31.48893 DYNA EXTERN> -178.02333 -1176.85228 0.00000 -154.31860 0.00000 DYNA PRESS> 0.00000 -448.46824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.68790 238.43734 -1241.12525 288.77769 DYNA PROP> 21.22155 -999.39579 245.21893 3.29211 672.70237 DYNA INTERN> 93.56188 108.13290 0.00000 34.88524 31.48893 DYNA EXTERN> -178.02333 -1176.85228 0.00000 -154.31860 0.00000 DYNA PRESS> 0.00000 -448.46824 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 -1002.38355 236.09051 -1238.47406 285.93538 DYNA PROP> 21.21079 -1000.71577 242.95403 1.66777 453.37638 DYNA INTERN> 86.35298 110.19642 0.00000 44.20289 39.14896 DYNA EXTERN> -184.25594 -1183.15719 0.00000 -150.96218 0.00000 DYNA PRESS> 0.00000 -302.25092 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 -1003.35363 267.55805 -1270.91168 324.04653 DYNA PROP> 19.28920 -1000.54698 273.25689 2.80665 -128.43671 DYNA INTERN> 70.09381 91.53290 0.00000 36.26972 44.38328 DYNA EXTERN> -171.49201 -1195.63300 0.00000 -146.06638 0.00000 DYNA PRESS> 0.00000 85.62447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.35363 267.55805 -1270.91168 324.04653 DYNA PROP> 19.28920 -999.85040 273.25689 3.50324 -128.43671 DYNA INTERN> 70.09381 91.53290 0.00000 36.26972 44.38328 DYNA EXTERN> -171.49201 -1195.63300 0.00000 -146.06638 0.00000 DYNA PRESS> 0.00000 85.62447 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 -1002.72340 239.36957 -1242.09297 289.90674 DYNA PROP> 20.10061 -1000.64443 245.77180 2.07897 466.48726 DYNA INTERN> 79.05736 105.77994 0.00000 40.88754 32.87740 DYNA EXTERN> -168.96445 -1181.89107 0.00000 -149.83969 0.00000 DYNA PRESS> 0.00000 -310.99151 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 -1002.45988 231.08312 -1233.54300 279.87079 DYNA PROP> 20.79563 -1000.63042 237.54426 1.82947 -232.15141 DYNA INTERN> 70.52154 122.04347 0.00000 45.25737 31.75249 DYNA EXTERN> -168.12133 -1187.45517 0.00000 -147.54137 0.00000 DYNA PRESS> 0.00000 154.76761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.83252 243.68468 -1246.51720 295.13288 AVER PROP> 20.49257 -1000.69294 250.10026 2.13957 237.16778 AVER INTERN> 75.66852 109.52090 0.00000 41.35691 36.43389 AVER EXTERN> -176.36019 -1181.48009 0.00000 -151.65714 0.00000 AVER PRESS> 0.00000 -158.11185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1870.00000 0.33983 8.66842 8.85545 10.49855 FLUC PROP> 0.61969 0.08447 8.48513 0.36143 230.01036 FLUC INTERN> 6.07870 7.09225 0.00000 5.34958 4.19328 FLUC EXTERN> 6.85606 7.93231 0.00000 2.71766 0.00000 FLUC PRESS> 0.00000 153.34024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.26355209E-05 -3.26355209E-05 E AT STEP 0 : -1000.6766 -1000.6766 CORR. COEFFICIENT : -0.11152925 -0.11152925 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.45988 231.08312 -1233.54300 279.87079 DYNA PROP> 20.79563 -998.65245 237.54426 3.80743 -232.15141 DYNA INTERN> 70.52154 122.04347 0.00000 45.25737 31.75249 DYNA EXTERN> -168.12133 -1187.45517 0.00000 -147.54137 0.00000 DYNA PRESS> 0.00000 154.76761 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 -1002.77534 252.24031 -1255.01565 305.49482 DYNA PROP> 20.12651 -1000.65468 258.47543 2.12066 181.43618 DYNA INTERN> 79.54464 95.96439 0.00000 45.13247 40.57577 DYNA EXTERN> -187.17521 -1177.05840 0.00000 -151.99932 0.00000 DYNA PRESS> 0.00000 -120.95745 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 -1002.70234 230.47060 -1233.17294 279.12896 DYNA PROP> 20.37888 -1000.79745 236.99020 1.90490 276.41625 DYNA INTERN> 78.47173 122.25897 0.00000 39.98461 41.87140 DYNA EXTERN> -184.17336 -1180.71432 0.00000 -150.87196 0.00000 DYNA PRESS> 0.00000 -184.27750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.70234 230.47060 -1233.17294 279.12896 DYNA PROP> 20.37888 -1000.93165 236.99020 1.77069 276.41625 DYNA INTERN> 78.47173 122.25897 0.00000 39.98461 41.87140 DYNA EXTERN> -184.17336 -1180.71432 0.00000 -150.87196 0.00000 DYNA PRESS> 0.00000 -184.27750 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 -1003.06479 245.17909 -1248.24388 296.94279 DYNA PROP> 19.78510 -1000.66377 251.18118 2.40102 76.31429 DYNA INTERN> 69.77421 112.73597 0.00000 45.41091 38.02721 DYNA EXTERN> -183.58816 -1177.85058 0.00000 -152.75344 0.00000 DYNA PRESS> 0.00000 -50.87619 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 -1002.69505 232.61786 -1235.31291 281.72956 DYNA PROP> 20.06497 -1000.53861 238.90460 2.15644 101.65330 DYNA INTERN> 78.30042 115.74938 0.00000 45.60598 40.19253 DYNA EXTERN> -181.67676 -1183.35600 0.00000 -150.12847 0.00000 DYNA PRESS> 0.00000 -67.76887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935400 1870.80000 -1002.69505 232.61786 -1235.31291 281.72956 DYNA PROP> 20.06497 -1000.28377 238.90460 2.41128 101.65330 DYNA INTERN> 78.30042 115.74938 0.00000 45.60598 40.19253 DYNA EXTERN> -181.67676 -1183.35600 0.00000 -150.12847 0.00000 DYNA PRESS> 0.00000 -67.76887 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 -1003.20333 244.60786 -1247.81119 296.25096 DYNA PROP> 19.67056 -1000.55980 250.70249 2.64353 600.07661 DYNA INTERN> 75.07980 123.50877 0.00000 35.98353 44.08382 DYNA EXTERN> -194.77187 -1180.41177 0.00000 -151.28348 0.00000 DYNA PRESS> 0.00000 -400.05108 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 -1002.53329 254.02211 -1256.55540 307.65281 DYNA PROP> 20.98801 -1000.66398 260.72752 1.86930 541.74448 DYNA INTERN> 84.46291 107.36899 0.00000 36.10332 37.09382 DYNA EXTERN> -189.84266 -1179.93473 0.00000 -151.80705 0.00000 DYNA PRESS> 0.00000 -361.16299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.53329 254.02211 -1256.55540 307.65281 DYNA PROP> 20.98801 -1000.33200 260.72752 2.20128 541.74448 DYNA INTERN> 84.46291 107.36899 0.00000 36.10332 37.09382 DYNA EXTERN> -189.84266 -1179.93473 0.00000 -151.80705 0.00000 DYNA PRESS> 0.00000 -361.16299 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 -1002.60248 233.94253 -1236.54501 283.33390 DYNA PROP> 21.01818 -1000.62217 240.49388 1.98031 161.58904 DYNA INTERN> 87.28664 105.87499 0.00000 42.04101 40.39695 DYNA EXTERN> -181.15619 -1180.30193 0.00000 -150.68646 0.00000 DYNA PRESS> 0.00000 -107.72603 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 -1002.36692 240.87665 -1243.24357 291.73200 DYNA PROP> 20.36262 -1000.64979 247.54962 1.71713 363.59443 DYNA INTERN> 73.29586 113.86272 0.00000 43.68175 37.95088 DYNA EXTERN> -188.89335 -1168.02841 0.00000 -155.11301 0.00000 DYNA PRESS> 0.00000 -242.39629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36692 240.87665 -1243.24357 291.73200 DYNA PROP> 20.36262 -1001.32297 247.54962 1.04395 363.59443 DYNA INTERN> 73.29586 113.86272 0.00000 43.68175 37.95088 DYNA EXTERN> -188.89335 -1168.02841 0.00000 -155.11301 0.00000 DYNA PRESS> 0.00000 -242.39629 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 -1002.87522 251.29602 -1254.17124 304.35117 DYNA PROP> 20.15738 -1000.64519 257.46420 2.23003 115.27642 DYNA INTERN> 72.80488 114.58664 0.00000 43.27384 34.53410 DYNA EXTERN> -194.84780 -1170.96508 0.00000 -153.55782 0.00000 DYNA PRESS> 0.00000 -76.85094 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 -1003.10065 244.49275 -1247.59340 296.11155 DYNA PROP> 20.04820 -1000.76464 250.65406 2.33601 -1.71484 DYNA INTERN> 74.03079 118.90810 0.00000 38.61997 42.17706 DYNA EXTERN> -182.05055 -1188.36786 0.00000 -150.91091 0.00000 DYNA PRESS> 0.00000 1.14323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.76611 243.83433 -1246.60044 295.31412 AVER PROP> 20.27145 -1000.65293 250.17645 2.11317 257.82180 AVER INTERN> 75.30514 111.54233 0.00000 41.97798 37.16931 AVER EXTERN> -183.11058 -1177.67878 0.00000 -151.80584 0.00000 AVER PRESS> 0.00000 -171.88120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1872.00000 0.33044 9.26820 9.45593 11.22496 FLUC PROP> 0.61393 0.06893 9.09969 0.35559 247.47645 FLUC INTERN> 6.08962 8.13519 0.00000 4.11870 4.48679 FLUC EXTERN> 7.22494 7.09968 0.00000 1.55896 0.00000 FLUC PRESS> 0.00000 164.98430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.20224866E-06 8.20224866E-06 E AT STEP 0 : -1000.6570 -1000.6570 CORR. COEFFICIENT : 3.43500067E-02 3.43500067E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.10065 244.49275 -1247.59340 296.11155 DYNA PROP> 20.04820 -1002.92930 250.65406 0.17135 -1.71484 DYNA INTERN> 74.03079 118.90810 0.00000 38.61997 42.17706 DYNA EXTERN> -182.05055 -1188.36786 0.00000 -150.91091 0.00000 DYNA PRESS> 0.00000 1.14323 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 -1003.29358 254.92522 -1258.21879 308.74658 DYNA PROP> 19.98629 -1000.66159 261.00585 2.63198 598.98330 DYNA INTERN> 78.46271 98.92344 0.00000 41.93863 37.49882 DYNA EXTERN> -174.47383 -1191.35397 0.00000 -149.21460 0.00000 DYNA PRESS> 0.00000 -399.32220 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 -1003.24670 257.11304 -1260.35974 311.39631 DYNA PROP> 20.13139 -1000.71383 263.32582 2.53287 302.21528 DYNA INTERN> 72.39143 110.13945 0.00000 33.56737 35.98637 DYNA EXTERN> -182.73439 -1179.78247 0.00000 -149.92751 0.00000 DYNA PRESS> 0.00000 -201.47685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.24670 257.11304 -1260.35974 311.39631 DYNA PROP> 20.13139 -1000.38081 263.32582 2.86589 302.21528 DYNA INTERN> 72.39143 110.13945 0.00000 33.56737 35.98637 DYNA EXTERN> -182.73439 -1179.78247 0.00000 -149.92751 0.00000 DYNA PRESS> 0.00000 -201.47685 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 -1002.49950 242.58185 -1245.08135 293.79720 DYNA PROP> 21.35715 -1000.75003 249.51002 1.74947 -41.79687 DYNA INTERN> 77.87212 110.92586 0.00000 41.25732 29.02955 DYNA EXTERN> -168.22387 -1185.63416 0.00000 -150.30816 0.00000 DYNA PRESS> 0.00000 27.86458 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 -1002.96654 242.08511 -1245.05166 293.19560 DYNA PROP> 20.55053 -1000.67956 248.57943 2.28698 464.19386 DYNA INTERN> 76.47188 119.51973 0.00000 43.29150 28.66862 DYNA EXTERN> -180.52994 -1183.12060 0.00000 -149.35284 0.00000 DYNA PRESS> 0.00000 -309.46257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.96654 242.08511 -1245.05166 293.19560 DYNA PROP> 20.55053 -999.93469 248.57943 3.03185 464.19386 DYNA INTERN> 76.47188 119.51973 0.00000 43.29150 28.66862 DYNA EXTERN> -180.52994 -1183.12060 0.00000 -149.35284 0.00000 DYNA PRESS> 0.00000 -309.46257 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 -1003.12232 236.79282 -1239.91514 286.78597 DYNA PROP> 20.25577 -1000.68775 243.00840 2.43457 475.80622 DYNA INTERN> 77.12534 110.13143 0.00000 51.21739 31.20532 DYNA EXTERN> -185.85421 -1174.61071 0.00000 -149.12969 0.00000 DYNA PRESS> 0.00000 -317.20414 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 -1002.63948 230.37555 -1233.01503 279.01384 DYNA PROP> 20.50548 -1000.64159 236.77669 1.99789 -67.69075 DYNA INTERN> 86.38944 99.39214 0.00000 50.66786 34.27476 DYNA EXTERN> -178.84295 -1177.63417 0.00000 -147.26211 0.00000 DYNA PRESS> 0.00000 45.12717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.63948 230.37555 -1233.01503 279.01384 DYNA PROP> 20.50548 -1000.94243 236.77669 1.69705 -67.69075 DYNA INTERN> 86.38944 99.39214 0.00000 50.66786 34.27476 DYNA EXTERN> -178.84295 -1177.63417 0.00000 -147.26211 0.00000 DYNA PRESS> 0.00000 45.12717 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 -1002.91908 240.10997 -1243.02905 290.80346 DYNA PROP> 20.01317 -1000.64515 246.20110 2.27393 -90.90597 DYNA INTERN> 67.11129 106.76604 0.00000 46.68595 43.16409 DYNA EXTERN> -177.49517 -1182.27300 0.00000 -146.98826 0.00000 DYNA PRESS> 0.00000 60.60398 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 -1002.51591 237.07766 -1239.59357 287.13094 DYNA PROP> 20.27724 -1000.54039 243.40057 1.97552 230.17452 DYNA INTERN> 68.51910 114.49191 0.00000 41.63426 33.65390 DYNA EXTERN> -171.42044 -1185.33157 0.00000 -141.14073 0.00000 DYNA PRESS> 0.00000 -153.44968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.51591 237.07766 -1239.59357 287.13094 DYNA PROP> 20.27724 -1001.85479 243.40057 0.66112 230.17452 DYNA INTERN> 68.51910 114.49191 0.00000 41.63426 33.65390 DYNA EXTERN> -171.42044 -1185.33157 0.00000 -141.14073 0.00000 DYNA PRESS> 0.00000 -153.44968 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 -1002.98572 240.88738 -1243.87310 291.74499 DYNA PROP> 19.68860 -1000.61386 246.95970 2.37185 176.22472 DYNA INTERN> 70.81024 107.95802 0.00000 43.71481 43.66686 DYNA EXTERN> -181.19025 -1184.64447 0.00000 -144.18829 0.00000 DYNA PRESS> 0.00000 -117.48315 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 -1002.71781 233.16354 -1235.88135 282.39045 DYNA PROP> 20.71157 -1000.69051 239.84385 2.02730 570.48027 DYNA INTERN> 73.17570 108.39963 0.00000 47.27808 41.54278 DYNA EXTERN> -174.32866 -1183.75443 0.00000 -148.19444 0.00000 DYNA PRESS> 0.00000 -380.32018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.81300 242.86895 -1245.68195 294.14492 AVER PROP> 20.40292 -1000.67061 249.29414 2.14239 262.45614 AVER INTERN> 76.10515 109.46099 0.00000 43.67983 37.02254 AVER EXTERN> -181.43129 -1182.57967 0.00000 -147.93949 0.00000 AVER PRESS> 0.00000 -174.97076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1874.00000 0.32947 8.05634 8.25907 9.75724 FLUC PROP> 0.59496 0.06969 7.90244 0.34608 248.42523 FLUC INTERN> 5.69369 7.26735 0.00000 4.29443 4.33433 FLUC EXTERN> 6.28775 5.60445 0.00000 2.86837 0.00000 FLUC PRESS> 0.00000 165.61682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52788694E-04 1.52788694E-04 E AT STEP 0 : -1000.7471 -1000.7471 CORR. COEFFICIENT : 0.63291724 0.63291724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.71781 233.16354 -1235.88135 282.39045 DYNA PROP> 20.71157 -999.49221 239.84385 3.22560 570.48027 DYNA INTERN> 73.17570 108.39963 0.00000 47.27808 41.54278 DYNA EXTERN> -174.32866 -1183.75443 0.00000 -148.19444 0.00000 DYNA PRESS> 0.00000 -380.32018 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 -1003.16045 249.13149 -1252.29194 301.72965 DYNA PROP> 19.84618 -1000.61950 255.30351 2.54095 790.27279 DYNA INTERN> 78.00339 105.76052 0.00000 41.61229 44.93331 DYNA EXTERN> -187.36233 -1188.90014 0.00000 -146.33899 0.00000 DYNA PRESS> 0.00000 -526.84852 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 -1003.03236 251.87849 -1254.91085 305.05661 DYNA PROP> 20.14757 -1000.68367 258.44435 2.34870 2.87708 DYNA INTERN> 66.72522 119.06055 0.00000 44.60354 35.75470 DYNA EXTERN> -188.55029 -1182.31905 0.00000 -150.18552 0.00000 DYNA PRESS> 0.00000 -1.91805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937200 1874.40000 -1003.03236 251.87849 -1254.91085 305.05661 DYNA PROP> 20.14757 -1000.16512 258.44435 2.86725 2.87708 DYNA INTERN> 66.72522 119.06055 0.00000 44.60354 35.75470 DYNA EXTERN> -188.55029 -1182.31905 0.00000 -150.18552 0.00000 DYNA PRESS> 0.00000 -1.91805 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 -1002.66078 240.73649 -1243.39728 291.56225 DYNA PROP> 21.00428 -1000.54702 247.64118 2.11376 -106.38075 DYNA INTERN> 76.59432 114.42224 0.00000 37.37325 39.49103 DYNA EXTERN> -181.34323 -1184.03893 0.00000 -145.89596 0.00000 DYNA PRESS> 0.00000 70.92050 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 -1002.64218 252.59503 -1255.23721 305.92444 DYNA PROP> 21.10146 -1000.57484 259.48006 2.06734 99.50252 DYNA INTERN> 81.22972 104.29393 0.00000 36.66065 35.73444 DYNA EXTERN> -177.73687 -1192.74532 0.00000 -142.67375 0.00000 DYNA PRESS> 0.00000 -66.33501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.64218 252.59503 -1255.23721 305.92444 DYNA PROP> 21.10146 -998.34884 259.48006 4.29334 99.50252 DYNA INTERN> 81.22972 104.29393 0.00000 36.66065 35.73444 DYNA EXTERN> -177.73687 -1192.74532 0.00000 -142.67375 0.00000 DYNA PRESS> 0.00000 -66.33501 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 -1002.61924 240.84487 -1243.46411 291.69351 DYNA PROP> 20.76455 -1000.51481 247.58246 2.10443 432.31185 DYNA INTERN> 75.63316 112.75094 0.00000 41.58769 39.49375 DYNA EXTERN> -193.09753 -1174.22798 0.00000 -145.60415 0.00000 DYNA PRESS> 0.00000 -288.20790 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 -1002.90787 237.83456 -1240.74243 288.04764 DYNA PROP> 20.21301 -1000.54879 244.39005 2.35908 398.81018 DYNA INTERN> 77.28831 108.13926 0.00000 50.91448 35.51366 DYNA EXTERN> -200.29489 -1165.95090 0.00000 -146.35235 0.00000 DYNA PRESS> 0.00000 -265.87345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.90787 237.83456 -1240.74243 288.04764 DYNA PROP> 20.21301 -1002.63765 244.39005 0.27022 398.81018 DYNA INTERN> 77.28831 108.13926 0.00000 50.91448 35.51366 DYNA EXTERN> -200.29489 -1165.95090 0.00000 -146.35235 0.00000 DYNA PRESS> 0.00000 -265.87345 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 -1002.96583 255.61827 -1258.58410 309.58596 DYNA PROP> 21.13015 -1000.52991 262.30752 2.43592 55.08139 DYNA INTERN> 78.20797 97.14990 0.00000 41.26465 41.24304 DYNA EXTERN> -171.16092 -1199.68071 0.00000 -145.60803 0.00000 DYNA PRESS> 0.00000 -36.72093 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 -1002.89100 251.22181 -1254.11281 304.26129 DYNA PROP> 20.78104 -1000.52666 257.88476 2.36434 346.66647 DYNA INTERN> 74.69520 101.60993 0.00000 43.10430 34.55855 DYNA EXTERN> -179.99402 -1175.74637 0.00000 -152.34041 0.00000 DYNA PRESS> 0.00000 -231.11098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.89100 251.22181 -1254.11281 304.26129 DYNA PROP> 20.78104 -999.51489 257.88476 3.37610 346.66647 DYNA INTERN> 74.69520 101.60993 0.00000 43.10430 34.55855 DYNA EXTERN> -179.99402 -1175.74637 0.00000 -152.34041 0.00000 DYNA PRESS> 0.00000 -231.11098 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 -1003.46621 252.76017 -1256.22638 306.12444 DYNA PROP> 19.73265 -1000.48921 258.73578 2.97701 65.12715 DYNA INTERN> 73.55441 106.91149 0.00000 37.96892 31.83054 DYNA EXTERN> -168.06444 -1187.41829 0.00000 -151.00901 0.00000 DYNA PRESS> 0.00000 -43.41810 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 -1002.87371 240.49012 -1243.36383 291.26386 DYNA PROP> 20.26207 -1000.44076 246.83848 2.43295 -99.35220 DYNA INTERN> 69.42883 117.87173 0.00000 38.03627 38.43611 DYNA EXTERN> -182.46469 -1172.95833 0.00000 -151.71376 0.00000 DYNA PRESS> 0.00000 66.23480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.79045 244.56754 -1247.35798 296.20213 AVER PROP> 20.73673 -1000.56272 251.25097 2.22773 240.56740 AVER INTERN> 77.13143 109.44650 0.00000 41.49667 38.53721 AVER EXTERN> -183.07637 -1183.44746 0.00000 -147.44596 0.00000 AVER PRESS> 0.00000 -160.37827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1876.00000 0.33184 8.22993 8.43877 9.96749 FLUC PROP> 0.57573 0.07345 8.04632 0.35665 288.50858 FLUC INTERN> 5.67887 6.65883 0.00000 4.00992 4.09001 FLUC EXTERN> 7.65008 7.51872 0.00000 2.87425 0.00000 FLUC PRESS> 0.00000 192.33905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61162305E-04 1.61162305E-04 E AT STEP 0 : -1000.6434 -1000.6434 CORR. COEFFICIENT : 0.63337635 0.63337635 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.87371 240.49012 -1243.36383 291.26386 DYNA PROP> 20.26207 -1000.49823 246.83848 2.37548 -99.35220 DYNA INTERN> 69.42883 117.87173 0.00000 38.03627 38.43611 DYNA EXTERN> -182.46469 -1172.95833 0.00000 -151.71376 0.00000 DYNA PRESS> 0.00000 66.23480 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 -1002.97558 256.99161 -1259.96719 311.24925 DYNA PROP> 19.96462 -1000.54914 263.26050 2.42644 92.66856 DYNA INTERN> 74.74383 99.05085 0.00000 42.69943 31.01195 DYNA EXTERN> -187.78479 -1167.24660 0.00000 -152.44187 0.00000 DYNA PRESS> 0.00000 -61.77904 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 -1003.26052 250.05675 -1253.31727 302.85025 DYNA PROP> 19.12566 -1000.50655 256.14904 2.75397 73.61768 DYNA INTERN> 60.58386 111.51040 0.00000 40.76980 35.66561 DYNA EXTERN> -179.61456 -1171.93985 0.00000 -150.29253 0.00000 DYNA PRESS> 0.00000 -49.07845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.26052 250.05675 -1253.31727 302.85025 DYNA PROP> 19.12566 -996.95035 256.14904 6.31017 73.61768 DYNA INTERN> 60.58386 111.51040 0.00000 40.76980 35.66561 DYNA EXTERN> -179.61456 -1171.93985 0.00000 -150.29253 0.00000 DYNA PRESS> 0.00000 -49.07845 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 -1002.19044 243.29193 -1245.48237 294.65721 DYNA PROP> 21.37651 -1000.65801 250.30660 1.53243 -11.24921 DYNA INTERN> 77.45172 112.73958 0.00000 38.74906 39.98368 DYNA EXTERN> -182.13630 -1185.30757 0.00000 -146.96255 0.00000 DYNA PRESS> 0.00000 7.49947 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 -1003.08033 241.63676 -1244.71709 292.65258 DYNA PROP> 19.44053 -1000.59604 247.80436 2.48429 -51.85177 DYNA INTERN> 67.05745 115.66216 0.00000 42.29579 33.01818 DYNA EXTERN> -166.51056 -1186.97120 0.00000 -149.26891 0.00000 DYNA PRESS> 0.00000 34.56785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938400 1876.80000 -1003.08033 241.63676 -1244.71709 292.65258 DYNA PROP> 19.44053 -999.97666 247.80436 3.10367 -51.85177 DYNA INTERN> 67.05745 115.66216 0.00000 42.29579 33.01818 DYNA EXTERN> -166.51056 -1186.97120 0.00000 -149.26891 0.00000 DYNA PRESS> 0.00000 34.56785 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 -1002.23754 225.89303 -1228.13058 273.58495 DYNA PROP> 21.03477 -1000.70419 232.89348 1.53335 -356.91544 DYNA INTERN> 80.96206 110.82893 0.00000 46.25781 35.74676 DYNA EXTERN> -169.10633 -1185.39556 0.00000 -147.42425 0.00000 DYNA PRESS> 0.00000 237.94363 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 -1002.30525 230.90523 -1233.21048 279.65535 DYNA PROP> 21.26632 -1000.75650 237.96947 1.54875 434.31358 DYNA INTERN> 86.78951 98.46001 0.00000 55.41098 32.47188 DYNA EXTERN> -182.67117 -1172.07582 0.00000 -151.59587 0.00000 DYNA PRESS> 0.00000 -289.54239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.30525 230.90523 -1233.21048 279.65535 DYNA PROP> 21.26632 -1001.60821 237.96947 0.69704 434.31358 DYNA INTERN> 86.78951 98.46001 0.00000 55.41098 32.47188 DYNA EXTERN> -182.67117 -1172.07582 0.00000 -151.59587 0.00000 DYNA PRESS> 0.00000 -289.54239 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 -1003.16340 243.48175 -1246.64515 294.88710 DYNA PROP> 20.05452 -1000.74987 249.76287 2.41353 158.23238 DYNA INTERN> 71.92787 106.04042 0.00000 47.90816 32.30938 DYNA EXTERN> -179.02293 -1173.03545 0.00000 -152.77261 0.00000 DYNA PRESS> 0.00000 -105.48825 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 -1002.83175 245.24036 -1248.07211 297.01700 DYNA PROP> 20.56764 -1000.81326 251.97883 2.01850 235.35015 DYNA INTERN> 77.19145 108.27337 0.00000 42.19534 36.14455 DYNA EXTERN> -175.45714 -1184.06915 0.00000 -152.35053 0.00000 DYNA PRESS> 0.00000 -156.90010 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> 938800 1877.60000 -1002.83175 245.24036 -1248.07211 297.01700 DYNA PROP> 20.56764 -1003.02710 251.97883 -0.19534 235.35015 DYNA INTERN> 77.19145 108.27337 0.00000 42.19534 36.14455 DYNA EXTERN> -175.45714 -1184.06915 0.00000 -152.35053 0.00000 DYNA PRESS> 0.00000 -156.90010 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 -1002.85830 244.92918 -1247.78747 296.64011 DYNA PROP> 20.59736 -1000.62708 251.66879 2.23121 409.32566 DYNA INTERN> 79.34908 106.34879 0.00000 47.72265 38.72362 DYNA EXTERN> -185.61029 -1181.39293 0.00000 -152.92839 0.00000 DYNA PRESS> 0.00000 -272.88377 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 -1002.47320 241.16335 -1243.63655 292.07923 DYNA PROP> 21.22808 -1000.59390 248.14037 1.87930 356.12543 DYNA INTERN> 88.61011 107.51963 0.00000 41.54486 36.03884 DYNA EXTERN> -185.60120 -1177.19396 0.00000 -154.55483 0.00000 DYNA PRESS> 0.00000 -237.41695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.83781 243.11790 -1245.95571 294.44643 AVER PROP> 20.39599 -1000.65158 249.67650 2.18623 252.46072 AVER INTERN> 75.21887 110.28206 0.00000 43.47329 36.07752 AVER EXTERN> -178.65779 -1181.13997 0.00000 -151.20970 0.00000 AVER PRESS> 0.00000 -168.30715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1878.00000 0.37337 9.34700 9.55339 11.32039 FLUC PROP> 0.63306 0.07561 9.14120 0.40055 273.78778 FLUC INTERN> 6.06195 6.89447 0.00000 4.99095 4.44529 FLUC EXTERN> 7.24134 7.03495 0.00000 1.84961 0.00000 FLUC PRESS> 0.00000 182.52519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05443946E-04 -1.05443946E-04 E AT STEP 0 : -1000.5988 -1000.5988 CORR. COEFFICIENT : -0.40258137 -0.40258137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.47320 241.16335 -1243.63655 292.07923 DYNA PROP> 21.22808 -998.76497 248.14037 3.70822 356.12543 DYNA INTERN> 88.61011 107.51963 0.00000 41.54486 36.03884 DYNA EXTERN> -185.60120 -1177.19396 0.00000 -154.55483 0.00000 DYNA PRESS> 0.00000 -237.41695 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 -1002.89482 247.35110 -1250.24591 299.57337 DYNA PROP> 20.41400 -1000.45878 253.92486 2.43604 605.96958 DYNA INTERN> 76.91691 116.42145 0.00000 44.02979 36.00622 DYNA EXTERN> -179.89744 -1189.10669 0.00000 -154.61616 0.00000 DYNA PRESS> 0.00000 -403.97972 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 -1002.84306 248.72126 -1251.56432 301.23281 DYNA PROP> 20.96813 -1000.51371 255.34779 2.32935 96.95558 DYNA INTERN> 79.89327 100.65162 0.00000 41.33663 38.29105 DYNA EXTERN> -180.79618 -1176.82857 0.00000 -154.11214 0.00000 DYNA PRESS> 0.00000 -64.63705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.84306 248.72126 -1251.56432 301.23281 DYNA PROP> 20.96813 -1000.30465 255.34779 2.53841 96.95558 DYNA INTERN> 79.89327 100.65162 0.00000 41.33663 38.29105 DYNA EXTERN> -180.79618 -1176.82857 0.00000 -154.11214 0.00000 DYNA PRESS> 0.00000 -64.63705 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 -1002.73441 254.56754 -1257.30196 308.31339 DYNA PROP> 20.39696 -1000.49075 261.39212 2.24366 301.89733 DYNA INTERN> 82.89597 103.54833 0.00000 44.67970 32.72335 DYNA EXTERN> -183.56568 -1186.66601 0.00000 -150.91762 0.00000 DYNA PRESS> 0.00000 -201.26489 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 -1002.02886 224.34516 -1226.37402 271.71028 DYNA PROP> 21.51304 -1000.49994 231.80542 1.52891 279.77204 DYNA INTERN> 76.32765 124.48113 0.00000 37.90851 35.88685 DYNA EXTERN> -183.32716 -1168.79193 0.00000 -148.85907 0.00000 DYNA PRESS> 0.00000 -186.51470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.02886 224.34516 -1226.37402 271.71028 DYNA PROP> 21.51304 -998.68595 231.80542 3.34290 279.77204 DYNA INTERN> 76.32765 124.48113 0.00000 37.90851 35.88685 DYNA EXTERN> -183.32716 -1168.79193 0.00000 -148.85907 0.00000 DYNA PRESS> 0.00000 -186.51470 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 -1002.46340 232.38496 -1234.84836 281.44749 DYNA PROP> 20.85797 -1000.59356 239.75406 1.86984 517.49994 DYNA INTERN> 73.03541 129.36139 0.00000 43.90265 32.01440 DYNA EXTERN> -186.61012 -1173.08969 0.00000 -153.46240 0.00000 DYNA PRESS> 0.00000 -344.99996 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 -1003.21621 239.07786 -1242.29407 289.55343 DYNA PROP> 20.62038 -1000.62046 245.75891 2.59575 237.86087 DYNA INTERN> 74.53896 112.44901 0.00000 49.14793 32.64530 DYNA EXTERN> -186.71747 -1169.15476 0.00000 -155.20304 0.00000 DYNA PRESS> 0.00000 -158.57391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03697 OLD TEMPERATURE - 289.5534 NEW TEMPERATURE - 311.3614 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.0211370 VELOCITY : -2.58903064E-15 -1.13658382E-13 -3.65176832E-03 ANGULAR MOMENTUM : -495.57274 -642.71165 1.78974801E-09 KINETIC ENERGY : 2.34514253E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.47964 255.81443 -1242.29407 309.82353 DYNA PROP> 20.62038 -984.25189 262.50114 2.22775 240.12638 DYNA INTERN> 74.53896 112.44901 0.00000 49.14793 32.64530 DYNA EXTERN> -186.71747 -1169.15476 0.00000 -155.20304 0.00000 DYNA PRESS> 0.00000 -160.08426 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 -986.41559 248.63364 -1235.04923 301.12668 DYNA PROP> 20.08664 -983.45332 255.09961 2.96227 -7.99038 DYNA INTERN> 72.52063 107.64556 0.00000 50.81572 44.16998 DYNA EXTERN> -181.66213 -1178.66073 0.00000 -149.87825 0.00000 DYNA PRESS> 0.00000 5.32692 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 -986.33604 255.60461 -1241.94064 309.56941 DYNA PROP> 20.38506 -983.49862 262.21865 2.83742 -80.27781 DYNA INTERN> 68.07949 111.16368 0.00000 54.64751 31.15282 DYNA EXTERN> -175.96692 -1179.57630 0.00000 -151.44092 0.00000 DYNA PRESS> 0.00000 53.51854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.33604 255.60461 -1241.94064 309.56941 DYNA PROP> 20.38506 -987.31026 262.21865 -0.97423 -80.27781 DYNA INTERN> 68.07949 111.16368 0.00000 54.64751 31.15282 DYNA EXTERN> -175.96692 -1179.57630 0.00000 -151.44092 0.00000 DYNA PRESS> 0.00000 53.51854 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 -985.78185 250.41940 -1236.20125 303.28947 DYNA PROP> 20.96020 -983.41925 257.31666 2.36260 36.34051 DYNA INTERN> 77.32900 117.86790 0.00000 45.54354 34.81942 DYNA EXTERN> -196.34876 -1166.53201 0.00000 -148.88034 0.00000 DYNA PRESS> 0.00000 -24.22701 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 -986.26781 253.22974 -1239.49755 306.69315 DYNA PROP> 20.49807 -983.38883 259.69370 2.87898 247.32184 DYNA INTERN> 81.40657 114.23887 0.00000 48.23730 31.81108 DYNA EXTERN> -186.89147 -1182.29066 0.00000 -146.00925 0.00000 DYNA PRESS> 0.00000 -164.88123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.00957 244.69140 -1240.70097 296.35214 AVER PROP> 21.01275 -993.71704 251.56974 2.29253 251.42318 AVER INTERN> 78.10838 110.06666 0.00000 45.96572 36.31160 AVER EXTERN> -180.90566 -1178.52469 0.00000 -151.72298 0.00000 AVER PRESS> 0.00000 -167.61546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1880.00000 8.30905 9.46029 9.92524 11.45761 FLUC PROP> 0.65763 8.34301 9.30141 0.41707 243.01717 FLUC INTERN> 5.67821 6.75248 0.00000 4.96678 4.36690 FLUC EXTERN> 6.79690 7.13792 0.00000 2.64356 0.00000 FLUC PRESS> 0.00000 162.01145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45138799E-02 2.45138799E-02 E AT STEP 0 : -1005.9862 -1005.9862 CORR. COEFFICIENT : 0.84820064 0.84820064 VELOCITIES HAVE BEEN SCALED - 0.98346 OLD TEMPERATURE - 306.6932 NEW TEMPERATURE - 296.6321 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.0132587 VELOCITY : -1.10236771E-14 3.31106779E-15 1.92953250E-03 ANGULAR MOMENTUM : -88.501974 -40.782328 1.78415420E-10 KINETIC ENERGY : 6.54737182E-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> 940000 1880.00000 -994.60320 244.89436 -1239.49755 296.59795 DYNA PROP> 20.49807 -992.44753 251.35565 2.15566 246.29735 DYNA INTERN> 81.40657 114.23887 0.00000 48.23730 31.81108 DYNA EXTERN> -186.89147 -1182.29066 0.00000 -146.00925 0.00000 DYNA PRESS> 0.00000 -164.19823 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 -993.61120 240.27943 -1233.89063 291.00868 DYNA PROP> 21.78211 -992.03346 247.63566 1.57774 778.59217 DYNA INTERN> 85.38770 111.01869 0.00000 43.88785 34.62711 DYNA EXTERN> -187.84078 -1173.94037 0.00000 -147.03084 0.00000 DYNA PRESS> 0.00000 -519.06145 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 -994.02658 236.91295 -1230.93953 286.93145 DYNA PROP> 21.01812 -991.96730 243.88621 2.05928 389.66305 DYNA INTERN> 75.61948 116.61248 0.00000 48.54131 34.34965 DYNA EXTERN> -182.14491 -1176.46842 0.00000 -147.44912 0.00000 DYNA PRESS> 0.00000 -259.77537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.02658 236.91295 -1230.93953 286.93145 DYNA PROP> 21.01812 -992.20786 243.88621 1.81872 389.66305 DYNA INTERN> 75.61948 116.61248 0.00000 48.54131 34.34965 DYNA EXTERN> -182.14491 -1176.46842 0.00000 -147.44912 0.00000 DYNA PRESS> 0.00000 -259.77537 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 -994.19685 242.38259 -1236.57945 293.55588 DYNA PROP> 20.87648 -991.89871 249.31572 2.29814 -216.60701 DYNA INTERN> 76.58758 103.59557 0.00000 47.05217 41.37665 DYNA EXTERN> -177.99650 -1181.74388 0.00000 -145.45102 0.00000 DYNA PRESS> 0.00000 144.40468 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 -993.34474 232.16888 -1225.51362 281.18579 DYNA PROP> 22.66741 -992.05326 240.02285 1.29148 322.86962 DYNA INTERN> 88.91308 126.03816 0.00000 46.35610 34.10817 DYNA EXTERN> -186.20835 -1187.22069 0.00000 -147.50009 0.00000 DYNA PRESS> 0.00000 -215.24641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.34474 232.16888 -1225.51362 281.18579 DYNA PROP> 22.66741 -991.57495 240.02285 1.76979 322.86962 DYNA INTERN> 88.91308 126.03816 0.00000 46.35610 34.10817 DYNA EXTERN> -186.20835 -1187.22069 0.00000 -147.50009 0.00000 DYNA PRESS> 0.00000 -215.24641 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 -994.09962 258.08872 -1252.18834 312.57799 DYNA PROP> 21.15395 -991.95986 265.02511 2.13976 506.90526 DYNA INTERN> 85.34816 97.36595 0.00000 45.02546 37.22212 DYNA EXTERN> -181.96665 -1186.91578 0.00000 -148.26760 0.00000 DYNA PRESS> 0.00000 -337.93684 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 -993.75429 243.82357 -1237.57787 295.30109 DYNA PROP> 22.44410 -991.92176 251.17176 1.83253 734.17931 DYNA INTERN> 90.09440 107.41292 0.00000 42.97554 37.74098 DYNA EXTERN> -186.63408 -1179.36001 0.00000 -149.80763 0.00000 DYNA PRESS> 0.00000 -489.45287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.75429 243.82357 -1237.57787 295.30109 DYNA PROP> 22.44410 -988.48668 251.17176 5.26762 734.17931 DYNA INTERN> 90.09440 107.41292 0.00000 42.97554 37.74098 DYNA EXTERN> -186.63408 -1179.36001 0.00000 -149.80763 0.00000 DYNA PRESS> 0.00000 -489.45287 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 -994.30103 237.46780 -1231.76883 287.60345 DYNA PROP> 21.21549 -991.93683 244.35134 2.36420 173.92917 DYNA INTERN> 78.31844 107.26228 0.00000 52.00290 36.27379 DYNA EXTERN> -172.61476 -1178.50563 0.00000 -154.50585 0.00000 DYNA PRESS> 0.00000 -115.95278 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 -994.58236 257.31283 -1251.89519 311.63828 DYNA PROP> 21.29849 -992.02241 263.96074 2.55996 338.75017 DYNA INTERN> 80.56927 106.43852 0.00000 41.93576 33.72616 DYNA EXTERN> -176.67637 -1183.40046 0.00000 -154.48806 0.00000 DYNA PRESS> 0.00000 -225.83345 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> 940800 1881.60000 -994.58236 257.31283 -1251.89519 311.63828 DYNA PROP> 21.29849 -989.86299 263.96074 4.71937 338.75017 DYNA INTERN> 80.56927 106.43852 0.00000 41.93576 33.72616 DYNA EXTERN> -176.67637 -1183.40046 0.00000 -154.48806 0.00000 DYNA PRESS> 0.00000 -225.83345 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 -994.35233 257.14307 -1251.49540 311.43268 DYNA PROP> 21.61397 -991.99354 264.15156 2.35879 259.71051 DYNA INTERN> 78.18152 112.78062 0.00000 51.31834 30.03439 DYNA EXTERN> -191.00054 -1180.79449 0.00000 -152.01525 0.00000 DYNA PRESS> 0.00000 -173.14034 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 -994.63443 241.00190 -1235.63633 291.88369 DYNA PROP> 20.50078 -991.91259 247.72234 2.72183 -5.11016 DYNA INTERN> 80.16199 104.27909 0.00000 46.43115 34.17823 DYNA EXTERN> -174.99207 -1172.66513 0.00000 -153.02958 0.00000 DYNA PRESS> 0.00000 3.40677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.24844 245.62528 -1239.87372 297.48319 AVER PROP> 21.06817 -991.94914 252.52375 2.29930 250.94964 AVER INTERN> 78.25637 110.67265 0.00000 46.00689 35.78812 AVER EXTERN> -179.82116 -1181.15110 0.00000 -149.62550 0.00000 AVER PRESS> 0.00000 -167.29976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1882.00000 0.36646 8.88853 9.10658 10.76513 FLUC PROP> 0.64016 0.06362 8.70016 0.39418 245.14715 FLUC INTERN> 6.07954 7.35112 0.00000 3.83700 4.23723 FLUC EXTERN> 6.99343 7.24685 0.00000 3.43447 0.00000 FLUC PRESS> 0.00000 163.43143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.12331577E-05 -7.12331577E-05 E AT STEP 0 : -991.91349 -991.91349 CORR. COEFFICIENT : -0.32322497 -0.32322497 VELOCITIES HAVE BEEN SCALED - 0.99215 OLD TEMPERATURE - 291.8837 NEW TEMPERATURE - 287.3176 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.9512344 VELOCITY : 7.71658657E-16 -6.16657730E-15 -2.23203296E-04 ANGULAR MOMENTUM : -77.298099 -17.541155 4.32118508E-10 KINETIC ENERGY : 8.76120850E-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> 941000 1882.00000 -998.41998 237.21635 -1235.63633 287.29891 DYNA PROP> 20.50078 -996.18166 243.93610 2.23833 -5.45357 DYNA INTERN> 80.16199 104.27909 0.00000 46.43115 34.17823 DYNA EXTERN> -174.99207 -1172.66513 0.00000 -153.02958 0.00000 DYNA PRESS> 0.00000 3.63571 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 -998.62994 257.85566 -1256.48560 312.29572 DYNA PROP> 20.26670 -995.77960 264.27082 2.85034 567.84805 DYNA INTERN> 80.45888 102.15986 0.00000 45.30720 28.90362 DYNA EXTERN> -181.26130 -1180.66818 0.00000 -151.38569 0.00000 DYNA PRESS> 0.00000 -378.56537 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 -997.47757 242.84508 -1240.32266 294.11602 DYNA PROP> 21.57773 -995.75698 250.10522 1.72060 500.01100 DYNA INTERN> 80.32315 107.77785 0.00000 39.75336 39.13365 DYNA EXTERN> -181.56963 -1174.19861 0.00000 -151.54242 0.00000 DYNA PRESS> 0.00000 -333.34067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47757 242.84508 -1240.32266 294.11602 DYNA PROP> 21.57773 -995.94250 250.10522 1.53507 500.01100 DYNA INTERN> 80.32315 107.77785 0.00000 39.75336 39.13365 DYNA EXTERN> -181.56963 -1174.19861 0.00000 -151.54242 0.00000 DYNA PRESS> 0.00000 -333.34067 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 -998.06663 241.33681 -1239.40344 292.28931 DYNA PROP> 21.38505 -995.77669 248.18835 2.28993 27.49831 DYNA INTERN> 81.96134 103.94709 0.00000 38.96575 42.38995 DYNA EXTERN> -176.76002 -1179.16508 0.00000 -150.74248 0.00000 DYNA PRESS> 0.00000 -18.33221 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 -997.36599 237.08934 -1234.45533 287.14509 DYNA PROP> 21.95429 -995.80207 244.68329 1.56392 421.05358 DYNA INTERN> 87.37096 106.75625 0.00000 44.05797 42.03418 DYNA EXTERN> -184.93955 -1179.40389 0.00000 -150.33124 0.00000 DYNA PRESS> 0.00000 -280.70239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.36599 237.08934 -1234.45533 287.14509 DYNA PROP> 21.95429 -992.99992 244.68329 4.36608 421.05358 DYNA INTERN> 87.37096 106.75625 0.00000 44.05797 42.03418 DYNA EXTERN> -184.93955 -1179.40389 0.00000 -150.33124 0.00000 DYNA PRESS> 0.00000 -280.70239 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 -999.11748 263.79409 -1262.91157 319.48791 DYNA PROP> 19.65387 -995.63368 269.52460 3.48379 436.83379 DYNA INTERN> 78.46057 103.21179 0.00000 44.49871 35.49306 DYNA EXTERN> -191.64629 -1182.08549 0.00000 -150.84393 0.00000 DYNA PRESS> 0.00000 -291.22252 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 -998.40187 255.44263 -1253.84449 309.37323 DYNA PROP> 20.42396 -995.78593 261.76486 2.61594 -34.82473 DYNA INTERN> 71.44698 104.51132 0.00000 44.95977 36.32733 DYNA EXTERN> -168.06830 -1191.51346 0.00000 -151.50813 0.00000 DYNA PRESS> 0.00000 23.21649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.40187 255.44263 -1253.84449 309.37323 DYNA PROP> 20.42396 -995.39032 261.76486 3.01154 -34.82473 DYNA INTERN> 71.44698 104.51132 0.00000 44.95977 36.32733 DYNA EXTERN> -168.06830 -1191.51346 0.00000 -151.50813 0.00000 DYNA PRESS> 0.00000 23.21649 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 -998.79117 256.23225 -1255.02342 310.32956 DYNA PROP> 19.93432 -995.76794 262.21117 3.02323 525.42868 DYNA INTERN> 74.37995 104.46762 0.00000 43.00153 32.97428 DYNA EXTERN> -185.71565 -1173.79758 0.00000 -150.33358 0.00000 DYNA PRESS> 0.00000 -350.28579 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 -998.67107 263.66141 -1262.33248 319.32721 DYNA PROP> 20.23835 -995.67568 269.85422 2.99539 76.94178 DYNA INTERN> 74.56368 110.98154 0.00000 38.27596 38.11072 DYNA EXTERN> -183.49586 -1195.32485 0.00000 -145.44367 0.00000 DYNA PRESS> 0.00000 -51.29452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67107 263.66141 -1262.33248 319.32721 DYNA PROP> 20.23835 -997.14136 269.85422 1.52971 76.94178 DYNA INTERN> 74.56368 110.98154 0.00000 38.27596 38.11072 DYNA EXTERN> -183.49586 -1195.32485 0.00000 -145.44367 0.00000 DYNA PRESS> 0.00000 -51.29452 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 -997.80366 246.62561 -1244.42927 298.69471 DYNA PROP> 21.85683 -995.78579 253.70727 2.01787 396.29206 DYNA INTERN> 81.39852 110.14373 0.00000 41.73557 40.35782 DYNA EXTERN> -185.69628 -1188.19110 0.00000 -144.17752 0.00000 DYNA PRESS> 0.00000 -264.19471 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 -998.37678 254.16685 -1252.54363 307.82810 DYNA PROP> 20.60414 -995.72848 260.73743 2.64830 458.76618 DYNA INTERN> 80.61159 98.09896 0.00000 38.64353 36.87092 DYNA EXTERN> -179.52399 -1181.72082 0.00000 -145.52381 0.00000 DYNA PRESS> 0.00000 -305.84412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.05549 244.65926 -1242.71475 296.31321 AVER PROP> 21.09583 -995.76987 251.51544 2.28562 247.63117 AVER INTERN> 78.72061 110.70156 0.00000 42.35273 35.96085 AVER EXTERN> -179.86314 -1181.06259 0.00000 -149.52478 0.00000 AVER PRESS> 0.00000 -165.08745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1884.00000 0.39158 8.98117 9.22430 10.87733 FLUC PROP> 0.64825 0.05565 8.73279 0.42381 265.26645 FLUC INTERN> 6.03221 7.00465 0.00000 4.29954 4.38281 FLUC EXTERN> 5.84380 7.90022 0.00000 2.93293 0.00000 FLUC PRESS> 0.00000 176.84430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.50634606E-06 9.50634606E-06 E AT STEP 0 : -995.77463 -995.77463 CORR. COEFFICIENT : 4.93131905E-02 4.93131905E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.37678 254.16685 -1252.54363 307.82810 DYNA PROP> 20.60414 -996.32651 260.73743 2.05026 458.76618 DYNA INTERN> 80.61159 98.09896 0.00000 38.64353 36.87092 DYNA EXTERN> -179.52399 -1181.72082 0.00000 -145.52381 0.00000 DYNA PRESS> 0.00000 -305.84412 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 -998.15271 255.07302 -1253.22573 308.92559 DYNA PROP> 21.14918 -995.86364 261.96242 2.28907 648.57284 DYNA INTERN> 81.85179 103.57689 0.00000 43.31670 30.16422 DYNA EXTERN> -188.68775 -1173.82964 0.00000 -149.61793 0.00000 DYNA PRESS> 0.00000 -432.38189 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 -998.48760 253.37870 -1251.86630 306.87356 DYNA PROP> 19.78039 -995.69770 259.78056 2.78990 484.68520 DYNA INTERN> 72.46405 116.01297 0.00000 44.02176 35.43553 DYNA EXTERN> -185.76213 -1184.94062 0.00000 -149.09785 0.00000 DYNA PRESS> 0.00000 -323.12347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.48760 253.37870 -1251.86630 306.87356 DYNA PROP> 19.78039 -995.39450 259.78056 3.09310 484.68520 DYNA INTERN> 72.46405 116.01297 0.00000 44.02176 35.43553 DYNA EXTERN> -185.76213 -1184.94062 0.00000 -149.09785 0.00000 DYNA PRESS> 0.00000 -323.12347 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 -998.00399 247.60780 -1245.61178 299.88426 DYNA PROP> 21.29414 -995.78380 254.55115 2.22019 -60.72397 DYNA INTERN> 77.81574 107.26654 0.00000 42.80663 38.48734 DYNA EXTERN> -172.74396 -1191.54321 0.00000 -147.70086 0.00000 DYNA PRESS> 0.00000 40.48265 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 -998.03329 238.76180 -1236.79508 289.17064 DYNA PROP> 20.87842 -995.67323 245.41894 2.36006 199.50648 DYNA INTERN> 78.27235 110.05359 0.00000 47.91173 34.99021 DYNA EXTERN> -186.66293 -1170.90112 0.00000 -150.45892 0.00000 DYNA PRESS> 0.00000 -133.00432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03329 238.76180 -1236.79508 289.17064 DYNA PROP> 20.87842 -994.69305 245.41894 3.34023 199.50648 DYNA INTERN> 78.27235 110.05359 0.00000 47.91173 34.99021 DYNA EXTERN> -186.66293 -1170.90112 0.00000 -150.45892 0.00000 DYNA PRESS> 0.00000 -133.00432 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 -997.89492 254.79242 -1252.68734 308.58575 DYNA PROP> 21.29543 -995.72875 261.49692 2.16617 379.26312 DYNA INTERN> 91.25125 101.37401 0.00000 35.02892 34.15245 DYNA EXTERN> -189.52036 -1173.31717 0.00000 -151.65644 0.00000 DYNA PRESS> 0.00000 -252.84208 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 -998.46226 246.74059 -1245.20285 298.83397 DYNA PROP> 20.22090 -995.62906 252.95626 2.83319 39.12978 DYNA INTERN> 80.85411 111.76171 0.00000 46.16556 28.98655 DYNA EXTERN> -170.55689 -1194.13867 0.00000 -148.27522 0.00000 DYNA PRESS> 0.00000 -26.08652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.46226 246.74059 -1245.20285 298.83397 DYNA PROP> 20.22090 -998.18334 252.95626 0.27892 39.12978 DYNA INTERN> 80.85411 111.76171 0.00000 46.16556 28.98655 DYNA EXTERN> -170.55689 -1194.13867 0.00000 -148.27522 0.00000 DYNA PRESS> 0.00000 -26.08652 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 -998.79795 250.93036 -1249.72830 303.90830 DYNA PROP> 20.42754 -995.65425 257.07579 3.14369 321.27037 DYNA INTERN> 74.97262 104.78655 0.00000 43.94788 38.69253 DYNA EXTERN> -183.62462 -1178.71550 0.00000 -149.78776 0.00000 DYNA PRESS> 0.00000 -214.18025 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 -998.62304 265.17444 -1263.79748 321.15968 DYNA PROP> 20.61796 -995.65681 271.52644 2.96623 526.90641 DYNA INTERN> 75.64486 101.01346 0.00000 41.38788 35.65921 DYNA EXTERN> -187.07147 -1180.47166 0.00000 -149.95976 0.00000 DYNA PRESS> 0.00000 -351.27094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62304 265.17444 -1263.79748 321.15968 DYNA PROP> 20.61796 -994.43072 271.52644 4.19232 526.90641 DYNA INTERN> 75.64486 101.01346 0.00000 41.38788 35.65921 DYNA EXTERN> -187.07147 -1180.47166 0.00000 -149.95976 0.00000 DYNA PRESS> 0.00000 -351.27094 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 -997.71484 234.17365 -1231.88849 283.61382 DYNA PROP> 21.28937 -995.69646 241.41834 2.01838 310.70363 DYNA INTERN> 82.96019 124.77349 0.00000 40.77038 34.46332 DYNA EXTERN> -191.16018 -1175.24348 0.00000 -148.45221 0.00000 DYNA PRESS> 0.00000 -207.13576 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 -998.04652 245.83051 -1243.87703 297.73175 DYNA PROP> 21.48677 -995.72965 252.90930 2.31687 91.61636 DYNA INTERN> 80.68177 107.72166 0.00000 37.76540 39.23442 DYNA EXTERN> -184.15785 -1176.10247 0.00000 -149.01996 0.00000 DYNA PRESS> 0.00000 -61.07757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.00053 246.03458 -1244.03511 297.97890 AVER PROP> 21.08370 -995.71716 252.88689 2.28337 263.82618 AVER INTERN> 79.30738 110.92934 0.00000 42.06259 35.83063 AVER EXTERN> -181.63363 -1181.35742 0.00000 -149.17400 0.00000 AVER PRESS> 0.00000 -175.88412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1886.00000 0.35646 8.47059 8.69352 10.25896 FLUC PROP> 0.61428 0.05522 8.24866 0.38282 250.08824 FLUC INTERN> 6.13902 7.58774 0.00000 4.37677 3.98198 FLUC EXTERN> 6.86612 7.42223 0.00000 1.24391 0.00000 FLUC PRESS> 0.00000 166.72550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.20096458E-05 5.20096458E-05 E AT STEP 0 : -995.74319 -995.74319 CORR. COEFFICIENT : 0.27188952 0.27188952 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.04652 245.83051 -1243.87703 297.73175 DYNA PROP> 21.48677 -997.18015 252.90930 0.86637 91.61636 DYNA INTERN> 80.68177 107.72166 0.00000 37.76540 39.23442 DYNA EXTERN> -184.15785 -1176.10247 0.00000 -149.01996 0.00000 DYNA PRESS> 0.00000 -61.07757 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 -998.06904 245.88637 -1243.95542 297.79940 DYNA PROP> 21.45909 -995.67613 252.90806 2.39292 274.43027 DYNA INTERN> 74.68046 111.56263 0.00000 48.68834 40.18990 DYNA EXTERN> -179.90112 -1192.23488 0.00000 -146.94075 0.00000 DYNA PRESS> 0.00000 -182.95351 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 -997.46734 230.40339 -1227.87073 279.04756 DYNA PROP> 22.31014 -995.61923 238.06196 1.84811 -89.78840 DYNA INTERN> 80.75629 124.18159 0.00000 41.87458 44.71304 DYNA EXTERN> -178.63495 -1195.61481 0.00000 -145.14647 0.00000 DYNA PRESS> 0.00000 59.85894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.46734 230.40339 -1227.87073 279.04756 DYNA PROP> 22.31014 -994.07819 238.06196 3.38916 -89.78840 DYNA INTERN> 80.75629 124.18159 0.00000 41.87458 44.71304 DYNA EXTERN> -178.63495 -1195.61481 0.00000 -145.14647 0.00000 DYNA PRESS> 0.00000 59.85894 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 -998.09723 244.41896 -1242.51619 296.02218 DYNA PROP> 20.84359 -995.63115 251.33935 2.46608 -360.33850 DYNA INTERN> 79.77100 103.61813 0.00000 38.80271 43.24765 DYNA EXTERN> -170.31858 -1192.80232 0.00000 -144.83479 0.00000 DYNA PRESS> 0.00000 240.22567 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 -998.52796 254.20046 -1252.72841 307.86881 DYNA PROP> 20.92226 -995.63399 260.76018 2.89397 132.87392 DYNA INTERN> 77.91818 99.72338 0.00000 39.86785 29.00862 DYNA EXTERN> -179.53910 -1173.97158 0.00000 -145.73576 0.00000 DYNA PRESS> 0.00000 -88.58261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52796 254.20046 -1252.72841 307.86881 DYNA PROP> 20.92226 -997.64632 260.76018 0.88163 132.87392 DYNA INTERN> 77.91818 99.72338 0.00000 39.86785 29.00862 DYNA EXTERN> -179.53910 -1173.97158 0.00000 -145.73576 0.00000 DYNA PRESS> 0.00000 -88.58261 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 -998.04178 240.35093 -1238.39271 291.09528 DYNA PROP> 21.02566 -995.68825 247.35549 2.35354 399.35972 DYNA INTERN> 80.45174 110.34875 0.00000 36.35488 36.77261 DYNA EXTERN> -170.96939 -1183.85937 0.00000 -147.49193 0.00000 DYNA PRESS> 0.00000 -266.23982 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 -998.30461 246.64359 -1244.94820 298.71649 DYNA PROP> 20.87567 -995.70036 253.36281 2.60425 362.90813 DYNA INTERN> 76.87530 122.15889 0.00000 34.90712 32.86009 DYNA EXTERN> -186.13881 -1175.66146 0.00000 -149.94934 0.00000 DYNA PRESS> 0.00000 -241.93875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.30461 246.64359 -1244.94820 298.71649 DYNA PROP> 20.87567 -996.41679 253.36281 1.88782 362.90813 DYNA INTERN> 76.87530 122.15889 0.00000 34.90712 32.86009 DYNA EXTERN> -186.13881 -1175.66146 0.00000 -149.94934 0.00000 DYNA PRESS> 0.00000 -241.93875 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 -998.27428 249.62403 -1247.89830 302.32617 DYNA PROP> 20.91666 -995.75069 256.41970 2.52359 699.60244 DYNA INTERN> 80.33755 112.55834 0.00000 35.78986 40.42718 DYNA EXTERN> -189.93202 -1174.54404 0.00000 -152.53518 0.00000 DYNA PRESS> 0.00000 -466.40163 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 -998.12649 234.17934 -1232.30583 283.62071 DYNA PROP> 21.33134 -995.74454 241.11626 2.38195 751.95156 DYNA INTERN> 91.49513 115.12016 0.00000 39.08013 32.04630 DYNA EXTERN> -182.92583 -1174.61913 0.00000 -152.50259 0.00000 DYNA PRESS> 0.00000 -501.30104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12649 234.17934 -1232.30583 283.62071 DYNA PROP> 21.33134 -996.62612 241.11626 1.50038 751.95156 DYNA INTERN> 91.49513 115.12016 0.00000 39.08013 32.04630 DYNA EXTERN> -182.92583 -1174.61913 0.00000 -152.50259 0.00000 DYNA PRESS> 0.00000 -501.30104 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 -998.22945 250.60311 -1248.83256 303.51196 DYNA PROP> 21.00461 -995.63749 257.27853 2.59196 312.42542 DYNA INTERN> 75.88284 108.93659 0.00000 40.83348 38.51126 DYNA EXTERN> -177.02278 -1186.71309 0.00000 -149.26086 0.00000 DYNA PRESS> 0.00000 -208.28361 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 -998.05815 252.19165 -1250.24980 305.43588 DYNA PROP> 21.56201 -995.66117 259.26196 2.39699 83.71400 DYNA INTERN> 79.14497 114.42923 0.00000 41.99500 31.73689 DYNA EXTERN> -180.88092 -1186.10474 0.00000 -150.57024 0.00000 DYNA PRESS> 0.00000 -55.80933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.00575 246.43233 -1244.43809 298.46063 AVER PROP> 21.25400 -995.67144 253.43390 2.33432 244.73100 AVER INTERN> 80.38120 112.49746 0.00000 39.00480 35.64538 AVER EXTERN> -180.20553 -1183.77106 0.00000 -147.99033 0.00000 AVER PRESS> 0.00000 -163.15400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1888.00000 0.33356 8.18552 8.38961 9.91370 FLUC PROP> 0.56839 0.05484 8.00105 0.36165 274.77743 FLUC INTERN> 5.48905 7.59727 0.00000 5.07782 4.07185 FLUC EXTERN> 7.56628 7.31303 0.00000 2.28472 0.00000 FLUC PRESS> 0.00000 183.18495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.96409942E-05 -2.96409942E-05 E AT STEP 0 : -995.65660 -995.65660 CORR. COEFFICIENT : -0.15602682 -0.15602682 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.05815 252.19165 -1250.24980 305.43588 DYNA PROP> 21.56201 -995.83299 259.26196 2.22516 83.71400 DYNA INTERN> 79.14497 114.42923 0.00000 41.99500 31.73689 DYNA EXTERN> -180.88092 -1186.10474 0.00000 -150.57024 0.00000 DYNA PRESS> 0.00000 -55.80933 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 -999.02535 263.88451 -1262.90986 319.59742 DYNA PROP> 20.01926 -995.67813 269.99853 3.34722 662.24914 DYNA INTERN> 76.62068 115.92043 0.00000 39.77677 28.11915 DYNA EXTERN> -186.19408 -1183.14938 0.00000 -154.00343 0.00000 DYNA PRESS> 0.00000 -441.49943 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 -998.39653 241.11366 -1239.51019 292.01904 DYNA PROP> 20.49920 -995.65024 247.65943 2.74629 487.81031 DYNA INTERN> 78.36775 126.78871 0.00000 36.11181 38.41209 DYNA EXTERN> -193.35365 -1172.67234 0.00000 -153.16455 0.00000 DYNA PRESS> 0.00000 -325.20687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.39653 241.11366 -1239.51019 292.01904 DYNA PROP> 20.49920 -995.33959 247.65943 3.05694 487.81031 DYNA INTERN> 78.36775 126.78871 0.00000 36.11181 38.41209 DYNA EXTERN> -193.35365 -1172.67234 0.00000 -153.16455 0.00000 DYNA PRESS> 0.00000 -325.20687 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 -997.89570 237.57727 -1235.47297 287.73603 DYNA PROP> 20.97154 -995.54503 244.36023 2.35067 -35.95511 DYNA INTERN> 74.31988 119.82481 0.00000 31.36317 37.43548 DYNA EXTERN> -176.20652 -1174.69556 0.00000 -147.51422 0.00000 DYNA PRESS> 0.00000 23.97007 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 -997.59710 242.88065 -1240.47775 294.15909 DYNA PROP> 20.60030 -995.60121 249.78423 1.99589 31.21260 DYNA INTERN> 71.79016 109.02579 0.00000 46.42518 34.12640 DYNA EXTERN> -184.97993 -1171.01451 0.00000 -145.85083 0.00000 DYNA PRESS> 0.00000 -20.80840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59710 242.88065 -1240.47775 294.15909 DYNA PROP> 20.60030 -995.04880 249.78423 2.54830 31.21260 DYNA INTERN> 71.79016 109.02579 0.00000 46.42518 34.12640 DYNA EXTERN> -184.97993 -1171.01451 0.00000 -145.85083 0.00000 DYNA PRESS> 0.00000 -20.80840 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 -997.12846 237.68602 -1234.81449 287.86775 DYNA PROP> 21.99794 -995.57831 245.07315 1.55015 -62.71267 DYNA INTERN> 86.30806 113.53026 0.00000 40.63334 35.88224 DYNA EXTERN> -172.57612 -1193.77087 0.00000 -144.82139 0.00000 DYNA PRESS> 0.00000 41.80844 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 -997.35905 247.56133 -1244.92038 299.82799 DYNA PROP> 21.04069 -995.62484 254.48191 1.73421 -48.11812 DYNA INTERN> 76.70071 108.30501 0.00000 39.96388 37.07476 DYNA EXTERN> -176.66492 -1184.34013 0.00000 -145.95968 0.00000 DYNA PRESS> 0.00000 32.07875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.35905 247.56133 -1244.92038 299.82799 DYNA PROP> 21.04069 -994.79955 254.48191 2.55950 -48.11812 DYNA INTERN> 76.70071 108.30501 0.00000 39.96388 37.07476 DYNA EXTERN> -176.66492 -1184.34013 0.00000 -145.95968 0.00000 DYNA PRESS> 0.00000 32.07875 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 -997.56319 245.46914 -1243.03233 297.29408 DYNA PROP> 20.96912 -995.67789 252.32120 1.88530 458.95864 DYNA INTERN> 80.85351 102.42947 0.00000 35.80152 33.23584 DYNA EXTERN> -171.78677 -1172.83601 0.00000 -150.72989 0.00000 DYNA PRESS> 0.00000 -305.97242 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 -997.90914 253.82335 -1251.73249 307.41208 DYNA PROP> 20.68152 -995.64007 260.41600 2.26908 443.78022 DYNA INTERN> 71.35151 110.37354 0.00000 35.88353 37.72235 DYNA EXTERN> -175.88408 -1184.16557 0.00000 -147.01376 0.00000 DYNA PRESS> 0.00000 -295.85348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90914 253.82335 -1251.73249 307.41208 DYNA PROP> 20.68152 -996.20663 260.41600 1.70251 443.78022 DYNA INTERN> 71.35151 110.37354 0.00000 35.88353 37.72235 DYNA EXTERN> -175.88408 -1184.16557 0.00000 -147.01376 0.00000 DYNA PRESS> 0.00000 -295.85348 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 -997.73242 246.89254 -1244.62496 299.01800 DYNA PROP> 20.58988 -995.71785 253.54675 2.01456 1068.67557 DYNA INTERN> 86.70536 105.67428 0.00000 46.56974 34.61538 DYNA EXTERN> -195.63706 -1175.40191 0.00000 -147.15075 0.00000 DYNA PRESS> 0.00000 -712.45038 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 -997.45544 243.03231 -1240.48775 294.34277 DYNA PROP> 20.72558 -995.58347 249.78350 1.87197 293.35414 DYNA INTERN> 80.07380 120.84101 0.00000 41.15184 33.35280 DYNA EXTERN> -186.61515 -1187.53123 0.00000 -141.76082 0.00000 DYNA PRESS> 0.00000 -195.56942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86687 243.95996 -1241.82683 295.46628 AVER PROP> 20.81098 -995.61878 250.70438 2.24808 253.54210 AVER INTERN> 78.05957 115.24990 0.00000 40.87442 35.47319 AVER EXTERN> -182.84389 -1180.42339 0.00000 -148.21663 0.00000 AVER PRESS> 0.00000 -169.02807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1890.00000 0.36353 8.67323 8.87511 10.50438 FLUC PROP> 0.68254 0.08360 8.49101 0.38162 260.35136 FLUC INTERN> 6.36749 7.67456 0.00000 4.36134 3.86663 FLUC EXTERN> 6.98616 8.56793 0.00000 3.06588 0.00000 FLUC PRESS> 0.00000 173.56757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.67553575E-05 7.67553575E-05 E AT STEP 0 : -995.65720 -995.65720 CORR. COEFFICIENT : 0.26503872 0.26503872 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45544 243.03231 -1240.48775 294.34277 DYNA PROP> 20.72558 -995.21772 249.78350 2.23772 293.35414 DYNA INTERN> 80.07380 120.84101 0.00000 41.15184 33.35280 DYNA EXTERN> -186.61515 -1187.53123 0.00000 -141.76082 0.00000 DYNA PRESS> 0.00000 -195.56942 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 -997.66723 238.04230 -1235.70952 288.29924 DYNA PROP> 20.97866 -995.44581 244.61768 2.22142 403.84296 DYNA INTERN> 81.86712 108.02676 0.00000 44.93123 33.74287 DYNA EXTERN> -182.76718 -1180.37396 0.00000 -141.13636 0.00000 DYNA PRESS> 0.00000 -269.22864 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 -998.03667 254.07000 -1252.10667 307.71080 DYNA PROP> 19.82109 -995.53955 260.36740 2.49713 354.87795 DYNA INTERN> 70.95947 120.17895 0.00000 35.30461 37.42965 DYNA EXTERN> -179.28686 -1186.61670 0.00000 -150.07579 0.00000 DYNA PRESS> 0.00000 -236.58530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03667 254.07000 -1252.10667 307.71080 DYNA PROP> 19.82109 -997.44817 260.36740 0.58850 354.87795 DYNA INTERN> 70.95947 120.17895 0.00000 35.30461 37.42965 DYNA EXTERN> -179.28686 -1186.61670 0.00000 -150.07579 0.00000 DYNA PRESS> 0.00000 -236.58530 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 -997.31195 241.64254 -1238.95449 292.65958 DYNA PROP> 21.26385 -995.52600 248.61959 1.78596 42.41290 DYNA INTERN> 76.24077 113.88423 0.00000 46.53806 44.57697 DYNA EXTERN> -182.93289 -1188.10277 0.00000 -149.15886 0.00000 DYNA PRESS> 0.00000 -28.27527 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 -997.90212 244.14099 -1242.04311 295.68553 DYNA PROP> 20.42742 -995.45985 250.50521 2.44227 -83.66477 DYNA INTERN> 68.93257 110.70007 0.00000 48.62795 36.57871 DYNA EXTERN> -182.10101 -1177.75424 0.00000 -147.02715 0.00000 DYNA PRESS> 0.00000 55.77651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90212 244.14099 -1242.04311 295.68553 DYNA PROP> 20.42742 -996.61143 250.50521 1.29068 -83.66477 DYNA INTERN> 68.93257 110.70007 0.00000 48.62795 36.57871 DYNA EXTERN> -182.10101 -1177.75424 0.00000 -147.02715 0.00000 DYNA PRESS> 0.00000 55.77651 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 -997.30730 233.23279 -1230.54009 282.47432 DYNA PROP> 20.90492 -995.43466 239.97913 1.87264 -117.70569 DYNA INTERN> 79.99215 110.91062 0.00000 54.90563 34.77429 DYNA EXTERN> -182.58108 -1186.07304 0.00000 -142.46864 0.00000 DYNA PRESS> 0.00000 78.47046 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 -997.47624 255.18337 -1252.65961 309.05924 DYNA PROP> 20.76474 -995.44551 261.80550 2.03072 -67.94544 DYNA INTERN> 77.63173 108.18328 0.00000 42.49780 31.93927 DYNA EXTERN> -185.89520 -1185.52968 0.00000 -141.48681 0.00000 DYNA PRESS> 0.00000 45.29696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.47624 255.18337 -1252.65961 309.05924 DYNA PROP> 20.76474 -996.94994 261.80550 0.52630 -67.94544 DYNA INTERN> 77.63173 108.18328 0.00000 42.49780 31.93927 DYNA EXTERN> -185.89520 -1185.52968 0.00000 -141.48681 0.00000 DYNA PRESS> 0.00000 45.29696 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 -997.70806 246.95522 -1244.66328 299.09391 DYNA PROP> 20.70377 -995.53860 253.53155 2.16947 650.24950 DYNA INTERN> 83.88405 108.15370 0.00000 37.80232 38.53508 DYNA EXTERN> -180.72395 -1187.47596 0.00000 -144.83852 0.00000 DYNA PRESS> 0.00000 -433.49967 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 -998.25152 263.09302 -1261.34454 318.63882 DYNA PROP> 19.43467 -995.50526 269.06115 2.74627 112.03525 DYNA INTERN> 72.18623 105.01966 0.00000 48.09941 27.86518 DYNA EXTERN> -181.28080 -1188.08317 0.00000 -145.15105 0.00000 DYNA PRESS> 0.00000 -74.69017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25152 263.09302 -1261.34454 318.63882 DYNA PROP> 19.43467 -996.26643 269.06115 1.98510 112.03525 DYNA INTERN> 72.18623 105.01966 0.00000 48.09941 27.86518 DYNA EXTERN> -181.28080 -1188.08317 0.00000 -145.15105 0.00000 DYNA PRESS> 0.00000 -74.69017 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 -997.20581 251.77325 -1248.97906 304.92915 DYNA PROP> 21.51531 -995.64268 258.90120 1.56313 -361.74526 DYNA INTERN> 82.45238 114.21067 0.00000 39.58109 36.73885 DYNA EXTERN> -183.75607 -1191.52970 0.00000 -146.67627 0.00000 DYNA PRESS> 0.00000 241.16351 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 -997.89648 253.17730 -1251.07379 306.62964 DYNA PROP> 20.64312 -995.56931 259.63134 2.32717 466.43891 DYNA INTERN> 78.27169 109.56647 0.00000 43.17144 41.79931 DYNA EXTERN> -193.96102 -1179.90515 0.00000 -150.01652 0.00000 DYNA PRESS> 0.00000 -310.95927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.68919 245.76511 -1243.45430 297.65254 AVER PROP> 20.55017 -995.50051 252.33121 2.18868 246.22923 AVER INTERN> 77.39154 111.37837 0.00000 43.64528 36.41623 AVER EXTERN> -183.24384 -1183.67210 0.00000 -145.36977 0.00000 AVER PRESS> 0.00000 -164.15282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1892.00000 0.32386 8.72561 8.92654 10.56781 FLUC PROP> 0.56551 0.06423 8.53976 0.34542 267.19319 FLUC INTERN> 6.09303 7.19608 0.00000 5.06103 4.38506 FLUC EXTERN> 6.99833 6.94980 0.00000 3.16516 0.00000 FLUC PRESS> 0.00000 178.12880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.21536185E-05 -5.21536185E-05 E AT STEP 0 : -995.47441 -995.47441 CORR. COEFFICIENT : -0.23441276 -0.23441276 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89648 253.17730 -1251.07379 306.62964 DYNA PROP> 20.64312 -996.55699 259.63134 1.33950 466.43891 DYNA INTERN> 78.27169 109.56647 0.00000 43.17144 41.79931 DYNA EXTERN> -193.96102 -1179.90515 0.00000 -150.01652 0.00000 DYNA PRESS> 0.00000 -310.95927 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 -998.18811 258.35263 -1256.54074 312.89761 DYNA PROP> 20.41909 -995.55425 264.52990 2.63387 384.21362 DYNA INTERN> 84.49855 99.57397 0.00000 37.31009 36.83560 DYNA EXTERN> -190.84332 -1175.49525 0.00000 -148.42040 0.00000 DYNA PRESS> 0.00000 -256.14241 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 -997.71005 258.32487 -1256.03493 312.86399 DYNA PROP> 20.75136 -995.47576 265.07325 2.23429 320.37139 DYNA INTERN> 71.46268 104.18690 0.00000 41.06495 42.35414 DYNA EXTERN> -175.31671 -1198.70748 0.00000 -141.07941 0.00000 DYNA PRESS> 0.00000 -213.58093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.71005 258.32487 -1256.03493 312.86399 DYNA PROP> 20.75136 -994.88785 265.07325 2.82220 320.37139 DYNA INTERN> 71.46268 104.18690 0.00000 41.06495 42.35414 DYNA EXTERN> -175.31671 -1198.70748 0.00000 -141.07941 0.00000 DYNA PRESS> 0.00000 -213.58093 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 -997.04655 241.34546 -1238.39201 292.29978 DYNA PROP> 21.49914 -995.57722 248.68032 1.46933 244.36268 DYNA INTERN> 84.38154 116.88747 0.00000 43.86290 36.35646 DYNA EXTERN> -188.14526 -1188.52536 0.00000 -143.20977 0.00000 DYNA PRESS> 0.00000 -162.90846 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 -997.58898 240.36501 -1237.95399 291.11233 DYNA PROP> 20.78728 -995.50464 247.31565 2.08434 -168.11820 DYNA INTERN> 72.88278 112.38060 0.00000 45.68687 40.71265 DYNA EXTERN> -187.45534 -1174.60813 0.00000 -147.55341 0.00000 DYNA PRESS> 0.00000 112.07880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.58898 240.36501 -1237.95399 291.11233 DYNA PROP> 20.78728 -993.78497 247.31565 3.80401 -168.11820 DYNA INTERN> 72.88278 112.38060 0.00000 45.68687 40.71265 DYNA EXTERN> -187.45534 -1174.60813 0.00000 -147.55341 0.00000 DYNA PRESS> 0.00000 112.07880 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 -997.81371 242.75463 -1240.56834 294.00647 DYNA PROP> 20.56813 -995.49785 249.44138 2.31586 536.41222 DYNA INTERN> 79.34880 113.10548 0.00000 45.66502 35.45593 DYNA EXTERN> -195.46397 -1170.56377 0.00000 -148.11583 0.00000 DYNA PRESS> 0.00000 -357.60814 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 -997.94266 258.66353 -1256.60619 313.27414 DYNA PROP> 20.08575 -995.49926 265.23949 2.44340 170.20219 DYNA INTERN> 68.79533 114.35469 0.00000 41.43896 36.39573 DYNA EXTERN> -181.11525 -1190.05779 0.00000 -146.41786 0.00000 DYNA PRESS> 0.00000 -113.46812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.94266 258.66353 -1256.60619 313.27414 DYNA PROP> 20.08575 -997.78294 265.23949 0.15972 170.20219 DYNA INTERN> 68.79533 114.35469 0.00000 41.43896 36.39573 DYNA EXTERN> -181.11525 -1190.05779 0.00000 -146.41786 0.00000 DYNA PRESS> 0.00000 -113.46812 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 -997.11203 233.55339 -1230.66542 282.86260 DYNA PROP> 21.43259 -995.62223 240.86751 1.48980 112.61529 DYNA INTERN> 85.21069 110.93054 0.00000 45.57478 30.39903 DYNA EXTERN> -182.24043 -1173.60105 0.00000 -146.93897 0.00000 DYNA PRESS> 0.00000 -75.07686 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 -997.95420 233.57264 -1231.52683 282.88592 DYNA PROP> 20.86947 -995.47828 240.28096 2.47591 433.19201 DYNA INTERN> 87.24874 109.10692 0.00000 36.35631 29.79297 DYNA EXTERN> -184.61206 -1167.42363 0.00000 -141.99608 0.00000 DYNA PRESS> 0.00000 -288.79468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95420 233.57264 -1231.52683 282.88592 DYNA PROP> 20.86947 -996.20313 240.28096 1.75106 433.19201 DYNA INTERN> 87.24874 109.10692 0.00000 36.35631 29.79297 DYNA EXTERN> -184.61206 -1167.42363 0.00000 -141.99608 0.00000 DYNA PRESS> 0.00000 -288.79468 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 -998.06827 253.93867 -1252.00694 307.55175 DYNA PROP> 20.16405 -995.40221 260.42099 2.66605 196.39470 DYNA INTERN> 76.11194 103.17753 0.00000 37.55145 42.30356 DYNA EXTERN> -182.86191 -1187.45809 0.00000 -140.83142 0.00000 DYNA PRESS> 0.00000 -130.92980 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 -997.87616 243.69666 -1241.57282 295.14739 DYNA PROP> 21.55255 -995.54322 250.56478 2.33294 103.55592 DYNA INTERN> 85.31404 105.56079 0.00000 46.52463 33.37460 DYNA EXTERN> -177.86953 -1189.51845 0.00000 -144.95891 0.00000 DYNA PRESS> 0.00000 -69.03728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.75572 243.26269 -1241.01841 294.62179 AVER PROP> 20.70725 -995.51996 249.97120 2.23576 256.04191 AVER INTERN> 79.32837 109.37404 0.00000 43.58988 36.32453 AVER EXTERN> -181.52977 -1182.85843 0.00000 -145.24703 0.00000 AVER PRESS> 0.00000 -170.69460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1894.00000 0.36443 9.27459 9.49278 11.23270 FLUC PROP> 0.67345 0.06215 9.07406 0.39587 265.95367 FLUC INTERN> 6.47075 7.16498 0.00000 5.13078 4.56889 FLUC EXTERN> 7.34823 7.92393 0.00000 2.99147 0.00000 FLUC PRESS> 0.00000 177.30245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.03765720E-05 7.03765720E-05 E AT STEP 0 : -995.55518 -995.55518 CORR. COEFFICIENT : 0.32688638 0.32688638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87616 243.69666 -1241.57282 295.14739 DYNA PROP> 21.55255 -997.18097 250.56478 0.69519 103.55592 DYNA INTERN> 85.31404 105.56079 0.00000 46.52463 33.37460 DYNA EXTERN> -177.86953 -1189.51845 0.00000 -144.95891 0.00000 DYNA PRESS> 0.00000 -69.03728 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 -998.02401 245.28553 -1243.30955 297.07171 DYNA PROP> 21.11048 -995.52681 252.13596 2.49720 274.25981 DYNA INTERN> 86.27649 101.14677 0.00000 53.85081 32.84585 DYNA EXTERN> -190.54863 -1178.32524 0.00000 -148.55560 0.00000 DYNA PRESS> 0.00000 -182.83987 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 -998.19841 257.89646 -1256.09488 312.34513 DYNA PROP> 20.56941 -995.65378 264.55374 2.54463 415.57127 DYNA INTERN> 73.48731 108.71458 0.00000 41.70095 31.98304 DYNA EXTERN> -185.73296 -1173.31431 0.00000 -152.93349 0.00000 DYNA PRESS> 0.00000 -277.04751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19841 257.89646 -1256.09488 312.34513 DYNA PROP> 20.56941 -995.94453 264.55374 2.25388 415.57127 DYNA INTERN> 73.48731 108.71458 0.00000 41.70095 31.98304 DYNA EXTERN> -185.73296 -1173.31431 0.00000 -152.93349 0.00000 DYNA PRESS> 0.00000 -277.04751 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 -997.58896 234.88152 -1232.47048 284.47114 DYNA PROP> 21.89182 -995.62765 242.07246 1.96131 546.19747 DYNA INTERN> 87.20279 113.47235 0.00000 43.33089 33.84102 DYNA EXTERN> -185.26592 -1171.24458 0.00000 -153.80703 0.00000 DYNA PRESS> 0.00000 -364.13165 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 -998.29039 246.93797 -1245.22836 299.07302 DYNA PROP> 20.59775 -995.54673 253.38959 2.74366 75.27391 DYNA INTERN> 73.79436 103.57189 0.00000 44.71458 31.86845 DYNA EXTERN> -171.99367 -1176.12993 0.00000 -151.05405 0.00000 DYNA PRESS> 0.00000 -50.18261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.29039 246.93797 -1245.22836 299.07302 DYNA PROP> 20.59775 -995.98230 253.38959 2.30809 75.27391 DYNA INTERN> 73.79436 103.57189 0.00000 44.71458 31.86845 DYNA EXTERN> -171.99367 -1176.12993 0.00000 -151.05405 0.00000 DYNA PRESS> 0.00000 -50.18261 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 -997.40765 237.77193 -1235.17958 287.97179 DYNA PROP> 21.87585 -995.56990 245.05518 1.83775 59.21196 DYNA INTERN> 87.76427 105.40942 0.00000 39.22970 33.72803 DYNA EXTERN> -195.18132 -1155.64348 0.00000 -150.48618 0.00000 DYNA PRESS> 0.00000 -39.47464 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 -998.50662 256.56111 -1255.06773 310.72786 DYNA PROP> 19.97194 -995.52854 262.58684 2.97808 406.07655 DYNA INTERN> 77.21494 100.52239 0.00000 37.68644 35.69422 DYNA EXTERN> -184.59730 -1171.06482 0.00000 -150.52359 0.00000 DYNA PRESS> 0.00000 -270.71770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.50662 256.56111 -1255.06773 310.72786 DYNA PROP> 19.97194 -999.20389 262.58684 -0.69727 406.07655 DYNA INTERN> 77.21494 100.52239 0.00000 37.68644 35.69422 DYNA EXTERN> -184.59730 -1171.06482 0.00000 -150.52359 0.00000 DYNA PRESS> 0.00000 -270.71770 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 -997.97166 261.91357 -1259.88523 317.21036 DYNA PROP> 20.85611 -995.53460 268.53161 2.43705 608.52343 DYNA INTERN> 81.35665 106.39200 0.00000 36.00761 32.09421 DYNA EXTERN> -189.33165 -1174.39151 0.00000 -152.01253 0.00000 DYNA PRESS> 0.00000 -405.68228 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 -997.60378 239.34321 -1236.94699 289.87481 DYNA PROP> 20.92753 -995.58459 246.07724 2.01919 -25.52122 DYNA INTERN> 89.30884 117.63936 0.00000 42.33262 34.12181 DYNA EXTERN> -187.61266 -1184.58940 0.00000 -148.14755 0.00000 DYNA PRESS> 0.00000 17.01415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947800 1895.60000 -997.60378 239.34321 -1236.94699 289.87481 DYNA PROP> 20.92753 -997.36019 246.07724 0.24359 -25.52122 DYNA INTERN> 89.30884 117.63936 0.00000 42.33262 34.12181 DYNA EXTERN> -187.61266 -1184.58940 0.00000 -148.14755 0.00000 DYNA PRESS> 0.00000 17.01415 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 -997.07995 248.36517 -1245.44511 300.80153 DYNA PROP> 21.66185 -995.64014 255.54476 1.43981 192.89093 DYNA INTERN> 80.83390 113.61083 0.00000 40.75216 38.28324 DYNA EXTERN> -189.68556 -1175.95733 0.00000 -153.28236 0.00000 DYNA PRESS> 0.00000 -128.59396 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 -997.32611 248.01144 -1245.33755 300.37312 DYNA PROP> 20.92555 -995.50859 254.89233 1.81752 455.65686 DYNA INTERN> 82.08106 107.46489 0.00000 43.43286 31.40957 DYNA EXTERN> -186.19958 -1174.40637 0.00000 -149.11999 0.00000 DYNA PRESS> 0.00000 -303.77124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.82515 245.61505 -1243.44020 297.47079 AVER PROP> 20.83363 -995.56466 252.39540 2.26050 254.31989 AVER INTERN> 79.06350 110.31430 0.00000 41.82585 35.16109 AVER EXTERN> -182.14735 -1177.10956 0.00000 -150.54803 0.00000 AVER PRESS> 0.00000 -169.54660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1896.00000 0.42749 8.57984 8.84904 10.39127 FLUC PROP> 0.73621 0.07044 8.30682 0.46210 261.60475 FLUC INTERN> 6.20021 7.24131 0.00000 5.15037 4.07242 FLUC EXTERN> 7.38994 8.15076 0.00000 2.42099 0.00000 FLUC PRESS> 0.00000 174.40317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.93405313E-05 6.93405313E-05 E AT STEP 0 : -995.59936 -995.59936 CORR. COEFFICIENT : 0.28415411 0.28415411 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.32611 248.01144 -1245.33755 300.37312 DYNA PROP> 20.92555 -994.93324 254.89233 2.39287 455.65686 DYNA INTERN> 82.08106 107.46489 0.00000 43.43286 31.40957 DYNA EXTERN> -186.19958 -1174.40637 0.00000 -149.11999 0.00000 DYNA PRESS> 0.00000 -303.77124 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 -997.73818 251.52228 -1249.26046 304.62519 DYNA PROP> 20.30401 -995.43156 258.11360 2.30662 348.55917 DYNA INTERN> 79.12571 107.42782 0.00000 37.21760 26.63897 DYNA EXTERN> -181.31838 -1171.61345 0.00000 -146.73873 0.00000 DYNA PRESS> 0.00000 -232.37278 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 -997.64955 251.26063 -1248.91018 304.30831 DYNA PROP> 20.39245 -995.47219 257.92961 2.17735 333.18444 DYNA INTERN> 71.43168 120.32407 0.00000 43.11264 32.42722 DYNA EXTERN> -181.73789 -1186.93846 0.00000 -147.52945 0.00000 DYNA PRESS> 0.00000 -222.12296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64955 251.26063 -1248.91018 304.30831 DYNA PROP> 20.39245 -995.29833 257.92961 2.35122 333.18444 DYNA INTERN> 71.43168 120.32407 0.00000 43.11264 32.42722 DYNA EXTERN> -181.73789 -1186.93846 0.00000 -147.52945 0.00000 DYNA PRESS> 0.00000 -222.12296 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 -998.33577 231.78190 -1230.11767 280.71711 DYNA PROP> 19.74627 -995.44401 237.84020 2.89175 241.61487 DYNA INTERN> 66.11405 123.48918 0.00000 46.22557 38.37938 DYNA EXTERN> -181.64705 -1177.09988 0.00000 -145.57893 0.00000 DYNA PRESS> 0.00000 -161.07658 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 -998.05493 251.74813 -1249.80306 304.89873 DYNA PROP> 20.63969 -995.49775 258.18211 2.55718 403.17721 DYNA INTERN> 74.37186 103.63056 0.00000 40.18734 34.29218 DYNA EXTERN> -174.34801 -1182.99078 0.00000 -144.94621 0.00000 DYNA PRESS> 0.00000 -268.78481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.05493 251.74813 -1249.80306 304.89873 DYNA PROP> 20.63969 -995.83952 258.18211 2.21541 403.17721 DYNA INTERN> 74.37186 103.63056 0.00000 40.18734 34.29218 DYNA EXTERN> -174.34801 -1182.99078 0.00000 -144.94621 0.00000 DYNA PRESS> 0.00000 -268.78481 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 -998.03310 245.68477 -1243.71787 297.55523 DYNA PROP> 19.78864 -995.48683 251.98996 2.54627 353.94297 DYNA INTERN> 75.03855 110.66725 0.00000 35.36007 38.57778 DYNA EXTERN> -178.32361 -1177.56979 0.00000 -147.46812 0.00000 DYNA PRESS> 0.00000 -235.96198 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 -997.31115 236.26776 -1233.57891 286.15005 DYNA PROP> 21.34024 -995.46887 243.18236 1.84227 168.02146 DYNA INTERN> 83.28992 117.60985 0.00000 40.16072 33.07566 DYNA EXTERN> -175.76973 -1184.90192 0.00000 -147.04340 0.00000 DYNA PRESS> 0.00000 -112.01431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31115 236.26776 -1233.57891 286.15005 DYNA PROP> 21.34024 -992.97006 243.18236 4.34108 168.02146 DYNA INTERN> 83.28992 117.60985 0.00000 40.16072 33.07566 DYNA EXTERN> -175.76973 -1184.90192 0.00000 -147.04340 0.00000 DYNA PRESS> 0.00000 -112.01431 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 -997.06286 232.78713 -1229.84999 281.93457 DYNA PROP> 21.10501 -995.46457 239.84465 1.59829 355.36201 DYNA INTERN> 81.47545 114.08452 0.00000 40.74523 38.72953 DYNA EXTERN> -181.40470 -1176.42168 0.00000 -147.05834 0.00000 DYNA PRESS> 0.00000 -236.90801 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 -998.01508 249.87365 -1247.88872 302.62849 DYNA PROP> 20.14332 -995.35424 256.00729 2.66084 166.30020 DYNA INTERN> 76.20251 107.73169 0.00000 44.21207 31.60223 DYNA EXTERN> -187.32482 -1175.99650 0.00000 -144.31590 0.00000 DYNA PRESS> 0.00000 -110.86680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948800 1897.60000 -998.01508 249.87365 -1247.88872 302.62849 DYNA PROP> 20.14332 -995.71359 256.00729 2.30149 166.30020 DYNA INTERN> 76.20251 107.73169 0.00000 44.21207 31.60223 DYNA EXTERN> -187.32482 -1175.99650 0.00000 -144.31590 0.00000 DYNA PRESS> 0.00000 -110.86680 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 -997.28960 236.72726 -1234.01686 286.70656 DYNA PROP> 20.73154 -995.38159 243.48019 1.90800 24.38469 DYNA INTERN> 75.15265 113.09720 0.00000 32.23845 35.30719 DYNA EXTERN> -167.68650 -1180.51023 0.00000 -141.61562 0.00000 DYNA PRESS> 0.00000 -16.25646 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 -997.38372 250.03390 -1247.41762 302.82259 DYNA PROP> 20.10013 -995.29704 256.46887 2.08668 136.43886 DYNA INTERN> 64.66170 121.50020 0.00000 42.70355 38.22920 DYNA EXTERN> -199.69417 -1176.52548 0.00000 -138.29263 0.00000 DYNA PRESS> 0.00000 -90.95924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.62123 243.23345 -1240.85467 294.58637 AVER PROP> 20.57006 -995.42050 249.83636 2.20073 248.03385 AVER INTERN> 77.17332 111.75977 0.00000 40.49666 36.16143 AVER EXTERN> -181.96668 -1178.77138 0.00000 -145.70780 0.00000 AVER PRESS> 0.00000 -165.35590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1898.00000 0.38739 9.05324 9.25803 10.96461 FLUC PROP> 0.67725 0.07201 8.84335 0.41545 248.35948 FLUC INTERN> 5.81298 6.83467 0.00000 4.50829 4.14067 FLUC EXTERN> 7.05706 7.01676 0.00000 2.29168 0.00000 FLUC PRESS> 0.00000 165.57298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.01892506E-04 1.01892506E-04 E AT STEP 0 : -995.47150 -995.47150 CORR. COEFFICIENT : 0.40846908 0.40846908 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38372 250.03390 -1247.41762 302.82259 DYNA PROP> 20.10013 -996.38154 256.46887 1.00218 136.43886 DYNA INTERN> 64.66170 121.50020 0.00000 42.70355 38.22920 DYNA EXTERN> -199.69417 -1176.52548 0.00000 -138.29263 0.00000 DYNA PRESS> 0.00000 -90.95924 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 -997.25028 240.75322 -1238.00350 291.58251 DYNA PROP> 20.56593 -995.38067 247.47089 1.86961 31.12874 DYNA INTERN> 73.62905 126.71401 0.00000 35.73658 34.89723 DYNA EXTERN> -175.68479 -1194.63643 0.00000 -138.65914 0.00000 DYNA PRESS> 0.00000 -20.75249 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 -997.99061 240.48120 -1238.47182 291.25306 DYNA PROP> 18.89262 -995.28747 246.28068 2.70314 -38.02239 DYNA INTERN> 74.29109 114.91967 0.00000 43.40466 38.78309 DYNA EXTERN> -179.79114 -1184.80054 0.00000 -145.27865 0.00000 DYNA PRESS> 0.00000 25.34826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.99061 240.48120 -1238.47182 291.25306 DYNA PROP> 18.89262 -995.33078 246.28068 2.65983 -38.02239 DYNA INTERN> 74.29109 114.91967 0.00000 43.40466 38.78309 DYNA EXTERN> -179.79114 -1184.80054 0.00000 -145.27865 0.00000 DYNA PRESS> 0.00000 25.34826 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 -997.64069 245.45591 -1243.09660 297.27806 DYNA PROP> 19.86618 -995.39337 251.63499 2.24732 99.62246 DYNA INTERN> 74.37979 97.38275 0.00000 43.08532 36.32292 DYNA EXTERN> -172.58414 -1172.81931 0.00000 -148.86392 0.00000 DYNA PRESS> 0.00000 -66.41497 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 -997.40968 232.92651 -1230.33620 282.10338 DYNA PROP> 20.38489 -995.40368 239.54445 2.00601 -17.28065 DYNA INTERN> 69.00823 119.37374 0.00000 43.08479 32.75414 DYNA EXTERN> -178.08719 -1166.35172 0.00000 -150.11819 0.00000 DYNA PRESS> 0.00000 11.52044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40968 232.92651 -1230.33620 282.10338 DYNA PROP> 20.38489 -994.95006 239.54445 2.45962 -17.28065 DYNA INTERN> 69.00823 119.37374 0.00000 43.08479 32.75414 DYNA EXTERN> -178.08719 -1166.35172 0.00000 -150.11819 0.00000 DYNA PRESS> 0.00000 11.52044 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 -997.49779 232.40592 -1229.90371 281.47287 DYNA PROP> 20.01273 -995.49206 238.82683 2.00574 23.81259 DYNA INTERN> 70.66628 114.43904 0.00000 40.13828 37.86714 DYNA EXTERN> -174.64194 -1169.78499 0.00000 -148.58752 0.00000 DYNA PRESS> 0.00000 -15.87506 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 -998.34487 257.99632 -1256.34119 312.46607 DYNA PROP> 18.80215 -995.48572 263.63288 2.85916 45.78471 DYNA INTERN> 73.63464 113.23421 0.00000 39.69136 26.59910 DYNA EXTERN> -183.39457 -1178.89559 0.00000 -147.21033 0.00000 DYNA PRESS> 0.00000 -30.52314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03630 OLD TEMPERATURE - 312.4661 NEW TEMPERATURE - 335.5610 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.0989331 VELOCITY : -4.77576089E-14 -1.81207997E-14 -3.91799468E-03 ANGULAR MOMENTUM : -70.892068 25.875830 -1.94246727E-12 KINETIC ENERGY : 2.69954451E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -979.32136 277.01983 -1256.34119 335.50594 DYNA PROP> 18.80215 -977.44274 282.66275 1.87862 48.28807 DYNA INTERN> 73.63464 113.23421 0.00000 39.69136 26.59910 DYNA EXTERN> -183.39457 -1178.89559 0.00000 -147.21033 0.00000 DYNA PRESS> 0.00000 -32.19205 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 -978.23581 262.35686 -1240.59267 317.74724 DYNA PROP> 21.06141 -976.08985 269.22214 2.14596 419.42007 DYNA INTERN> 85.39909 112.69069 0.00000 39.93220 37.32015 DYNA EXTERN> -177.17867 -1188.31295 0.00000 -150.44318 0.00000 DYNA PRESS> 0.00000 -279.61338 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 -978.20214 246.52630 -1224.72844 298.57443 DYNA PROP> 20.44549 -976.02262 253.20729 2.17952 465.81909 DYNA INTERN> 78.22751 120.48071 0.00000 53.26368 33.86444 DYNA EXTERN> -179.10652 -1181.03874 0.00000 -150.41952 0.00000 DYNA PRESS> 0.00000 -310.54606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97013 OLD TEMPERATURE - 298.5744 NEW TEMPERATURE - 281.0045 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -2.1110402 VELOCITY : 1.14983642E-14 5.66430156E-15 -2.79328570E-03 ANGULAR MOMENTUM : 27.406868 4.0842055 -3.99837255E-10 KINETIC ENERGY : 1.37212452E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.72487 232.00357 -1224.72844 280.98557 DYNA PROP> 20.44549 -990.49846 238.68261 2.22641 464.45301 DYNA INTERN> 78.22751 120.48071 0.00000 53.26368 33.86444 DYNA EXTERN> -179.10652 -1181.03874 0.00000 -150.41952 0.00000 DYNA PRESS> 0.00000 -309.63534 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 -992.38923 228.84480 -1221.23402 277.15991 DYNA PROP> 20.92724 -990.75477 235.90805 1.63445 121.67826 DYNA INTERN> 71.62768 123.24035 0.00000 40.16474 37.80714 DYNA EXTERN> -171.60511 -1176.36490 0.00000 -146.10394 0.00000 DYNA PRESS> 0.00000 -81.11884 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 -992.90368 248.49687 -1241.40054 300.96104 DYNA PROP> 19.36375 -990.65012 254.87752 2.25355 47.00297 DYNA INTERN> 66.89094 123.93255 0.00000 44.43651 33.16244 DYNA EXTERN> -178.88730 -1191.08596 0.00000 -139.84971 0.00000 DYNA PRESS> 0.00000 -31.33531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -992.76395 245.28900 -1238.05295 297.07591 AVER PROP> 20.30186 -990.60762 251.75589 2.15632 252.40875 AVER INTERN> 75.33388 115.93380 0.00000 41.53355 35.06528 AVER EXTERN> -178.21368 -1180.81057 0.00000 -146.89520 0.00000 AVER PRESS> 0.00000 -168.27250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1900.00000 7.45773 9.96348 9.16850 12.06703 FLUC PROP> 0.65682 7.49306 9.85380 0.40650 245.39221 FLUC INTERN> 5.69950 7.15035 0.00000 4.45843 3.81846 FLUC EXTERN> 8.23423 8.43262 0.00000 4.02492 0.00000 FLUC PRESS> 0.00000 163.59481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36827806E-02 1.36827806E-02 E AT STEP 0 : -997.45586 -997.45586 CORR. COEFFICIENT : 0.52713796 0.52713796 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.90368 248.49687 -1241.40054 300.96104 DYNA PROP> 19.36375 -990.04212 254.87752 2.86156 47.00297 DYNA INTERN> 66.89094 123.93255 0.00000 44.43651 33.16244 DYNA EXTERN> -178.88730 -1191.08596 0.00000 -139.84971 0.00000 DYNA PRESS> 0.00000 -31.33531 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 -992.90485 243.19225 -1236.09710 294.53648 DYNA PROP> 20.52431 -990.71151 249.62114 2.19335 93.27283 DYNA INTERN> 74.84185 120.75730 0.00000 46.88330 24.97697 DYNA EXTERN> -176.80000 -1183.42826 0.00000 -143.32826 0.00000 DYNA PRESS> 0.00000 -62.18189 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 -992.95480 260.11179 -1253.06659 315.02818 DYNA PROP> 20.95953 -990.84327 266.72387 2.11153 370.09868 DYNA INTERN> 79.50044 101.14912 0.00000 39.37926 35.41207 DYNA EXTERN> -169.82481 -1190.82551 0.00000 -147.85715 0.00000 DYNA PRESS> 0.00000 -246.73245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.95480 260.11179 -1253.06659 315.02818 DYNA PROP> 20.95953 -991.43131 266.72387 1.52350 370.09868 DYNA INTERN> 79.50044 101.14912 0.00000 39.37926 35.41207 DYNA EXTERN> -169.82481 -1190.82551 0.00000 -147.85715 0.00000 DYNA PRESS> 0.00000 -246.73245 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 -993.76620 256.15780 -1249.92400 310.23939 DYNA PROP> 19.86450 -990.74588 262.13933 3.02032 324.56113 DYNA INTERN> 70.56117 108.97409 0.00000 49.52991 36.65103 DYNA EXTERN> -184.79295 -1182.01588 0.00000 -148.83137 0.00000 DYNA PRESS> 0.00000 -216.37409 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 -993.18315 242.62629 -1235.80944 293.85103 DYNA PROP> 21.33190 -990.88658 249.40702 2.29657 223.10238 DYNA INTERN> 79.41861 117.41003 0.00000 42.41692 40.01617 DYNA EXTERN> -175.47735 -1188.69988 0.00000 -150.89393 0.00000 DYNA PRESS> 0.00000 -148.73492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.18315 242.62629 -1235.80944 293.85103 DYNA PROP> 21.33190 -989.95675 249.40702 3.22640 223.10238 DYNA INTERN> 79.41861 117.41003 0.00000 42.41692 40.01617 DYNA EXTERN> -175.47735 -1188.69988 0.00000 -150.89393 0.00000 DYNA PRESS> 0.00000 -148.73492 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 -993.26039 240.94013 -1234.20052 291.80888 DYNA PROP> 20.96213 -990.90428 247.76624 2.35612 803.61451 DYNA INTERN> 80.00108 120.08352 0.00000 43.59654 32.81877 DYNA EXTERN> -179.66887 -1179.70808 0.00000 -151.32349 0.00000 DYNA PRESS> 0.00000 -535.74301 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 -992.68954 246.88043 -1239.56997 299.00333 DYNA PROP> 21.72898 -990.93121 254.22172 1.75833 21.46708 DYNA INTERN> 78.87300 105.20643 0.00000 49.73265 33.40838 DYNA EXTERN> -169.68987 -1183.14751 0.00000 -153.95305 0.00000 DYNA PRESS> 0.00000 -14.31139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.68954 246.88043 -1239.56997 299.00333 DYNA PROP> 21.72898 -990.09295 254.22172 2.59660 21.46708 DYNA INTERN> 78.87300 105.20643 0.00000 49.73265 33.40838 DYNA EXTERN> -169.68987 -1183.14751 0.00000 -153.95305 0.00000 DYNA PRESS> 0.00000 -14.31139 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 -993.04450 246.49230 -1239.53681 298.53326 DYNA PROP> 21.08267 -990.80636 253.29180 2.23814 240.15140 DYNA INTERN> 82.32602 105.94730 0.00000 40.97162 34.42097 DYNA EXTERN> -181.30881 -1169.75522 0.00000 -152.13869 0.00000 DYNA PRESS> 0.00000 -160.10093 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 -992.80246 239.17286 -1231.97533 289.66849 DYNA PROP> 21.00531 -990.81162 246.18135 1.99085 -74.97890 DYNA INTERN> 76.29229 130.56169 0.00000 36.27003 35.54477 DYNA EXTERN> -171.02716 -1191.16647 0.00000 -148.45047 0.00000 DYNA PRESS> 0.00000 49.98593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.80246 239.17286 -1231.97533 289.66849 DYNA PROP> 21.00531 -989.59976 246.18135 3.20270 -74.97890 DYNA INTERN> 76.29229 130.56169 0.00000 36.27003 35.54477 DYNA EXTERN> -171.02716 -1191.16647 0.00000 -148.45047 0.00000 DYNA PRESS> 0.00000 49.98593 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 -993.59401 247.28080 -1240.87482 299.48823 DYNA PROP> 19.34442 -990.66172 253.35005 2.93230 193.00060 DYNA INTERN> 65.07262 115.16077 0.00000 44.10865 31.96473 DYNA EXTERN> -182.83056 -1170.54588 0.00000 -143.80515 0.00000 DYNA PRESS> 0.00000 -128.66707 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 -992.89172 246.09557 -1238.98730 298.05277 DYNA PROP> 20.98151 -990.62730 252.94802 2.26443 -116.73985 DYNA INTERN> 75.38029 103.69082 0.00000 50.64387 27.74260 DYNA EXTERN> -166.41262 -1186.87292 0.00000 -143.15934 0.00000 DYNA PRESS> 0.00000 77.82657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.04117 245.26365 -1238.30482 297.04520 AVER PROP> 20.74268 -990.80539 251.97111 2.23579 246.09618 AVER INTERN> 77.52768 114.26243 0.00000 44.03105 34.42140 AVER EXTERN> -178.04936 -1182.14547 0.00000 -148.35255 0.00000 AVER PRESS> 0.00000 -164.06412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1902.00000 0.37132 8.83676 9.05936 10.70244 FLUC PROP> 0.65892 0.08139 8.64153 0.38899 271.64196 FLUC INTERN> 5.94832 7.11621 0.00000 5.67860 4.38427 FLUC EXTERN> 7.11810 7.72680 0.00000 4.02380 0.00000 FLUC PRESS> 0.00000 181.09464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.64877016E-06 5.64877016E-06 E AT STEP 0 : -990.80822 -990.80822 CORR. COEFFICIENT : 2.00360089E-02 2.00360089E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.89172 246.09557 -1238.98730 298.05277 DYNA PROP> 20.98151 -989.49640 252.94802 3.39533 -116.73985 DYNA INTERN> 75.38029 103.69082 0.00000 50.64387 27.74260 DYNA EXTERN> -166.41262 -1186.87292 0.00000 -143.15934 0.00000 DYNA PRESS> 0.00000 77.82657 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 -992.74264 243.06726 -1235.80990 294.38511 DYNA PROP> 21.51316 -990.79155 250.09727 1.95109 454.99038 DYNA INTERN> 80.83034 115.99904 0.00000 43.99876 39.43976 DYNA EXTERN> -182.52245 -1187.05781 0.00000 -146.49753 0.00000 DYNA PRESS> 0.00000 -303.32692 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 -993.66896 255.61690 -1249.28586 309.58430 DYNA PROP> 20.50987 -990.72675 261.93259 2.94221 -13.42694 DYNA INTERN> 77.82580 103.52254 0.00000 39.89010 33.45388 DYNA EXTERN> -172.59890 -1181.03647 0.00000 -150.34281 0.00000 DYNA PRESS> 0.00000 8.95130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.66896 255.61690 -1249.28586 309.58430 DYNA PROP> 20.50987 -991.16201 261.93259 2.50696 -13.42694 DYNA INTERN> 77.82580 103.52254 0.00000 39.89010 33.45388 DYNA EXTERN> -172.59890 -1181.03647 0.00000 -150.34281 0.00000 DYNA PRESS> 0.00000 8.95130 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 -992.67488 248.02448 -1240.69937 300.38892 DYNA PROP> 22.13673 -990.78042 255.55411 1.89446 63.33887 DYNA INTERN> 80.40541 113.38556 0.00000 32.88142 37.07762 DYNA EXTERN> -176.73315 -1173.78026 0.00000 -153.93596 0.00000 DYNA PRESS> 0.00000 -42.22592 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 -993.77769 245.37348 -1239.15117 297.17822 DYNA PROP> 20.58193 -990.88187 251.71073 2.89583 417.31922 DYNA INTERN> 76.97957 107.93651 0.00000 49.95582 38.51961 DYNA EXTERN> -178.07060 -1177.91362 0.00000 -156.55844 0.00000 DYNA PRESS> 0.00000 -278.21281 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> 951400 1902.80000 -993.77769 245.37348 -1239.15117 297.17822 DYNA PROP> 20.58193 -992.42891 251.71073 1.34879 417.31922 DYNA INTERN> 76.97957 107.93651 0.00000 49.95582 38.51961 DYNA EXTERN> -178.07060 -1177.91362 0.00000 -156.55844 0.00000 DYNA PRESS> 0.00000 -278.21281 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 -993.50254 249.10120 -1242.60374 301.69296 DYNA PROP> 20.80924 -990.89122 255.83344 2.61132 200.49124 DYNA INTERN> 72.18304 117.92881 0.00000 39.86672 36.85395 DYNA EXTERN> -182.38106 -1172.19100 0.00000 -154.86420 0.00000 DYNA PRESS> 0.00000 -133.66083 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 -993.77265 246.00739 -1239.78004 297.94596 DYNA PROP> 20.96584 -990.97078 252.57957 2.80187 551.56180 DYNA INTERN> 80.49189 112.74349 0.00000 40.46954 33.63275 DYNA EXTERN> -182.71395 -1166.11505 0.00000 -158.28870 0.00000 DYNA PRESS> 0.00000 -367.70786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.77265 246.00739 -1239.78004 297.94596 DYNA PROP> 20.96584 -992.33659 252.57957 1.43606 551.56180 DYNA INTERN> 80.49189 112.74349 0.00000 40.46954 33.63275 DYNA EXTERN> -182.71395 -1166.11505 0.00000 -158.28870 0.00000 DYNA PRESS> 0.00000 -367.70786 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 -992.95788 247.26779 -1240.22566 299.47247 DYNA PROP> 21.96752 -990.86265 254.53794 2.09523 556.71090 DYNA INTERN> 84.34351 107.16500 0.00000 41.82751 37.91969 DYNA EXTERN> -180.84123 -1175.34659 0.00000 -155.29354 0.00000 DYNA PRESS> 0.00000 -371.14060 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 -993.21672 250.05028 -1243.26700 302.84242 DYNA PROP> 20.94944 -990.76116 257.06175 2.45556 427.74210 DYNA INTERN> 78.67414 116.95157 0.00000 43.10649 35.11109 DYNA EXTERN> -178.80109 -1188.30335 0.00000 -150.00584 0.00000 DYNA PRESS> 0.00000 -285.16140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.21672 250.05028 -1243.26700 302.84242 DYNA PROP> 20.94944 -993.17612 257.06175 0.04060 427.74210 DYNA INTERN> 78.67414 116.95157 0.00000 43.10649 35.11109 DYNA EXTERN> -178.80109 -1188.30335 0.00000 -150.00584 0.00000 DYNA PRESS> 0.00000 -285.16140 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 -993.29351 251.66652 -1244.96004 304.79989 DYNA PROP> 21.13140 -990.63548 258.54515 2.65804 -27.52729 DYNA INTERN> 85.48372 99.91382 0.00000 47.58314 33.96086 DYNA EXTERN> -166.09256 -1200.40040 0.00000 -145.40861 0.00000 DYNA PRESS> 0.00000 18.35153 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 -992.29406 228.59230 -1220.88636 276.85409 DYNA PROP> 21.83753 -990.83323 236.35826 1.46083 249.09082 DYNA INTERN> 77.66660 129.04438 0.00000 47.99470 35.62877 DYNA EXTERN> -185.04760 -1177.01598 0.00000 -149.15724 0.00000 DYNA PRESS> 0.00000 -166.06054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.13218 247.30638 -1240.43856 299.51921 AVER PROP> 21.17865 -990.80636 254.28668 2.32582 249.80482 AVER INTERN> 79.04132 112.14161 0.00000 41.96901 35.71269 AVER EXTERN> -178.92933 -1178.78196 0.00000 -151.59190 0.00000 AVER PRESS> 0.00000 -166.53655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1904.00000 0.43409 8.36426 8.63404 10.13018 FLUC PROP> 0.70324 0.11635 8.11279 0.46104 232.13291 FLUC INTERN> 6.04759 7.07579 0.00000 4.33661 4.14194 FLUC EXTERN> 6.92532 7.60389 0.00000 4.21817 0.00000 FLUC PRESS> 0.00000 154.75527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.75656637E-06 4.75656637E-06 E AT STEP 0 : -990.80874 -990.80874 CORR. COEFFICIENT : 1.18016321E-02 1.18016321E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -992.29406 228.59230 -1220.88636 276.85409 DYNA PROP> 21.83753 -989.91676 236.35826 2.37730 249.09082 DYNA INTERN> 77.66660 129.04438 0.00000 47.99470 35.62877 DYNA EXTERN> -185.04760 -1177.01598 0.00000 -149.15724 0.00000 DYNA PRESS> 0.00000 -166.06054 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 -993.70406 254.17906 -1247.88312 307.84289 DYNA PROP> 20.28507 -990.73260 260.39051 2.97145 -164.92152 DYNA INTERN> 72.33314 109.75884 0.00000 36.35958 40.23253 DYNA EXTERN> -162.76031 -1198.58857 0.00000 -145.21832 0.00000 DYNA PRESS> 0.00000 109.94768 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 -993.18689 239.51138 -1232.69827 290.07848 DYNA PROP> 20.76613 -990.79654 246.20534 2.39035 281.95705 DYNA INTERN> 77.32090 122.66520 0.00000 41.40440 36.13710 DYNA EXTERN> -190.13465 -1170.31817 0.00000 -149.77305 0.00000 DYNA PRESS> 0.00000 -187.97137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99003 OLD TEMPERATURE - 290.0785 NEW TEMPERATURE - 284.3220 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667916E-02 -1.36533822E-02 -1.6018445 VELOCITY : 2.69684063E-14 -1.09808738E-14 -1.44659060E-02 ANGULAR MOMENTUM : -271.74272 -442.42837 7.13994339E-10 KINETIC ENERGY : 0.36800531 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.83494 233.86333 -1232.69827 283.23798 DYNA PROP> 20.76613 -996.60735 240.55625 2.22759 281.38814 DYNA INTERN> 77.32090 122.66520 0.00000 41.40440 36.13710 DYNA EXTERN> -190.13465 -1170.31817 0.00000 -149.77305 0.00000 DYNA PRESS> 0.00000 -187.59210 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 -998.89044 255.09047 -1253.98091 308.94672 DYNA PROP> 20.48517 -996.60214 261.81642 2.28830 -111.23990 DYNA INTERN> 76.67860 108.59057 0.00000 38.62020 39.98213 DYNA EXTERN> -189.52051 -1175.72451 0.00000 -152.60740 0.00000 DYNA PRESS> 0.00000 74.15993 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 -998.84165 243.45707 -1242.29872 294.85721 DYNA PROP> 21.03839 -996.54289 250.32767 2.29875 296.34291 DYNA INTERN> 81.69745 108.20908 0.00000 44.58935 34.75248 DYNA EXTERN> -174.09270 -1186.34851 0.00000 -151.10589 0.00000 DYNA PRESS> 0.00000 -197.56194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84165 243.45707 -1242.29872 294.85721 DYNA PROP> 21.03839 -998.78523 250.32767 0.05641 296.34291 DYNA INTERN> 81.69745 108.20908 0.00000 44.58935 34.75248 DYNA EXTERN> -174.09270 -1186.34851 0.00000 -151.10589 0.00000 DYNA PRESS> 0.00000 -197.56194 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 -998.62324 231.80777 -1230.43101 280.74844 DYNA PROP> 21.32290 -996.54066 238.87404 2.08258 -148.58616 DYNA INTERN> 74.47208 121.52013 0.00000 39.90717 32.20953 DYNA EXTERN> -159.58270 -1188.20246 0.00000 -150.75476 0.00000 DYNA PRESS> 0.00000 99.05744 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 -998.60215 235.45028 -1234.05243 285.15998 DYNA PROP> 21.46425 -996.53413 242.43596 2.06802 186.17717 DYNA INTERN> 79.28881 102.31256 0.00000 52.45709 37.37851 DYNA EXTERN> -179.36560 -1173.57531 0.00000 -152.54850 0.00000 DYNA PRESS> 0.00000 -124.11811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.60215 235.45028 -1234.05243 285.15998 DYNA PROP> 21.46425 -995.02167 242.43596 3.58048 186.17717 DYNA INTERN> 79.28881 102.31256 0.00000 52.45709 37.37851 DYNA EXTERN> -179.36560 -1173.57531 0.00000 -152.54850 0.00000 DYNA PRESS> 0.00000 -124.11811 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 -998.69206 235.70905 -1234.40112 285.47339 DYNA PROP> 21.48108 -996.46891 242.77449 2.22315 -16.91389 DYNA INTERN> 78.57881 115.35356 0.00000 37.65899 34.34524 DYNA EXTERN> -162.35545 -1190.55842 0.00000 -147.42385 0.00000 DYNA PRESS> 0.00000 11.27593 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 -999.07186 253.30711 -1252.37897 306.78685 DYNA PROP> 20.71229 -996.62633 259.95461 2.44553 180.93515 DYNA INTERN> 69.66016 97.29644 0.00000 44.23204 31.44063 DYNA EXTERN> -163.33851 -1180.59957 0.00000 -151.07015 0.00000 DYNA PRESS> 0.00000 -120.62343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.07186 253.30711 -1252.37897 306.78685 DYNA PROP> 20.71229 -996.31061 259.95461 2.76124 180.93515 DYNA INTERN> 69.66016 97.29644 0.00000 44.23204 31.44063 DYNA EXTERN> -163.33851 -1180.59957 0.00000 -151.07015 0.00000 DYNA PRESS> 0.00000 -120.62343 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 -999.06820 230.92929 -1229.99750 279.68449 DYNA PROP> 20.91656 -996.57611 237.71598 2.49209 325.16516 DYNA INTERN> 73.69165 111.77444 0.00000 41.89989 42.61385 DYNA EXTERN> -166.73750 -1183.35438 0.00000 -149.88546 0.00000 DYNA PRESS> 0.00000 -216.77677 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 -999.17294 245.33332 -1244.50626 297.12959 DYNA PROP> 20.51005 -996.47924 251.87701 2.69370 134.24298 DYNA INTERN> 73.74926 113.00707 0.00000 34.89438 31.91524 DYNA EXTERN> -178.53395 -1168.72316 0.00000 -150.81511 0.00000 DYNA PRESS> 0.00000 -89.49532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.68157 244.67939 -1242.36096 296.33760 AVER PROP> 21.04368 -995.39155 251.54510 2.29002 262.15754 AVER INTERN> 77.09879 110.03164 0.00000 41.50082 36.55944 AVER EXTERN> -177.43398 -1179.87919 0.00000 -150.23848 0.00000 AVER PRESS> 0.00000 -174.77169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1906.00000 2.34360 8.86582 8.68137 10.73763 FLUC PROP> 0.63685 2.30952 8.64152 0.42183 240.40913 FLUC INTERN> 5.72362 7.39035 0.00000 5.25937 4.28219 FLUC EXTERN> 7.47470 7.63181 0.00000 1.98410 0.00000 FLUC PRESS> 0.00000 160.27275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.57424052E-03 -5.57424052E-03 E AT STEP 0 : -992.60165 -992.60165 CORR. COEFFICIENT : -0.69674366 -0.69674366 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.17294 245.33332 -1244.50626 297.12959 DYNA PROP> 20.51005 -995.31137 251.87701 3.86157 134.24298 DYNA INTERN> 73.74926 113.00707 0.00000 34.89438 31.91524 DYNA EXTERN> -178.53395 -1168.72316 0.00000 -150.81511 0.00000 DYNA PRESS> 0.00000 -89.49532 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 -999.42933 245.66143 -1245.09076 297.52697 DYNA PROP> 20.40791 -996.51204 252.32730 2.91729 74.75839 DYNA INTERN> 75.84610 98.27849 0.00000 45.01523 40.34878 DYNA EXTERN> -172.60693 -1182.26589 0.00000 -149.70654 0.00000 DYNA PRESS> 0.00000 -49.83893 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 -998.67912 245.87741 -1244.55652 297.78854 DYNA PROP> 21.79437 -996.45288 253.20256 2.22624 190.69845 DYNA INTERN> 75.25829 114.72685 0.00000 29.57678 41.08197 DYNA EXTERN> -173.96528 -1180.97459 0.00000 -150.26053 0.00000 DYNA PRESS> 0.00000 -127.13230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.67912 245.87741 -1244.55652 297.78854 DYNA PROP> 21.79437 -997.63265 253.20256 1.04647 190.69845 DYNA INTERN> 75.25829 114.72685 0.00000 29.57678 41.08197 DYNA EXTERN> -173.96528 -1180.97459 0.00000 -150.26053 0.00000 DYNA PRESS> 0.00000 -127.13230 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 -999.09918 258.33716 -1257.43635 312.87888 DYNA PROP> 20.85317 -996.38925 265.12733 2.70994 90.18340 DYNA INTERN> 80.35760 100.18029 0.00000 32.56494 41.82011 DYNA EXTERN> -166.79237 -1196.43933 0.00000 -149.12759 0.00000 DYNA PRESS> 0.00000 -60.12227 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 -998.66055 241.35876 -1240.01931 292.31589 DYNA PROP> 21.01183 -996.39675 248.45256 2.26380 409.30949 DYNA INTERN> 89.65270 102.92040 0.00000 42.52085 38.44159 DYNA EXTERN> -176.17375 -1186.18148 0.00000 -151.19962 0.00000 DYNA PRESS> 0.00000 -272.87299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.66055 241.35876 -1240.01931 292.31589 DYNA PROP> 21.01183 -992.89698 248.45256 5.76357 409.30949 DYNA INTERN> 89.65270 102.92040 0.00000 42.52085 38.44159 DYNA EXTERN> -176.17375 -1186.18148 0.00000 -151.19962 0.00000 DYNA PRESS> 0.00000 -272.87299 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 -998.47783 243.51201 -1241.98983 294.92374 DYNA PROP> 21.24463 -996.55943 250.60046 1.91840 110.54950 DYNA INTERN> 75.39140 120.01527 0.00000 36.17366 37.61216 DYNA EXTERN> -167.19112 -1191.69094 0.00000 -152.30027 0.00000 DYNA PRESS> 0.00000 -73.69967 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 -998.26730 230.37346 -1228.64076 279.01130 DYNA PROP> 21.80110 -996.39472 237.74559 1.87258 432.83965 DYNA INTERN> 76.42928 123.92163 0.00000 33.58834 39.26688 DYNA EXTERN> -169.58592 -1182.34555 0.00000 -149.91542 0.00000 DYNA PRESS> 0.00000 -288.55977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.26730 230.37346 -1228.64076 279.01130 DYNA PROP> 21.80110 -995.62859 237.74559 2.63872 432.83965 DYNA INTERN> 76.42928 123.92163 0.00000 33.58834 39.26688 DYNA EXTERN> -169.58592 -1182.34555 0.00000 -149.91542 0.00000 DYNA PRESS> 0.00000 -288.55977 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 -998.74305 250.24655 -1248.98960 303.08012 DYNA PROP> 21.56191 -996.47224 257.18698 2.27081 -139.78165 DYNA INTERN> 86.15155 105.90505 0.00000 39.34569 33.53768 DYNA EXTERN> -173.71878 -1187.82269 0.00000 -152.38810 0.00000 DYNA PRESS> 0.00000 93.18777 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 -999.24455 237.45665 -1236.70119 287.58994 DYNA PROP> 20.83950 -996.49476 244.14587 2.74978 177.07973 DYNA INTERN> 77.55329 115.71112 0.00000 34.79765 38.09868 DYNA EXTERN> -174.36751 -1174.15759 0.00000 -154.33684 0.00000 DYNA PRESS> 0.00000 -118.05316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.24455 237.45665 -1236.70119 287.58994 DYNA PROP> 20.83950 -996.73213 244.14587 2.51241 177.07973 DYNA INTERN> 77.55329 115.71112 0.00000 34.79765 38.09868 DYNA EXTERN> -174.36751 -1174.15759 0.00000 -154.33684 0.00000 DYNA PRESS> 0.00000 -118.05316 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 -999.42908 257.14921 -1256.57829 311.44012 DYNA PROP> 20.64664 -996.47827 263.62399 2.95081 347.43639 DYNA INTERN> 73.98502 99.07576 0.00000 29.27771 35.81982 DYNA EXTERN> -161.49414 -1181.40321 0.00000 -151.83927 0.00000 DYNA PRESS> 0.00000 -231.62426 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 -998.50768 240.31595 -1238.82363 291.05292 DYNA PROP> 21.71324 -996.56987 247.62161 1.93781 -47.84971 DYNA INTERN> 78.38968 104.37557 0.00000 39.39164 33.78707 DYNA EXTERN> -161.70586 -1180.82208 0.00000 -152.23965 0.00000 DYNA PRESS> 0.00000 31.89980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.80715 244.57475 -1243.38190 296.21086 AVER PROP> 21.14019 -996.48433 251.54621 2.32282 253.27906 AVER INTERN> 77.70689 110.02224 0.00000 38.67127 37.79076 AVER EXTERN> -173.70387 -1182.41651 0.00000 -151.45268 0.00000 AVER PRESS> 0.00000 -168.85271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1908.00000 0.43594 9.06197 9.31699 10.97519 FLUC PROP> 0.71814 0.07167 8.82028 0.47666 271.77195 FLUC INTERN> 6.33046 7.36680 0.00000 5.08388 4.38536 FLUC EXTERN> 7.51132 6.23311 0.00000 1.63973 0.00000 FLUC PRESS> 0.00000 181.18130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.92228368E-05 -3.92228368E-05 E AT STEP 0 : -996.46470 -996.46470 CORR. COEFFICIENT : -0.15798133 -0.15798133 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.50768 240.31595 -1238.82363 291.05292 DYNA PROP> 21.71324 -995.95718 247.62161 2.55050 -47.84971 DYNA INTERN> 78.38968 104.37557 0.00000 39.39164 33.78707 DYNA EXTERN> -161.70586 -1180.82208 0.00000 -152.23965 0.00000 DYNA PRESS> 0.00000 31.89980 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 -999.14172 260.66461 -1259.80633 315.69771 DYNA PROP> 20.23861 -996.48357 267.60479 2.65816 326.65793 DYNA INTERN> 70.35871 108.07776 0.00000 38.37583 39.53471 DYNA EXTERN> -185.03814 -1179.03549 0.00000 -152.07972 0.00000 DYNA PRESS> 0.00000 -217.77195 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 -998.68480 245.39301 -1244.07781 297.20188 DYNA PROP> 21.40711 -996.52358 252.64735 2.16122 401.23903 DYNA INTERN> 80.56478 120.10954 0.00000 37.38886 33.19281 DYNA EXTERN> -183.64368 -1178.21910 0.00000 -153.47102 0.00000 DYNA PRESS> 0.00000 -267.49269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68480 245.39301 -1244.07781 297.20188 DYNA PROP> 21.40711 -995.88163 252.64735 2.80318 401.23903 DYNA INTERN> 80.56478 120.10954 0.00000 37.38886 33.19281 DYNA EXTERN> -183.64368 -1178.21910 0.00000 -153.47102 0.00000 DYNA PRESS> 0.00000 -267.49269 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 -999.25406 238.53298 -1237.78704 288.89351 DYNA PROP> 20.93328 -996.50726 245.30454 2.74680 430.90613 DYNA INTERN> 69.06745 123.37044 0.00000 48.08003 34.35341 DYNA EXTERN> -170.35852 -1187.31189 0.00000 -154.98797 0.00000 DYNA PRESS> 0.00000 -287.27076 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 -998.22750 235.08845 -1233.31595 284.72175 DYNA PROP> 22.31170 -996.57597 242.73234 1.65153 362.68514 DYNA INTERN> 83.52611 119.72657 0.00000 36.52592 38.03563 DYNA EXTERN> -177.35561 -1181.14948 0.00000 -152.62509 0.00000 DYNA PRESS> 0.00000 -241.79009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22750 235.08845 -1233.31595 284.72175 DYNA PROP> 22.31170 -997.38337 242.73234 0.84413 362.68514 DYNA INTERN> 83.52611 119.72657 0.00000 36.52592 38.03563 DYNA EXTERN> -177.35561 -1181.14948 0.00000 -152.62509 0.00000 DYNA PRESS> 0.00000 -241.79009 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 -998.55163 242.41393 -1240.96556 293.59384 DYNA PROP> 22.16373 -996.41290 249.72364 2.13872 -49.32759 DYNA INTERN> 89.05686 101.72140 0.00000 34.39361 37.31099 DYNA EXTERN> -173.10984 -1175.15322 0.00000 -155.18537 0.00000 DYNA PRESS> 0.00000 32.88506 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 -997.95863 243.31637 -1241.27501 294.68681 DYNA PROP> 22.66360 -996.39531 251.19801 1.56332 56.52768 DYNA INTERN> 87.45879 108.71784 0.00000 41.47586 32.65476 DYNA EXTERN> -175.05373 -1185.56767 0.00000 -150.96085 0.00000 DYNA PRESS> 0.00000 -37.68512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.95863 243.31637 -1241.27501 294.68681 DYNA PROP> 22.66360 -995.50516 251.19801 2.45347 56.52768 DYNA INTERN> 87.45879 108.71784 0.00000 41.47586 32.65476 DYNA EXTERN> -175.05373 -1185.56767 0.00000 -150.96085 0.00000 DYNA PRESS> 0.00000 -37.68512 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 -999.29038 243.12932 -1242.41970 294.46026 DYNA PROP> 20.38792 -996.28154 249.77784 3.00884 374.17086 DYNA INTERN> 78.26232 116.04123 0.00000 42.71091 30.80501 DYNA EXTERN> -175.47897 -1181.37161 0.00000 -153.38858 0.00000 DYNA PRESS> 0.00000 -249.44724 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 -998.62240 246.62057 -1245.24297 298.68860 DYNA PROP> 21.92285 -996.44639 254.04147 2.17602 286.39154 DYNA INTERN> 82.64625 110.33537 0.00000 31.39809 39.06656 DYNA EXTERN> -183.37368 -1173.40375 0.00000 -151.91181 0.00000 DYNA PRESS> 0.00000 -190.92769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62240 246.62057 -1245.24297 298.68860 DYNA PROP> 21.92285 -997.94515 254.04147 0.67726 286.39154 DYNA INTERN> 82.64625 110.33537 0.00000 31.39809 39.06656 DYNA EXTERN> -183.37368 -1173.40375 0.00000 -151.91181 0.00000 DYNA PRESS> 0.00000 -190.92769 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 -998.81245 248.99348 -1247.80593 301.56250 DYNA PROP> 22.27479 -996.36790 256.40041 2.44454 620.21582 DYNA INTERN> 82.65786 115.42280 0.00000 34.28732 39.48570 DYNA EXTERN> -180.49429 -1189.70948 0.00000 -149.45584 0.00000 DYNA PRESS> 0.00000 -413.47721 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 -998.18939 231.20133 -1229.39072 280.01397 DYNA PROP> 23.13267 -996.32112 239.22250 1.86827 627.16848 DYNA INTERN> 98.99641 105.51227 0.00000 44.03094 38.43080 DYNA EXTERN> -176.13056 -1195.46754 0.00000 -144.76305 0.00000 DYNA PRESS> 0.00000 -418.11232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.82272 243.95771 -1242.78043 295.46354 AVER PROP> 21.47033 -996.42493 251.14984 2.39779 242.91449 AVER INTERN> 80.00087 111.21264 0.00000 39.00361 35.58813 AVER EXTERN> -175.82427 -1180.77980 0.00000 -151.98161 0.00000 AVER PRESS> 0.00000 -161.94299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1910.00000 0.42769 9.20260 9.45470 11.14551 FLUC PROP> 0.71680 0.09277 8.97875 0.46727 251.92134 FLUC INTERN> 6.30775 7.02821 0.00000 4.70941 4.55590 FLUC EXTERN> 6.45084 6.53973 0.00000 2.48605 0.00000 FLUC PRESS> 0.00000 167.94756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.27604962E-04 2.27604962E-04 E AT STEP 0 : -996.53885 -996.53885 CORR. COEFFICIENT : 0.70826435 0.70826435 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18939 231.20133 -1229.39072 280.01397 DYNA PROP> 23.13267 -993.14207 239.22250 5.04732 627.16848 DYNA INTERN> 98.99641 105.51227 0.00000 44.03094 38.43080 DYNA EXTERN> -176.13056 -1195.46754 0.00000 -144.76305 0.00000 DYNA PRESS> 0.00000 -418.11232 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 -999.32122 252.30069 -1251.62192 305.56795 DYNA PROP> 21.13008 -996.25414 259.18353 3.06708 53.72146 DYNA INTERN> 75.32938 108.71083 0.00000 38.90412 33.57496 DYNA EXTERN> -182.80488 -1177.48517 0.00000 -147.85116 0.00000 DYNA PRESS> 0.00000 -35.81431 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 -998.70717 240.93019 -1239.63737 291.79684 DYNA PROP> 22.31240 -996.29949 248.45594 2.40768 314.33506 DYNA INTERN> 97.77955 102.43680 0.00000 44.40587 32.68401 DYNA EXTERN> -182.82581 -1186.94787 0.00000 -147.16991 0.00000 DYNA PRESS> 0.00000 -209.55671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.70717 240.93019 -1239.63737 291.79684 DYNA PROP> 22.31240 -995.70998 248.45594 2.99720 314.33506 DYNA INTERN> 97.77955 102.43680 0.00000 44.40587 32.68401 DYNA EXTERN> -182.82581 -1186.94787 0.00000 -147.16991 0.00000 DYNA PRESS> 0.00000 -209.55671 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 -998.71394 242.47647 -1241.19042 293.66958 DYNA PROP> 21.95153 -996.37630 249.80992 2.33764 -286.60181 DYNA INTERN> 80.57533 103.11477 0.00000 44.37582 36.31489 DYNA EXTERN> -159.14259 -1199.09981 0.00000 -147.32883 0.00000 DYNA PRESS> 0.00000 191.06787 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 -998.44143 234.84251 -1233.28393 284.42389 DYNA PROP> 22.20273 -996.39521 242.43494 2.04622 682.99619 DYNA INTERN> 90.26970 108.92837 0.00000 44.58930 39.54394 DYNA EXTERN> -185.46074 -1180.69283 0.00000 -150.46167 0.00000 DYNA PRESS> 0.00000 -455.33079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44143 234.84251 -1233.28393 284.42389 DYNA PROP> 22.20273 -995.38134 242.43494 3.06008 682.99619 DYNA INTERN> 90.26970 108.92837 0.00000 44.58930 39.54394 DYNA EXTERN> -185.46074 -1180.69283 0.00000 -150.46167 0.00000 DYNA PRESS> 0.00000 -455.33079 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 -999.28173 250.57127 -1249.85300 303.47341 DYNA PROP> 20.20464 -996.45791 257.31317 2.82381 412.87695 DYNA INTERN> 70.38028 120.42599 0.00000 46.54564 35.96162 DYNA EXTERN> -188.95218 -1180.60623 0.00000 -153.60812 0.00000 DYNA PRESS> 0.00000 -275.25130 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 -999.08194 244.23864 -1243.32057 295.80379 DYNA PROP> 20.42328 -996.51676 250.92312 2.56517 379.74556 DYNA INTERN> 75.81166 109.82199 0.00000 44.77734 37.12693 DYNA EXTERN> -181.86377 -1174.91728 0.00000 -154.07744 0.00000 DYNA PRESS> 0.00000 -253.16371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08194 244.23864 -1243.32057 295.80379 DYNA PROP> 20.42328 -998.12152 250.92312 0.96041 379.74556 DYNA INTERN> 75.81166 109.82199 0.00000 44.77734 37.12693 DYNA EXTERN> -181.86377 -1174.91728 0.00000 -154.07744 0.00000 DYNA PRESS> 0.00000 -253.16371 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 -998.40477 244.57848 -1242.98325 296.21538 DYNA PROP> 21.57629 -996.36415 251.97972 2.04061 -88.66690 DYNA INTERN> 83.81383 112.63536 0.00000 33.20031 34.42622 DYNA EXTERN> -179.14525 -1180.76003 0.00000 -147.15369 0.00000 DYNA PRESS> 0.00000 59.11127 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 -998.31243 238.74890 -1237.06134 289.15502 DYNA PROP> 21.49248 -996.40489 246.21318 1.90754 727.33940 DYNA INTERN> 87.49255 108.56085 0.00000 42.12013 37.73794 DYNA EXTERN> -185.30227 -1178.66206 0.00000 -149.00847 0.00000 DYNA PRESS> 0.00000 -484.89293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.31243 238.74890 -1237.06134 289.15502 DYNA PROP> 21.49248 -996.12138 246.21318 2.19105 727.33940 DYNA INTERN> 87.49255 108.56085 0.00000 42.12013 37.73794 DYNA EXTERN> -185.30227 -1178.66206 0.00000 -149.00847 0.00000 DYNA PRESS> 0.00000 -484.89293 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 -998.81377 255.30740 -1254.12117 309.20945 DYNA PROP> 21.28487 -996.35070 262.27687 2.46308 349.50946 DYNA INTERN> 81.02329 102.31975 0.00000 45.86301 32.55454 DYNA EXTERN> -169.89668 -1198.09159 0.00000 -147.89348 0.00000 DYNA PRESS> 0.00000 -233.00631 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 -999.52797 254.08722 -1253.61519 307.73167 DYNA PROP> 19.95272 -996.26719 260.15513 3.26078 -187.70701 DYNA INTERN> 69.56937 114.56672 0.00000 36.60848 29.74034 DYNA EXTERN> -172.76945 -1181.71171 0.00000 -149.61894 0.00000 DYNA PRESS> 0.00000 125.13800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.77000 244.05570 -1242.82570 295.58223 AVER PROP> 21.42769 -996.36927 251.25757 2.40073 247.25590 AVER INTERN> 80.31282 110.44935 0.00000 40.76947 35.82886 AVER EXTERN> -179.31271 -1181.60866 0.00000 -149.26483 0.00000 AVER PRESS> 0.00000 -164.83727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1912.00000 0.39374 8.68963 8.92404 10.52424 FLUC PROP> 0.69610 0.08456 8.43598 0.42872 286.03559 FLUC INTERN> 6.36356 6.99782 0.00000 4.73957 4.05865 FLUC EXTERN> 7.24365 6.99685 0.00000 2.44741 0.00000 FLUC PRESS> 0.00000 190.69039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01703437E-04 -1.01703437E-04 E AT STEP 0 : -996.31837 -996.31837 CORR. COEFFICIENT : -0.34719478 -0.34719478 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.52797 254.08722 -1253.61519 307.73167 DYNA PROP> 19.95272 -998.11649 260.15513 1.41147 -187.70701 DYNA INTERN> 69.56937 114.56672 0.00000 36.60848 29.74034 DYNA EXTERN> -172.76945 -1181.71171 0.00000 -149.61894 0.00000 DYNA PRESS> 0.00000 125.13800 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 -998.47241 240.07269 -1238.54510 290.75830 DYNA PROP> 20.96874 -996.33296 247.05555 2.13944 297.17618 DYNA INTERN> 76.45638 115.46602 0.00000 40.77503 33.30239 DYNA EXTERN> -179.47365 -1172.50260 0.00000 -152.56867 0.00000 DYNA PRESS> 0.00000 -198.11745 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 -998.84221 237.81702 -1236.65923 288.02640 DYNA PROP> 20.24443 -996.33824 244.19960 2.50397 619.05849 DYNA INTERN> 81.62210 104.73632 0.00000 41.24191 43.94374 DYNA EXTERN> -178.13884 -1178.41420 0.00000 -151.65026 0.00000 DYNA PRESS> 0.00000 -412.70566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.84221 237.81702 -1236.65923 288.02640 DYNA PROP> 20.24443 -994.48385 244.19960 4.35836 619.05849 DYNA INTERN> 81.62210 104.73632 0.00000 41.24191 43.94374 DYNA EXTERN> -178.13884 -1178.41420 0.00000 -151.65026 0.00000 DYNA PRESS> 0.00000 -412.70566 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 -998.65150 241.46366 -1240.11516 292.44293 DYNA PROP> 21.18919 -996.56592 248.41262 2.08559 493.14801 DYNA INTERN> 84.91735 115.87273 0.00000 41.06084 34.75296 DYNA EXTERN> -183.41773 -1181.31872 0.00000 -151.98258 0.00000 DYNA PRESS> 0.00000 -328.76534 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 -998.97555 244.98445 -1243.96000 296.70706 DYNA PROP> 20.31405 -996.47005 251.55666 2.50551 125.03020 DYNA INTERN> 71.46825 118.55761 0.00000 48.07363 36.49609 DYNA EXTERN> -176.64343 -1191.23599 0.00000 -150.67616 0.00000 DYNA PRESS> 0.00000 -83.35346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.97555 244.98445 -1243.96000 296.70706 DYNA PROP> 20.31405 -994.37710 251.55666 4.59845 125.03020 DYNA INTERN> 71.46825 118.55761 0.00000 48.07363 36.49609 DYNA EXTERN> -176.64343 -1191.23599 0.00000 -150.67616 0.00000 DYNA PRESS> 0.00000 -83.35346 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 -999.45882 247.03129 -1246.49011 299.18604 DYNA PROP> 20.23261 -996.43922 253.32764 3.01961 133.50627 DYNA INTERN> 73.35418 107.17962 0.00000 43.92163 39.15119 DYNA EXTERN> -177.52511 -1180.87426 0.00000 -151.69737 0.00000 DYNA PRESS> 0.00000 -89.00418 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 -999.34664 255.13490 -1254.48153 309.00053 DYNA PROP> 20.61423 -996.38049 261.49747 2.96614 -86.23332 DYNA INTERN> 83.07502 104.02096 0.00000 37.33265 28.79923 DYNA EXTERN> -167.08568 -1192.86351 0.00000 -147.76021 0.00000 DYNA PRESS> 0.00000 57.48888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.34664 255.13490 -1254.48153 309.00053 DYNA PROP> 20.61423 -995.78387 261.49747 3.56277 -86.23332 DYNA INTERN> 83.07502 104.02096 0.00000 37.33265 28.79923 DYNA EXTERN> -167.08568 -1192.86351 0.00000 -147.76021 0.00000 DYNA PRESS> 0.00000 57.48888 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 -998.13721 237.82924 -1235.96645 288.04120 DYNA PROP> 22.14038 -996.39579 245.23137 1.74142 484.22485 DYNA INTERN> 84.48760 111.47074 0.00000 44.47289 43.13063 DYNA EXTERN> -185.05672 -1188.76190 0.00000 -145.70968 0.00000 DYNA PRESS> 0.00000 -322.81657 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 -998.95726 239.63163 -1238.58889 290.22412 DYNA PROP> 20.79013 -996.24294 246.12353 2.71431 -92.00816 DYNA INTERN> 75.30873 112.17443 0.00000 46.79444 42.07561 DYNA EXTERN> -174.79244 -1194.79295 0.00000 -145.35671 0.00000 DYNA PRESS> 0.00000 61.33877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95726 239.63163 -1238.58889 290.22412 DYNA PROP> 20.79013 -995.96526 246.12353 2.99200 -92.00816 DYNA INTERN> 75.30873 112.17443 0.00000 46.79444 42.07561 DYNA EXTERN> -174.79244 -1194.79295 0.00000 -145.35671 0.00000 DYNA PRESS> 0.00000 61.33877 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 -998.34365 238.83212 -1237.17578 289.25582 DYNA PROP> 22.08633 -996.39913 246.17658 1.94452 409.26386 DYNA INTERN> 86.05594 115.35754 0.00000 46.67997 39.71103 DYNA EXTERN> -190.10310 -1185.72174 0.00000 -149.15541 0.00000 DYNA PRESS> 0.00000 -272.84257 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 -998.72524 252.92189 -1251.64713 306.32030 DYNA PROP> 21.01329 -996.42105 260.00511 2.30419 548.05757 DYNA INTERN> 81.56865 115.39552 0.00000 38.31158 31.23799 DYNA EXTERN> -187.95112 -1176.89762 0.00000 -153.31212 0.00000 DYNA PRESS> 0.00000 -365.37172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70760 244.83650 -1243.54410 296.52787 AVER PROP> 21.02723 -996.42426 251.68760 2.28335 254.65330 AVER INTERN> 79.74925 110.92748 0.00000 42.22166 35.02296 AVER EXTERN> -178.11366 -1183.70938 0.00000 -149.64240 0.00000 AVER PRESS> 0.00000 -169.76887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1914.00000 0.42444 9.12817 9.39484 11.05536 FLUC PROP> 0.71908 0.09330 8.88693 0.45733 297.60790 FLUC INTERN> 6.56066 6.73919 0.00000 4.57708 4.40251 FLUC EXTERN> 7.36983 6.10885 0.00000 2.48905 0.00000 FLUC PRESS> 0.00000 198.40527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.86336955E-05 -1.86336955E-05 E AT STEP 0 : -996.41493 -996.41493 CORR. COEFFICIENT : -5.76513547E-02 -5.76513547E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.72524 252.92189 -1251.64713 306.32030 DYNA PROP> 21.01329 -996.22629 260.00511 2.49895 548.05757 DYNA INTERN> 81.56865 115.39552 0.00000 38.31158 31.23799 DYNA EXTERN> -187.95112 -1176.89762 0.00000 -153.31212 0.00000 DYNA PRESS> 0.00000 -365.37172 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 -1000.19448 267.58963 -1267.78410 324.08478 DYNA PROP> 19.24608 -996.31058 273.42249 3.88389 301.69752 DYNA INTERN> 66.99922 105.17730 0.00000 30.82628 34.72010 DYNA EXTERN> -170.61021 -1183.12344 0.00000 -151.77334 0.00000 DYNA PRESS> 0.00000 -201.13168 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 -998.25384 238.33070 -1236.58454 288.64853 DYNA PROP> 22.46793 -996.34526 246.06685 1.90857 675.89583 DYNA INTERN> 90.13620 108.14972 0.00000 40.25523 35.96229 DYNA EXTERN> -191.07845 -1172.02972 0.00000 -147.97980 0.00000 DYNA PRESS> 0.00000 -450.59722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25384 238.33070 -1236.58454 288.64853 DYNA PROP> 22.46793 -994.43707 246.06685 3.81677 675.89583 DYNA INTERN> 90.13620 108.14972 0.00000 40.25523 35.96229 DYNA EXTERN> -191.07845 -1172.02972 0.00000 -147.97980 0.00000 DYNA PRESS> 0.00000 -450.59722 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 -999.09530 247.06296 -1246.15826 299.22440 DYNA PROP> 20.88044 -996.24988 254.01862 2.84542 435.02534 DYNA INTERN> 74.91754 112.00305 0.00000 43.23116 36.73358 DYNA EXTERN> -172.42119 -1190.86217 0.00000 -149.76021 0.00000 DYNA PRESS> 0.00000 -290.01689 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 -998.58539 247.97838 -1246.56377 300.33309 DYNA PROP> 22.13537 -996.30917 255.32724 2.27622 321.07535 DYNA INTERN> 88.75523 104.15020 0.00000 46.85332 29.18163 DYNA EXTERN> -188.52512 -1175.24527 0.00000 -151.73376 0.00000 DYNA PRESS> 0.00000 -214.05023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58539 247.97838 -1246.56377 300.33309 DYNA PROP> 22.13537 -996.56075 255.32724 2.02464 321.07535 DYNA INTERN> 88.75523 104.15020 0.00000 46.85332 29.18163 DYNA EXTERN> -188.52512 -1175.24527 0.00000 -151.73376 0.00000 DYNA PRESS> 0.00000 -214.05023 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 -998.19185 245.52293 -1243.71478 297.35922 DYNA PROP> 22.06807 -996.31286 252.96896 1.87899 195.42868 DYNA INTERN> 88.67157 110.14437 0.00000 39.35226 31.58157 DYNA EXTERN> -183.07437 -1180.91949 0.00000 -149.47069 0.00000 DYNA PRESS> 0.00000 -130.28579 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 -999.30891 247.85310 -1247.16201 300.18136 DYNA PROP> 20.14351 -996.24419 254.26558 3.06472 4.32236 DYNA INTERN> 75.10891 117.32949 0.00000 35.48549 29.22364 DYNA EXTERN> -178.47543 -1175.14473 0.00000 -150.68939 0.00000 DYNA PRESS> 0.00000 -2.88157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.30891 247.85310 -1247.16201 300.18136 DYNA PROP> 20.14351 -997.47618 254.26558 1.83272 4.32236 DYNA INTERN> 75.10891 117.32949 0.00000 35.48549 29.22364 DYNA EXTERN> -178.47543 -1175.14473 0.00000 -150.68939 0.00000 DYNA PRESS> 0.00000 -2.88157 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 -998.92805 254.57400 -1253.50204 308.32121 DYNA PROP> 21.57302 -996.32813 261.49012 2.59992 66.42305 DYNA INTERN> 80.18351 112.76972 0.00000 37.18692 24.47654 DYNA EXTERN> -182.44545 -1176.19064 0.00000 -149.48264 0.00000 DYNA PRESS> 0.00000 -44.28204 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 -998.70967 251.37478 -1250.08445 304.44656 DYNA PROP> 21.52672 -996.32796 258.43951 2.38171 162.46029 DYNA INTERN> 82.14937 106.16795 0.00000 46.27252 31.37411 DYNA EXTERN> -188.14181 -1178.09618 0.00000 -149.81042 0.00000 DYNA PRESS> 0.00000 -108.30686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.70967 251.37478 -1250.08445 304.44656 DYNA PROP> 21.52672 -996.28082 258.43951 2.42885 162.46029 DYNA INTERN> 82.14937 106.16795 0.00000 46.27252 31.37411 DYNA EXTERN> -188.14181 -1178.09618 0.00000 -149.81042 0.00000 DYNA PRESS> 0.00000 -108.30686 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 -998.62820 231.57788 -1230.20609 280.47002 DYNA PROP> 22.28962 -996.44398 239.10798 2.18422 -9.77086 DYNA INTERN> 85.94611 121.21388 0.00000 32.34054 28.30709 DYNA EXTERN> -177.89933 -1168.51965 0.00000 -151.59473 0.00000 DYNA PRESS> 0.00000 6.51390 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 -999.03820 250.12479 -1249.16299 302.93265 DYNA PROP> 21.75995 -996.35963 257.18490 2.67857 -54.46421 DYNA INTERN> 82.07261 109.98678 0.00000 35.23338 35.56765 DYNA EXTERN> -177.02367 -1180.96261 0.00000 -154.03713 0.00000 DYNA PRESS> 0.00000 36.30947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.72121 244.50062 -1243.22183 296.12108 AVER PROP> 21.51447 -996.33835 251.64947 2.38286 248.08055 AVER INTERN> 82.32950 114.99920 0.00000 38.56420 32.69026 AVER EXTERN> -178.98325 -1182.17062 0.00000 -150.65111 0.00000 AVER PRESS> 0.00000 -165.38703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1916.00000 0.45833 9.09712 9.38391 11.01776 FLUC PROP> 0.72483 0.07955 8.81244 0.49777 240.53265 FLUC INTERN> 6.31482 8.44887 0.00000 4.17320 3.95237 FLUC EXTERN> 7.13118 7.51141 0.00000 1.58631 0.00000 FLUC PRESS> 0.00000 160.35510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.91799364E-06 -9.91799364E-06 E AT STEP 0 : -996.33338 -996.33338 CORR. COEFFICIENT : -3.59887832E-02 -3.59887832E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03820 250.12479 -1249.16299 302.93265 DYNA PROP> 21.75995 -997.16537 257.18490 1.87283 -54.46421 DYNA INTERN> 82.07261 109.98678 0.00000 35.23338 35.56765 DYNA EXTERN> -177.02367 -1180.96261 0.00000 -154.03713 0.00000 DYNA PRESS> 0.00000 36.30947 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 -999.05096 257.09245 -1256.14341 311.37138 DYNA PROP> 21.03755 -996.43805 264.07874 2.61291 253.29852 DYNA INTERN> 74.67141 102.04765 0.00000 45.63310 27.62498 DYNA EXTERN> -179.18535 -1172.27359 0.00000 -154.66161 0.00000 DYNA PRESS> 0.00000 -168.86568 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 -997.90947 234.20980 -1232.11927 283.65760 DYNA PROP> 23.57804 -996.51121 242.36850 1.39826 392.27761 DYNA INTERN> 87.99313 110.48985 0.00000 44.21580 40.38148 DYNA EXTERN> -181.42826 -1182.26055 0.00000 -151.51072 0.00000 DYNA PRESS> 0.00000 -261.51841 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> 958200 1916.40000 -997.90947 234.20980 -1232.11927 283.65760 DYNA PROP> 23.57804 -994.32910 242.36850 3.58037 392.27761 DYNA INTERN> 87.99313 110.48985 0.00000 44.21580 40.38148 DYNA EXTERN> -181.42826 -1182.26055 0.00000 -151.51072 0.00000 DYNA PRESS> 0.00000 -261.51841 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 -999.30526 267.22713 -1266.53240 323.64575 DYNA PROP> 20.35144 -996.31513 274.03896 2.99013 -166.77448 DYNA INTERN> 70.31592 109.68782 0.00000 33.02275 31.54451 DYNA EXTERN> -176.33420 -1187.55784 0.00000 -147.21136 0.00000 DYNA PRESS> 0.00000 111.18299 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 -998.68531 248.56081 -1247.24612 301.03848 DYNA PROP> 21.80961 -996.26890 255.77787 2.41642 258.10478 DYNA INTERN> 80.64886 111.28429 0.00000 36.29381 29.24034 DYNA EXTERN> -178.81924 -1177.02190 0.00000 -148.87227 0.00000 DYNA PRESS> 0.00000 -172.06985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68531 248.56081 -1247.24612 301.03848 DYNA PROP> 21.80961 -993.26014 255.77787 5.42518 258.10478 DYNA INTERN> 80.64886 111.28429 0.00000 36.29381 29.24034 DYNA EXTERN> -178.81924 -1177.02190 0.00000 -148.87227 0.00000 DYNA PRESS> 0.00000 -172.06985 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 -998.76065 241.55163 -1240.31228 292.54948 DYNA PROP> 21.04624 -996.23279 248.45194 2.52786 420.16251 DYNA INTERN> 75.64699 113.41539 0.00000 37.52591 40.83461 DYNA EXTERN> -172.67317 -1184.80532 0.00000 -150.25670 0.00000 DYNA PRESS> 0.00000 -280.10834 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 -999.06210 244.55677 -1243.61888 296.18909 DYNA PROP> 21.00135 -996.31411 251.36157 2.74799 265.84054 DYNA INTERN> 73.88010 114.38802 0.00000 34.89789 36.29615 DYNA EXTERN> -170.60218 -1176.96022 0.00000 -155.51864 0.00000 DYNA PRESS> 0.00000 -177.22702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.06210 244.55677 -1243.61888 296.18909 DYNA PROP> 21.00135 -996.70477 251.36157 2.35734 265.84054 DYNA INTERN> 73.88010 114.38802 0.00000 34.89789 36.29615 DYNA EXTERN> -170.60218 -1176.96022 0.00000 -155.51864 0.00000 DYNA PRESS> 0.00000 -177.22702 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 -998.75894 233.85626 -1232.61520 283.22942 DYNA PROP> 21.60411 -996.37730 241.08212 2.38164 66.68785 DYNA INTERN> 77.68022 121.72939 0.00000 31.42509 44.50437 DYNA EXTERN> -166.66677 -1187.78494 0.00000 -153.50255 0.00000 DYNA PRESS> 0.00000 -44.45857 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 -999.03342 251.50465 -1250.53807 304.60385 DYNA PROP> 20.79542 -996.40676 258.43965 2.62666 481.63256 DYNA INTERN> 80.60559 103.04358 0.00000 38.64345 38.99010 DYNA EXTERN> -172.21355 -1183.81474 0.00000 -155.79250 0.00000 DYNA PRESS> 0.00000 -321.08837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03342 251.50465 -1250.53807 304.60385 DYNA PROP> 20.79542 -995.12054 258.43965 3.91288 481.63256 DYNA INTERN> 80.60559 103.04358 0.00000 38.64345 38.99010 DYNA EXTERN> -172.21355 -1183.81474 0.00000 -155.79250 0.00000 DYNA PRESS> 0.00000 -321.08837 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 -997.79480 227.01172 -1224.80652 274.93981 DYNA PROP> 22.91048 -996.50961 235.10055 1.28519 304.08575 DYNA INTERN> 84.50788 137.16392 0.00000 35.69975 36.39305 DYNA EXTERN> -178.75283 -1182.32716 0.00000 -157.49114 0.00000 DYNA PRESS> 0.00000 -202.72383 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 -998.70504 251.35377 -1250.05881 304.42111 DYNA PROP> 21.42058 -996.42590 258.47792 2.27914 -44.24069 DYNA INTERN> 74.51132 111.14541 0.00000 43.74804 39.34708 DYNA EXTERN> -185.45453 -1177.88363 0.00000 -155.47249 0.00000 DYNA PRESS> 0.00000 29.49379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.76845 244.87412 -1243.64257 296.57344 AVER PROP> 21.53639 -996.37184 252.06280 2.39661 257.91951 AVER INTERN> 80.95269 113.94947 0.00000 39.53518 35.18191 AVER EXTERN> -177.62663 -1182.82352 0.00000 -152.81167 0.00000 AVER PRESS> 0.00000 -171.94634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1918.00000 0.37776 8.95509 9.18089 10.84574 FLUC PROP> 0.63141 0.07301 8.74728 0.40487 235.88584 FLUC INTERN> 6.10358 7.88014 0.00000 5.08130 3.94389 FLUC EXTERN> 8.15581 6.88091 0.00000 3.02664 0.00000 FLUC PRESS> 0.00000 157.25723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.11610240E-05 -6.11610240E-05 E AT STEP 0 : -996.34123 -996.34123 CORR. COEFFICIENT : -0.24180919 -0.24180919 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.70504 251.35377 -1250.05881 304.42111 DYNA PROP> 21.42058 -995.27308 258.47792 3.43196 -44.24069 DYNA INTERN> 74.51132 111.14541 0.00000 43.74804 39.34708 DYNA EXTERN> -185.45453 -1177.88363 0.00000 -155.47249 0.00000 DYNA PRESS> 0.00000 29.49379 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 -999.16124 254.02532 -1253.18656 307.65669 DYNA PROP> 20.95670 -996.34256 260.73111 2.81868 314.26776 DYNA INTERN> 77.81676 95.84459 0.00000 40.30125 37.41057 DYNA EXTERN> -173.82208 -1176.07102 0.00000 -154.66662 0.00000 DYNA PRESS> 0.00000 -209.51184 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 -999.14168 251.34780 -1250.48948 304.41387 DYNA PROP> 20.94233 -996.30045 258.09865 2.84124 814.33116 DYNA INTERN> 76.35373 105.28152 0.00000 42.87265 43.20582 DYNA EXTERN> -187.09573 -1180.47248 0.00000 -150.63499 0.00000 DYNA PRESS> 0.00000 -542.88744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14168 251.34780 -1250.48948 304.41387 DYNA PROP> 20.94233 -998.27676 258.09865 0.86493 814.33116 DYNA INTERN> 76.35373 105.28152 0.00000 42.87265 43.20582 DYNA EXTERN> -187.09573 -1180.47248 0.00000 -150.63499 0.00000 DYNA PRESS> 0.00000 -542.88744 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 -998.19932 239.31964 -1237.51896 289.84626 DYNA PROP> 21.27770 -996.28943 246.90184 1.90989 228.59725 DYNA INTERN> 79.07984 120.48495 0.00000 46.96735 35.18044 DYNA EXTERN> -183.52410 -1193.79960 0.00000 -141.90784 0.00000 DYNA PRESS> 0.00000 -152.39817 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 -998.89425 260.92709 -1259.82135 316.01561 DYNA PROP> 20.41818 -996.15563 267.79963 2.73862 750.75804 DYNA INTERN> 74.39346 110.48484 0.00000 43.27798 41.58299 DYNA EXTERN> -192.40044 -1193.61223 0.00000 -143.54796 0.00000 DYNA PRESS> 0.00000 -500.50536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.89425 260.92709 -1259.82135 316.01561 DYNA PROP> 20.41818 -996.61702 267.79963 2.27723 750.75804 DYNA INTERN> 74.39346 110.48484 0.00000 43.27798 41.58299 DYNA EXTERN> -192.40044 -1193.61223 0.00000 -143.54796 0.00000 DYNA PRESS> 0.00000 -500.50536 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 -998.39103 243.46494 -1241.85597 294.86674 DYNA PROP> 22.17328 -996.23542 250.85388 2.15561 167.56060 DYNA INTERN> 78.93594 111.23608 0.00000 51.10058 28.79503 DYNA EXTERN> -181.15019 -1182.70974 0.00000 -148.06367 0.00000 DYNA PRESS> 0.00000 -111.70706 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 -998.99408 248.78393 -1247.77801 301.30871 DYNA PROP> 20.94831 -996.13574 255.68417 2.85834 100.70539 DYNA INTERN> 69.62059 108.58775 0.00000 60.23419 37.34020 DYNA EXTERN> -191.55506 -1182.94870 0.00000 -149.05697 0.00000 DYNA PRESS> 0.00000 -67.13692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99408 248.78393 -1247.77801 301.30871 DYNA PROP> 20.94831 -995.05425 255.68417 3.93983 100.70539 DYNA INTERN> 69.62059 108.58775 0.00000 60.23419 37.34020 DYNA EXTERN> -191.55506 -1182.94870 0.00000 -149.05697 0.00000 DYNA PRESS> 0.00000 -67.13692 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 -998.69314 253.17815 -1251.87128 306.63066 DYNA PROP> 21.52484 -996.24897 260.32217 2.44417 182.18337 DYNA INTERN> 75.67413 115.11987 0.00000 45.69074 31.73717 DYNA EXTERN> -183.82793 -1189.77935 0.00000 -146.48591 0.00000 DYNA PRESS> 0.00000 -121.45558 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 -998.58632 235.14255 -1233.72887 284.78728 DYNA PROP> 21.62027 -996.38867 242.48671 2.19766 217.84015 DYNA INTERN> 84.27863 115.20153 0.00000 48.98574 36.03447 DYNA EXTERN> -189.54630 -1179.62729 0.00000 -149.05565 0.00000 DYNA PRESS> 0.00000 -145.22676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58632 235.14255 -1233.72887 284.78728 DYNA PROP> 21.62027 -996.74041 242.48671 1.84591 217.84015 DYNA INTERN> 84.27863 115.20153 0.00000 48.98574 36.03447 DYNA EXTERN> -189.54630 -1179.62729 0.00000 -149.05565 0.00000 DYNA PRESS> 0.00000 -145.22676 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 -999.85696 259.18960 -1259.04655 313.91128 DYNA PROP> 19.92557 -996.28049 265.34741 3.57646 350.48283 DYNA INTERN> 70.07144 113.65655 0.00000 44.23049 33.10265 DYNA EXTERN> -190.94176 -1179.97398 0.00000 -149.19193 0.00000 DYNA PRESS> 0.00000 -233.65522 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 -998.23513 241.40213 -1239.63726 292.36842 DYNA PROP> 22.64482 -996.30234 249.09452 1.93278 637.82873 DYNA INTERN> 89.00824 109.53556 0.00000 33.35449 35.23874 DYNA EXTERN> -185.22320 -1177.08111 0.00000 -144.46998 0.00000 DYNA PRESS> 0.00000 -425.21915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.66847 243.16661 -1241.83508 294.50543 AVER PROP> 21.54223 -996.27511 250.34810 2.39336 253.43542 AVER INTERN> 80.97352 110.10804 0.00000 42.57934 36.00399 AVER EXTERN> -183.26640 -1179.99349 0.00000 -148.24009 0.00000 AVER PRESS> 0.00000 -168.95695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1920.00000 0.41105 8.90765 9.14329 10.78829 FLUC PROP> 0.66621 0.08881 8.66218 0.44235 263.58719 FLUC INTERN> 5.99293 7.02490 0.00000 5.42917 4.06415 FLUC EXTERN> 6.18840 7.98975 0.00000 3.79218 0.00000 FLUC PRESS> 0.00000 175.72479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.03754927E-05 -1.03754927E-05 E AT STEP 0 : -996.26991 -996.26991 CORR. COEFFICIENT : -3.37253711E-02 -3.37253711E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.23513 241.40213 -1239.63726 292.36842 DYNA PROP> 22.64482 -994.97931 249.09452 3.25582 637.82873 DYNA INTERN> 89.00824 109.53556 0.00000 33.35449 35.23874 DYNA EXTERN> -185.22320 -1177.08111 0.00000 -144.46998 0.00000 DYNA PRESS> 0.00000 -425.21915 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 -999.03015 256.80642 -1255.83657 311.02496 DYNA PROP> 20.59177 -996.15830 263.54395 2.87185 550.78359 DYNA INTERN> 82.60067 108.59179 0.00000 38.93655 36.08477 DYNA EXTERN> -189.58782 -1189.24619 0.00000 -143.21633 0.00000 DYNA PRESS> 0.00000 -367.18906 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 -998.36129 239.09204 -1237.45332 289.57060 DYNA PROP> 21.90028 -996.21374 246.48786 2.14755 713.45681 DYNA INTERN> 85.91076 104.63823 0.00000 43.65147 40.34148 DYNA EXTERN> -193.11788 -1175.46717 0.00000 -143.41022 0.00000 DYNA PRESS> 0.00000 -475.63787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.36129 239.09204 -1237.45332 289.57060 DYNA PROP> 21.90028 -998.58333 246.48786 -0.22204 713.45681 DYNA INTERN> 85.91076 104.63823 0.00000 43.65147 40.34148 DYNA EXTERN> -193.11788 -1175.46717 0.00000 -143.41022 0.00000 DYNA PRESS> 0.00000 -475.63787 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 -998.07538 229.61226 -1227.68763 278.08939 DYNA PROP> 22.55911 -996.25876 237.40441 1.81662 -528.48645 DYNA INTERN> 82.88780 111.15277 0.00000 40.02931 40.29752 DYNA EXTERN> -187.15522 -1172.69636 0.00000 -142.20345 0.00000 DYNA PRESS> 0.00000 352.32430 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 -998.88414 244.53608 -1243.42022 296.16402 DYNA PROP> 21.25437 -996.24285 251.61092 2.64129 148.88859 DYNA INTERN> 80.06580 122.37025 0.00000 37.80201 34.77707 DYNA EXTERN> -185.40940 -1187.24852 0.00000 -145.77743 0.00000 DYNA PRESS> 0.00000 -99.25906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.88414 244.53608 -1243.42022 296.16402 DYNA PROP> 21.25437 -995.98114 251.61092 2.90300 148.88859 DYNA INTERN> 80.06580 122.37025 0.00000 37.80201 34.77707 DYNA EXTERN> -185.40940 -1187.24852 0.00000 -145.77743 0.00000 DYNA PRESS> 0.00000 -99.25906 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 -997.87664 235.34096 -1233.21760 285.02758 DYNA PROP> 22.84480 -996.45475 243.44620 1.42189 9.53611 DYNA INTERN> 94.21728 114.87476 0.00000 42.89326 31.82468 DYNA EXTERN> -189.12110 -1179.39338 0.00000 -148.51310 0.00000 DYNA PRESS> 0.00000 -6.35741 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 -999.39566 261.27934 -1260.67500 316.44222 DYNA PROP> 20.79690 -996.30012 268.00004 3.09554 -95.88346 DYNA INTERN> 73.92499 113.33403 0.00000 35.43372 32.24226 DYNA EXTERN> -176.70037 -1184.60970 0.00000 -154.29993 0.00000 DYNA PRESS> 0.00000 63.92230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.39566 261.27934 -1260.67500 316.44222 DYNA PROP> 20.79690 -997.36427 268.00004 2.03139 -95.88346 DYNA INTERN> 73.92499 113.33403 0.00000 35.43372 32.24226 DYNA EXTERN> -176.70037 -1184.60970 0.00000 -154.29993 0.00000 DYNA PRESS> 0.00000 63.92230 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 -998.73322 241.00484 -1239.73806 291.88726 DYNA PROP> 21.68027 -996.39269 248.57881 2.34052 -198.92280 DYNA INTERN> 79.74586 115.70705 0.00000 44.99064 29.58333 DYNA EXTERN> -171.28138 -1183.23345 0.00000 -155.25012 0.00000 DYNA PRESS> 0.00000 132.61520 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 -999.32738 241.60715 -1240.93453 292.61673 DYNA PROP> 20.97607 -996.23459 248.34059 3.09279 339.66782 DYNA INTERN> 78.30093 111.20156 0.00000 45.45940 31.28418 DYNA EXTERN> -170.66938 -1180.88139 0.00000 -155.62984 0.00000 DYNA PRESS> 0.00000 -226.44521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.32738 241.60715 -1240.93453 292.61673 DYNA PROP> 20.97607 -996.99365 248.34059 2.33373 339.66782 DYNA INTERN> 78.30093 111.20156 0.00000 45.45940 31.28418 DYNA EXTERN> -170.66938 -1180.88139 0.00000 -155.62984 0.00000 DYNA PRESS> 0.00000 -226.44521 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 -998.87759 247.91898 -1246.79657 300.26115 DYNA PROP> 21.50173 -996.29194 254.98265 2.58565 826.41469 DYNA INTERN> 82.22001 111.92741 0.00000 41.78617 29.31431 DYNA EXTERN> -183.96169 -1170.62542 0.00000 -157.45736 0.00000 DYNA PRESS> 0.00000 -550.94313 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 -998.60514 236.11181 -1234.71695 285.96117 DYNA PROP> 21.27759 -996.30902 243.18809 2.29612 757.06706 DYNA INTERN> 91.06049 108.75361 0.00000 47.75612 35.02122 DYNA EXTERN> -184.37739 -1174.67917 0.00000 -158.25182 0.00000 DYNA PRESS> 0.00000 -504.71137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.70302 243.49774 -1242.20076 294.90647 AVER PROP> 21.69537 -996.28831 250.74205 2.41471 248.97356 AVER INTERN> 83.40195 110.42663 0.00000 41.30211 35.29139 AVER EXTERN> -182.54763 -1180.40794 0.00000 -149.66726 0.00000 AVER PRESS> 0.00000 -165.98237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1922.00000 0.39274 9.03893 9.27005 10.94729 FLUC PROP> 0.65558 0.07515 8.80991 0.42089 312.40300 FLUC INTERN> 6.84347 7.01811 0.00000 4.05797 4.20714 FLUC EXTERN> 8.80003 6.93604 0.00000 5.63843 0.00000 FLUC PRESS> 0.00000 208.26867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27305803E-04 -1.27305803E-04 E AT STEP 0 : -996.22459 -996.22459 CORR. COEFFICIENT : -0.48899073 -0.48899073 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.60514 236.11181 -1234.71695 285.96117 DYNA PROP> 21.27759 -996.72775 243.18809 1.87739 757.06706 DYNA INTERN> 91.06049 108.75361 0.00000 47.75612 35.02122 DYNA EXTERN> -184.37739 -1174.67917 0.00000 -158.25182 0.00000 DYNA PRESS> 0.00000 -504.71137 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 -998.33432 229.91377 -1228.24809 278.45457 DYNA PROP> 22.41530 -996.33240 237.58929 2.00192 281.71080 DYNA INTERN> 85.87189 113.99081 0.00000 34.55848 41.87199 DYNA EXTERN> -171.09460 -1179.62965 0.00000 -153.81701 0.00000 DYNA PRESS> 0.00000 -187.80720 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 -998.17480 251.84524 -1250.02004 305.01634 DYNA PROP> 22.51293 -996.41894 259.68862 1.75587 217.95561 DYNA INTERN> 83.19385 109.90073 0.00000 25.03197 38.29465 DYNA EXTERN> -168.61556 -1187.08232 0.00000 -150.74336 0.00000 DYNA PRESS> 0.00000 -145.30374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.17480 251.84524 -1250.02004 305.01634 DYNA PROP> 22.51293 -995.89591 259.68862 2.27889 217.95561 DYNA INTERN> 83.19385 109.90073 0.00000 25.03197 38.29465 DYNA EXTERN> -168.61556 -1187.08232 0.00000 -150.74336 0.00000 DYNA PRESS> 0.00000 -145.30374 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 -998.30951 238.47968 -1236.78919 288.82896 DYNA PROP> 22.23285 -996.25100 246.14209 2.05851 -94.60178 DYNA INTERN> 79.06531 111.83489 0.00000 43.63221 39.42001 DYNA EXTERN> -186.53997 -1177.94576 0.00000 -146.25589 0.00000 DYNA PRESS> 0.00000 63.06785 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 -999.02227 248.79989 -1247.82217 301.32804 DYNA PROP> 21.70119 -996.34436 255.97523 2.67792 427.42786 DYNA INTERN> 83.19983 105.72633 0.00000 45.50205 39.95905 DYNA EXTERN> -183.43515 -1192.46393 0.00000 -146.31034 0.00000 DYNA PRESS> 0.00000 -284.95191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.02227 248.79989 -1247.82217 301.32804 DYNA PROP> 21.70119 -994.73297 255.97523 4.28931 427.42786 DYNA INTERN> 83.19983 105.72633 0.00000 45.50205 39.95905 DYNA EXTERN> -183.43515 -1192.46393 0.00000 -146.31034 0.00000 DYNA PRESS> 0.00000 -284.95191 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 -997.84164 236.47563 -1234.31728 286.40181 DYNA PROP> 23.63668 -996.46407 244.80231 1.37757 84.46485 DYNA INTERN> 85.85234 114.06175 0.00000 34.90154 44.42742 DYNA EXTERN> -179.14165 -1185.09034 0.00000 -149.32834 0.00000 DYNA PRESS> 0.00000 -56.30990 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 -998.92292 248.06484 -1246.98776 300.43780 DYNA PROP> 22.10703 -996.40149 255.44649 2.52143 662.10092 DYNA INTERN> 83.98174 103.83346 0.00000 42.00544 33.98559 DYNA EXTERN> -180.28808 -1177.74476 0.00000 -152.76114 0.00000 DYNA PRESS> 0.00000 -441.40062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.92292 248.06484 -1246.98776 300.43780 DYNA PROP> 22.10703 -996.30773 255.44649 2.61519 662.10092 DYNA INTERN> 83.98174 103.83346 0.00000 42.00544 33.98559 DYNA EXTERN> -180.28808 -1177.74476 0.00000 -152.76114 0.00000 DYNA PRESS> 0.00000 -441.40062 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 -998.83170 235.50695 -1234.33866 285.22862 DYNA PROP> 22.50452 -996.48127 243.04446 2.35043 519.66673 DYNA INTERN> 86.73916 107.38021 0.00000 41.32887 40.01252 DYNA EXTERN> -180.22057 -1171.96166 0.00000 -157.61718 0.00000 DYNA PRESS> 0.00000 -346.44449 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 -999.20504 249.07739 -1248.28243 301.66413 DYNA PROP> 21.84806 -996.51177 256.22517 2.69327 384.49968 DYNA INTERN> 80.64936 104.75838 0.00000 41.85384 35.14230 DYNA EXTERN> -181.92273 -1173.85360 0.00000 -154.90998 0.00000 DYNA PRESS> 0.00000 -256.33312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.20504 249.07739 -1248.28243 301.66413 DYNA PROP> 21.84806 -1000.51054 256.22517 -1.30551 384.49968 DYNA INTERN> 80.64936 104.75838 0.00000 41.85384 35.14230 DYNA EXTERN> -181.92273 -1173.85360 0.00000 -154.90998 0.00000 DYNA PRESS> 0.00000 -256.33312 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 -998.85625 251.83084 -1250.68709 304.99890 DYNA PROP> 21.57422 -996.18639 259.10549 2.66986 359.21672 DYNA INTERN> 78.52297 109.40873 0.00000 47.51657 36.48921 DYNA EXTERN> -180.76935 -1192.67290 0.00000 -149.18231 0.00000 DYNA PRESS> 0.00000 -239.47781 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 -998.18852 232.40937 -1230.59790 281.47706 DYNA PROP> 22.53976 -995.95880 240.15190 2.22972 342.07313 DYNA INTERN> 89.99830 116.33621 0.00000 35.57169 42.76029 DYNA EXTERN> -187.20382 -1183.65663 0.00000 -144.40393 0.00000 DYNA PRESS> 0.00000 -228.04875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.77562 243.22491 -1242.00054 294.57604 AVER PROP> 21.96216 -996.32646 250.57508 2.44916 261.54199 AVER INTERN> 83.42105 107.36863 0.00000 41.25062 36.94549 AVER EXTERN> -178.73952 -1181.08290 0.00000 -151.16391 0.00000 AVER PRESS> 0.00000 -174.36133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1924.00000 0.43852 8.63096 8.91762 10.45318 FLUC PROP> 0.69424 0.13077 8.35788 0.46087 246.82824 FLUC INTERN> 6.25931 6.81112 0.00000 5.55472 4.03051 FLUC EXTERN> 6.37136 6.19850 0.00000 3.92186 0.00000 FLUC PRESS> 0.00000 164.55216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.75945120E-05 7.75945120E-05 E AT STEP 0 : -996.36530 -996.36530 CORR. COEFFICIENT : 0.17129371 0.17129371 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18852 232.40937 -1230.59790 281.47706 DYNA PROP> 22.53976 -997.69131 240.15190 0.49721 342.07313 DYNA INTERN> 89.99830 116.33621 0.00000 35.57169 42.76029 DYNA EXTERN> -187.20382 -1183.65663 0.00000 -144.40393 0.00000 DYNA PRESS> 0.00000 -228.04875 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 -999.05068 254.37917 -1253.42984 308.08525 DYNA PROP> 20.83110 -995.81110 261.22509 3.23957 74.02258 DYNA INTERN> 82.55864 104.76687 0.00000 46.10418 34.22684 DYNA EXTERN> -175.95128 -1199.81423 0.00000 -145.32086 0.00000 DYNA PRESS> 0.00000 -49.34839 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 -999.03735 253.11666 -1252.15400 306.55619 DYNA PROP> 21.62293 -996.11993 260.22991 2.91742 403.08072 DYNA INTERN> 78.06699 103.91286 0.00000 47.85067 37.76455 DYNA EXTERN> -190.04706 -1176.78864 0.00000 -152.91338 0.00000 DYNA PRESS> 0.00000 -268.72048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962200 1924.40000 -999.03735 253.11666 -1252.15400 306.55619 DYNA PROP> 21.62293 -995.78359 260.22991 3.25375 403.08072 DYNA INTERN> 78.06699 103.91286 0.00000 47.85067 37.76455 DYNA EXTERN> -190.04706 -1176.78864 0.00000 -152.91338 0.00000 DYNA PRESS> 0.00000 -268.72048 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 -998.54081 236.55326 -1235.09406 286.49582 DYNA PROP> 21.78470 -996.13022 243.86720 2.41059 382.76596 DYNA INTERN> 87.85083 104.73644 0.00000 41.71966 40.32275 DYNA EXTERN> -178.83919 -1176.85954 0.00000 -154.02503 0.00000 DYNA PRESS> 0.00000 -255.17731 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 -998.35975 237.54759 -1235.90734 287.70009 DYNA PROP> 22.17678 -996.35597 245.19988 2.00377 313.58442 DYNA INTERN> 94.71145 105.21242 0.00000 40.46664 32.55758 DYNA EXTERN> -175.30126 -1179.42925 0.00000 -154.12492 0.00000 DYNA PRESS> 0.00000 -209.05628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35975 237.54759 -1235.90734 287.70009 DYNA PROP> 22.17678 -997.40853 245.19988 0.95121 313.58442 DYNA INTERN> 94.71145 105.21242 0.00000 40.46664 32.55758 DYNA EXTERN> -175.30126 -1179.42925 0.00000 -154.12492 0.00000 DYNA PRESS> 0.00000 -209.05628 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 -998.52186 252.84480 -1251.36665 306.22693 DYNA PROP> 21.71276 -996.26329 260.19124 2.25857 12.67019 DYNA INTERN> 81.01591 101.21033 0.00000 36.15970 33.04856 DYNA EXTERN> -169.08600 -1183.98990 0.00000 -149.72526 0.00000 DYNA PRESS> 0.00000 -8.44679 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 -998.74925 237.63477 -1236.38402 287.80567 DYNA PROP> 21.31272 -996.20069 244.72862 2.54855 250.75722 DYNA INTERN> 78.98232 113.28660 0.00000 47.19778 38.58066 DYNA EXTERN> -178.46265 -1185.34499 0.00000 -150.62374 0.00000 DYNA PRESS> 0.00000 -167.17148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74925 237.63477 -1236.38402 287.80567 DYNA PROP> 21.31272 -995.31493 244.72862 3.43432 250.75722 DYNA INTERN> 78.98232 113.28660 0.00000 47.19778 38.58066 DYNA EXTERN> -178.46265 -1185.34499 0.00000 -150.62374 0.00000 DYNA PRESS> 0.00000 -167.17148 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 -998.51847 245.74673 -1244.26519 297.63027 DYNA PROP> 21.45086 -996.28672 252.87654 2.23175 403.50959 DYNA INTERN> 77.73298 117.34472 0.00000 35.24418 34.22499 DYNA EXTERN> -183.33680 -1173.69407 0.00000 -151.78120 0.00000 DYNA PRESS> 0.00000 -269.00639 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 -998.73181 248.41547 -1247.14729 300.86246 DYNA PROP> 21.21456 -996.24134 255.20827 2.49048 626.99971 DYNA INTERN> 89.31992 107.76860 0.00000 35.94846 31.45658 DYNA EXTERN> -192.83177 -1167.61609 0.00000 -151.19299 0.00000 DYNA PRESS> 0.00000 -417.99981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.73181 248.41547 -1247.14729 300.86246 DYNA PROP> 21.21456 -995.71895 255.20827 3.01286 626.99971 DYNA INTERN> 89.31992 107.76860 0.00000 35.94846 31.45658 DYNA EXTERN> -192.83177 -1167.61609 0.00000 -151.19299 0.00000 DYNA PRESS> 0.00000 -417.99981 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 -997.61980 245.63465 -1243.25445 297.49453 DYNA PROP> 22.08150 -996.21308 253.19885 1.40671 15.99775 DYNA INTERN> 80.97782 109.27773 0.00000 37.30313 38.57155 DYNA EXTERN> -184.71871 -1176.88800 0.00000 -147.77797 0.00000 DYNA PRESS> 0.00000 -10.66517 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 -999.25271 254.61945 -1253.87216 308.37626 DYNA PROP> 19.53333 -996.06919 260.65123 3.18352 68.05301 DYNA INTERN> 69.13603 100.39997 0.00000 41.09774 34.48450 DYNA EXTERN> -169.96025 -1181.05692 0.00000 -147.97322 0.00000 DYNA PRESS> 0.00000 -45.36867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.56297 244.14989 -1242.71286 295.69631 AVER PROP> 21.56853 -996.16297 251.34465 2.40000 241.16309 AVER INTERN> 81.88715 108.09833 0.00000 40.72544 35.97457 AVER EXTERN> -180.86507 -1178.46818 0.00000 -150.06508 0.00000 AVER PRESS> 0.00000 -160.77539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1926.00000 0.42905 8.12979 8.40729 9.84620 FLUC PROP> 0.75490 0.13902 7.86731 0.45913 249.91756 FLUC INTERN> 6.86533 6.78436 0.00000 4.40131 4.03781 FLUC EXTERN> 7.71794 8.38963 0.00000 2.96167 0.00000 FLUC PRESS> 0.00000 166.61171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.50096505E-04 -2.50096505E-04 E AT STEP 0 : -996.03780 -996.03780 CORR. COEFFICIENT : -0.51931379 -0.51931379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.25271 254.61945 -1253.87216 308.37626 DYNA PROP> 19.53333 -996.84991 260.65123 2.40279 68.05301 DYNA INTERN> 69.13603 100.39997 0.00000 41.09774 34.48450 DYNA EXTERN> -169.96025 -1181.05692 0.00000 -147.97322 0.00000 DYNA PRESS> 0.00000 -45.36867 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 -998.56790 239.31500 -1237.88290 289.84064 DYNA PROP> 21.71249 -996.19684 246.18827 2.37107 508.98672 DYNA INTERN> 88.53508 104.90699 0.00000 39.36800 48.46125 DYNA EXTERN> -186.16789 -1184.61270 0.00000 -148.37363 0.00000 DYNA PRESS> 0.00000 -339.32448 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 -998.96694 248.20661 -1247.17355 300.60950 DYNA PROP> 20.07689 -996.15644 254.45027 2.81051 -46.48286 DYNA INTERN> 65.42594 131.35285 0.00000 42.22182 29.09167 DYNA EXTERN> -185.84577 -1180.05171 0.00000 -149.36836 0.00000 DYNA PRESS> 0.00000 30.98857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.96694 248.20661 -1247.17355 300.60950 DYNA PROP> 20.07689 -997.09134 254.45027 1.87561 -46.48286 DYNA INTERN> 65.42594 131.35285 0.00000 42.22182 29.09167 DYNA EXTERN> -185.84577 -1180.05171 0.00000 -149.36836 0.00000 DYNA PRESS> 0.00000 30.98857 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 -998.59268 255.51559 -1254.10827 309.46159 DYNA PROP> 21.07077 -996.22918 262.20124 2.36350 -165.54080 DYNA INTERN> 79.64294 88.90375 0.00000 41.86468 32.82891 DYNA EXTERN> -170.16803 -1179.32487 0.00000 -147.85565 0.00000 DYNA PRESS> 0.00000 110.36053 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 -998.13231 238.16891 -1236.30122 288.45258 DYNA PROP> 21.66617 -996.26579 245.47467 1.86652 362.44677 DYNA INTERN> 83.73586 109.76386 0.00000 40.41182 37.64214 DYNA EXTERN> -163.30332 -1194.43091 0.00000 -150.12067 0.00000 DYNA PRESS> 0.00000 -241.63118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13231 238.16891 -1236.30122 288.45258 DYNA PROP> 21.66617 -995.87496 245.47467 2.25735 362.44677 DYNA INTERN> 83.73586 109.76386 0.00000 40.41182 37.64214 DYNA EXTERN> -163.30332 -1194.43091 0.00000 -150.12067 0.00000 DYNA PRESS> 0.00000 -241.63118 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 -998.61032 251.37337 -1249.98370 304.44485 DYNA PROP> 20.89562 -996.41201 258.31608 2.19831 259.30479 DYNA INTERN> 77.86735 112.63634 0.00000 37.07012 35.88932 DYNA EXTERN> -172.00662 -1193.52106 0.00000 -147.91914 0.00000 DYNA PRESS> 0.00000 -172.86986 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 -999.26112 244.59217 -1243.85329 296.23195 DYNA PROP> 20.62084 -996.40160 251.05166 2.85952 -104.08097 DYNA INTERN> 75.32960 119.52315 0.00000 37.33843 38.92943 DYNA EXTERN> -180.80651 -1184.55960 0.00000 -149.60780 0.00000 DYNA PRESS> 0.00000 69.38732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26112 244.59217 -1243.85329 296.23195 DYNA PROP> 20.62084 -997.29948 251.05166 1.96164 -104.08097 DYNA INTERN> 75.32960 119.52315 0.00000 37.33843 38.92943 DYNA EXTERN> -180.80651 -1184.55960 0.00000 -149.60780 0.00000 DYNA PRESS> 0.00000 69.38732 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 -998.55103 240.94358 -1239.49460 291.81305 DYNA PROP> 21.26162 -996.43380 247.92252 2.11723 600.31936 DYNA INTERN> 87.69213 106.59572 0.00000 34.68473 35.04262 DYNA EXTERN> -166.21946 -1184.76906 0.00000 -152.52130 0.00000 DYNA PRESS> 0.00000 -400.21290 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 -998.83420 231.47957 -1230.31377 280.35095 DYNA PROP> 20.69899 -996.39622 238.15110 2.43798 458.00643 DYNA INTERN> 80.59081 101.00549 0.00000 37.38407 41.07541 DYNA EXTERN> -171.80039 -1167.39261 0.00000 -151.17656 0.00000 DYNA PRESS> 0.00000 -305.33762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.83420 231.47957 -1230.31377 280.35095 DYNA PROP> 20.69899 -997.61083 238.15110 1.22337 458.00643 DYNA INTERN> 80.59081 101.00549 0.00000 37.38407 41.07541 DYNA EXTERN> -171.80039 -1167.39261 0.00000 -151.17656 0.00000 DYNA PRESS> 0.00000 -305.33762 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 -998.46084 244.21455 -1242.67539 295.77462 DYNA PROP> 21.06106 -996.31059 251.20730 2.15025 371.29413 DYNA INTERN> 75.54626 96.71289 0.00000 39.82167 38.98610 DYNA EXTERN> -166.29200 -1180.33434 0.00000 -147.11597 0.00000 DYNA PRESS> 0.00000 -247.52942 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 -998.28814 249.42887 -1247.71701 302.08982 DYNA PROP> 21.15680 -996.27520 256.49469 2.01294 173.20928 DYNA INTERN> 73.56954 116.12917 0.00000 28.14410 34.46190 DYNA EXTERN> -168.84691 -1186.63896 0.00000 -144.53585 0.00000 DYNA PRESS> 0.00000 -115.47286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.57535 244.18711 -1242.76246 295.74138 AVER PROP> 21.03459 -996.28996 251.04797 2.28539 261.59329 AVER INTERN> 79.33373 109.03185 0.00000 40.49394 35.84497 AVER EXTERN> -174.63087 -1183.74620 0.00000 -149.08987 0.00000 AVER PRESS> 0.00000 -174.39553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1928.00000 0.35845 9.00233 9.19529 10.90296 FLUC PROP> 0.59601 0.10723 8.81364 0.37302 244.57517 FLUC INTERN> 6.19408 7.74457 0.00000 4.41706 4.33602 FLUC EXTERN> 7.96026 5.80097 0.00000 1.82208 0.00000 FLUC PRESS> 0.00000 163.05012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.42608666E-04 -2.42608666E-04 E AT STEP 0 : -996.16853 -996.16853 CORR. COEFFICIENT : -0.65311315 -0.65311315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.28814 249.42887 -1247.71701 302.08982 DYNA PROP> 21.15680 -998.23072 256.49469 0.05741 173.20928 DYNA INTERN> 73.56954 116.12917 0.00000 28.14410 34.46190 DYNA EXTERN> -168.84691 -1186.63896 0.00000 -144.53585 0.00000 DYNA PRESS> 0.00000 -115.47286 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 -998.07407 232.23960 -1230.31367 281.27144 DYNA PROP> 21.90749 -996.17873 239.61951 1.89534 -345.98538 DYNA INTERN> 84.96915 113.83679 0.00000 36.49081 34.26368 DYNA EXTERN> -167.60293 -1187.26979 0.00000 -145.00137 0.00000 DYNA PRESS> 0.00000 230.65692 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 -998.12492 245.15715 -1243.28208 296.91622 DYNA PROP> 21.63983 -996.20271 252.64206 1.92221 262.08482 DYNA INTERN> 81.56653 107.49904 0.00000 35.40489 36.06751 DYNA EXTERN> -184.65617 -1172.44573 0.00000 -146.71815 0.00000 DYNA PRESS> 0.00000 -174.72321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12492 245.15715 -1243.28208 296.91622 DYNA PROP> 21.63983 -995.63748 252.64206 2.48745 262.08482 DYNA INTERN> 81.56653 107.49904 0.00000 35.40489 36.06751 DYNA EXTERN> -184.65617 -1172.44573 0.00000 -146.71815 0.00000 DYNA PRESS> 0.00000 -174.72321 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 -998.63927 240.93484 -1239.57411 291.80247 DYNA PROP> 20.80839 -996.17464 247.77517 2.46463 513.47639 DYNA INTERN> 80.07871 114.66160 0.00000 42.94658 37.19330 DYNA EXTERN> -179.71294 -1187.74497 0.00000 -146.99640 0.00000 DYNA PRESS> 0.00000 -342.31760 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 -998.13612 222.31469 -1220.45081 269.25112 DYNA PROP> 21.22827 -996.27955 229.57856 1.85657 563.53363 DYNA INTERN> 82.80960 113.39548 0.00000 47.98125 36.29139 DYNA EXTERN> -175.32392 -1178.80897 0.00000 -146.79564 0.00000 DYNA PRESS> 0.00000 -375.68909 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> 964400 1928.80000 -998.13612 222.31469 -1220.45081 269.25112 DYNA PROP> 21.22827 -995.43773 229.57856 2.69839 563.53363 DYNA INTERN> 82.80960 113.39548 0.00000 47.98125 36.29139 DYNA EXTERN> -175.32392 -1178.80897 0.00000 -146.79564 0.00000 DYNA PRESS> 0.00000 -375.68909 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 -998.05453 234.03718 -1232.09171 283.44853 DYNA PROP> 22.26269 -996.32510 241.53941 1.72943 642.85887 DYNA INTERN> 86.12967 100.99387 0.00000 39.72652 42.91420 DYNA EXTERN> -171.59971 -1181.82649 0.00000 -148.42977 0.00000 DYNA PRESS> 0.00000 -428.57258 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 -999.26454 265.09467 -1264.35921 321.06307 DYNA PROP> 20.03110 -996.18028 271.47244 3.08426 118.91624 DYNA INTERN> 68.93588 107.41134 0.00000 30.11559 39.08362 DYNA EXTERN> -176.67005 -1186.09120 0.00000 -147.14439 0.00000 DYNA PRESS> 0.00000 -79.27750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.26454 265.09467 -1264.35921 321.06307 DYNA PROP> 20.03110 -996.40635 271.47244 2.85819 118.91624 DYNA INTERN> 68.93588 107.41134 0.00000 30.11559 39.08362 DYNA EXTERN> -176.67005 -1186.09120 0.00000 -147.14439 0.00000 DYNA PRESS> 0.00000 -79.27750 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 -998.98751 248.58064 -1247.56815 301.06249 DYNA PROP> 21.27873 -996.14436 255.30616 2.84315 89.98831 DYNA INTERN> 78.21549 89.53698 0.00000 38.79281 42.36399 DYNA EXTERN> -183.42474 -1166.13417 0.00000 -146.91850 0.00000 DYNA PRESS> 0.00000 -59.99221 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 -998.68195 248.76881 -1247.45076 301.29040 DYNA PROP> 21.17055 -996.11566 255.72653 2.56629 -210.29985 DYNA INTERN> 70.18155 110.19111 0.00000 42.00794 37.62263 DYNA EXTERN> -179.71056 -1179.75059 0.00000 -147.99285 0.00000 DYNA PRESS> 0.00000 140.19990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964800 1929.60000 -998.68195 248.76881 -1247.45076 301.29040 DYNA PROP> 21.17055 -997.77949 255.72653 0.90246 -210.29985 DYNA INTERN> 70.18155 110.19111 0.00000 42.00794 37.62263 DYNA EXTERN> -179.71056 -1179.75059 0.00000 -147.99285 0.00000 DYNA PRESS> 0.00000 140.19990 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 -998.76270 242.50972 -1241.27242 293.70984 DYNA PROP> 20.39318 -996.10006 249.33909 2.66264 -76.83722 DYNA INTERN> 70.07166 118.85496 0.00000 36.27182 40.11352 DYNA EXTERN> -178.44785 -1178.15224 0.00000 -149.98429 0.00000 DYNA PRESS> 0.00000 51.22481 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 -998.42036 246.60893 -1245.02929 298.67451 DYNA PROP> 20.50495 -996.22695 253.69069 2.19341 -0.44031 DYNA INTERN> 73.21405 121.47542 0.00000 34.70636 29.70929 DYNA EXTERN> -177.53979 -1171.80491 0.00000 -154.78971 0.00000 DYNA PRESS> 0.00000 0.29354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.52094 245.16173 -1243.68267 296.92176 AVER PROP> 21.19028 -996.18639 252.16394 2.33455 232.53829 AVER INTERN> 79.73074 107.13760 0.00000 38.48286 36.30024 AVER EXTERN> -176.95804 -1180.79616 0.00000 -147.57990 0.00000 AVER PRESS> 0.00000 -155.02553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1930.00000 0.38661 8.84983 9.09412 10.71826 FLUC PROP> 0.66674 0.06508 8.61599 0.41928 257.76935 FLUC INTERN> 6.02513 6.71600 0.00000 4.77320 4.02716 FLUC EXTERN> 7.42341 8.68096 0.00000 2.43822 0.00000 FLUC PRESS> 0.00000 171.84623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01412249E-05 3.01412249E-05 E AT STEP 0 : -996.20147 -996.20147 CORR. COEFFICIENT : 0.13368802 0.13368802 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.42036 246.60893 -1245.02929 298.67451 DYNA PROP> 20.50495 -997.03709 253.69069 1.38327 -0.44031 DYNA INTERN> 73.21405 121.47542 0.00000 34.70636 29.70929 DYNA EXTERN> -177.53979 -1171.80491 0.00000 -154.78971 0.00000 DYNA PRESS> 0.00000 0.29354 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 -998.35922 249.24611 -1247.60533 301.86846 DYNA PROP> 21.05127 -996.23685 256.54920 2.12237 157.67598 DYNA INTERN> 70.17670 124.84322 0.00000 31.53340 39.58906 DYNA EXTERN> -174.78928 -1182.07976 0.00000 -156.87866 0.00000 DYNA PRESS> 0.00000 -105.11732 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 -999.30330 242.19665 -1241.49996 293.33069 DYNA PROP> 19.79046 -996.04114 248.66488 3.26216 792.18137 DYNA INTERN> 73.33770 116.69395 0.00000 40.81978 33.95693 DYNA EXTERN> -169.13124 -1181.20820 0.00000 -155.96888 0.00000 DYNA PRESS> 0.00000 -528.12091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.30330 242.19665 -1241.49996 293.33069 DYNA PROP> 19.79046 -994.62046 248.66488 4.68285 792.18137 DYNA INTERN> 73.33770 116.69395 0.00000 40.81978 33.95693 DYNA EXTERN> -169.13124 -1181.20820 0.00000 -155.96888 0.00000 DYNA PRESS> 0.00000 -528.12091 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 -998.24877 241.36883 -1239.61760 292.32809 DYNA PROP> 21.49438 -996.14207 248.56997 2.10670 83.74042 DYNA INTERN> 79.66772 109.44044 0.00000 37.65671 33.58154 DYNA EXTERN> -179.25592 -1165.39097 0.00000 -155.31711 0.00000 DYNA PRESS> 0.00000 -55.82695 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 -998.38689 230.76115 -1229.14805 279.48085 DYNA PROP> 21.37267 -996.07352 237.61477 2.31337 129.71125 DYNA INTERN> 76.29828 113.86840 0.00000 46.02535 36.64274 DYNA EXTERN> -176.50948 -1173.94651 0.00000 -151.52683 0.00000 DYNA PRESS> 0.00000 -86.47416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38689 230.76115 -1229.14805 279.48085 DYNA PROP> 21.37267 -995.23218 237.61477 3.15471 129.71125 DYNA INTERN> 76.29828 113.86840 0.00000 46.02535 36.64274 DYNA EXTERN> -176.50948 -1173.94651 0.00000 -151.52683 0.00000 DYNA PRESS> 0.00000 -86.47416 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 -998.46614 250.83656 -1249.30270 303.79470 DYNA PROP> 21.41681 -996.17505 257.82503 2.29109 403.03901 DYNA INTERN> 80.79275 109.96832 0.00000 35.27039 29.96779 DYNA EXTERN> -167.61434 -1185.44793 0.00000 -152.23966 0.00000 DYNA PRESS> 0.00000 -268.69268 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 -998.52757 247.30677 -1245.83435 299.51968 DYNA PROP> 21.01059 -996.11710 254.20666 2.41048 -154.49103 DYNA INTERN> 77.43967 102.60621 0.00000 46.06415 36.65639 DYNA EXTERN> -170.36140 -1187.89818 0.00000 -150.34119 0.00000 DYNA PRESS> 0.00000 102.99402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.52757 247.30677 -1245.83435 299.51968 DYNA PROP> 21.01059 -996.05575 254.20666 2.47182 -154.49103 DYNA INTERN> 77.43967 102.60621 0.00000 46.06415 36.65639 DYNA EXTERN> -170.36140 -1187.89818 0.00000 -150.34119 0.00000 DYNA PRESS> 0.00000 102.99402 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 -998.13976 241.30213 -1239.44189 292.24731 DYNA PROP> 21.77537 -996.06325 248.56326 2.07650 -237.15434 DYNA INTERN> 78.39078 112.97969 0.00000 35.73348 35.37149 DYNA EXTERN> -181.32441 -1173.36965 0.00000 -147.22326 0.00000 DYNA PRESS> 0.00000 158.10289 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 -998.35764 245.88960 -1244.24725 297.80331 DYNA PROP> 21.15070 -996.05885 253.05310 2.29880 333.32810 DYNA INTERN> 79.49440 121.75079 0.00000 33.85307 29.66115 DYNA EXTERN> -179.31943 -1183.59531 0.00000 -146.09192 0.00000 DYNA PRESS> 0.00000 -222.21873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35764 245.88960 -1244.24725 297.80331 DYNA PROP> 21.15070 -995.56325 253.05310 2.79440 333.32810 DYNA INTERN> 79.49440 121.75079 0.00000 33.85307 29.66115 DYNA EXTERN> -179.31943 -1183.59531 0.00000 -146.09192 0.00000 DYNA PRESS> 0.00000 -222.21873 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 -997.96167 238.13533 -1236.09700 288.41191 DYNA PROP> 21.69117 -996.04605 245.56154 1.91562 154.51328 DYNA INTERN> 80.98205 109.32789 0.00000 41.59037 41.76112 DYNA EXTERN> -177.58584 -1187.69833 0.00000 -144.47426 0.00000 DYNA PRESS> 0.00000 -103.00885 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 -998.75609 255.54361 -1254.29970 309.49553 DYNA PROP> 20.70712 -996.09668 262.35320 2.65941 96.22527 DYNA INTERN> 76.53500 97.49093 0.00000 34.45128 34.65872 DYNA EXTERN> -161.44905 -1189.18946 0.00000 -146.79713 0.00000 DYNA PRESS> 0.00000 -64.15018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.46559 244.46698 -1242.93258 296.08034 AVER PROP> 21.23197 -996.12602 251.48249 2.33958 253.92280 AVER INTERN> 80.83496 108.29276 0.00000 38.25677 35.49525 AVER EXTERN> -177.77901 -1176.79266 0.00000 -151.24064 0.00000 AVER PRESS> 0.00000 -169.28186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1932.00000 0.35558 8.38436 8.60939 10.15451 FLUC PROP> 0.60698 0.06703 8.17805 0.38148 256.75833 FLUC INTERN> 6.03143 7.00857 0.00000 4.38895 3.76048 FLUC EXTERN> 6.15094 6.73264 0.00000 4.06101 0.00000 FLUC PRESS> 0.00000 171.17222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26993325E-04 1.26993325E-04 E AT STEP 0 : -996.18958 -996.18958 CORR. COEFFICIENT : 0.54689454 0.54689454 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75609 255.54361 -1254.29970 309.49553 DYNA PROP> 20.70712 -994.85062 262.35320 3.90547 96.22527 DYNA INTERN> 76.53500 97.49093 0.00000 34.45128 34.65872 DYNA EXTERN> -161.44905 -1189.18946 0.00000 -146.79713 0.00000 DYNA PRESS> 0.00000 -64.15018 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 -998.99446 258.92424 -1257.91871 313.58991 DYNA PROP> 20.54655 -996.03926 265.61779 2.95520 449.68754 DYNA INTERN> 75.71445 95.84333 0.00000 39.72987 31.68128 DYNA EXTERN> -182.26880 -1168.75408 0.00000 -149.86476 0.00000 DYNA PRESS> 0.00000 -299.79169 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 -998.86644 240.77701 -1239.64345 291.61132 DYNA PROP> 20.90763 -996.11384 247.70780 2.75260 259.22153 DYNA INTERN> 78.42464 117.96755 0.00000 35.13576 33.82446 DYNA EXTERN> -172.99548 -1181.48740 0.00000 -150.51298 0.00000 DYNA PRESS> 0.00000 -172.81436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.86644 240.77701 -1239.64345 291.61132 DYNA PROP> 20.90763 -998.59051 247.70780 0.27592 259.22153 DYNA INTERN> 78.42464 117.96755 0.00000 35.13576 33.82446 DYNA EXTERN> -172.99548 -1181.48740 0.00000 -150.51298 0.00000 DYNA PRESS> 0.00000 -172.81436 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 -999.34719 257.35421 -1256.70139 311.68840 DYNA PROP> 20.31431 -996.11704 263.69557 3.23014 225.83881 DYNA INTERN> 80.12091 105.84267 0.00000 31.34172 33.49324 DYNA EXTERN> -176.36574 -1177.06230 0.00000 -154.07189 0.00000 DYNA PRESS> 0.00000 -150.55921 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 -997.98920 233.44850 -1231.43769 282.73557 DYNA PROP> 22.73127 -996.42096 241.37255 1.56824 595.39731 DYNA INTERN> 92.84664 111.69673 0.00000 34.65596 31.17583 DYNA EXTERN> -160.56503 -1187.10389 0.00000 -154.14393 0.00000 DYNA PRESS> 0.00000 -396.93154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98920 233.44850 -1231.43769 282.73557 DYNA PROP> 22.73127 -995.18155 241.37255 2.80765 595.39731 DYNA INTERN> 92.84664 111.69673 0.00000 34.65596 31.17583 DYNA EXTERN> -160.56503 -1187.10389 0.00000 -154.14393 0.00000 DYNA PRESS> 0.00000 -396.93154 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 -998.57568 234.45869 -1233.03437 283.95904 DYNA PROP> 21.61616 -996.29085 241.83245 2.28482 301.17554 DYNA INTERN> 78.83838 117.43231 0.00000 41.58813 33.39462 DYNA EXTERN> -162.26559 -1185.79671 0.00000 -156.22550 0.00000 DYNA PRESS> 0.00000 -200.78369 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 -997.98231 240.30545 -1238.28775 291.04020 DYNA PROP> 22.33813 -996.30521 248.03261 1.67710 374.48303 DYNA INTERN> 92.37779 105.52540 0.00000 40.17898 37.24153 DYNA EXTERN> -168.22660 -1190.64502 0.00000 -154.73983 0.00000 DYNA PRESS> 0.00000 -249.65535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98231 240.30545 -1238.28775 291.04020 DYNA PROP> 22.33813 -993.62567 248.03261 4.35664 374.48303 DYNA INTERN> 92.37779 105.52540 0.00000 40.17898 37.24153 DYNA EXTERN> -168.22660 -1190.64502 0.00000 -154.73983 0.00000 DYNA PRESS> 0.00000 -249.65535 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 -998.33916 236.51001 -1234.84917 286.44344 DYNA PROP> 22.07799 -996.15100 243.71898 2.18816 -78.53522 DYNA INTERN> 79.68696 111.44747 0.00000 36.52726 39.28903 DYNA EXTERN> -165.10039 -1187.84764 0.00000 -148.85185 0.00000 DYNA PRESS> 0.00000 52.35682 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 -998.56383 245.90454 -1244.46837 297.82141 DYNA PROP> 21.14870 -996.17610 252.96923 2.38773 -53.75676 DYNA INTERN> 85.58737 99.17059 0.00000 38.46236 38.85371 DYNA EXTERN> -164.92139 -1193.08293 0.00000 -148.53809 0.00000 DYNA PRESS> 0.00000 35.83784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.56383 245.90454 -1244.46837 297.82141 DYNA PROP> 21.14870 -995.84821 252.96923 2.71562 -53.75676 DYNA INTERN> 85.58737 99.17059 0.00000 38.46236 38.85371 DYNA EXTERN> -164.92139 -1193.08293 0.00000 -148.53809 0.00000 DYNA PRESS> 0.00000 35.83784 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 -998.29450 245.86005 -1244.15455 297.76753 DYNA PROP> 22.10728 -996.07145 253.24299 2.22304 151.60217 DYNA INTERN> 81.21858 101.15937 0.00000 38.97179 46.81034 DYNA EXTERN> -173.73568 -1191.18860 0.00000 -147.39035 0.00000 DYNA PRESS> 0.00000 -101.06812 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 -998.75749 242.00977 -1240.76727 293.10435 DYNA PROP> 20.89072 -996.16819 248.88141 2.58931 430.49833 DYNA INTERN> 74.47103 119.26841 0.00000 36.07874 41.21254 DYNA EXTERN> -171.88558 -1190.50421 0.00000 -149.40820 0.00000 DYNA PRESS> 0.00000 -286.99889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.55769 243.85508 -1242.41276 295.33924 AVER PROP> 21.56905 -996.17352 251.01164 2.38417 251.68001 AVER INTERN> 81.95432 109.32161 0.00000 37.20579 35.71950 AVER EXTERN> -172.86259 -1182.56205 0.00000 -151.18934 0.00000 AVER PRESS> 0.00000 -167.78667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1934.00000 0.40790 8.35059 8.62900 10.11362 FLUC PROP> 0.65677 0.09056 8.09818 0.43556 256.58357 FLUC INTERN> 6.59222 7.43688 0.00000 4.01961 4.58063 FLUC EXTERN> 7.57871 7.43579 0.00000 3.28807 0.00000 FLUC PRESS> 0.00000 171.05572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.90132383E-05 2.90132383E-05 E AT STEP 0 : -996.18804 -996.18804 CORR. COEFFICIENT : 9.24895719E-02 9.24895719E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75749 242.00977 -1240.76727 293.10435 DYNA PROP> 20.89072 -998.83434 248.88141 -0.07685 430.49833 DYNA INTERN> 74.47103 119.26841 0.00000 36.07874 41.21254 DYNA EXTERN> -171.88558 -1190.50421 0.00000 -149.40820 0.00000 DYNA PRESS> 0.00000 -286.99889 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 -998.46856 242.12658 -1240.59514 293.24582 DYNA PROP> 21.24763 -996.12441 249.42016 2.34416 276.33776 DYNA INTERN> 80.98528 121.93530 0.00000 36.82137 39.31036 DYNA EXTERN> -185.86438 -1184.83940 0.00000 -148.94366 0.00000 DYNA PRESS> 0.00000 -184.22517 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 -998.06831 240.03278 -1238.10109 290.70996 DYNA PROP> 21.94757 -996.20726 247.60554 1.86105 -35.02131 DYNA INTERN> 82.28004 101.28275 0.00000 38.36683 41.64904 DYNA EXTERN> -170.73156 -1183.93449 0.00000 -147.01370 0.00000 DYNA PRESS> 0.00000 23.34754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967200 1934.40000 -998.06831 240.03278 -1238.10109 290.70996 DYNA PROP> 21.94757 -998.22383 247.60554 -0.15552 -35.02131 DYNA INTERN> 82.28004 101.28275 0.00000 38.36683 41.64904 DYNA EXTERN> -170.73156 -1183.93449 0.00000 -147.01370 0.00000 DYNA PRESS> 0.00000 23.34754 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 -998.54063 242.88570 -1241.42633 294.16521 DYNA PROP> 21.01149 -996.10838 249.88738 2.43224 240.49348 DYNA INTERN> 75.36496 114.03439 0.00000 32.29161 37.03991 DYNA EXTERN> -167.82597 -1185.90291 0.00000 -146.42832 0.00000 DYNA PRESS> 0.00000 -160.32898 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 -997.87565 221.76531 -1219.64096 268.58575 DYNA PROP> 22.49898 -996.15799 229.63153 1.71766 -15.74812 DYNA INTERN> 94.42690 106.05804 0.00000 32.51444 41.10479 DYNA EXTERN> -153.60689 -1196.07111 0.00000 -144.06713 0.00000 DYNA PRESS> 0.00000 10.49875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87565 221.76531 -1219.64096 268.58575 DYNA PROP> 22.49898 -995.63249 229.63153 2.24316 -15.74812 DYNA INTERN> 94.42690 106.05804 0.00000 32.51444 41.10479 DYNA EXTERN> -153.60689 -1196.07111 0.00000 -144.06713 0.00000 DYNA PRESS> 0.00000 10.49875 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 -998.46769 236.49518 -1234.96287 286.42548 DYNA PROP> 21.38320 -996.06436 243.65845 2.40333 42.19397 DYNA INTERN> 77.21343 116.51711 0.00000 33.85916 43.57715 DYNA EXTERN> -168.64436 -1194.02069 0.00000 -143.46465 0.00000 DYNA PRESS> 0.00000 -28.12932 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 -997.71944 241.60389 -1239.32333 292.61278 DYNA PROP> 22.80503 -996.18572 249.57537 1.53372 159.99350 DYNA INTERN> 87.98778 110.93037 0.00000 35.45677 34.70520 DYNA EXTERN> -175.22131 -1186.45306 0.00000 -146.72908 0.00000 DYNA PRESS> 0.00000 -106.66234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.71944 241.60389 -1239.32333 292.61278 DYNA PROP> 22.80503 -996.53236 249.57537 1.18708 159.99350 DYNA INTERN> 87.98778 110.93037 0.00000 35.45677 34.70520 DYNA EXTERN> -175.22131 -1186.45306 0.00000 -146.72908 0.00000 DYNA PRESS> 0.00000 -106.66234 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 -998.78657 237.07097 -1235.85754 287.12283 DYNA PROP> 21.26082 -996.07132 244.04657 2.71525 618.63775 DYNA INTERN> 78.87226 97.98985 0.00000 42.02857 40.31531 DYNA EXTERN> -160.54259 -1184.50006 0.00000 -150.02089 0.00000 DYNA PRESS> 0.00000 -412.42516 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 -998.95029 247.63772 -1246.58801 299.92050 DYNA PROP> 20.53076 -996.12465 254.29809 2.82564 443.30871 DYNA INTERN> 71.33164 102.92146 0.00000 37.20313 45.53297 DYNA EXTERN> -171.65594 -1182.68904 0.00000 -149.23224 0.00000 DYNA PRESS> 0.00000 -295.53914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95029 247.63772 -1246.58801 299.92050 DYNA PROP> 20.53076 -997.16273 254.29809 1.78756 443.30871 DYNA INTERN> 71.33164 102.92146 0.00000 37.20313 45.53297 DYNA EXTERN> -171.65594 -1182.68904 0.00000 -149.23224 0.00000 DYNA PRESS> 0.00000 -295.53914 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 -997.99484 231.22748 -1229.22232 280.04563 DYNA PROP> 22.21428 -996.16837 238.85045 1.82647 -66.35573 DYNA INTERN> 86.58661 114.12547 0.00000 47.40022 37.92422 DYNA EXTERN> -178.79410 -1187.54086 0.00000 -148.92387 0.00000 DYNA PRESS> 0.00000 44.23715 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 -998.25792 232.25508 -1230.51300 281.29019 DYNA PROP> 21.17732 -996.01897 239.28538 2.23895 -376.14667 DYNA INTERN> 75.23810 121.60721 0.00000 41.67650 46.71205 DYNA EXTERN> -173.19772 -1196.31100 0.00000 -146.23813 0.00000 DYNA PRESS> 0.00000 250.76444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.52229 244.22758 -1242.74987 295.79040 AVER PROP> 21.48555 -996.13689 251.38105 2.38540 261.72301 AVER INTERN> 80.61904 110.37161 0.00000 37.85453 36.69986 AVER EXTERN> -171.84947 -1188.65141 0.00000 -147.79402 0.00000 AVER PRESS> 0.00000 -174.48201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1936.00000 0.44610 8.97969 9.27262 10.87553 FLUC PROP> 0.71864 0.06576 8.69328 0.48415 256.27234 FLUC INTERN> 6.60437 7.03651 0.00000 4.69761 4.63271 FLUC EXTERN> 7.18201 7.44821 0.00000 2.11266 0.00000 FLUC PRESS> 0.00000 170.84823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.97199927E-05 1.97199927E-05 E AT STEP 0 : -996.14676 -996.14676 CORR. COEFFICIENT : 8.65710659E-02 8.65710659E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25792 232.25508 -1230.51300 281.29019 DYNA PROP> 21.17732 -994.88249 239.28538 3.37543 -376.14667 DYNA INTERN> 75.23810 121.60721 0.00000 41.67650 46.71205 DYNA EXTERN> -173.19772 -1196.31100 0.00000 -146.23813 0.00000 DYNA PRESS> 0.00000 250.76444 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 -997.97899 246.66935 -1244.64834 298.74769 DYNA PROP> 21.70731 -996.11670 253.99738 1.86229 336.24209 DYNA INTERN> 80.80480 115.67372 0.00000 37.29009 36.51795 DYNA EXTERN> -180.10026 -1185.87916 0.00000 -148.95547 0.00000 DYNA PRESS> 0.00000 -224.16139 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 -998.17924 247.91887 -1246.09811 300.26101 DYNA PROP> 20.88701 -995.96542 254.97344 2.21383 422.39206 DYNA INTERN> 79.94929 123.83802 0.00000 33.38943 28.69035 DYNA EXTERN> -174.48162 -1190.83172 0.00000 -146.65185 0.00000 DYNA PRESS> 0.00000 -281.59470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.17924 247.91887 -1246.09811 300.26101 DYNA PROP> 20.88701 -996.24646 254.97344 1.93278 422.39206 DYNA INTERN> 79.94929 123.83802 0.00000 33.38943 28.69035 DYNA EXTERN> -174.48162 -1190.83172 0.00000 -146.65185 0.00000 DYNA PRESS> 0.00000 -281.59470 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 -998.03850 259.69696 -1257.73546 314.52576 DYNA PROP> 21.64403 -995.93093 266.78560 2.10757 312.89584 DYNA INTERN> 83.90589 112.83143 0.00000 37.24071 33.63326 DYNA EXTERN> -184.36944 -1190.90025 0.00000 -150.07705 0.00000 DYNA PRESS> 0.00000 -208.59722 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 -998.68162 239.64056 -1238.32218 290.23494 DYNA PROP> 20.12462 -995.98202 246.06543 2.69960 22.19352 DYNA INTERN> 72.43389 111.51562 0.00000 47.66079 37.83575 DYNA EXTERN> -175.97225 -1178.44827 0.00000 -153.34771 0.00000 DYNA PRESS> 0.00000 -14.79568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.68162 239.64056 -1238.32218 290.23494 DYNA PROP> 20.12462 -996.44549 246.06543 2.23613 22.19352 DYNA INTERN> 72.43389 111.51562 0.00000 47.66079 37.83575 DYNA EXTERN> -175.97225 -1178.44827 0.00000 -153.34771 0.00000 DYNA PRESS> 0.00000 -14.79568 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 -998.32211 236.86296 -1235.18507 286.87091 DYNA PROP> 21.40778 -996.02981 243.85461 2.29230 318.31418 DYNA INTERN> 73.88711 124.91725 0.00000 42.41083 40.58430 DYNA EXTERN> -184.22620 -1179.44396 0.00000 -153.31440 0.00000 DYNA PRESS> 0.00000 -212.20945 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 -998.18129 247.57566 -1245.75695 299.84534 DYNA PROP> 21.59590 -995.92928 254.62340 2.25201 38.06692 DYNA INTERN> 79.71821 106.38857 0.00000 40.17686 34.12969 DYNA EXTERN> -174.05977 -1182.37577 0.00000 -149.73475 0.00000 DYNA PRESS> 0.00000 -25.37794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18129 247.57566 -1245.75695 299.84534 DYNA PROP> 21.59590 -995.24299 254.62340 2.93831 38.06692 DYNA INTERN> 79.71821 106.38857 0.00000 40.17686 34.12969 DYNA EXTERN> -174.05977 -1182.37577 0.00000 -149.73475 0.00000 DYNA PRESS> 0.00000 -25.37794 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 -998.80647 252.87241 -1251.67888 306.26038 DYNA PROP> 20.99894 -995.91144 259.39642 2.89503 317.28656 DYNA INTERN> 83.25512 105.35185 0.00000 40.87677 32.06265 DYNA EXTERN> -186.04003 -1178.09361 0.00000 -149.09164 0.00000 DYNA PRESS> 0.00000 -211.52437 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 -998.62361 254.83510 -1253.45871 308.63744 DYNA PROP> 21.02614 -996.00256 261.49933 2.62105 70.44521 DYNA INTERN> 73.04480 114.20196 0.00000 32.48635 33.08424 DYNA EXTERN> -172.37739 -1184.23476 0.00000 -149.66390 0.00000 DYNA PRESS> 0.00000 -46.96347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.62361 254.83510 -1253.45871 308.63744 DYNA PROP> 21.02614 -997.79636 261.49933 0.82725 70.44521 DYNA INTERN> 73.04480 114.20196 0.00000 32.48635 33.08424 DYNA EXTERN> -172.37739 -1184.23476 0.00000 -149.66390 0.00000 DYNA PRESS> 0.00000 -46.96347 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 -998.16012 237.97731 -1236.13742 288.22053 DYNA PROP> 22.14877 -996.02056 245.22908 2.13955 251.15897 DYNA INTERN> 82.63346 106.88037 0.00000 39.98378 36.18172 DYNA EXTERN> -172.68239 -1177.48980 0.00000 -151.64456 0.00000 DYNA PRESS> 0.00000 -167.43932 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 -998.56753 249.21934 -1247.78687 301.83605 DYNA PROP> 21.15651 -995.84399 256.21139 2.72354 586.12136 DYNA INTERN> 74.24291 114.05237 0.00000 42.51739 31.76712 DYNA EXTERN> -168.42457 -1194.13248 0.00000 -147.80962 0.00000 DYNA PRESS> 0.00000 -390.74757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.30313 245.62368 -1243.92681 297.48125 AVER PROP> 21.33094 -995.97961 252.59473 2.32352 250.92348 AVER INTERN> 79.84714 111.53114 0.00000 40.05419 34.58832 AVER EXTERN> -178.01106 -1181.83846 0.00000 -150.09808 0.00000 AVER PRESS> 0.00000 -167.28232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1938.00000 0.37580 8.67175 8.90337 10.50259 FLUC PROP> 0.64979 0.07177 8.46898 0.40733 237.70490 FLUC INTERN> 6.02619 6.78282 0.00000 3.75965 4.20974 FLUC EXTERN> 7.31742 6.74219 0.00000 2.28213 0.00000 FLUC PRESS> 0.00000 158.46993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.34944473E-05 5.34944473E-05 E AT STEP 0 : -996.00638 -996.00638 CORR. COEFFICIENT : 0.21515346 0.21515346 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.56753 249.21934 -1247.78687 301.83605 DYNA PROP> 21.15651 -996.05058 256.21139 2.51695 586.12136 DYNA INTERN> 74.24291 114.05237 0.00000 42.51739 31.76712 DYNA EXTERN> -168.42457 -1194.13248 0.00000 -147.80962 0.00000 DYNA PRESS> 0.00000 -390.74757 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 -998.42308 252.00203 -1250.42510 305.20623 DYNA PROP> 20.81914 -995.73866 258.89006 2.68442 203.12585 DYNA INTERN> 77.35974 115.39799 0.00000 40.37874 36.89347 DYNA EXTERN> -181.17019 -1196.13441 0.00000 -143.15044 0.00000 DYNA PRESS> 0.00000 -135.41723 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 -998.38649 256.82094 -1255.20743 311.04254 DYNA PROP> 20.71644 -995.76779 263.69629 2.61870 72.03333 DYNA INTERN> 75.41562 103.61432 0.00000 42.15458 32.53037 DYNA EXTERN> -181.07960 -1184.45630 0.00000 -143.38642 0.00000 DYNA PRESS> 0.00000 -48.02222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38649 256.82094 -1255.20743 311.04254 DYNA PROP> 20.71644 -995.16097 263.69629 3.22552 72.03333 DYNA INTERN> 75.41562 103.61432 0.00000 42.15458 32.53037 DYNA EXTERN> -181.07960 -1184.45630 0.00000 -143.38642 0.00000 DYNA PRESS> 0.00000 -48.02222 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 -998.02905 236.09829 -1234.12734 285.94480 DYNA PROP> 21.90892 -995.91094 243.38916 2.11811 379.44779 DYNA INTERN> 82.04042 119.33182 0.00000 40.28654 37.34789 DYNA EXTERN> -181.17322 -1184.78365 0.00000 -147.17713 0.00000 DYNA PRESS> 0.00000 -252.96519 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 -998.46211 241.68286 -1240.14497 292.70842 DYNA PROP> 21.31959 -996.03800 248.76555 2.42411 657.09342 DYNA INTERN> 81.16422 120.56806 0.00000 45.95577 31.58559 DYNA EXTERN> -182.93296 -1186.61468 0.00000 -149.87097 0.00000 DYNA PRESS> 0.00000 -438.06228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969400 1938.80000 -998.46211 241.68286 -1240.14497 292.70842 DYNA PROP> 21.31959 -994.10930 248.76555 4.35281 657.09342 DYNA INTERN> 81.16422 120.56806 0.00000 45.95577 31.58559 DYNA EXTERN> -182.93296 -1186.61468 0.00000 -149.87097 0.00000 DYNA PRESS> 0.00000 -438.06228 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 -998.44239 252.69016 -1251.13255 306.03965 DYNA PROP> 21.43935 -996.11075 259.58477 2.33164 30.67643 DYNA INTERN> 82.46934 92.53716 0.00000 48.49247 31.60187 DYNA EXTERN> -169.83669 -1189.53569 0.00000 -146.86100 0.00000 DYNA PRESS> 0.00000 -20.45095 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 -999.02075 260.19356 -1259.21431 315.12721 DYNA PROP> 20.43428 -995.92819 266.70758 3.09256 61.40561 DYNA INTERN> 73.99071 109.39953 0.00000 41.08906 28.64951 DYNA EXTERN> -182.93925 -1183.35917 0.00000 -146.04470 0.00000 DYNA PRESS> 0.00000 -40.93708 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> 969600 1939.20000 -999.02075 260.19356 -1259.21431 315.12721 DYNA PROP> 20.43428 -992.30150 266.70758 6.71925 61.40561 DYNA INTERN> 73.99071 109.39953 0.00000 41.08906 28.64951 DYNA EXTERN> -182.93925 -1183.35917 0.00000 -146.04470 0.00000 DYNA PRESS> 0.00000 -40.93708 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 -998.30283 243.40109 -1241.70392 294.78941 DYNA PROP> 22.18155 -996.06635 250.66681 2.23649 244.85518 DYNA INTERN> 78.54092 107.35704 0.00000 45.36372 37.71143 DYNA EXTERN> -188.41900 -1175.74599 0.00000 -146.51205 0.00000 DYNA PRESS> 0.00000 -163.23679 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 -998.69677 255.07888 -1253.77565 308.93268 DYNA PROP> 20.68724 -995.91125 261.79959 2.78552 87.87520 DYNA INTERN> 74.04050 108.54750 0.00000 36.66347 33.52717 DYNA EXTERN> -175.08103 -1184.28511 0.00000 -147.18815 0.00000 DYNA PRESS> 0.00000 -58.58347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69677 255.07888 -1253.77565 308.93268 DYNA PROP> 20.68724 -997.21498 261.79959 1.48179 87.87520 DYNA INTERN> 74.04050 108.54750 0.00000 36.66347 33.52717 DYNA EXTERN> -175.08103 -1184.28511 0.00000 -147.18815 0.00000 DYNA PRESS> 0.00000 -58.58347 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 -997.41428 234.46346 -1231.87775 283.96482 DYNA PROP> 22.56874 -995.96816 242.36064 1.44612 329.44678 DYNA INTERN> 83.77135 118.71685 0.00000 41.65196 34.91293 DYNA EXTERN> -178.53953 -1185.75054 0.00000 -146.64077 0.00000 DYNA PRESS> 0.00000 -219.63119 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 -998.90429 251.73182 -1250.63610 304.87897 DYNA PROP> 20.14409 -995.85901 258.11749 3.04528 -40.37483 DYNA INTERN> 68.74819 120.80213 0.00000 36.35128 35.48265 DYNA EXTERN> -169.67923 -1193.71612 0.00000 -148.62500 0.00000 DYNA PRESS> 0.00000 26.91656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.31594 243.13795 -1241.45389 294.47072 AVER PROP> 21.44037 -995.95566 250.21684 2.36028 244.08061 AVER INTERN> 81.71668 110.24382 0.00000 42.77096 33.91243 AVER EXTERN> -177.19260 -1186.44485 0.00000 -146.46034 0.00000 AVER PRESS> 0.00000 -162.72040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1940.00000 0.45173 8.85817 9.14965 10.72836 FLUC PROP> 0.76353 0.11392 8.58285 0.48651 274.17759 FLUC INTERN> 6.64383 7.62709 0.00000 4.78489 3.63256 FLUC EXTERN> 7.83282 6.68094 0.00000 2.06275 0.00000 FLUC PRESS> 0.00000 182.78506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.90844483E-04 -1.90844483E-04 E AT STEP 0 : -995.86014 -995.86014 CORR. COEFFICIENT : -0.48360618 -0.48360618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.90429 251.73182 -1250.63610 304.87897 DYNA PROP> 20.14409 -995.57040 258.11749 3.33389 -40.37483 DYNA INTERN> 68.74819 120.80213 0.00000 36.35128 35.48265 DYNA EXTERN> -169.67923 -1193.71612 0.00000 -148.62500 0.00000 DYNA PRESS> 0.00000 26.91656 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 -998.29111 243.45179 -1241.74290 294.85081 DYNA PROP> 20.86482 -995.88023 250.24412 2.41088 -260.00932 DYNA INTERN> 77.42225 109.24719 0.00000 40.08017 37.58697 DYNA EXTERN> -166.38921 -1191.43093 0.00000 -148.25933 0.00000 DYNA PRESS> 0.00000 173.33954 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 -998.22539 237.49165 -1235.71704 287.63234 DYNA PROP> 20.78436 -995.88460 244.26096 2.34079 780.65727 DYNA INTERN> 81.78267 99.04627 0.00000 53.95193 38.98801 DYNA EXTERN> -179.39849 -1181.52306 0.00000 -148.56437 0.00000 DYNA PRESS> 0.00000 -520.43818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.22539 237.49165 -1235.71704 287.63234 DYNA PROP> 20.78436 -997.94928 244.26096 0.27611 780.65727 DYNA INTERN> 81.78267 99.04627 0.00000 53.95193 38.98801 DYNA EXTERN> -179.39849 -1181.52306 0.00000 -148.56437 0.00000 DYNA PRESS> 0.00000 -520.43818 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 -998.46356 256.87085 -1255.33441 311.10299 DYNA PROP> 20.43838 -995.93500 263.26855 2.52855 138.95689 DYNA INTERN> 84.61551 100.88039 0.00000 33.53026 38.72403 DYNA EXTERN> -176.49416 -1185.67406 0.00000 -150.91637 0.00000 DYNA PRESS> 0.00000 -92.63793 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 -998.01013 249.19340 -1247.20353 301.80463 DYNA PROP> 21.44070 -995.97895 256.33146 2.03118 -25.28749 DYNA INTERN> 87.95008 109.66450 0.00000 31.78373 29.59017 DYNA EXTERN> -169.32072 -1186.07817 0.00000 -150.79312 0.00000 DYNA PRESS> 0.00000 16.85833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.01013 249.19340 -1247.20353 301.80463 DYNA PROP> 21.44070 -995.42300 256.33146 2.58713 -25.28749 DYNA INTERN> 87.95008 109.66450 0.00000 31.78373 29.59017 DYNA EXTERN> -169.32072 -1186.07817 0.00000 -150.79312 0.00000 DYNA PRESS> 0.00000 16.85833 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 -998.59446 240.40083 -1238.99529 291.15572 DYNA PROP> 20.81400 -995.93400 247.12385 2.66046 398.18337 DYNA INTERN> 89.24281 108.30781 0.00000 48.60401 29.79753 DYNA EXTERN> -163.30260 -1201.27975 0.00000 -150.36509 0.00000 DYNA PRESS> 0.00000 -265.45558 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 -998.12250 234.42805 -1232.55055 283.92192 DYNA PROP> 21.26444 -995.90967 241.69067 2.21283 221.28047 DYNA INTERN> 78.21841 123.25260 0.00000 36.05061 40.25373 DYNA EXTERN> -176.29132 -1183.67540 0.00000 -150.35917 0.00000 DYNA PRESS> 0.00000 -147.52031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.12250 234.42805 -1232.55055 283.92192 DYNA PROP> 21.26444 -996.47537 241.69067 1.64713 221.28047 DYNA INTERN> 78.21841 123.25260 0.00000 36.05061 40.25373 DYNA EXTERN> -176.29132 -1183.67540 0.00000 -150.35917 0.00000 DYNA PRESS> 0.00000 -147.52031 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 -997.93884 228.01375 -1225.95260 276.15341 DYNA PROP> 21.25836 -995.98640 235.33034 1.95244 177.18371 DYNA INTERN> 73.75551 124.49692 0.00000 40.31031 35.31384 DYNA EXTERN> -160.72805 -1189.57644 0.00000 -149.52469 0.00000 DYNA PRESS> 0.00000 -118.12247 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 -997.96785 250.34790 -1248.31575 303.20287 DYNA PROP> 21.24314 -995.92629 257.39768 2.04156 -305.52107 DYNA INTERN> 81.30205 111.73945 0.00000 33.89438 35.78165 DYNA EXTERN> -172.13219 -1191.98858 0.00000 -146.91251 0.00000 DYNA PRESS> 0.00000 203.68071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.96785 250.34790 -1248.31575 303.20287 DYNA PROP> 21.24314 -995.05211 257.39768 2.91574 -305.52107 DYNA INTERN> 81.30205 111.73945 0.00000 33.89438 35.78165 DYNA EXTERN> -172.13219 -1191.98858 0.00000 -146.91251 0.00000 DYNA PRESS> 0.00000 203.68071 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 -997.76941 237.19772 -1234.96713 287.27635 DYNA PROP> 21.68439 -996.02141 244.67221 1.74801 195.66122 DYNA INTERN> 77.61804 117.50747 0.00000 36.84325 34.79116 DYNA EXTERN> -173.33058 -1181.13844 0.00000 -147.25803 0.00000 DYNA PRESS> 0.00000 -130.44081 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 -997.74817 237.57621 -1235.32438 287.73475 DYNA PROP> 21.81072 -995.94578 245.12675 1.80238 341.56913 DYNA INTERN> 84.72087 109.57040 0.00000 45.68261 31.82344 DYNA EXTERN> -169.57427 -1190.52083 0.00000 -147.02660 0.00000 DYNA PRESS> 0.00000 -227.71275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.25150 244.79403 -1243.04553 296.47644 AVER PROP> 21.06455 -995.93106 251.75679 2.32045 253.99771 AVER INTERN> 79.62033 112.65144 0.00000 39.72364 34.01330 AVER EXTERN> -173.60962 -1186.39207 0.00000 -149.05256 0.00000 AVER PRESS> 0.00000 -169.33181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1942.00000 0.36569 8.75967 8.97291 10.60907 FLUC PROP> 0.60554 0.05251 8.53761 0.39603 305.95534 FLUC INTERN> 6.13607 7.10718 0.00000 4.91062 4.16427 FLUC EXTERN> 7.29791 5.99433 0.00000 1.64855 0.00000 FLUC PRESS> 0.00000 203.97022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.94581075E-05 -3.94581075E-05 E AT STEP 0 : -995.91131 -995.91131 CORR. COEFFICIENT : -0.21694014 -0.21694014 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74817 237.57621 -1235.32438 287.73475 DYNA PROP> 21.81072 -993.12808 245.12675 4.62009 341.56913 DYNA INTERN> 84.72087 109.57040 0.00000 45.68261 31.82344 DYNA EXTERN> -169.57427 -1190.52083 0.00000 -147.02660 0.00000 DYNA PRESS> 0.00000 -227.71275 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 -998.10395 245.57988 -1243.68383 297.42820 DYNA PROP> 21.47522 -995.83864 252.81943 2.26531 -9.33577 DYNA INTERN> 73.73019 111.43088 0.00000 40.94418 28.38446 DYNA EXTERN> -176.37462 -1178.00578 0.00000 -143.79315 0.00000 DYNA PRESS> 0.00000 6.22385 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 -998.41252 240.31542 -1238.72794 291.05228 DYNA PROP> 20.91793 -995.84363 247.27080 2.56889 333.83349 DYNA INTERN> 82.17691 115.02531 0.00000 39.05822 30.14119 DYNA EXTERN> -164.30702 -1197.69466 0.00000 -143.12789 0.00000 DYNA PRESS> 0.00000 -222.55566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.41252 240.31542 -1238.72794 291.05228 DYNA PROP> 20.91793 -997.18958 247.27080 1.22294 333.83349 DYNA INTERN> 82.17691 115.02531 0.00000 39.05822 30.14119 DYNA EXTERN> -164.30702 -1197.69466 0.00000 -143.12789 0.00000 DYNA PRESS> 0.00000 -222.55566 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 -998.53441 244.99514 -1243.52956 296.72001 DYNA PROP> 20.19627 -995.83086 251.71003 2.70355 -36.12005 DYNA INTERN> 67.54642 116.38561 0.00000 43.98019 38.18566 DYNA EXTERN> -182.94562 -1180.52545 0.00000 -146.15637 0.00000 DYNA PRESS> 0.00000 24.08003 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 -998.13418 254.74826 -1252.88244 308.53226 DYNA PROP> 20.71522 -995.88305 261.83975 2.25114 289.07953 DYNA INTERN> 65.78654 121.06231 0.00000 43.24392 38.28904 DYNA EXTERN> -185.90376 -1193.61964 0.00000 -141.74084 0.00000 DYNA PRESS> 0.00000 -192.71969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13418 254.74826 -1252.88244 308.53226 DYNA PROP> 20.71522 -997.86185 261.83975 0.27234 289.07953 DYNA INTERN> 65.78654 121.06231 0.00000 43.24392 38.28904 DYNA EXTERN> -185.90376 -1193.61964 0.00000 -141.74084 0.00000 DYNA PRESS> 0.00000 -192.71969 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 -997.94834 249.65891 -1247.60726 302.36842 DYNA PROP> 21.60396 -995.93155 256.97765 2.01679 40.63730 DYNA INTERN> 72.50670 116.26816 0.00000 33.88184 29.63387 DYNA EXTERN> -171.67412 -1185.92888 0.00000 -142.29483 0.00000 DYNA PRESS> 0.00000 -27.09153 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 -997.87809 245.54893 -1243.42702 297.39071 DYNA PROP> 21.73090 -995.97787 253.02128 1.90022 394.41859 DYNA INTERN> 95.31792 106.21308 0.00000 34.08085 34.95007 DYNA EXTERN> -177.46379 -1192.05679 0.00000 -144.46835 0.00000 DYNA PRESS> 0.00000 -262.94573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87809 245.54893 -1243.42702 297.39071 DYNA PROP> 21.73090 -993.62337 253.02128 4.25472 394.41859 DYNA INTERN> 95.31792 106.21308 0.00000 34.08085 34.95007 DYNA EXTERN> -177.46379 -1192.05679 0.00000 -144.46835 0.00000 DYNA PRESS> 0.00000 -262.94573 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 -998.35685 242.74352 -1241.10038 293.99302 DYNA PROP> 20.74640 -995.94082 249.51043 2.41603 99.71853 DYNA INTERN> 77.55551 114.35103 0.00000 39.97370 31.71945 DYNA EXTERN> -174.81432 -1183.98490 0.00000 -145.90085 0.00000 DYNA PRESS> 0.00000 -66.47902 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 -998.71649 255.02878 -1253.74527 308.87201 DYNA PROP> 20.24279 -995.96938 261.71481 2.74711 -71.93260 DYNA INTERN> 66.91203 116.81116 0.00000 40.14418 35.02720 DYNA EXTERN> -178.29410 -1187.05779 0.00000 -147.28795 0.00000 DYNA PRESS> 0.00000 47.95507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.71649 255.02878 -1253.74527 308.87201 DYNA PROP> 20.24279 -998.40669 261.71481 0.30981 -71.93260 DYNA INTERN> 66.91203 116.81116 0.00000 40.14418 35.02720 DYNA EXTERN> -178.29410 -1187.05779 0.00000 -147.28795 0.00000 DYNA PRESS> 0.00000 47.95507 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 -997.96439 240.48037 -1238.44476 291.25205 DYNA PROP> 21.33368 -996.05582 248.16719 1.90857 154.36643 DYNA INTERN> 78.31711 124.87676 0.00000 45.37797 33.74396 DYNA EXTERN> -182.53101 -1188.10008 0.00000 -150.12947 0.00000 DYNA PRESS> 0.00000 -102.91095 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 -998.14071 238.52729 -1236.66800 288.88662 DYNA PROP> 21.26356 -995.91922 245.82897 2.22149 707.98011 DYNA INTERN> 80.86659 115.40080 0.00000 43.42185 36.18875 DYNA EXTERN> -180.89671 -1182.01931 0.00000 -149.62997 0.00000 DYNA PRESS> 0.00000 -471.98674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.25832 245.63775 -1243.89607 297.49828 AVER PROP> 21.12951 -995.90773 252.68986 2.35059 253.92412 AVER INTERN> 80.53687 113.77772 0.00000 40.68847 34.95181 AVER EXTERN> -177.61306 -1190.81561 0.00000 -145.42227 0.00000 AVER PRESS> 0.00000 -169.28275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1944.00000 0.37472 8.28602 8.52338 10.03541 FLUC PROP> 0.59930 0.06600 8.05949 0.40470 294.63404 FLUC INTERN> 5.85882 6.93749 0.00000 3.92880 4.39686 FLUC EXTERN> 7.53310 8.55902 0.00000 2.36238 0.00000 FLUC PRESS> 0.00000 196.42269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.56627558E-05 -9.56627558E-05 E AT STEP 0 : -995.85986 -995.85986 CORR. COEFFICIENT : -0.41838824 -0.41838824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.14071 238.52729 -1236.66800 288.88662 DYNA PROP> 21.26356 -994.59014 245.82897 3.55057 707.98011 DYNA INTERN> 80.86659 115.40080 0.00000 43.42185 36.18875 DYNA EXTERN> -180.89671 -1182.01931 0.00000 -149.62997 0.00000 DYNA PRESS> 0.00000 -471.98674 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 -998.72965 262.36839 -1261.09803 317.76120 DYNA PROP> 20.58914 -995.90409 269.03470 2.82555 386.74772 DYNA INTERN> 79.35285 110.23400 0.00000 43.35595 29.91462 DYNA EXTERN> -187.16202 -1184.48987 0.00000 -152.30357 0.00000 DYNA PRESS> 0.00000 -257.83182 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 -997.60015 238.43405 -1236.03420 288.77369 DYNA PROP> 21.95820 -995.91788 246.29358 1.68227 565.07143 DYNA INTERN> 85.82833 121.12698 0.00000 32.26327 43.90066 DYNA EXTERN> -183.23813 -1188.23839 0.00000 -147.67691 0.00000 DYNA PRESS> 0.00000 -376.71429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60015 238.43405 -1236.03420 288.77369 DYNA PROP> 21.95820 -994.43270 246.29358 3.16745 565.07143 DYNA INTERN> 85.82833 121.12698 0.00000 32.26327 43.90066 DYNA EXTERN> -183.23813 -1188.23839 0.00000 -147.67691 0.00000 DYNA PRESS> 0.00000 -376.71429 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 -998.06699 241.86204 -1239.92904 292.92543 DYNA PROP> 20.76974 -995.70349 249.17852 2.36350 88.21944 DYNA INTERN> 70.05628 124.80208 0.00000 44.21476 35.16320 DYNA EXTERN> -171.03323 -1203.20469 0.00000 -139.92743 0.00000 DYNA PRESS> 0.00000 -58.81296 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 -998.99743 260.67620 -1259.67363 315.71175 DYNA PROP> 20.65349 -995.64347 267.20268 3.35396 -291.16736 DYNA INTERN> 76.39302 110.89109 0.00000 35.44695 33.45240 DYNA EXTERN> -189.13960 -1182.38758 0.00000 -144.32992 0.00000 DYNA PRESS> 0.00000 194.11157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.99743 260.67620 -1259.67363 315.71175 DYNA PROP> 20.65349 -995.48253 267.20268 3.51490 -291.16736 DYNA INTERN> 76.39302 110.89109 0.00000 35.44695 33.45240 DYNA EXTERN> -189.13960 -1182.38758 0.00000 -144.32992 0.00000 DYNA PRESS> 0.00000 194.11157 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 -998.26942 252.59499 -1250.86440 305.92438 DYNA PROP> 21.69796 -995.70839 259.78911 2.56102 201.08644 DYNA INTERN> 80.63247 111.31364 0.00000 36.01934 39.38435 DYNA EXTERN> -179.76667 -1194.41232 0.00000 -144.03522 0.00000 DYNA PRESS> 0.00000 -134.05763 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 -998.53761 256.66966 -1255.20727 310.85932 DYNA PROP> 21.34593 -995.80189 263.79811 2.73572 481.56531 DYNA INTERN> 87.22692 114.64714 0.00000 34.73209 34.47506 DYNA EXTERN> -193.54273 -1180.84661 0.00000 -151.89913 0.00000 DYNA PRESS> 0.00000 -321.04354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.53761 256.66966 -1255.20727 310.85932 DYNA PROP> 21.34593 -994.42019 263.79811 4.11742 481.56531 DYNA INTERN> 87.22692 114.64714 0.00000 34.73209 34.47506 DYNA EXTERN> -193.54273 -1180.84661 0.00000 -151.89913 0.00000 DYNA PRESS> 0.00000 -321.04354 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 -998.31232 250.17411 -1248.48643 302.99240 DYNA PROP> 21.24319 -995.90002 257.51583 2.41230 159.92203 DYNA INTERN> 78.54535 116.26387 0.00000 30.93523 36.53873 DYNA EXTERN> -182.20032 -1174.21299 0.00000 -154.35630 0.00000 DYNA PRESS> 0.00000 -106.61469 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 -998.53118 241.09742 -1239.62860 291.99938 DYNA PROP> 21.71386 -995.90763 248.22835 2.62355 299.28616 DYNA INTERN> 83.05676 112.53256 0.00000 36.44119 32.94878 DYNA EXTERN> -168.50786 -1183.17735 0.00000 -152.92268 0.00000 DYNA PRESS> 0.00000 -199.52411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.53118 241.09742 -1239.62860 291.99938 DYNA PROP> 21.71386 -996.78571 248.22835 1.74547 299.28616 DYNA INTERN> 83.05676 112.53256 0.00000 36.44119 32.94878 DYNA EXTERN> -168.50786 -1183.17735 0.00000 -152.92268 0.00000 DYNA PRESS> 0.00000 -199.52411 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 -998.26566 250.69474 -1248.96040 303.62294 DYNA PROP> 21.41748 -995.94153 257.94475 2.32413 188.74665 DYNA INTERN> 78.50933 108.32895 0.00000 32.58975 41.76475 DYNA EXTERN> -189.27204 -1163.75734 0.00000 -157.12379 0.00000 DYNA PRESS> 0.00000 -125.83110 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 -998.82355 254.92072 -1253.74427 308.74114 DYNA PROP> 20.60588 -995.77630 261.57026 3.04725 52.45887 DYNA INTERN> 74.07558 121.10870 0.00000 41.46039 39.40081 DYNA EXTERN> -182.08675 -1198.35181 0.00000 -149.35120 0.00000 DYNA PRESS> 0.00000 -34.97258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.25547 246.53607 -1244.79154 298.58627 AVER PROP> 21.42043 -995.84506 253.76744 2.41042 260.77389 AVER INTERN> 81.05454 112.98649 0.00000 38.73323 37.34626 AVER EXTERN> -181.20110 -1184.19952 0.00000 -149.51143 0.00000 AVER PRESS> 0.00000 -173.84926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1946.00000 0.36374 8.62330 8.84367 10.44390 FLUC PROP> 0.58730 0.09862 8.41066 0.38614 248.51311 FLUC INTERN> 6.07475 6.82048 0.00000 4.53872 4.41405 FLUC EXTERN> 6.12919 8.20140 0.00000 5.00316 0.00000 FLUC PRESS> 0.00000 165.67541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.74002051E-05 -7.74002051E-05 E AT STEP 0 : -995.80632 -995.80632 CORR. COEFFICIENT : -0.22655340 -0.22655340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82355 254.92072 -1253.74427 308.74114 DYNA PROP> 20.60588 -996.94161 261.57026 1.88194 52.45887 DYNA INTERN> 74.07558 121.10870 0.00000 41.46039 39.40081 DYNA EXTERN> -182.08675 -1198.35181 0.00000 -149.35120 0.00000 DYNA PRESS> 0.00000 -34.97258 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 -997.94057 244.18267 -1242.12324 295.73600 DYNA PROP> 21.98686 -995.81558 251.52211 2.12499 266.74611 DYNA INTERN> 83.36665 115.13502 0.00000 32.84980 33.40205 DYNA EXTERN> -160.80554 -1200.69980 0.00000 -145.37141 0.00000 DYNA PRESS> 0.00000 -177.83074 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 -997.92674 247.60136 -1245.52810 299.87647 DYNA PROP> 21.24770 -995.72459 254.88126 2.20214 689.05154 DYNA INTERN> 80.03022 110.82876 0.00000 45.17432 42.07702 DYNA EXTERN> -187.18163 -1191.50850 0.00000 -144.94829 0.00000 DYNA PRESS> 0.00000 -459.36769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92674 247.60136 -1245.52810 299.87647 DYNA PROP> 21.24770 -994.62333 254.88126 3.30341 689.05154 DYNA INTERN> 80.03022 110.82876 0.00000 45.17432 42.07702 DYNA EXTERN> -187.18163 -1191.50850 0.00000 -144.94829 0.00000 DYNA PRESS> 0.00000 -459.36769 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 -997.72210 233.62756 -1231.34966 282.95244 DYNA PROP> 21.65446 -995.77103 241.01723 1.95107 657.90158 DYNA INTERN> 93.64203 111.29368 0.00000 37.39549 44.11886 DYNA EXTERN> -184.64679 -1189.11807 0.00000 -144.03486 0.00000 DYNA PRESS> 0.00000 -438.60105 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 -998.41962 253.70409 -1252.12370 307.26764 DYNA PROP> 20.55506 -995.83214 260.42412 2.58747 -104.03248 DYNA INTERN> 76.10396 106.55244 0.00000 36.86500 34.07381 DYNA EXTERN> -159.67308 -1201.03464 0.00000 -145.01120 0.00000 DYNA PRESS> 0.00000 69.35499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.41962 253.70409 -1252.12370 307.26764 DYNA PROP> 20.55506 -995.53839 260.42412 2.88123 -104.03248 DYNA INTERN> 76.10396 106.55244 0.00000 36.86500 34.07381 DYNA EXTERN> -159.67308 -1201.03464 0.00000 -145.01120 0.00000 DYNA PRESS> 0.00000 69.35499 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 -998.11373 250.22492 -1248.33865 303.05392 DYNA PROP> 20.47213 -995.78744 257.10605 2.32629 259.15077 DYNA INTERN> 70.17501 114.81315 0.00000 39.56934 42.01667 DYNA EXTERN> -193.87653 -1178.59403 0.00000 -142.44226 0.00000 DYNA PRESS> 0.00000 -172.76718 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 -998.16956 241.77608 -1239.94564 292.82132 DYNA PROP> 21.02216 -995.92416 248.90772 2.24540 354.75230 DYNA INTERN> 70.87461 130.70135 0.00000 42.97225 39.31934 DYNA EXTERN> -182.56155 -1191.79482 0.00000 -149.45682 0.00000 DYNA PRESS> 0.00000 -236.50153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.16956 241.77608 -1239.94564 292.82132 DYNA PROP> 21.02216 -994.95085 248.90772 3.21871 354.75230 DYNA INTERN> 70.87461 130.70135 0.00000 42.97225 39.31934 DYNA EXTERN> -182.56155 -1191.79482 0.00000 -149.45682 0.00000 DYNA PRESS> 0.00000 -236.50153 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 -997.85971 230.18914 -1228.04885 278.78807 DYNA PROP> 22.28938 -995.97652 237.68654 1.88320 185.73362 DYNA INTERN> 92.20083 120.20066 0.00000 37.23581 38.41710 DYNA EXTERN> -162.32044 -1203.46482 0.00000 -150.31798 0.00000 DYNA PRESS> 0.00000 -123.82242 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 -998.69282 252.88005 -1251.57288 306.26963 DYNA PROP> 20.59802 -995.80202 259.44709 2.89080 481.30629 DYNA INTERN> 72.91997 108.69981 0.00000 37.82688 38.30286 DYNA EXTERN> -178.76468 -1181.19960 0.00000 -149.35811 0.00000 DYNA PRESS> 0.00000 -320.87086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.69282 252.88005 -1251.57288 306.26963 DYNA PROP> 20.59802 -995.77883 259.44709 2.91399 481.30629 DYNA INTERN> 72.91997 108.69981 0.00000 37.82688 38.30286 DYNA EXTERN> -178.76468 -1181.19960 0.00000 -149.35811 0.00000 DYNA PRESS> 0.00000 -320.87086 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 -998.24474 243.63005 -1241.87479 295.06671 DYNA PROP> 21.22474 -995.91926 250.55672 2.32548 409.61945 DYNA INTERN> 87.51142 101.66952 0.00000 37.65376 39.90088 DYNA EXTERN> -177.68539 -1178.30128 0.00000 -152.62370 0.00000 DYNA PRESS> 0.00000 -273.07963 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 -997.67052 244.34733 -1242.01784 295.93542 DYNA PROP> 21.20955 -995.79535 251.62469 1.87516 -165.96039 DYNA INTERN> 71.28750 111.77311 0.00000 32.01345 43.35270 DYNA EXTERN> -173.48830 -1178.21767 0.00000 -148.73863 0.00000 DYNA PRESS> 0.00000 110.64026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.17625 245.63346 -1243.80971 297.49310 AVER PROP> 21.09132 -995.82714 252.68047 2.34911 252.68951 AVER INTERN> 79.59434 115.32356 0.00000 37.47965 36.95797 AVER EXTERN> -177.45757 -1188.66346 0.00000 -147.04420 0.00000 AVER PRESS> 0.00000 -168.45967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1948.00000 0.35357 8.50437 8.71491 10.29986 FLUC PROP> 0.59002 0.07803 8.30918 0.37895 274.36534 FLUC INTERN> 6.28155 7.29579 0.00000 4.02217 4.28765 FLUC EXTERN> 8.08012 7.61447 0.00000 3.09190 0.00000 FLUC PRESS> 0.00000 182.91023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.51026119E-04 -1.51026119E-04 E AT STEP 0 : -995.75155 -995.75155 CORR. COEFFICIENT : -0.55870172 -0.55870172 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67052 244.34733 -1242.01784 295.93542 DYNA PROP> 21.20955 -993.47881 251.62469 4.19170 -165.96039 DYNA INTERN> 71.28750 111.77311 0.00000 32.01345 43.35270 DYNA EXTERN> -173.48830 -1178.21767 0.00000 -148.73863 0.00000 DYNA PRESS> 0.00000 110.64026 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 -997.53845 232.61430 -1230.15275 281.72525 DYNA PROP> 21.94697 -995.97980 240.22472 1.55865 406.30958 DYNA INTERN> 87.22993 112.58267 0.00000 36.76310 42.58745 DYNA EXTERN> -170.24527 -1188.55592 0.00000 -150.51470 0.00000 DYNA PRESS> 0.00000 -270.87305 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 -998.83589 248.79102 -1247.62691 301.31730 DYNA PROP> 19.82831 -995.81935 255.23523 3.01654 276.22058 DYNA INTERN> 74.05786 107.89359 0.00000 40.65911 35.37401 DYNA EXTERN> -171.19736 -1185.58455 0.00000 -148.82956 0.00000 DYNA PRESS> 0.00000 -184.14705 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> 974200 1948.40000 -998.83589 248.79102 -1247.62691 301.31730 DYNA PROP> 19.82831 -996.08567 255.23523 2.75021 276.22058 DYNA INTERN> 74.05786 107.89359 0.00000 40.65911 35.37401 DYNA EXTERN> -171.19736 -1185.58455 0.00000 -148.82956 0.00000 DYNA PRESS> 0.00000 -184.14705 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 -998.32421 254.18002 -1252.50423 307.84405 DYNA PROP> 20.29677 -995.77933 260.88462 2.54488 411.18490 DYNA INTERN> 73.24716 115.86741 0.00000 35.45274 31.47648 DYNA EXTERN> -177.38412 -1184.62140 0.00000 -146.54250 0.00000 DYNA PRESS> 0.00000 -274.12327 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 -998.40328 238.52459 -1236.92787 288.88335 DYNA PROP> 20.88837 -995.73042 245.43177 2.67287 352.96751 DYNA INTERN> 80.82989 114.07441 0.00000 30.20374 32.70906 DYNA EXTERN> -161.55966 -1185.48352 0.00000 -147.70178 0.00000 DYNA PRESS> 0.00000 -235.31167 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> 974400 1948.80000 -998.40328 238.52459 -1236.92787 288.88335 DYNA PROP> 20.88837 -997.13146 245.43177 1.27182 352.96751 DYNA INTERN> 80.82989 114.07441 0.00000 30.20374 32.70906 DYNA EXTERN> -161.55966 -1185.48352 0.00000 -147.70178 0.00000 DYNA PRESS> 0.00000 -235.31167 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 -997.61428 240.03499 -1237.64927 290.71264 DYNA PROP> 21.80811 -995.86591 247.61310 1.74838 158.90074 DYNA INTERN> 87.26048 104.20293 0.00000 41.95381 32.92677 DYNA EXTERN> -167.72348 -1186.33314 0.00000 -149.93663 0.00000 DYNA PRESS> 0.00000 -105.93382 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 -997.94920 235.22676 -1233.17596 284.88927 DYNA PROP> 20.99911 -995.84363 242.50204 2.10557 -96.11720 DYNA INTERN> 71.59952 128.63674 0.00000 46.01109 36.46007 DYNA EXTERN> -176.31783 -1191.76602 0.00000 -147.79952 0.00000 DYNA PRESS> 0.00000 64.07814 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> 974600 1949.20000 -997.94920 235.22676 -1233.17596 284.88927 DYNA PROP> 20.99911 -997.04440 242.50204 0.90480 -96.11720 DYNA INTERN> 71.59952 128.63674 0.00000 46.01109 36.46007 DYNA EXTERN> -176.31783 -1191.76602 0.00000 -147.79952 0.00000 DYNA PRESS> 0.00000 64.07814 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 -997.87495 247.79747 -1245.67242 300.11398 DYNA PROP> 21.37660 -995.85138 255.16633 2.02357 208.38942 DYNA INTERN> 78.46847 118.24895 0.00000 35.97809 35.57056 DYNA EXTERN> -186.71235 -1177.74236 0.00000 -149.48377 0.00000 DYNA PRESS> 0.00000 -138.92628 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 -997.85764 233.81314 -1231.67078 283.17719 DYNA PROP> 21.60097 -995.91482 241.08729 1.94282 42.90691 DYNA INTERN> 81.95070 122.95761 0.00000 35.24965 34.50825 DYNA EXTERN> -167.88168 -1188.60223 0.00000 -149.85308 0.00000 DYNA PRESS> 0.00000 -28.60461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85764 233.81314 -1231.67078 283.17719 DYNA PROP> 21.60097 -996.89425 241.08729 0.96339 42.90691 DYNA INTERN> 81.95070 122.95761 0.00000 35.24965 34.50825 DYNA EXTERN> -167.88168 -1188.60223 0.00000 -149.85308 0.00000 DYNA PRESS> 0.00000 -28.60461 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 -997.73505 241.36443 -1239.09948 292.32276 DYNA PROP> 22.37095 -995.98361 248.83772 1.75144 817.30718 DYNA INTERN> 90.89195 100.88157 0.00000 33.14319 35.64215 DYNA EXTERN> -176.30566 -1173.96890 0.00000 -149.38378 0.00000 DYNA PRESS> 0.00000 -544.87145 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 -998.64409 258.62859 -1257.27268 313.23183 DYNA PROP> 20.50851 -995.71924 265.23504 2.92485 75.15944 DYNA INTERN> 72.63639 108.90303 0.00000 36.19245 36.79283 DYNA EXTERN> -176.18105 -1193.38918 0.00000 -142.22716 0.00000 DYNA PRESS> 0.00000 -50.10629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.17706 245.67105 -1243.84810 297.53862 AVER PROP> 21.03746 -995.83972 252.68478 2.33733 246.67014 AVER INTERN> 78.45672 113.70332 0.00000 38.11221 36.75476 AVER EXTERN> -175.88680 -1186.13132 0.00000 -148.85699 0.00000 AVER PRESS> 0.00000 -164.44676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1950.00000 0.40859 8.88040 9.12172 10.75528 FLUC PROP> 0.69403 0.08043 8.63013 0.44148 237.70205 FLUC INTERN> 6.19782 7.31842 0.00000 3.71996 4.17923 FLUC EXTERN> 7.13850 7.40502 0.00000 1.74950 0.00000 FLUC PRESS> 0.00000 158.46803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44438643E-05 2.44438643E-05 E AT STEP 0 : -995.85196 -995.85196 CORR. COEFFICIENT : 8.77370027E-02 8.77370027E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.64409 258.62859 -1257.27268 313.23183 DYNA PROP> 20.50851 -998.06057 265.23504 0.58353 75.15944 DYNA INTERN> 72.63639 108.90303 0.00000 36.19245 36.79283 DYNA EXTERN> -176.18105 -1193.38918 0.00000 -142.22716 0.00000 DYNA PRESS> 0.00000 -50.10629 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 -997.92894 259.00208 -1256.93102 313.68418 DYNA PROP> 21.56744 -995.73140 266.35022 2.19755 19.32010 DYNA INTERN> 74.20172 106.93529 0.00000 34.51335 31.37806 DYNA EXTERN> -171.44530 -1191.19791 0.00000 -141.31623 0.00000 DYNA PRESS> 0.00000 -12.88006 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 -997.35936 235.87175 -1233.23111 285.67043 DYNA PROP> 22.13751 -995.74425 243.60704 1.61511 836.83554 DYNA INTERN> 88.07611 118.01175 0.00000 41.57115 32.97213 DYNA EXTERN> -182.01384 -1187.25380 0.00000 -144.59461 0.00000 DYNA PRESS> 0.00000 -557.89036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.35936 235.87175 -1233.23111 285.67043 DYNA PROP> 22.13751 -993.61629 243.60704 3.74307 836.83554 DYNA INTERN> 88.07611 118.01175 0.00000 41.57115 32.97213 DYNA EXTERN> -182.01384 -1187.25380 0.00000 -144.59461 0.00000 DYNA PRESS> 0.00000 -557.89036 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 -998.02188 246.63908 -1244.66096 298.71103 DYNA PROP> 21.07877 -995.73043 253.66909 2.29145 -262.10647 DYNA INTERN> 70.25825 122.40871 0.00000 37.65667 35.20043 DYNA EXTERN> -174.47812 -1191.64871 0.00000 -144.05820 0.00000 DYNA PRESS> 0.00000 174.73765 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 -997.91682 236.00308 -1233.91990 285.82948 DYNA PROP> 21.80464 -995.77906 243.19668 2.13776 417.11975 DYNA INTERN> 90.23034 115.82822 0.00000 38.95393 36.99024 DYNA EXTERN> -187.33334 -1185.80084 0.00000 -142.78846 0.00000 DYNA PRESS> 0.00000 -278.07983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.91682 236.00308 -1233.91990 285.82948 DYNA PROP> 21.80464 -997.00654 243.19668 0.91028 417.11975 DYNA INTERN> 90.23034 115.82822 0.00000 38.95393 36.99024 DYNA EXTERN> -187.33334 -1185.80084 0.00000 -142.78846 0.00000 DYNA PRESS> 0.00000 -278.07983 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 -998.15861 246.31315 -1244.47176 298.31628 DYNA PROP> 20.40235 -995.75206 252.98269 2.40655 429.05233 DYNA INTERN> 74.42466 116.87775 0.00000 39.90088 41.80721 DYNA EXTERN> -184.07746 -1185.02823 0.00000 -148.37657 0.00000 DYNA PRESS> 0.00000 -286.03489 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 -998.35369 241.14375 -1239.49743 292.05548 DYNA PROP> 20.02528 -995.74371 247.53621 2.60997 115.68438 DYNA INTERN> 65.49795 121.04320 0.00000 45.80411 41.28575 DYNA EXTERN> -178.96320 -1185.20474 0.00000 -148.96051 0.00000 DYNA PRESS> 0.00000 -77.12292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35369 241.14375 -1239.49743 292.05548 DYNA PROP> 20.02528 -995.61600 247.53621 2.73769 115.68438 DYNA INTERN> 65.49795 121.04320 0.00000 45.80411 41.28575 DYNA EXTERN> -178.96320 -1185.20474 0.00000 -148.96051 0.00000 DYNA PRESS> 0.00000 -77.12292 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 -997.96250 248.51558 -1246.47808 300.98371 DYNA PROP> 20.85776 -995.83954 255.38978 2.12296 298.99575 DYNA INTERN> 73.75110 113.99976 0.00000 43.07043 34.53168 DYNA EXTERN> -185.46341 -1176.26630 0.00000 -150.10134 0.00000 DYNA PRESS> 0.00000 -199.33050 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 -998.75806 236.70424 -1235.46229 286.67868 DYNA PROP> 19.97072 -995.77474 242.98094 2.98332 68.30306 DYNA INTERN> 72.46240 112.03405 0.00000 42.41678 48.10834 DYNA EXTERN> -178.87648 -1179.61884 0.00000 -151.98854 0.00000 DYNA PRESS> 0.00000 -45.53537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.75806 236.70424 -1235.46229 286.67868 DYNA PROP> 19.97072 -997.43192 242.98094 1.32614 68.30306 DYNA INTERN> 72.46240 112.03405 0.00000 42.41678 48.10834 DYNA EXTERN> -178.87648 -1179.61884 0.00000 -151.98854 0.00000 DYNA PRESS> 0.00000 -45.53537 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 -998.01665 242.36041 -1240.37706 293.52901 DYNA PROP> 20.74600 -995.76903 249.52293 2.24763 117.34644 DYNA INTERN> 72.40419 125.17108 0.00000 43.26726 40.19309 DYNA EXTERN> -189.74965 -1181.16566 0.00000 -150.49737 0.00000 DYNA PRESS> 0.00000 -78.23096 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 -998.27535 249.17668 -1247.45203 301.78437 DYNA PROP> 20.83060 -995.77759 255.93693 2.49776 94.53013 DYNA INTERN> 81.30267 114.04065 0.00000 38.23269 32.52833 DYNA EXTERN> -184.40015 -1178.79128 0.00000 -150.36494 0.00000 DYNA PRESS> 0.00000 -63.02009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.06892 244.88362 -1242.95254 296.58494 AVER PROP> 20.95418 -995.75659 251.82060 2.31233 253.41485 AVER INTERN> 78.23542 115.11495 0.00000 40.60817 37.45259 AVER EXTERN> -178.72602 -1188.83616 0.00000 -146.80150 0.00000 AVER PRESS> 0.00000 -168.94323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1952.00000 0.36853 8.50787 8.72540 10.30410 FLUC PROP> 0.65267 0.06783 8.33586 0.40333 277.20265 FLUC INTERN> 6.30354 6.59681 0.00000 4.34561 4.50659 FLUC EXTERN> 7.34829 8.31207 0.00000 3.85475 0.00000 FLUC PRESS> 0.00000 184.80177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18046651E-04 -1.18046651E-04 E AT STEP 0 : -995.69750 -995.69750 CORR. COEFFICIENT : -0.50236997 -0.50236997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27535 249.17668 -1247.45203 301.78437 DYNA PROP> 20.83060 -997.09917 255.93693 1.17618 94.53013 DYNA INTERN> 81.30267 114.04065 0.00000 38.23269 32.52833 DYNA EXTERN> -184.40015 -1178.79128 0.00000 -150.36494 0.00000 DYNA PRESS> 0.00000 -63.02009 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 -998.01268 239.51524 -1237.52793 290.08316 DYNA PROP> 21.14610 -995.81993 246.41000 2.19276 199.54773 DYNA INTERN> 80.67695 120.38243 0.00000 39.09562 40.60711 DYNA EXTERN> -171.74296 -1197.59541 0.00000 -148.95166 0.00000 DYNA PRESS> 0.00000 -133.03182 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 -998.15553 248.02432 -1246.17985 300.38873 DYNA PROP> 20.36187 -995.80343 254.69371 2.35209 188.70622 DYNA INTERN> 76.48865 121.60354 0.00000 40.81378 35.84926 DYNA EXTERN> -178.63106 -1193.55771 0.00000 -148.74631 0.00000 DYNA PRESS> 0.00000 -125.80415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15553 248.02432 -1246.17985 300.38873 DYNA PROP> 20.36187 -997.95064 254.69371 0.20488 188.70622 DYNA INTERN> 76.48865 121.60354 0.00000 40.81378 35.84926 DYNA EXTERN> -178.63106 -1193.55771 0.00000 -148.74631 0.00000 DYNA PRESS> 0.00000 -125.80415 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 -997.97786 244.80930 -1242.78716 296.49494 DYNA PROP> 20.83791 -995.77408 251.74855 2.20378 336.44518 DYNA INTERN> 77.35111 110.33006 0.00000 41.14061 36.13800 DYNA EXTERN> -175.73339 -1183.03068 0.00000 -148.98288 0.00000 DYNA PRESS> 0.00000 -224.29678 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 -997.49551 227.78448 -1225.27999 275.87572 DYNA PROP> 22.08910 -995.79086 235.41784 1.70465 973.80256 DYNA INTERN> 98.02465 114.63069 0.00000 42.94143 36.14569 DYNA EXTERN> -190.27615 -1176.18162 0.00000 -150.56468 0.00000 DYNA PRESS> 0.00000 -649.20171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.49551 227.78448 -1225.27999 275.87572 DYNA PROP> 22.08910 -995.16742 235.41784 2.32809 973.80256 DYNA INTERN> 98.02465 114.63069 0.00000 42.94143 36.14569 DYNA EXTERN> -190.27615 -1176.18162 0.00000 -150.56468 0.00000 DYNA PRESS> 0.00000 -649.20171 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 -997.98659 241.58889 -1239.57548 292.59461 DYNA PROP> 21.70798 -995.65044 248.58773 2.33615 -118.86963 DYNA INTERN> 87.36730 103.08187 0.00000 42.85625 32.39992 DYNA EXTERN> -165.58350 -1191.26834 0.00000 -148.42899 0.00000 DYNA PRESS> 0.00000 79.24642 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 -998.46440 259.04312 -1257.50753 313.73388 DYNA PROP> 20.99523 -995.72868 265.55214 2.73573 244.68663 DYNA INTERN> 82.31815 93.26905 0.00000 46.83971 30.86200 DYNA EXTERN> -175.44736 -1183.87358 0.00000 -151.47549 0.00000 DYNA PRESS> 0.00000 -163.12442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.46440 259.04312 -1257.50753 313.73388 DYNA PROP> 20.99523 -997.93520 265.55214 0.52921 244.68663 DYNA INTERN> 82.31815 93.26905 0.00000 46.83971 30.86200 DYNA EXTERN> -175.44736 -1183.87358 0.00000 -151.47549 0.00000 DYNA PRESS> 0.00000 -163.12442 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 -998.21684 246.82543 -1245.04227 298.93672 DYNA PROP> 20.96441 -995.66847 253.44730 2.54837 123.82922 DYNA INTERN> 78.20216 115.16658 0.00000 33.26486 40.81437 DYNA EXTERN> -179.62238 -1180.58519 0.00000 -152.28267 0.00000 DYNA PRESS> 0.00000 -82.55282 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 -998.13854 257.40633 -1255.54487 311.75153 DYNA PROP> 20.64218 -995.71116 264.14288 2.42738 521.63685 DYNA INTERN> 82.08938 108.20725 0.00000 40.50742 33.69925 DYNA EXTERN> -183.66167 -1184.52156 0.00000 -151.86494 0.00000 DYNA PRESS> 0.00000 -347.75790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13854 257.40633 -1255.54487 311.75153 DYNA PROP> 20.64218 -997.23968 264.14288 0.89886 521.63685 DYNA INTERN> 82.08938 108.20725 0.00000 40.50742 33.69925 DYNA EXTERN> -183.66167 -1184.52156 0.00000 -151.86494 0.00000 DYNA PRESS> 0.00000 -347.75790 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 -998.29036 256.73884 -1255.02921 310.94311 DYNA PROP> 20.53513 -995.82558 263.52404 2.46478 98.81017 DYNA INTERN> 71.21524 124.95182 0.00000 29.07845 33.05524 DYNA EXTERN> -161.29607 -1201.13207 0.00000 -150.90183 0.00000 DYNA PRESS> 0.00000 -65.87345 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 -998.49077 248.61654 -1247.10731 301.10598 DYNA PROP> 20.34600 -995.70814 255.25623 2.78263 425.88599 DYNA INTERN> 82.99383 109.01349 0.00000 38.31380 31.99972 DYNA EXTERN> -176.18674 -1181.84307 0.00000 -151.39835 0.00000 DYNA PRESS> 0.00000 -283.92400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -998.05994 246.40606 -1244.46600 298.42881 AVER PROP> 21.00729 -995.76216 253.29516 2.29779 238.86845 AVER INTERN> 79.70029 113.73790 0.00000 38.69640 36.16876 AVER EXTERN> -175.44151 -1187.02943 0.00000 -150.29842 0.00000 AVER PRESS> 0.00000 -159.24563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1954.00000 0.42553 9.05963 9.32388 10.97236 FLUC PROP> 0.71490 0.06783 8.79527 0.46400 248.73912 FLUC INTERN> 6.38667 6.49850 0.00000 4.28574 4.22869 FLUC EXTERN> 7.24268 6.72501 0.00000 1.58123 0.00000 FLUC PRESS> 0.00000 165.82608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.89354495E-06 3.89354495E-06 E AT STEP 0 : -995.76410 -995.76410 CORR. COEFFICIENT : 1.65711246E-02 1.65711246E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.49077 248.61654 -1247.10731 301.10598 DYNA PROP> 20.34600 -993.42581 255.25623 5.06496 425.88599 DYNA INTERN> 82.99383 109.01349 0.00000 38.31380 31.99972 DYNA EXTERN> -176.18674 -1181.84307 0.00000 -151.39835 0.00000 DYNA PRESS> 0.00000 -283.92400 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 -998.20608 255.69228 -1253.89836 309.67559 DYNA PROP> 20.77675 -995.88996 262.79926 2.31612 561.41363 DYNA INTERN> 77.11383 114.48516 0.00000 33.00332 34.15539 DYNA EXTERN> -179.39193 -1178.18950 0.00000 -155.07462 0.00000 DYNA PRESS> 0.00000 -374.27575 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 -998.03268 239.24208 -1237.27477 289.75233 DYNA PROP> 21.26943 -995.82486 246.26433 2.20783 -12.93256 DYNA INTERN> 78.07138 117.42493 0.00000 40.47390 36.19388 DYNA EXTERN> -180.51751 -1175.28907 0.00000 -153.63227 0.00000 DYNA PRESS> 0.00000 8.62171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.03268 239.24208 -1237.27477 289.75233 DYNA PROP> 21.26943 -995.56925 246.26433 2.46343 -12.93256 DYNA INTERN> 78.07138 117.42493 0.00000 40.47390 36.19388 DYNA EXTERN> -180.51751 -1175.28907 0.00000 -153.63227 0.00000 DYNA PRESS> 0.00000 8.62171 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 -997.69219 250.70790 -1248.40009 303.63888 DYNA PROP> 21.31054 -995.66048 257.94507 2.03170 534.86334 DYNA INTERN> 81.64638 123.22562 0.00000 38.62419 30.22649 DYNA EXTERN> -178.75399 -1193.66803 0.00000 -149.70076 0.00000 DYNA PRESS> 0.00000 -356.57556 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 -997.87822 248.14821 -1246.02643 300.53877 DYNA PROP> 20.85850 -995.65873 255.18447 2.21949 26.27376 DYNA INTERN> 73.76671 122.93270 0.00000 32.41031 34.52730 DYNA EXTERN> -174.23492 -1184.27958 0.00000 -151.14895 0.00000 DYNA PRESS> 0.00000 -17.51584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87822 248.14821 -1246.02643 300.53877 DYNA PROP> 20.85850 -994.75895 255.18447 3.11927 26.27376 DYNA INTERN> 73.76671 122.93270 0.00000 32.41031 34.52730 DYNA EXTERN> -174.23492 -1184.27958 0.00000 -151.14895 0.00000 DYNA PRESS> 0.00000 -17.51584 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 -998.38796 251.55716 -1249.94512 304.66744 DYNA PROP> 20.13790 -995.59580 258.05576 2.79216 -66.14052 DYNA INTERN> 79.39042 111.70236 0.00000 40.14492 28.26935 DYNA EXTERN> -177.95149 -1180.10881 0.00000 -151.39187 0.00000 DYNA PRESS> 0.00000 44.09368 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 -998.06385 252.35763 -1250.42148 305.63691 DYNA PROP> 20.57836 -995.63477 259.02461 2.42907 434.61536 DYNA INTERN> 78.67472 113.58106 0.00000 33.97658 30.59084 DYNA EXTERN> -182.10983 -1172.75366 0.00000 -152.38118 0.00000 DYNA PRESS> 0.00000 -289.74357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06385 252.35763 -1250.42148 305.63691 DYNA PROP> 20.57836 -998.45227 259.02461 -0.38842 434.61536 DYNA INTERN> 78.67472 113.58106 0.00000 33.97658 30.59084 DYNA EXTERN> -182.10983 -1172.75366 0.00000 -152.38118 0.00000 DYNA PRESS> 0.00000 -289.74357 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 -997.94632 252.91607 -1250.86239 306.31325 DYNA PROP> 21.01395 -995.71721 259.80227 2.22911 397.40077 DYNA INTERN> 85.48764 102.34800 0.00000 43.47505 35.68917 DYNA EXTERN> -180.14368 -1180.71428 0.00000 -157.00429 0.00000 DYNA PRESS> 0.00000 -264.93384 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 -998.34008 255.21660 -1253.55668 309.09948 DYNA PROP> 20.30802 -995.67588 261.52656 2.66420 151.78873 DYNA INTERN> 78.88680 97.47468 0.00000 46.16252 35.06898 DYNA EXTERN> -178.20524 -1176.79184 0.00000 -156.15258 0.00000 DYNA PRESS> 0.00000 -101.19249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.34008 255.21660 -1253.55668 309.09948 DYNA PROP> 20.30802 -997.03075 261.52656 1.30933 151.78873 DYNA INTERN> 78.88680 97.47468 0.00000 46.16252 35.06898 DYNA EXTERN> -178.20524 -1176.79184 0.00000 -156.15258 0.00000 DYNA PRESS> 0.00000 -101.19249 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 -997.96056 241.99973 -1239.96029 293.09219 DYNA PROP> 20.55340 -995.59908 248.68496 2.36147 754.11057 DYNA INTERN> 80.20537 110.70321 0.00000 37.73021 34.76596 DYNA EXTERN> -167.06962 -1185.82505 0.00000 -150.47035 0.00000 DYNA PRESS> 0.00000 -502.74038 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 -998.19449 236.61228 -1234.80677 286.56730 DYNA PROP> 20.51205 -995.61170 243.12646 2.58279 94.69424 DYNA INTERN> 69.60423 113.57266 0.00000 48.35078 38.53455 DYNA EXTERN> -172.17133 -1179.85463 0.00000 -152.84303 0.00000 DYNA PRESS> 0.00000 -63.12949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.98639 245.31152 -1243.29791 297.10318 AVER PROP> 20.97904 -995.69114 252.19839 2.29525 259.85624 AVER INTERN> 80.09879 114.53062 0.00000 38.76625 35.09209 AVER EXTERN> -178.24017 -1180.65617 0.00000 -152.88932 0.00000 AVER PRESS> 0.00000 -173.23749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1956.00000 0.37591 8.47516 8.69322 10.26448 FLUC PROP> 0.61652 0.10292 8.26584 0.39199 292.25326 FLUC INTERN> 5.58119 7.61787 0.00000 5.34395 3.95039 FLUC EXTERN> 6.68441 7.07030 0.00000 2.54667 0.00000 FLUC PRESS> 0.00000 194.83550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94999455E-04 1.94999455E-04 E AT STEP 0 : -995.78873 -995.78873 CORR. COEFFICIENT : 0.54695296 0.54695296 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19449 236.61228 -1234.80677 286.56730 DYNA PROP> 20.51205 -994.11194 243.12646 4.08255 94.69424 DYNA INTERN> 69.60423 113.57266 0.00000 48.35078 38.53455 DYNA EXTERN> -172.17133 -1179.85463 0.00000 -152.84303 0.00000 DYNA PRESS> 0.00000 -63.12949 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 -998.64065 253.85026 -1252.49091 307.44467 DYNA PROP> 20.15083 -995.58290 259.81297 3.05775 654.51109 DYNA INTERN> 79.33058 106.10656 0.00000 33.48052 33.03031 DYNA EXTERN> -178.40811 -1173.02812 0.00000 -153.00265 0.00000 DYNA PRESS> 0.00000 -436.34072 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 -998.82173 258.79405 -1257.61578 313.43223 DYNA PROP> 19.73848 -995.62592 264.59109 3.19581 -227.51344 DYNA INTERN> 67.69693 107.56685 0.00000 36.75073 33.42185 DYNA EXTERN> -168.11756 -1185.98825 0.00000 -148.94633 0.00000 DYNA PRESS> 0.00000 151.67563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978200 1956.40000 -998.82173 258.79405 -1257.61578 313.43223 DYNA PROP> 19.73848 -998.81633 264.59109 0.00540 -227.51344 DYNA INTERN> 67.69693 107.56685 0.00000 36.75073 33.42185 DYNA EXTERN> -168.11756 -1185.98825 0.00000 -148.94633 0.00000 DYNA PRESS> 0.00000 151.67563 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 -997.35091 239.76272 -1237.11363 290.38289 DYNA PROP> 21.82573 -995.71739 246.98437 1.63352 -312.45185 DYNA INTERN> 85.81398 111.17993 0.00000 35.31188 39.10629 DYNA EXTERN> -164.77280 -1199.07534 0.00000 -144.67757 0.00000 DYNA PRESS> 0.00000 208.30124 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 -997.72982 244.55956 -1242.28938 296.19246 DYNA PROP> 20.79876 -995.65952 251.32363 2.07030 272.53659 DYNA INTERN> 81.02855 94.76949 0.00000 57.10305 34.53802 DYNA EXTERN> -177.78673 -1186.34754 0.00000 -145.59423 0.00000 DYNA PRESS> 0.00000 -181.69106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978400 1956.80000 -997.72982 244.55956 -1242.28938 296.19246 DYNA PROP> 20.79876 -994.49948 251.32363 3.23034 272.53659 DYNA INTERN> 81.02855 94.76949 0.00000 57.10305 34.53802 DYNA EXTERN> -177.78673 -1186.34754 0.00000 -145.59423 0.00000 DYNA PRESS> 0.00000 -181.69106 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 -997.46344 247.22696 -1244.69041 299.42303 DYNA PROP> 21.95743 -995.78482 254.58543 1.67862 543.71237 DYNA INTERN> 92.02525 106.61696 0.00000 40.84693 32.19563 DYNA EXTERN> -185.03623 -1180.95554 0.00000 -150.38342 0.00000 DYNA PRESS> 0.00000 -362.47491 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 -997.71357 236.32928 -1234.04285 286.22455 DYNA PROP> 20.75068 -995.79067 243.24491 1.92290 13.83204 DYNA INTERN> 74.83767 118.92177 0.00000 37.30523 42.61546 DYNA EXTERN> -173.58501 -1183.64834 0.00000 -150.48963 0.00000 DYNA PRESS> 0.00000 -9.22136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.71357 236.32928 -1234.04285 286.22455 DYNA PROP> 20.75068 -995.54246 243.24491 2.17110 13.83204 DYNA INTERN> 74.83767 118.92177 0.00000 37.30523 42.61546 DYNA EXTERN> -173.58501 -1183.64834 0.00000 -150.48963 0.00000 DYNA PRESS> 0.00000 -9.22136 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 -998.04039 248.44892 -1246.48931 300.90297 DYNA PROP> 20.45826 -995.58621 254.96962 2.45418 433.38603 DYNA INTERN> 72.96497 114.38400 0.00000 43.29312 37.97848 DYNA EXTERN> -177.59627 -1190.01644 0.00000 -147.49716 0.00000 DYNA PRESS> 0.00000 -288.92402 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 -997.82172 238.85483 -1236.67655 289.28332 DYNA PROP> 20.87189 -995.64284 245.74021 2.17888 731.43568 DYNA INTERN> 86.68928 106.18063 0.00000 41.35943 41.02099 DYNA EXTERN> -181.33401 -1180.87437 0.00000 -149.71850 0.00000 DYNA PRESS> 0.00000 -487.62379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82172 238.85483 -1236.67655 289.28332 DYNA PROP> 20.87189 -994.93013 245.74021 2.89159 731.43568 DYNA INTERN> 86.68928 106.18063 0.00000 41.35943 41.02099 DYNA EXTERN> -181.33401 -1180.87437 0.00000 -149.71850 0.00000 DYNA PRESS> 0.00000 -487.62379 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 -998.23808 265.74504 -1263.98312 321.85075 DYNA PROP> 20.10886 -995.65529 272.08072 2.58279 673.72581 DYNA INTERN> 76.34436 101.39621 0.00000 39.00404 37.16560 DYNA EXTERN> -181.72732 -1186.47667 0.00000 -149.68933 0.00000 DYNA PRESS> 0.00000 -449.15054 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 -997.68127 245.24732 -1242.92859 297.02543 DYNA PROP> 21.67057 -995.60152 252.32299 2.07975 320.44873 DYNA INTERN> 80.85573 101.46951 0.00000 37.96125 48.44206 DYNA EXTERN> -187.92491 -1177.85959 0.00000 -145.87263 0.00000 DYNA PRESS> 0.00000 -213.63248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.90946 245.73687 -1243.64633 297.61834 AVER PROP> 20.80250 -995.67483 252.44308 2.23463 256.62053 AVER INTERN> 79.19490 110.62722 0.00000 40.04567 37.14918 AVER EXTERN> -178.66959 -1183.03971 0.00000 -148.95400 0.00000 AVER PRESS> 0.00000 -171.08035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1958.00000 0.36397 9.43565 9.65508 11.42776 FLUC PROP> 0.63874 0.06163 9.24987 0.39382 275.05182 FLUC INTERN> 6.51648 7.53768 0.00000 5.44775 4.29723 FLUC EXTERN> 6.13711 7.45197 0.00000 2.61385 0.00000 FLUC PRESS> 0.00000 183.36788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.96688187E-05 6.96688187E-05 E AT STEP 0 : -995.70970 -995.70970 CORR. COEFFICIENT : 0.32634499 0.32634499 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68127 245.24732 -1242.92859 297.02543 DYNA PROP> 21.67057 -994.66826 252.32299 3.01300 320.44873 DYNA INTERN> 80.85573 101.46951 0.00000 37.96125 48.44206 DYNA EXTERN> -187.92491 -1177.85959 0.00000 -145.87263 0.00000 DYNA PRESS> 0.00000 -213.63248 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 -998.03969 248.55684 -1246.59653 301.03368 DYNA PROP> 20.88654 -995.63325 255.37805 2.40644 -56.59121 DYNA INTERN> 73.11226 112.85368 0.00000 35.38057 33.61394 DYNA EXTERN> -172.52112 -1184.20981 0.00000 -144.82606 0.00000 DYNA PRESS> 0.00000 37.72747 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 -997.69636 241.63624 -1239.33260 292.65195 DYNA PROP> 21.51521 -995.63311 248.83269 2.06326 67.92260 DYNA INTERN> 88.98625 101.52095 0.00000 44.22528 33.30444 DYNA EXTERN> -178.92641 -1185.71140 0.00000 -142.73172 0.00000 DYNA PRESS> 0.00000 -45.28174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69636 241.63624 -1239.33260 292.65195 DYNA PROP> 21.51521 -995.29805 248.83269 2.39832 67.92260 DYNA INTERN> 88.98625 101.52095 0.00000 44.22528 33.30444 DYNA EXTERN> -178.92641 -1185.71140 0.00000 -142.73172 0.00000 DYNA PRESS> 0.00000 -45.28174 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 -998.12334 240.59792 -1238.72126 291.39442 DYNA PROP> 21.09038 -995.53524 247.53920 2.58810 -39.01431 DYNA INTERN> 79.29328 102.23900 0.00000 38.47739 41.95389 DYNA EXTERN> -166.03063 -1196.53004 0.00000 -138.12413 0.00000 DYNA PRESS> 0.00000 26.00954 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 -997.87953 239.48747 -1237.36700 290.04952 DYNA PROP> 21.33861 -995.56818 246.45585 2.31135 -53.78122 DYNA INTERN> 80.13746 113.62974 0.00000 43.36043 34.19935 DYNA EXTERN> -175.67856 -1191.42473 0.00000 -141.59069 0.00000 DYNA PRESS> 0.00000 35.85414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87953 239.48747 -1237.36700 290.04952 DYNA PROP> 21.33861 -996.40666 246.45585 1.47287 -53.78122 DYNA INTERN> 80.13746 113.62974 0.00000 43.36043 34.19935 DYNA EXTERN> -175.67856 -1191.42473 0.00000 -141.59069 0.00000 DYNA PRESS> 0.00000 35.85414 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 -998.13062 244.02239 -1242.15301 295.54188 DYNA PROP> 20.59919 -995.66587 250.79460 2.46475 523.84896 DYNA INTERN> 73.41453 117.75847 0.00000 31.28617 34.44859 DYNA EXTERN> -167.96412 -1181.34670 0.00000 -149.74996 0.00000 DYNA PRESS> 0.00000 -349.23264 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 -998.18503 239.38349 -1237.56852 289.92359 DYNA PROP> 19.92876 -995.59043 245.79421 2.59460 296.40597 DYNA INTERN> 74.12774 114.02857 0.00000 44.40089 40.78859 DYNA EXTERN> -171.76471 -1190.03085 0.00000 -149.11875 0.00000 DYNA PRESS> 0.00000 -197.60398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.18503 239.38349 -1237.56852 289.92359 DYNA PROP> 19.92876 -994.99406 245.79421 3.19097 296.40597 DYNA INTERN> 74.12774 114.02857 0.00000 44.40089 40.78859 DYNA EXTERN> -171.76471 -1190.03085 0.00000 -149.11875 0.00000 DYNA PRESS> 0.00000 -197.60398 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 -998.22168 244.20669 -1242.42837 295.76510 DYNA PROP> 20.00003 -995.59042 250.53104 2.63126 81.22504 DYNA INTERN> 79.73312 107.32785 0.00000 39.59101 34.92047 DYNA EXTERN> -160.25403 -1196.84883 0.00000 -146.89796 0.00000 DYNA PRESS> 0.00000 -54.15003 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 -998.24146 254.44857 -1252.69003 308.16930 DYNA PROP> 20.22077 -995.63209 260.79617 2.60937 1005.25517 DYNA INTERN> 80.64338 107.83323 0.00000 41.99764 35.13746 DYNA EXTERN> -179.45993 -1184.76986 0.00000 -154.07195 0.00000 DYNA PRESS> 0.00000 -670.17011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24146 254.44857 -1252.69003 308.16930 DYNA PROP> 20.22077 -995.77699 260.79617 2.46447 1005.25517 DYNA INTERN> 80.64338 107.83323 0.00000 41.99764 35.13746 DYNA EXTERN> -179.45993 -1184.76986 0.00000 -154.07195 0.00000 DYNA PRESS> 0.00000 -670.17011 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 -997.23339 237.49762 -1234.73101 287.63956 DYNA PROP> 21.55814 -995.76027 244.85090 1.47312 -299.64465 DYNA INTERN> 79.56047 113.16596 0.00000 43.04624 33.40162 DYNA EXTERN> -162.35406 -1189.60844 0.00000 -151.94280 0.00000 DYNA PRESS> 0.00000 199.76310 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 -997.43893 238.15982 -1235.59875 288.44157 DYNA PROP> 22.05291 -995.67280 245.41140 1.76613 379.32906 DYNA INTERN> 81.50188 106.14290 0.00000 37.69079 38.59165 DYNA EXTERN> -169.76729 -1179.43176 0.00000 -150.32692 0.00000 DYNA PRESS> 0.00000 -252.88604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.92514 243.27251 -1241.19765 294.63369 AVER PROP> 20.94973 -995.64037 250.12788 2.28477 260.26245 AVER INTERN> 78.22108 111.17222 0.00000 40.31146 35.87320 AVER EXTERN> -174.21338 -1185.49310 0.00000 -147.06913 0.00000 AVER PRESS> 0.00000 -173.50830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1960.00000 0.34555 8.20843 8.41960 9.94144 FLUC PROP> 0.63562 0.05935 8.03155 0.37691 287.64963 FLUC INTERN> 5.88627 7.76558 0.00000 4.12117 4.13011 FLUC EXTERN> 7.63946 6.70240 0.00000 4.75299 0.00000 FLUC PRESS> 0.00000 191.76642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.47924013E-05 -8.47924013E-05 E AT STEP 0 : -995.59793 -995.59793 CORR. COEFFICIENT : -0.41244538 -0.41244538 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.43893 238.15982 -1235.59875 288.44157 DYNA PROP> 22.05291 -995.01657 245.41140 2.42235 379.32906 DYNA INTERN> 81.50188 106.14290 0.00000 37.69079 38.59165 DYNA EXTERN> -169.76729 -1179.43176 0.00000 -150.32692 0.00000 DYNA PRESS> 0.00000 -252.88604 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 -997.61204 234.78924 -1232.40129 284.35938 DYNA PROP> 21.23471 -995.55647 241.89527 2.05557 218.37628 DYNA INTERN> 79.79876 115.62959 0.00000 40.45165 25.66236 DYNA EXTERN> -172.04292 -1178.58706 0.00000 -143.31367 0.00000 DYNA PRESS> 0.00000 -145.58419 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 -997.75802 229.74979 -1227.50781 278.25596 DYNA PROP> 21.67912 -995.59419 236.80001 2.16383 517.13668 DYNA INTERN> 89.40903 119.69105 0.00000 40.80037 37.12729 DYNA EXTERN> -182.74764 -1182.57412 0.00000 -149.21379 0.00000 DYNA PRESS> 0.00000 -344.75779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.75802 229.74979 -1227.50781 278.25596 DYNA PROP> 21.67912 -992.64490 236.80001 5.11312 517.13668 DYNA INTERN> 89.40903 119.69105 0.00000 40.80037 37.12729 DYNA EXTERN> -182.74764 -1182.57412 0.00000 -149.21379 0.00000 DYNA PRESS> 0.00000 -344.75779 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 -997.60054 226.26859 -1223.86913 274.03979 DYNA PROP> 21.36776 -995.66441 233.46311 1.93613 -176.87284 DYNA INTERN> 77.36789 137.36261 0.00000 36.18301 37.94784 DYNA EXTERN> -184.59084 -1178.54045 0.00000 -149.59918 0.00000 DYNA PRESS> 0.00000 117.91523 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 -997.06173 234.43756 -1231.49929 283.93345 DYNA PROP> 22.45746 -995.72985 242.13653 1.33188 477.93100 DYNA INTERN> 83.68134 112.75190 0.00000 33.21516 42.32730 DYNA EXTERN> -183.36304 -1171.04133 0.00000 -149.07062 0.00000 DYNA PRESS> 0.00000 -318.62067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.06173 234.43756 -1231.49929 283.93345 DYNA PROP> 22.45746 -992.85446 242.13653 4.20727 477.93100 DYNA INTERN> 83.68134 112.75190 0.00000 33.21516 42.32730 DYNA EXTERN> -183.36304 -1171.04133 0.00000 -149.07062 0.00000 DYNA PRESS> 0.00000 -318.62067 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 -997.89704 230.23513 -1228.13217 278.84377 DYNA PROP> 20.53199 -995.64010 237.14838 2.25694 158.56111 DYNA INTERN> 73.10689 128.65655 0.00000 41.81287 35.07172 DYNA EXTERN> -171.89636 -1188.41877 0.00000 -146.46506 0.00000 DYNA PRESS> 0.00000 -105.70740 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 -997.69093 232.22772 -1229.91865 281.25705 DYNA PROP> 20.78026 -995.70859 239.21493 1.98235 817.12725 DYNA INTERN> 80.13637 112.51419 0.00000 44.69148 32.80054 DYNA EXTERN> -184.17793 -1163.99862 0.00000 -151.88467 0.00000 DYNA PRESS> 0.00000 -544.75150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69093 232.22772 -1229.91865 281.25705 DYNA PROP> 20.78026 -996.17046 239.21493 1.52047 817.12725 DYNA INTERN> 80.13637 112.51419 0.00000 44.69148 32.80054 DYNA EXTERN> -184.17793 -1163.99862 0.00000 -151.88467 0.00000 DYNA PRESS> 0.00000 -544.75150 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 -998.08194 247.55502 -1245.63696 299.82034 DYNA PROP> 20.65180 -995.60603 254.24374 2.47591 281.43692 DYNA INTERN> 80.04684 101.90347 0.00000 43.93197 32.04055 DYNA EXTERN> -166.83361 -1187.00212 0.00000 -149.72407 0.00000 DYNA PRESS> 0.00000 -187.62461 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 -997.69798 235.35583 -1233.05381 285.04558 DYNA PROP> 20.58565 -995.70638 242.06009 1.99160 151.10160 DYNA INTERN> 69.66071 108.39385 0.00000 49.25571 39.88408 DYNA EXTERN> -168.40738 -1179.74557 0.00000 -152.09521 0.00000 DYNA PRESS> 0.00000 -100.73440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.69798 235.35583 -1233.05381 285.04558 DYNA PROP> 20.58565 -997.74547 242.06009 -0.04750 151.10160 DYNA INTERN> 69.66071 108.39385 0.00000 49.25571 39.88408 DYNA EXTERN> -168.40738 -1179.74557 0.00000 -152.09521 0.00000 DYNA PRESS> 0.00000 -100.73440 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 -998.15059 233.79488 -1231.94547 283.15507 DYNA PROP> 19.62718 -995.53966 239.75875 2.61092 280.72769 DYNA INTERN> 73.04362 125.68292 0.00000 49.64516 35.50554 DYNA EXTERN> -188.00424 -1179.80809 0.00000 -148.01037 0.00000 DYNA PRESS> 0.00000 -187.15179 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 -997.92279 245.74017 -1243.66295 297.62233 DYNA PROP> 20.02388 -995.56733 252.39045 2.35545 -192.98840 DYNA INTERN> 75.00096 112.12127 0.00000 43.64082 37.54375 DYNA EXTERN> -167.27145 -1198.45093 0.00000 -146.24737 0.00000 DYNA PRESS> 0.00000 128.65894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86541 243.50169 -1241.36710 294.91125 AVER PROP> 20.66659 -995.61277 250.25642 2.25264 238.18215 AVER INTERN> 76.44684 113.03961 0.00000 39.97325 35.56592 AVER EXTERN> -175.53940 -1182.43560 0.00000 -148.41771 0.00000 AVER PRESS> 0.00000 -158.78810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1962.00000 0.36891 8.38056 8.60901 10.14991 FLUC PROP> 0.66947 0.05880 8.18744 0.40019 275.76810 FLUC INTERN> 6.16088 7.46575 0.00000 4.20323 4.59357 FLUC EXTERN> 7.60577 8.44297 0.00000 2.49947 0.00000 FLUC PRESS> 0.00000 183.84540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.28361157E-05 -1.28361157E-05 E AT STEP 0 : -995.60635 -995.60635 CORR. COEFFICIENT : -6.30167848E-02 -6.30167848E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92279 245.74017 -1243.66295 297.62233 DYNA PROP> 20.02388 -993.59009 252.39045 4.33269 -192.98840 DYNA INTERN> 75.00096 112.12127 0.00000 43.64082 37.54375 DYNA EXTERN> -167.27145 -1198.45093 0.00000 -146.24737 0.00000 DYNA PRESS> 0.00000 128.65894 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 -997.57464 247.92776 -1245.50239 300.27177 DYNA PROP> 20.34706 -995.49851 254.62676 2.07612 253.94331 DYNA INTERN> 74.30549 116.24136 0.00000 45.49182 29.67919 DYNA EXTERN> -191.79772 -1172.91660 0.00000 -146.50595 0.00000 DYNA PRESS> 0.00000 -169.29554 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 -997.74858 244.26236 -1242.01093 295.83251 DYNA PROP> 20.52303 -995.39387 250.75732 2.35471 588.28458 DYNA INTERN> 85.31317 102.13214 0.00000 41.06754 34.81411 DYNA EXTERN> -177.77562 -1179.22200 0.00000 -148.34027 0.00000 DYNA PRESS> 0.00000 -392.18972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74858 244.26236 -1242.01093 295.83251 DYNA PROP> 20.52303 -994.40820 250.75732 3.34038 588.28458 DYNA INTERN> 85.31317 102.13214 0.00000 41.06754 34.81411 DYNA EXTERN> -177.77562 -1179.22200 0.00000 -148.34027 0.00000 DYNA PRESS> 0.00000 -392.18972 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 -997.95921 250.90615 -1248.86535 303.87898 DYNA PROP> 19.75958 -995.48813 257.37327 2.47108 507.76243 DYNA INTERN> 73.03203 113.43519 0.00000 40.72173 39.85293 DYNA EXTERN> -196.84190 -1169.14918 0.00000 -149.91617 0.00000 DYNA PRESS> 0.00000 -338.50829 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 -998.46621 252.19311 -1250.65931 305.43765 DYNA PROP> 19.54715 -995.41033 258.35751 3.05588 356.54660 DYNA INTERN> 64.03788 116.64514 0.00000 36.79232 39.98208 DYNA EXTERN> -176.87176 -1179.86008 0.00000 -151.38491 0.00000 DYNA PRESS> 0.00000 -237.69773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.46621 252.19311 -1250.65931 305.43765 DYNA PROP> 19.54715 -994.72579 258.35751 3.74042 356.54660 DYNA INTERN> 64.03788 116.64514 0.00000 36.79232 39.98208 DYNA EXTERN> -176.87176 -1179.86008 0.00000 -151.38491 0.00000 DYNA PRESS> 0.00000 -237.69773 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 -997.81875 247.79073 -1245.60947 300.10582 DYNA PROP> 20.81704 -995.59357 254.70155 2.22518 176.93123 DYNA INTERN> 81.60817 115.40967 0.00000 35.79110 30.11379 DYNA EXTERN> -185.42174 -1170.77549 0.00000 -152.33497 0.00000 DYNA PRESS> 0.00000 -117.95415 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 -998.02888 238.36165 -1236.39053 288.68601 DYNA PROP> 20.25033 -995.55001 245.07547 2.47887 435.07849 DYNA INTERN> 75.17089 122.01488 0.00000 42.53114 41.45190 DYNA EXTERN> -186.06644 -1183.21840 0.00000 -148.27450 0.00000 DYNA PRESS> 0.00000 -290.05233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.02888 238.36165 -1236.39053 288.68601 DYNA PROP> 20.25033 -994.61163 245.07547 3.41726 435.07849 DYNA INTERN> 75.17089 122.01488 0.00000 42.53114 41.45190 DYNA EXTERN> -186.06644 -1183.21840 0.00000 -148.27450 0.00000 DYNA PRESS> 0.00000 -290.05233 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 -997.72203 239.44644 -1237.16847 289.99983 DYNA PROP> 21.14246 -995.79229 246.53059 1.92974 646.94965 DYNA INTERN> 80.57478 115.38639 0.00000 40.26043 36.08838 DYNA EXTERN> -171.83358 -1185.85623 0.00000 -151.78864 0.00000 DYNA PRESS> 0.00000 -431.29977 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 -998.11950 246.29196 -1244.41146 298.29062 DYNA PROP> 20.11860 -995.67586 252.91370 2.44364 -72.95742 DYNA INTERN> 75.01244 110.35476 0.00000 34.51721 32.31936 DYNA EXTERN> -173.51933 -1170.85141 0.00000 -152.24450 0.00000 DYNA PRESS> 0.00000 48.63828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.11950 246.29196 -1244.41146 298.29062 DYNA PROP> 20.11860 -995.49997 252.91370 2.61953 -72.95742 DYNA INTERN> 75.01244 110.35476 0.00000 34.51721 32.31936 DYNA EXTERN> -173.51933 -1170.85141 0.00000 -152.24450 0.00000 DYNA PRESS> 0.00000 48.63828 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 -997.19166 242.18217 -1239.37384 293.31315 DYNA PROP> 21.91332 -995.63902 249.63391 1.55264 391.15720 DYNA INTERN> 84.71887 109.99933 0.00000 45.56550 32.76735 DYNA EXTERN> -186.90282 -1177.69936 0.00000 -147.82270 0.00000 DYNA PRESS> 0.00000 -260.77146 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 -997.67185 249.20897 -1246.88082 301.82348 DYNA PROP> 19.92799 -995.55648 256.13116 2.11537 51.83736 DYNA INTERN> 69.14826 116.87599 0.00000 39.20616 39.38271 DYNA EXTERN> -180.52393 -1180.81633 0.00000 -150.15368 0.00000 DYNA PRESS> 0.00000 -34.55824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.82168 243.45599 -1241.27767 294.85590 AVER PROP> 20.59573 -995.57053 250.21050 2.25115 242.63494 AVER INTERN> 76.07897 112.22427 0.00000 40.91045 35.64768 AVER EXTERN> -177.53389 -1179.30879 0.00000 -149.29635 0.00000 AVER PRESS> 0.00000 -161.75663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1964.00000 0.37280 8.37147 8.58887 10.13891 FLUC PROP> 0.59263 0.09643 8.15843 0.38994 269.16440 FLUC INTERN> 5.78588 7.41241 0.00000 3.85000 4.08540 FLUC EXTERN> 7.27131 8.00516 0.00000 2.31222 0.00000 FLUC PRESS> 0.00000 179.44293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.64197820E-04 -1.64197820E-04 E AT STEP 0 : -995.48835 -995.48835 CORR. COEFFICIENT : -0.49154703 -0.49154703 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.67185 249.20897 -1246.88082 301.82348 DYNA PROP> 19.92799 -993.79682 256.13116 3.87503 51.83736 DYNA INTERN> 69.14826 116.87599 0.00000 39.20616 39.38271 DYNA EXTERN> -180.52393 -1180.81633 0.00000 -150.15368 0.00000 DYNA PRESS> 0.00000 -34.55824 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 -997.78357 242.78849 -1240.57206 294.04748 DYNA PROP> 20.46662 -995.51118 249.72445 2.27239 95.26681 DYNA INTERN> 72.84982 118.54023 0.00000 44.39231 37.59070 DYNA EXTERN> -176.07158 -1189.14185 0.00000 -148.73168 0.00000 DYNA PRESS> 0.00000 -63.51121 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 -998.17926 253.32050 -1251.49976 306.80307 DYNA PROP> 20.64371 -995.52438 259.86049 2.65487 520.74471 DYNA INTERN> 72.85636 101.20703 0.00000 41.97302 37.99990 DYNA EXTERN> -180.88305 -1175.58591 0.00000 -149.06711 0.00000 DYNA PRESS> 0.00000 -347.16314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.17926 253.32050 -1251.49976 306.80307 DYNA PROP> 20.64371 -995.88284 259.86049 2.29642 520.74471 DYNA INTERN> 72.85636 101.20703 0.00000 41.97302 37.99990 DYNA EXTERN> -180.88305 -1175.58591 0.00000 -149.06711 0.00000 DYNA PRESS> 0.00000 -347.16314 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 -998.03218 241.34683 -1239.37901 292.30144 DYNA PROP> 20.58499 -995.59134 248.05437 2.44084 299.18841 DYNA INTERN> 67.92630 114.01267 0.00000 44.69425 38.44956 DYNA EXTERN> -174.53192 -1179.90241 0.00000 -150.02746 0.00000 DYNA PRESS> 0.00000 -199.45894 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 -998.13155 256.32422 -1254.45577 310.44095 DYNA PROP> 20.96025 -995.57815 263.11204 2.55339 409.77320 DYNA INTERN> 76.01932 106.39445 0.00000 41.61034 36.68395 DYNA EXTERN> -177.68705 -1186.48157 0.00000 -150.99520 0.00000 DYNA PRESS> 0.00000 -273.18213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13155 256.32422 -1254.45577 310.44095 DYNA PROP> 20.96025 -997.50664 263.11204 0.62491 409.77320 DYNA INTERN> 76.01932 106.39445 0.00000 41.61034 36.68395 DYNA EXTERN> -177.68705 -1186.48157 0.00000 -150.99520 0.00000 DYNA PRESS> 0.00000 -273.18213 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 -997.66920 246.81316 -1244.48237 298.92186 DYNA PROP> 21.40348 -995.56096 254.00830 2.10824 227.04252 DYNA INTERN> 81.31042 116.70854 0.00000 44.14910 42.41864 DYNA EXTERN> -181.50877 -1199.30369 0.00000 -148.25661 0.00000 DYNA PRESS> 0.00000 -151.36168 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 -997.82459 246.65399 -1244.47858 298.72908 DYNA PROP> 21.29865 -995.63036 253.70396 2.19423 -112.31982 DYNA INTERN> 82.26007 115.76778 0.00000 42.57051 29.06041 DYNA EXTERN> -168.21018 -1195.77024 0.00000 -150.15693 0.00000 DYNA PRESS> 0.00000 74.87988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82459 246.65399 -1244.47858 298.72908 DYNA PROP> 21.29865 -996.94148 253.70396 0.88311 -112.31982 DYNA INTERN> 82.26007 115.76778 0.00000 42.57051 29.06041 DYNA EXTERN> -168.21018 -1195.77024 0.00000 -150.15693 0.00000 DYNA PRESS> 0.00000 74.87988 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 -997.81284 251.65380 -1249.46664 304.78449 DYNA PROP> 21.15644 -995.57364 258.61270 2.23919 319.65564 DYNA INTERN> 83.17379 110.72230 0.00000 39.47150 29.96883 DYNA EXTERN> -177.03293 -1186.10325 0.00000 -149.66687 0.00000 DYNA PRESS> 0.00000 -213.10376 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 -998.43113 248.56731 -1246.99844 301.04636 DYNA PROP> 20.22945 -995.49161 254.98894 2.93952 -189.47889 DYNA INTERN> 75.60159 117.24536 0.00000 38.88814 30.41042 DYNA EXTERN> -165.57718 -1199.15618 0.00000 -144.41059 0.00000 DYNA PRESS> 0.00000 126.31926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.43113 248.56731 -1246.99844 301.04636 DYNA PROP> 20.22945 -995.25064 254.98894 3.18048 -189.47889 DYNA INTERN> 75.60159 117.24536 0.00000 38.88814 30.41042 DYNA EXTERN> -165.57718 -1199.15618 0.00000 -144.41059 0.00000 DYNA PRESS> 0.00000 126.31926 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 -997.31210 246.03749 -1243.34959 297.98242 DYNA PROP> 21.43870 -995.56509 253.43236 1.74701 248.43453 DYNA INTERN> 79.01410 122.33522 0.00000 33.61666 39.38873 DYNA EXTERN> -181.51318 -1190.12135 0.00000 -146.06976 0.00000 DYNA PRESS> 0.00000 -165.62302 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 -998.05091 263.04053 -1261.09144 318.57525 DYNA PROP> 20.17175 -995.44508 269.67106 2.60583 232.54815 DYNA INTERN> 69.43211 111.58511 0.00000 36.02587 33.74293 DYNA EXTERN> -179.64359 -1187.43432 0.00000 -144.79956 0.00000 DYNA PRESS> 0.00000 -155.03210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.86521 245.78244 -1243.64765 297.67352 AVER PROP> 20.77854 -995.55531 252.71139 2.30990 248.73564 AVER INTERN> 76.64154 111.09349 0.00000 43.27235 35.94014 AVER EXTERN> -175.92105 -1186.07293 0.00000 -148.60119 0.00000 AVER PRESS> 0.00000 -165.82376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1966.00000 0.34592 8.16127 8.37206 9.88433 FLUC PROP> 0.54458 0.05558 7.95477 0.37323 278.42763 FLUC INTERN> 5.86545 6.74250 0.00000 4.82046 4.55553 FLUC EXTERN> 7.73578 6.59951 0.00000 2.43938 0.00000 FLUC PRESS> 0.00000 185.61842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.45001086E-05 5.45001086E-05 E AT STEP 0 : -995.58258 -995.58258 CORR. COEFFICIENT : 0.28307853 0.28307853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.05091 263.04053 -1261.09144 318.57525 DYNA PROP> 20.17175 -994.19194 269.67106 3.85897 232.54815 DYNA INTERN> 69.43211 111.58511 0.00000 36.02587 33.74293 DYNA EXTERN> -179.64359 -1187.43432 0.00000 -144.79956 0.00000 DYNA PRESS> 0.00000 -155.03210 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 -997.56306 241.49127 -1239.05432 292.47637 DYNA PROP> 21.48308 -995.62958 248.73199 1.93348 16.64807 DYNA INTERN> 75.27410 119.40870 0.00000 37.22511 38.68951 DYNA EXTERN> -179.01215 -1182.69191 0.00000 -147.94769 0.00000 DYNA PRESS> 0.00000 -11.09871 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 -997.48096 234.52632 -1232.00728 284.04094 DYNA PROP> 21.23106 -995.64331 241.63253 1.83765 432.08499 DYNA INTERN> 83.95748 124.97542 0.00000 37.33857 34.74287 DYNA EXTERN> -188.06639 -1169.04194 0.00000 -155.91330 0.00000 DYNA PRESS> 0.00000 -288.05666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.48096 234.52632 -1232.00728 284.04094 DYNA PROP> 21.23106 -996.30802 241.63253 1.17294 432.08499 DYNA INTERN> 83.95748 124.97542 0.00000 37.33857 34.74287 DYNA EXTERN> -188.06639 -1169.04194 0.00000 -155.91330 0.00000 DYNA PRESS> 0.00000 -288.05666 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 -997.91042 254.78575 -1252.69616 308.57766 DYNA PROP> 19.83744 -995.53155 261.38935 2.37887 514.61310 DYNA INTERN> 75.05138 110.27595 0.00000 35.22114 31.49437 DYNA EXTERN> -177.92101 -1171.75306 0.00000 -155.06492 0.00000 DYNA PRESS> 0.00000 -343.07540 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 -997.73565 252.09410 -1249.82975 305.31774 DYNA PROP> 20.72238 -995.47113 258.89920 2.26452 267.01826 DYNA INTERN> 83.99757 107.05964 0.00000 44.27536 33.84956 DYNA EXTERN> -182.38438 -1187.57849 0.00000 -149.04901 0.00000 DYNA PRESS> 0.00000 -178.01218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.73565 252.09410 -1249.82975 305.31774 DYNA PROP> 20.72238 -996.40179 258.89920 1.33386 267.01826 DYNA INTERN> 83.99757 107.05964 0.00000 44.27536 33.84956 DYNA EXTERN> -182.38438 -1187.57849 0.00000 -149.04901 0.00000 DYNA PRESS> 0.00000 -178.01218 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 -997.47148 242.67304 -1240.14452 293.90766 DYNA PROP> 21.52992 -995.60529 250.01911 1.86619 390.53882 DYNA INTERN> 90.50731 115.73373 0.00000 32.48635 37.48234 DYNA EXTERN> -176.37248 -1188.39421 0.00000 -151.58756 0.00000 DYNA PRESS> 0.00000 -260.35922 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 -997.55094 241.69287 -1239.24381 292.72054 DYNA PROP> 21.40507 -995.59157 248.94770 1.95937 131.26878 DYNA INTERN> 77.15093 116.47934 0.00000 44.40485 37.86839 DYNA EXTERN> -188.46514 -1173.55391 0.00000 -153.12827 0.00000 DYNA PRESS> 0.00000 -87.51252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55094 241.69287 -1239.24381 292.72054 DYNA PROP> 21.40507 -994.57014 248.94770 2.98080 131.26878 DYNA INTERN> 77.15093 116.47934 0.00000 44.40485 37.86839 DYNA EXTERN> -188.46514 -1173.55391 0.00000 -153.12827 0.00000 DYNA PRESS> 0.00000 -87.51252 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 -998.28216 251.79873 -1250.08089 304.96001 DYNA PROP> 19.64819 -995.40275 258.13011 2.87941 347.86957 DYNA INTERN> 66.87057 112.88568 0.00000 42.60260 35.22761 DYNA EXTERN> -186.24439 -1172.14164 0.00000 -149.28133 0.00000 DYNA PRESS> 0.00000 -231.91305 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 -997.87809 266.97741 -1264.85550 323.34330 DYNA PROP> 20.62249 -995.47980 273.71502 2.39829 342.48122 DYNA INTERN> 75.51408 105.77866 0.00000 32.27374 33.54479 DYNA EXTERN> -183.53109 -1182.86849 0.00000 -145.56718 0.00000 DYNA PRESS> 0.00000 -228.32081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87809 266.97741 -1264.85550 323.34330 DYNA PROP> 20.62249 -995.69936 273.71502 2.17873 342.48122 DYNA INTERN> 75.51408 105.77866 0.00000 32.27374 33.54479 DYNA EXTERN> -183.53109 -1182.86849 0.00000 -145.56718 0.00000 DYNA PRESS> 0.00000 -228.32081 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 -997.46460 248.04289 -1245.50749 300.41122 DYNA PROP> 20.64316 -995.55245 255.07142 1.91215 636.22478 DYNA INTERN> 79.72839 119.04470 0.00000 34.33708 44.97820 DYNA EXTERN> -195.47595 -1181.56785 0.00000 -146.55207 0.00000 DYNA PRESS> 0.00000 -424.14985 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 -997.51572 243.16684 -1240.68256 294.50570 DYNA PROP> 20.46796 -995.46601 250.00541 2.04971 396.66516 DYNA INTERN> 82.91515 117.79156 0.00000 43.77079 34.51805 DYNA EXTERN> -172.22687 -1204.05716 0.00000 -143.39407 0.00000 DYNA PRESS> 0.00000 -264.44344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.79478 246.79001 -1244.58480 298.89382 AVER PROP> 20.51362 -995.51928 253.61962 2.27550 262.52672 AVER INTERN> 75.71749 113.92693 0.00000 39.24548 36.84196 AVER EXTERN> -178.16488 -1182.42881 0.00000 -149.72298 0.00000 AVER PRESS> 0.00000 -175.01781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1968.00000 0.33037 8.65044 8.83970 10.47677 FLUC PROP> 0.55371 0.06434 8.48508 0.35245 262.13287 FLUC INTERN> 5.85828 6.97267 0.00000 4.99599 4.25812 FLUC EXTERN> 6.71852 8.33018 0.00000 3.93145 0.00000 FLUC PRESS> 0.00000 174.75525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21112426E-04 1.21112426E-04 E AT STEP 0 : -995.57990 -995.57990 CORR. COEFFICIENT : 0.54341090 0.54341090 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51572 243.16684 -1240.68256 294.50570 DYNA PROP> 20.46796 -995.94077 250.00541 1.57495 396.66516 DYNA INTERN> 82.91515 117.79156 0.00000 43.77079 34.51805 DYNA EXTERN> -172.22687 -1204.05716 0.00000 -143.39407 0.00000 DYNA PRESS> 0.00000 -264.44344 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 -997.68317 251.07834 -1248.76150 304.08753 DYNA PROP> 20.03574 -995.46647 257.80004 2.21670 404.55892 DYNA INTERN> 72.23748 119.63334 0.00000 38.58496 31.29657 DYNA EXTERN> -175.09240 -1189.44233 0.00000 -145.97912 0.00000 DYNA PRESS> 0.00000 -269.70594 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 -998.76694 280.69225 -1279.45919 339.95370 DYNA PROP> 18.85871 -995.41730 286.32131 3.34965 199.45311 DYNA INTERN> 66.72359 96.71783 0.00000 36.32558 26.42956 DYNA EXTERN> -179.00494 -1180.89699 0.00000 -145.75381 0.00000 DYNA PRESS> 0.00000 -132.96874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.76694 280.69225 -1279.45919 339.95370 DYNA PROP> 18.85871 -998.23764 286.32131 0.52930 199.45311 DYNA INTERN> 66.72359 96.71783 0.00000 36.32558 26.42956 DYNA EXTERN> -179.00494 -1180.89699 0.00000 -145.75381 0.00000 DYNA PRESS> 0.00000 -132.96874 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 -996.84602 233.75786 -1230.60389 283.11024 DYNA PROP> 21.17081 -995.53967 241.26126 1.30636 409.68177 DYNA INTERN> 85.73947 128.15729 0.00000 40.46929 29.43060 DYNA EXTERN> -191.56772 -1176.66490 0.00000 -146.16790 0.00000 DYNA PRESS> 0.00000 -273.12118 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 -997.97471 248.23913 -1246.21383 300.64888 DYNA PROP> 19.80428 -995.48541 254.78195 2.48930 443.01465 DYNA INTERN> 79.92377 110.26783 0.00000 38.19324 33.70603 DYNA EXTERN> -179.95010 -1178.85084 0.00000 -149.50376 0.00000 DYNA PRESS> 0.00000 -295.34310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.97471 248.23913 -1246.21383 300.64888 DYNA PROP> 19.80428 -994.91593 254.78195 3.05878 443.01465 DYNA INTERN> 79.92377 110.26783 0.00000 38.19324 33.70603 DYNA EXTERN> -179.95010 -1178.85084 0.00000 -149.50376 0.00000 DYNA PRESS> 0.00000 -295.34310 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 -997.59792 239.52540 -1237.12332 290.09546 DYNA PROP> 20.85937 -995.66767 246.62437 1.93026 665.84633 DYNA INTERN> 84.94400 115.72345 0.00000 34.32464 29.91514 DYNA EXTERN> -171.66765 -1174.63810 0.00000 -155.72480 0.00000 DYNA PRESS> 0.00000 -443.89755 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 -997.40225 231.07356 -1228.47581 279.85922 DYNA PROP> 21.16855 -995.61496 238.11583 1.78729 337.06412 DYNA INTERN> 89.67060 113.39672 0.00000 34.90579 36.68653 DYNA EXTERN> -167.00225 -1185.36522 0.00000 -150.76799 0.00000 DYNA PRESS> 0.00000 -224.70941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40225 231.07356 -1228.47581 279.85922 DYNA PROP> 21.16855 -995.26761 238.11583 2.13464 337.06412 DYNA INTERN> 89.67060 113.39672 0.00000 34.90579 36.68653 DYNA EXTERN> -167.00225 -1185.36522 0.00000 -150.76799 0.00000 DYNA PRESS> 0.00000 -224.70941 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 -997.54452 236.19570 -1233.74022 286.06277 DYNA PROP> 20.81412 -995.50327 243.37210 2.04125 210.78200 DYNA INTERN> 76.88636 119.76858 0.00000 36.18351 29.02706 DYNA EXTERN> -168.89610 -1177.76777 0.00000 -148.94187 0.00000 DYNA PRESS> 0.00000 -140.52134 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 -997.15225 220.25472 -1217.40698 266.75624 DYNA PROP> 22.00293 -995.48814 227.65929 1.66411 139.36262 DYNA INTERN> 91.19610 103.05960 0.00000 43.22047 37.14837 DYNA EXTERN> -165.66351 -1183.07735 0.00000 -143.29066 0.00000 DYNA PRESS> 0.00000 -92.90841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984800 1969.60000 -997.15225 220.25472 -1217.40698 266.75624 DYNA PROP> 22.00293 -992.90593 227.65929 4.24632 139.36262 DYNA INTERN> 91.19610 103.05960 0.00000 43.22047 37.14837 DYNA EXTERN> -165.66351 -1183.07735 0.00000 -143.29066 0.00000 DYNA PRESS> 0.00000 -92.90841 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 -997.42988 241.84114 -1239.27102 292.90011 DYNA PROP> 20.90209 -995.48719 249.11079 1.94269 -250.00276 DYNA INTERN> 65.79565 125.86424 0.00000 42.07276 33.13781 DYNA EXTERN> -173.44525 -1189.18612 0.00000 -143.51011 0.00000 DYNA PRESS> 0.00000 166.66851 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 -997.51356 243.27468 -1240.78824 294.63631 DYNA PROP> 21.36390 -995.53717 250.54161 1.97639 676.11416 DYNA INTERN> 84.08049 114.52808 0.00000 37.81284 35.21658 DYNA EXTERN> -178.42029 -1186.94641 0.00000 -147.05952 0.00000 DYNA PRESS> 0.00000 -450.74277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.76045 243.94403 -1241.70449 295.44698 AVER PROP> 20.63678 -995.49484 250.74087 2.26561 255.89954 AVER INTERN> 77.59135 112.92362 0.00000 40.42856 34.74052 AVER EXTERN> -177.81238 -1182.33078 0.00000 -147.24538 0.00000 AVER PRESS> 0.00000 -170.59969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1970.00000 0.38881 8.45929 8.70586 10.24527 FLUC PROP> 0.68046 0.06931 8.20926 0.41990 276.96717 FLUC INTERN> 6.23148 6.70629 0.00000 5.00000 3.85920 FLUC EXTERN> 6.75514 5.98580 0.00000 3.44253 0.00000 FLUC PRESS> 0.00000 184.64478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.15452772E-05 3.15452772E-05 E AT STEP 0 : -995.51063 -995.51063 CORR. COEFFICIENT : 0.13139069 0.13139069 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.51356 243.27468 -1240.78824 294.63631 DYNA PROP> 21.36390 -995.36701 250.54161 2.14655 676.11416 DYNA INTERN> 84.08049 114.52808 0.00000 37.81284 35.21658 DYNA EXTERN> -178.42029 -1186.94641 0.00000 -147.05952 0.00000 DYNA PRESS> 0.00000 -450.74277 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 -996.94818 223.02621 -1219.97439 270.11286 DYNA PROP> 22.42253 -995.54115 230.63874 1.40703 409.27939 DYNA INTERN> 89.38623 124.57651 0.00000 39.98209 34.05642 DYNA EXTERN> -178.39694 -1182.20044 0.00000 -147.37827 0.00000 DYNA PRESS> 0.00000 -272.85293 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 -997.80593 243.49993 -1241.30586 294.90912 DYNA PROP> 20.83226 -995.41778 250.32007 2.38814 146.01907 DYNA INTERN> 80.39848 109.51554 0.00000 47.26226 31.22051 DYNA EXTERN> -183.82457 -1179.42346 0.00000 -146.45461 0.00000 DYNA PRESS> 0.00000 -97.34605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.80593 243.49993 -1241.30586 294.90912 DYNA PROP> 20.83226 -993.84698 250.32007 3.95894 146.01907 DYNA INTERN> 80.39848 109.51554 0.00000 47.26226 31.22051 DYNA EXTERN> -183.82457 -1179.42346 0.00000 -146.45461 0.00000 DYNA PRESS> 0.00000 -97.34605 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 -998.01131 255.26981 -1253.28112 309.16393 DYNA PROP> 20.76795 -995.43212 261.88054 2.57920 195.27813 DYNA INTERN> 75.57236 108.71186 0.00000 43.17019 29.96793 DYNA EXTERN> -183.48355 -1178.89085 0.00000 -148.32907 0.00000 DYNA PRESS> 0.00000 -130.18542 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 -997.61850 233.90250 -1231.52099 283.28542 DYNA PROP> 21.42065 -995.62672 241.13765 1.99177 365.42432 DYNA INTERN> 83.60381 119.25826 0.00000 43.69058 32.87567 DYNA EXTERN> -178.15491 -1180.12333 0.00000 -152.67108 0.00000 DYNA PRESS> 0.00000 -243.61621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61850 233.90250 -1231.52099 283.28542 DYNA PROP> 21.42065 -995.75321 241.13765 1.86529 365.42432 DYNA INTERN> 83.60381 119.25826 0.00000 43.69058 32.87567 DYNA EXTERN> -178.15491 -1180.12333 0.00000 -152.67108 0.00000 DYNA PRESS> 0.00000 -243.61621 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 -998.41301 246.15268 -1244.56569 298.12193 DYNA PROP> 19.89284 -995.58637 252.52623 2.82664 253.83171 DYNA INTERN> 66.17412 117.29107 0.00000 41.74519 36.80079 DYNA EXTERN> -174.89833 -1177.96613 0.00000 -153.71239 0.00000 DYNA PRESS> 0.00000 -169.22114 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 -997.29999 212.91693 -1210.21691 257.86924 DYNA PROP> 22.39657 -995.63909 220.60769 1.66089 436.31047 DYNA INTERN> 92.61803 118.23468 0.00000 50.08285 32.33440 DYNA EXTERN> -181.86240 -1168.80529 0.00000 -152.81918 0.00000 DYNA PRESS> 0.00000 -290.87365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.29999 212.91693 -1210.21691 257.86924 DYNA PROP> 22.39657 -995.99242 220.60769 1.30757 436.31047 DYNA INTERN> 92.61803 118.23468 0.00000 50.08285 32.33440 DYNA EXTERN> -181.86240 -1168.80529 0.00000 -152.81918 0.00000 DYNA PRESS> 0.00000 -290.87365 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 -997.88077 246.81050 -1244.69127 298.91863 DYNA PROP> 21.23659 -995.44979 253.79146 2.43099 233.90262 DYNA INTERN> 78.75387 113.51711 0.00000 39.05581 33.12661 DYNA EXTERN> -179.45767 -1180.37512 0.00000 -149.31187 0.00000 DYNA PRESS> 0.00000 -155.93508 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 -998.44232 249.68159 -1248.12391 302.39588 DYNA PROP> 20.14973 -995.37607 255.94217 3.06625 -358.43366 DYNA INTERN> 77.72583 107.34799 0.00000 38.02411 40.24382 DYNA EXTERN> -168.78065 -1194.93786 0.00000 -147.74715 0.00000 DYNA PRESS> 0.00000 238.95577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44232 249.68159 -1248.12391 302.39588 DYNA PROP> 20.14973 -996.48696 255.94217 1.95536 -358.43366 DYNA INTERN> 77.72583 107.34799 0.00000 38.02411 40.24382 DYNA EXTERN> -168.78065 -1194.93786 0.00000 -147.74715 0.00000 DYNA PRESS> 0.00000 238.95577 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 -997.45860 236.13396 -1233.59255 285.98800 DYNA PROP> 22.41452 -995.51827 243.69992 1.94032 28.04326 DYNA INTERN> 91.24088 113.50755 0.00000 33.91262 34.28141 DYNA EXTERN> -175.83383 -1182.92770 0.00000 -147.77349 0.00000 DYNA PRESS> 0.00000 -18.69551 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 -997.98439 247.65768 -1245.64207 299.94468 DYNA PROP> 21.04258 -995.39127 254.52786 2.59312 309.97852 DYNA INTERN> 80.30902 107.24782 0.00000 43.94916 40.62708 DYNA EXTERN> -188.39243 -1180.73150 0.00000 -148.65122 0.00000 DYNA PRESS> 0.00000 -206.65234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.81765 244.23233 -1242.04998 295.79615 AVER PROP> 21.20382 -995.49413 251.19847 2.32352 250.78752 AVER INTERN> 80.43091 111.31708 0.00000 39.50149 35.12293 AVER EXTERN> -177.59049 -1181.20403 0.00000 -149.62787 0.00000 AVER PRESS> 0.00000 -167.19168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1972.00000 0.37105 8.45590 8.69485 10.24116 FLUC PROP> 0.63920 0.07549 8.24432 0.39940 259.17142 FLUC INTERN> 6.16567 6.56932 0.00000 4.63197 4.28686 FLUC EXTERN> 7.57938 6.83302 0.00000 2.61362 0.00000 FLUC PRESS> 0.00000 172.78095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.39450606E-06 5.39450606E-06 E AT STEP 0 : -995.49683 -995.49683 CORR. COEFFICIENT : 2.06279989E-02 2.06279989E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98439 247.65768 -1245.64207 299.94468 DYNA PROP> 21.04258 -992.42097 254.52786 5.56342 309.97852 DYNA INTERN> 80.30902 107.24782 0.00000 43.94916 40.62708 DYNA EXTERN> -188.39243 -1180.73150 0.00000 -148.65122 0.00000 DYNA PRESS> 0.00000 -206.65234 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 -997.50396 236.78929 -1234.29325 286.78169 DYNA PROP> 22.02796 -995.46725 244.24901 2.03670 430.04673 DYNA INTERN> 83.19447 125.10503 0.00000 36.22743 39.97360 DYNA EXTERN> -181.64411 -1191.06624 0.00000 -146.08344 0.00000 DYNA PRESS> 0.00000 -286.69782 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 -997.79802 244.68409 -1242.48211 296.34329 DYNA PROP> 21.04881 -995.38795 251.65822 2.41006 367.76780 DYNA INTERN> 86.95658 105.16076 0.00000 44.59464 36.98970 DYNA EXTERN> -187.23299 -1183.51347 0.00000 -145.43732 0.00000 DYNA PRESS> 0.00000 -245.17853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79802 244.68409 -1242.48211 296.34329 DYNA PROP> 21.04881 -995.35776 251.65822 2.44026 367.76780 DYNA INTERN> 86.95658 105.16076 0.00000 44.59464 36.98970 DYNA EXTERN> -187.23299 -1183.51347 0.00000 -145.43732 0.00000 DYNA PRESS> 0.00000 -245.17853 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 -997.63690 243.85374 -1241.49065 295.33763 DYNA PROP> 21.62878 -995.36594 250.93923 2.27096 589.29193 DYNA INTERN> 86.91497 103.00842 0.00000 40.78440 38.39336 DYNA EXTERN> -175.79697 -1189.87553 0.00000 -144.91930 0.00000 DYNA PRESS> 0.00000 -392.86129 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 -997.42785 243.73678 -1241.16463 295.19598 DYNA PROP> 20.94446 -995.40077 250.82499 2.02708 457.39769 DYNA INTERN> 83.92503 103.72945 0.00000 43.41815 40.72252 DYNA EXTERN> -177.60458 -1189.69357 0.00000 -145.66162 0.00000 DYNA PRESS> 0.00000 -304.93180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.42785 243.73678 -1241.16463 295.19598 DYNA PROP> 20.94446 -994.38411 250.82499 3.04374 457.39769 DYNA INTERN> 83.92503 103.72945 0.00000 43.41815 40.72252 DYNA EXTERN> -177.60458 -1189.69357 0.00000 -145.66162 0.00000 DYNA PRESS> 0.00000 -304.93180 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 -997.74787 240.33471 -1238.08257 291.07563 DYNA PROP> 20.82523 -995.39268 247.06281 2.35518 32.42686 DYNA INTERN> 73.43244 109.71880 0.00000 50.66217 36.21332 DYNA EXTERN> -175.78566 -1186.51029 0.00000 -145.81335 0.00000 DYNA PRESS> 0.00000 -21.61791 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 -997.35392 241.87035 -1239.22427 292.93549 DYNA PROP> 22.10300 -995.51543 249.03098 1.83849 679.50606 DYNA INTERN> 83.25298 116.10075 0.00000 39.20232 34.02883 DYNA EXTERN> -179.54427 -1186.95978 0.00000 -145.30510 0.00000 DYNA PRESS> 0.00000 -453.00404 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> 986600 1973.20000 -997.35392 241.87035 -1239.22427 292.93549 DYNA PROP> 22.10300 -995.41215 249.03098 1.94176 679.50606 DYNA INTERN> 83.25298 116.10075 0.00000 39.20232 34.02883 DYNA EXTERN> -179.54427 -1186.95978 0.00000 -145.30510 0.00000 DYNA PRESS> 0.00000 -453.00404 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 -998.32318 252.36430 -1250.68748 305.64499 DYNA PROP> 20.11872 -995.33889 258.61805 2.98429 740.21524 DYNA INTERN> 83.89718 108.01102 0.00000 43.37612 27.72345 DYNA EXTERN> -181.08225 -1187.82883 0.00000 -144.78417 0.00000 DYNA PRESS> 0.00000 -493.47683 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 -998.13906 250.10475 -1248.24382 302.90839 DYNA PROP> 20.55294 -995.53884 256.73275 2.60023 77.23243 DYNA INTERN> 78.36470 107.90634 0.00000 30.47383 36.16982 DYNA EXTERN> -171.15966 -1182.92329 0.00000 -147.07555 0.00000 DYNA PRESS> 0.00000 -51.48829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.13906 250.10475 -1248.24382 302.90839 DYNA PROP> 20.55294 -996.17736 256.73275 1.96170 77.23243 DYNA INTERN> 78.36470 107.90634 0.00000 30.47383 36.16982 DYNA EXTERN> -171.15966 -1182.92329 0.00000 -147.07555 0.00000 DYNA PRESS> 0.00000 -51.48829 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 -997.87402 245.72703 -1243.60104 297.60641 DYNA PROP> 20.41001 -995.49912 252.73915 2.37490 228.59467 DYNA INTERN> 72.85651 111.90977 0.00000 37.15314 34.51488 DYNA EXTERN> -173.23672 -1182.78257 0.00000 -144.01606 0.00000 DYNA PRESS> 0.00000 -152.39645 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 -997.82891 249.75374 -1247.58265 302.48328 DYNA PROP> 21.65181 -995.39602 256.72471 2.43288 183.62038 DYNA INTERN> 82.10428 96.41349 0.00000 44.66818 30.68235 DYNA EXTERN> -175.13212 -1181.50006 0.00000 -144.81877 0.00000 DYNA PRESS> 0.00000 -122.41358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.74396 244.40273 -1242.14669 296.00252 AVER PROP> 21.18948 -995.42698 251.35601 2.31698 253.70553 AVER INTERN> 79.52098 110.19262 0.00000 41.42727 35.23838 AVER EXTERN> -177.22096 -1186.19020 0.00000 -145.11478 0.00000 AVER PRESS> 0.00000 -169.13702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1974.00000 0.40875 8.60001 8.86768 10.41569 FLUC PROP> 0.70073 0.07141 8.36930 0.44104 258.86583 FLUC INTERN> 6.22547 6.81793 0.00000 5.02855 4.17296 FLUC EXTERN> 6.13281 6.34745 0.00000 1.31150 0.00000 FLUC PRESS> 0.00000 172.57722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.65796299E-05 -3.65796299E-05 E AT STEP 0 : -995.40867 -995.40867 CORR. COEFFICIENT : -0.14787054 -0.14787054 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82891 249.75374 -1247.58265 302.48328 DYNA PROP> 21.65181 -994.32147 256.72471 3.50743 183.62038 DYNA INTERN> 82.10428 96.41349 0.00000 44.66818 30.68235 DYNA EXTERN> -175.13212 -1181.50006 0.00000 -144.81877 0.00000 DYNA PRESS> 0.00000 -122.41358 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 -997.78190 241.32959 -1239.11149 292.28057 DYNA PROP> 21.71736 -995.28848 248.57262 2.49342 185.30547 DYNA INTERN> 86.17642 112.33670 0.00000 35.17988 30.39769 DYNA EXTERN> -168.51043 -1190.90125 0.00000 -143.79051 0.00000 DYNA PRESS> 0.00000 -123.53698 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 -997.76162 235.55463 -1233.31625 285.28636 DYNA PROP> 21.04917 -995.42083 242.79454 2.34079 527.07308 DYNA INTERN> 73.28442 125.16563 0.00000 44.63810 29.23776 DYNA EXTERN> -170.33942 -1187.87239 0.00000 -147.43035 0.00000 DYNA PRESS> 0.00000 -351.38205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.76162 235.55463 -1233.31625 285.28636 DYNA PROP> 21.04917 -995.62426 242.79454 2.13735 527.07308 DYNA INTERN> 73.28442 125.16563 0.00000 44.63810 29.23776 DYNA EXTERN> -170.33942 -1187.87239 0.00000 -147.43035 0.00000 DYNA PRESS> 0.00000 -351.38205 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 -998.31610 260.96968 -1259.28578 316.06719 DYNA PROP> 20.42483 -995.34912 267.59482 2.96698 41.64047 DYNA INTERN> 66.16790 115.99740 0.00000 33.30449 35.84025 DYNA EXTERN> -176.72555 -1187.65152 0.00000 -146.21877 0.00000 DYNA PRESS> 0.00000 -27.76032 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 -997.32750 235.85212 -1233.17962 285.64666 DYNA PROP> 21.97094 -995.40779 243.41442 1.91971 169.36549 DYNA INTERN> 79.53057 127.45783 0.00000 34.59725 34.64113 DYNA EXTERN> -175.46084 -1188.54393 0.00000 -145.40164 0.00000 DYNA PRESS> 0.00000 -112.91033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.32750 235.85212 -1233.17962 285.64666 DYNA PROP> 21.97094 -998.12561 243.41442 -0.79811 169.36549 DYNA INTERN> 79.53057 127.45783 0.00000 34.59725 34.64113 DYNA EXTERN> -175.46084 -1188.54393 0.00000 -145.40164 0.00000 DYNA PRESS> 0.00000 -112.91033 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 -998.21812 254.60176 -1252.81988 308.35483 DYNA PROP> 20.71810 -995.40761 261.36385 2.81051 566.54684 DYNA INTERN> 77.73593 105.34167 0.00000 46.75655 25.79163 DYNA EXTERN> -175.98466 -1183.18118 0.00000 -149.27981 0.00000 DYNA PRESS> 0.00000 -377.69790 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 -997.54748 238.48620 -1236.03367 288.83685 DYNA PROP> 21.56098 -995.52897 245.81312 2.01850 398.11158 DYNA INTERN> 84.87984 110.42979 0.00000 39.08163 31.12121 DYNA EXTERN> -182.60503 -1171.23521 0.00000 -147.70591 0.00000 DYNA PRESS> 0.00000 -265.40772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54748 238.48620 -1236.03367 288.83685 DYNA PROP> 21.56098 -996.38186 245.81312 1.16561 398.11158 DYNA INTERN> 84.87984 110.42979 0.00000 39.08163 31.12121 DYNA EXTERN> -182.60503 -1171.23521 0.00000 -147.70591 0.00000 DYNA PRESS> 0.00000 -265.40772 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 -997.61187 244.11457 -1241.72644 295.65353 DYNA PROP> 21.70281 -995.42713 251.13532 2.18474 325.26418 DYNA INTERN> 84.36761 110.54028 0.00000 35.30894 31.69257 DYNA EXTERN> -179.32603 -1175.49762 0.00000 -148.81220 0.00000 DYNA PRESS> 0.00000 -216.84279 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 -997.73380 250.44497 -1248.17876 303.32043 DYNA PROP> 20.66336 -995.33467 256.94720 2.39913 89.56280 DYNA INTERN> 81.18631 110.42106 0.00000 37.36639 28.41661 DYNA EXTERN> -175.05365 -1185.24975 0.00000 -145.26574 0.00000 DYNA PRESS> 0.00000 -59.70853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987800 1975.60000 -997.73380 250.44497 -1248.17876 303.32043 DYNA PROP> 20.66336 -992.48775 256.94720 5.24605 89.56280 DYNA INTERN> 81.18631 110.42106 0.00000 37.36639 28.41661 DYNA EXTERN> -175.05365 -1185.24975 0.00000 -145.26574 0.00000 DYNA PRESS> 0.00000 -59.70853 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 -998.00526 262.64951 -1260.65477 318.10168 DYNA PROP> 19.40788 -995.32099 268.72175 2.68427 519.99559 DYNA INTERN> 66.17209 119.00167 0.00000 34.83451 31.28385 DYNA EXTERN> -179.40411 -1185.51077 0.00000 -147.03200 0.00000 DYNA PRESS> 0.00000 -346.66373 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 -997.10208 255.36030 -1252.46238 309.27352 DYNA PROP> 20.48513 -995.41537 262.19044 1.68671 84.04276 DYNA INTERN> 75.42202 103.16396 0.00000 35.31314 30.31724 DYNA EXTERN> -170.56542 -1178.94256 0.00000 -147.17077 0.00000 DYNA PRESS> 0.00000 -56.02850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.70313 244.75419 -1242.45733 296.42819 AVER PROP> 21.15331 -995.37072 251.75440 2.33241 245.61431 AVER INTERN> 79.21232 113.57278 0.00000 37.40897 33.97558 AVER EXTERN> -174.51024 -1185.78319 0.00000 -146.33354 0.00000 AVER PRESS> 0.00000 -163.74288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1976.00000 0.39535 8.87842 9.11133 10.75288 FLUC PROP> 0.69866 0.06833 8.61924 0.42126 248.17749 FLUC INTERN> 6.08802 7.08766 0.00000 4.95443 3.88714 FLUC EXTERN> 5.88564 5.31857 0.00000 1.50213 0.00000 FLUC PRESS> 0.00000 165.45166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63192229E-05 1.63192229E-05 E AT STEP 0 : -995.37889 -995.37889 CORR. COEFFICIENT : 6.89449002E-02 6.89449002E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10208 255.36030 -1252.46238 309.27352 DYNA PROP> 20.48513 -996.03194 262.19044 1.07015 84.04276 DYNA INTERN> 75.42202 103.16396 0.00000 35.31314 30.31724 DYNA EXTERN> -170.56542 -1178.94256 0.00000 -147.17077 0.00000 DYNA PRESS> 0.00000 -56.02850 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 -997.28749 242.90303 -1240.19052 294.18619 DYNA PROP> 21.29591 -995.30585 249.42120 1.98164 226.40627 DYNA INTERN> 86.50121 95.79910 0.00000 43.90060 34.41901 DYNA EXTERN> -164.65938 -1190.85556 0.00000 -145.29551 0.00000 DYNA PRESS> 0.00000 -150.93752 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 -997.92517 253.65227 -1251.57744 307.20488 DYNA PROP> 20.07927 -995.34283 259.63931 2.58234 233.83611 DYNA INTERN> 73.22521 112.99317 0.00000 39.82094 24.48743 DYNA EXTERN> -164.61765 -1188.36971 0.00000 -149.11683 0.00000 DYNA PRESS> 0.00000 -155.89074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.92517 253.65227 -1251.57744 307.20488 DYNA PROP> 20.07927 -996.19651 259.63931 1.72866 233.83611 DYNA INTERN> 73.22521 112.99317 0.00000 39.82094 24.48743 DYNA EXTERN> -164.61765 -1188.36971 0.00000 -149.11683 0.00000 DYNA PRESS> 0.00000 -155.89074 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 -997.15338 238.10218 -1235.25556 288.37177 DYNA PROP> 20.54493 -995.44781 244.85130 1.70557 192.92296 DYNA INTERN> 66.17794 128.84948 0.00000 32.56809 39.68473 DYNA EXTERN> -163.61071 -1190.77214 0.00000 -148.15297 0.00000 DYNA PRESS> 0.00000 -128.61531 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 -997.14993 249.87476 -1247.02469 302.62984 DYNA PROP> 21.01291 -995.45689 256.68286 1.69304 292.17027 DYNA INTERN> 71.54984 111.04816 0.00000 34.78325 36.62599 DYNA EXTERN> -172.85400 -1177.35016 0.00000 -150.82778 0.00000 DYNA PRESS> 0.00000 -194.78018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.14993 249.87476 -1247.02469 302.62984 DYNA PROP> 21.01291 -993.24544 256.68286 3.90450 292.17027 DYNA INTERN> 71.54984 111.04816 0.00000 34.78325 36.62599 DYNA EXTERN> -172.85400 -1177.35016 0.00000 -150.82778 0.00000 DYNA PRESS> 0.00000 -194.78018 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 -997.80640 248.49193 -1246.29833 300.95507 DYNA PROP> 19.88738 -995.41838 254.53495 2.38802 515.02725 DYNA INTERN> 80.38888 101.24021 0.00000 42.88176 30.25192 DYNA EXTERN> -174.97376 -1170.76255 0.00000 -155.32479 0.00000 DYNA PRESS> 0.00000 -343.35150 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 -997.79849 257.13375 -1254.93225 311.42140 DYNA PROP> 20.56174 -995.57849 263.68925 2.22001 174.25102 DYNA INTERN> 74.98043 105.58617 0.00000 35.87813 43.54973 DYNA EXTERN> -168.03253 -1193.30386 0.00000 -153.59031 0.00000 DYNA PRESS> 0.00000 -116.16735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.79849 257.13375 -1254.93225 311.42140 DYNA PROP> 20.56174 -997.73203 263.68925 0.06647 174.25102 DYNA INTERN> 74.98043 105.58617 0.00000 35.87813 43.54973 DYNA EXTERN> -168.03253 -1193.30386 0.00000 -153.59031 0.00000 DYNA PRESS> 0.00000 -116.16735 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 -997.95666 253.17478 -1251.13144 306.62658 DYNA PROP> 19.78053 -995.36973 259.60611 2.58693 75.57600 DYNA INTERN> 67.06469 110.80325 0.00000 39.53169 31.33215 DYNA EXTERN> -172.42408 -1176.85722 0.00000 -150.58193 0.00000 DYNA PRESS> 0.00000 -50.38400 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 -998.35915 245.43032 -1243.78948 297.24707 DYNA PROP> 19.42599 -995.38711 251.46105 2.97204 -21.62483 DYNA INTERN> 65.96537 124.09894 0.00000 32.67456 30.45880 DYNA EXTERN> -173.11766 -1171.67680 0.00000 -152.19269 0.00000 DYNA PRESS> 0.00000 14.41655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.35915 245.43032 -1243.78948 297.24707 DYNA PROP> 19.42599 -998.05404 251.46105 0.30512 -21.62483 DYNA INTERN> 65.96537 124.09894 0.00000 32.67456 30.45880 DYNA EXTERN> -173.11766 -1171.67680 0.00000 -152.19269 0.00000 DYNA PRESS> 0.00000 14.41655 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 -997.46438 238.33085 -1235.79523 288.64871 DYNA PROP> 21.68763 -995.42131 245.39829 2.04307 -133.95866 DYNA INTERN> 83.88850 106.32552 0.00000 38.59487 34.75174 DYNA EXTERN> -173.11615 -1175.41613 0.00000 -150.82358 0.00000 DYNA PRESS> 0.00000 89.30577 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 -998.25505 251.02079 -1249.27584 304.01783 DYNA PROP> 19.95389 -995.30713 257.09590 2.94792 -158.57465 DYNA INTERN> 75.35881 99.52459 0.00000 40.50094 28.51199 DYNA EXTERN> -165.86511 -1177.42461 0.00000 -149.88245 0.00000 DYNA PRESS> 0.00000 105.71644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.59362 244.38288 -1241.97650 295.97848 AVER PROP> 20.43835 -995.41990 250.90005 2.17373 252.18247 AVER INTERN> 76.28064 112.33251 0.00000 37.58379 35.73694 AVER EXTERN> -172.12186 -1181.15539 0.00000 -150.63312 0.00000 AVER PRESS> 0.00000 -168.12165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1978.00000 0.35978 8.58333 8.80932 10.39550 FLUC PROP> 0.68011 0.07270 8.34958 0.38439 254.03204 FLUC INTERN> 6.14143 7.65578 0.00000 4.07764 4.42885 FLUC EXTERN> 6.82775 6.25674 0.00000 2.72721 0.00000 FLUC PRESS> 0.00000 169.35469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.61833256E-05 -8.61833256E-05 E AT STEP 0 : -995.37676 -995.37676 CORR. COEFFICIENT : -0.34219270 -0.34219270 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.25505 251.02079 -1249.27584 304.01783 DYNA PROP> 19.95389 -995.33284 257.09590 2.92221 -158.57465 DYNA INTERN> 75.35881 99.52459 0.00000 40.50094 28.51199 DYNA EXTERN> -165.86511 -1177.42461 0.00000 -149.88245 0.00000 DYNA PRESS> 0.00000 105.71644 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 -997.65889 247.64318 -1245.30207 299.92712 DYNA PROP> 20.80115 -995.32645 254.23315 2.33244 483.99617 DYNA INTERN> 83.37722 100.96915 0.00000 38.97241 37.97006 DYNA EXTERN> -186.17086 -1171.87630 0.00000 -148.54376 0.00000 DYNA PRESS> 0.00000 -322.66411 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 -998.58729 257.15579 -1255.74308 311.44808 DYNA PROP> 19.10289 -995.26757 263.01561 3.31972 798.68736 DYNA INTERN> 68.82364 108.10315 0.00000 40.28096 42.96881 DYNA EXTERN> -182.05790 -1182.24638 0.00000 -151.61535 0.00000 DYNA PRESS> 0.00000 -532.45824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.58729 257.15579 -1255.74308 311.44808 DYNA PROP> 19.10289 -997.36227 263.01561 1.22502 798.68736 DYNA INTERN> 68.82364 108.10315 0.00000 40.28096 42.96881 DYNA EXTERN> -182.05790 -1182.24638 0.00000 -151.61535 0.00000 DYNA PRESS> 0.00000 -532.45824 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 -997.82895 253.55674 -1251.38570 307.08919 DYNA PROP> 20.69764 -995.42657 260.06246 2.40238 18.23183 DYNA INTERN> 65.54243 103.98299 0.00000 34.02096 41.34584 DYNA EXTERN> -164.33470 -1181.97158 0.00000 -149.97164 0.00000 DYNA PRESS> 0.00000 -12.15455 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 -997.68862 250.69521 -1248.38383 303.62351 DYNA PROP> 20.34590 -995.39330 257.26558 2.29532 480.66147 DYNA INTERN> 81.63744 117.09871 0.00000 32.67705 28.58805 DYNA EXTERN> -182.86412 -1177.67755 0.00000 -147.84342 0.00000 DYNA PRESS> 0.00000 -320.44098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.68862 250.69521 -1248.38383 303.62351 DYNA PROP> 20.34590 -997.91581 257.26558 -0.22719 480.66147 DYNA INTERN> 81.63744 117.09871 0.00000 32.67705 28.58805 DYNA EXTERN> -182.86412 -1177.67755 0.00000 -147.84342 0.00000 DYNA PRESS> 0.00000 -320.44098 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 -997.30735 234.91364 -1232.22100 284.51004 DYNA PROP> 21.69553 -995.44243 242.01561 1.86493 429.18490 DYNA INTERN> 81.80242 104.93319 0.00000 43.38651 39.40665 DYNA EXTERN> -177.70131 -1174.72245 0.00000 -149.32602 0.00000 DYNA PRESS> 0.00000 -286.12326 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 -997.74303 241.46607 -1239.20910 292.44585 DYNA PROP> 20.52692 -995.33506 247.94328 2.40798 64.10946 DYNA INTERN> 77.00223 108.55478 0.00000 37.24672 34.13473 DYNA EXTERN> -173.75352 -1174.43201 0.00000 -147.96202 0.00000 DYNA PRESS> 0.00000 -42.73964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.74303 241.46607 -1239.20910 292.44585 DYNA PROP> 20.52692 -996.02760 247.94328 1.71543 64.10946 DYNA INTERN> 77.00223 108.55478 0.00000 37.24672 34.13473 DYNA EXTERN> -173.75352 -1174.43201 0.00000 -147.96202 0.00000 DYNA PRESS> 0.00000 -42.73964 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 -997.30960 236.94474 -1234.25434 286.96996 DYNA PROP> 21.21789 -995.33053 244.13574 1.97907 37.88773 DYNA INTERN> 72.43705 121.75196 0.00000 42.46590 34.26278 DYNA EXTERN> -162.89674 -1196.58564 0.00000 -145.68966 0.00000 DYNA PRESS> 0.00000 -25.25849 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 -997.64579 240.74093 -1238.38672 291.56763 DYNA PROP> 20.93873 -995.31424 247.66233 2.33155 100.02139 DYNA INTERN> 81.05714 126.06915 0.00000 42.04057 24.29287 DYNA EXTERN> -180.07009 -1183.22158 0.00000 -148.55479 0.00000 DYNA PRESS> 0.00000 -66.68092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64579 240.74093 -1238.38672 291.56763 DYNA PROP> 20.93873 -993.91277 247.66233 3.73302 100.02139 DYNA INTERN> 81.05714 126.06915 0.00000 42.04057 24.29287 DYNA EXTERN> -180.07009 -1183.22158 0.00000 -148.55479 0.00000 DYNA PRESS> 0.00000 -66.68092 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 -997.60757 235.24261 -1232.85017 284.90846 DYNA PROP> 20.76192 -995.32084 242.02895 2.28673 -207.37408 DYNA INTERN> 83.87709 114.82764 0.00000 45.64388 39.28041 DYNA EXTERN> -173.72576 -1195.92615 0.00000 -146.82728 0.00000 DYNA PRESS> 0.00000 138.24938 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 -997.38590 240.65381 -1238.03972 291.46211 DYNA PROP> 20.99136 -995.28247 247.69919 2.10343 690.54580 DYNA INTERN> 78.67412 120.82805 0.00000 44.78235 32.09648 DYNA EXTERN> -182.83985 -1186.42521 0.00000 -145.15564 0.00000 DYNA PRESS> 0.00000 -460.36386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.62784 245.39963 -1243.02748 297.20990 AVER PROP> 20.86201 -995.37240 252.16755 2.25544 256.84001 AVER INTERN> 78.06863 110.37442 0.00000 40.17049 34.79419 AVER EXTERN> -176.06750 -1181.98142 0.00000 -148.38629 0.00000 AVER PRESS> 0.00000 -171.22668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1980.00000 0.38570 8.33006 8.57614 10.08875 FLUC PROP> 0.65958 0.06844 8.10192 0.41843 295.06160 FLUC INTERN> 6.04842 7.66792 0.00000 4.58987 4.05839 FLUC EXTERN> 8.05518 6.83049 0.00000 1.74221 0.00000 FLUC PRESS> 0.00000 196.70773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.85316619E-05 7.85316619E-05 E AT STEP 0 : -995.41171 -995.41171 CORR. COEFFICIENT : 0.33124622 0.33124622 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38590 240.65381 -1238.03972 291.46211 DYNA PROP> 20.99136 -993.88841 247.69919 3.49749 690.54580 DYNA INTERN> 78.67412 120.82805 0.00000 44.78235 32.09648 DYNA EXTERN> -182.83985 -1186.42521 0.00000 -145.15564 0.00000 DYNA PRESS> 0.00000 -460.36386 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 -997.57970 247.43317 -1245.01287 299.67277 DYNA PROP> 21.43103 -995.28501 254.28444 2.29469 390.85460 DYNA INTERN> 80.87445 104.21203 0.00000 41.41457 35.36565 DYNA EXTERN> -174.64988 -1186.98916 0.00000 -145.24054 0.00000 DYNA PRESS> 0.00000 -260.56973 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 -997.85752 243.00423 -1240.86175 294.30876 DYNA PROP> 20.54424 -995.29598 249.54996 2.56154 29.83126 DYNA INTERN> 75.10634 105.70737 0.00000 48.70741 29.96372 DYNA EXTERN> -174.99312 -1178.74907 0.00000 -146.60440 0.00000 DYNA PRESS> 0.00000 -19.88751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85752 243.00423 -1240.86175 294.30876 DYNA PROP> 20.54424 -997.63349 249.54996 0.22403 29.83126 DYNA INTERN> 75.10634 105.70737 0.00000 48.70741 29.96372 DYNA EXTERN> -174.99312 -1178.74907 0.00000 -146.60440 0.00000 DYNA PRESS> 0.00000 -19.88751 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 -997.15535 249.98427 -1247.13962 302.76247 DYNA PROP> 21.59168 -995.37995 257.11614 1.77540 -185.03608 DYNA INTERN> 74.14490 111.04418 0.00000 41.78197 36.43528 DYNA EXTERN> -176.82140 -1186.63671 0.00000 -147.08785 0.00000 DYNA PRESS> 0.00000 123.35739 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 -997.40767 256.25589 -1253.66356 310.35819 DYNA PROP> 21.09195 -995.30505 263.28767 2.10262 409.43732 DYNA INTERN> 77.83228 107.35235 0.00000 39.01123 37.00560 DYNA EXTERN> -183.98865 -1183.93311 0.00000 -146.94326 0.00000 DYNA PRESS> 0.00000 -272.95821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40767 256.25589 -1253.66356 310.35819 DYNA PROP> 21.09195 -994.17080 263.28767 3.23687 409.43732 DYNA INTERN> 77.83228 107.35235 0.00000 39.01123 37.00560 DYNA EXTERN> -183.98865 -1183.93311 0.00000 -146.94326 0.00000 DYNA PRESS> 0.00000 -272.95821 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 -998.13119 257.58633 -1255.71753 311.96953 DYNA PROP> 20.54248 -995.25863 264.04175 2.87256 298.94605 DYNA INTERN> 77.58363 100.38341 0.00000 40.74627 28.71077 DYNA EXTERN> -173.17236 -1185.73490 0.00000 -144.23434 0.00000 DYNA PRESS> 0.00000 -199.29737 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 -997.64736 252.86483 -1250.51219 306.25119 DYNA PROP> 21.54090 -995.40333 259.78433 2.24403 347.23235 DYNA INTERN> 84.61405 98.50811 0.00000 40.29653 37.08110 DYNA EXTERN> -185.55664 -1173.96532 0.00000 -151.49000 0.00000 DYNA PRESS> 0.00000 -231.48823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.64736 252.86483 -1250.51219 306.25119 DYNA PROP> 21.54090 -992.11256 259.78433 5.53479 347.23235 DYNA INTERN> 84.61405 98.50811 0.00000 40.29653 37.08110 DYNA EXTERN> -185.55664 -1173.96532 0.00000 -151.49000 0.00000 DYNA PRESS> 0.00000 -231.48823 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 -998.11533 244.74709 -1242.86242 296.41958 DYNA PROP> 20.39080 -995.33046 251.04806 2.78487 323.61801 DYNA INTERN> 75.80776 107.18364 0.00000 38.92584 42.54832 DYNA EXTERN> -179.62441 -1179.16376 0.00000 -148.53981 0.00000 DYNA PRESS> 0.00000 -215.74534 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 -997.10708 226.55819 -1223.66527 274.39054 DYNA PROP> 21.75493 -995.36264 233.85375 1.74444 496.56192 DYNA INTERN> 78.72334 114.49597 0.00000 39.20466 43.41111 DYNA EXTERN> -172.56470 -1175.92107 0.00000 -151.01457 0.00000 DYNA PRESS> 0.00000 -331.04128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10708 226.55819 -1223.66527 274.39054 DYNA PROP> 21.75493 -993.15475 233.85375 3.95232 496.56192 DYNA INTERN> 78.72334 114.49597 0.00000 39.20466 43.41111 DYNA EXTERN> -172.56470 -1175.92107 0.00000 -151.01457 0.00000 DYNA PRESS> 0.00000 -331.04128 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 -997.74944 250.66268 -1248.41212 303.58412 DYNA PROP> 20.35407 -995.30883 257.39388 2.44061 -60.16963 DYNA INTERN> 67.97571 108.02459 0.00000 46.64485 33.39116 DYNA EXTERN> -166.20244 -1189.04817 0.00000 -149.19780 0.00000 DYNA PRESS> 0.00000 40.11308 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 -997.83484 241.61335 -1239.44820 292.62423 DYNA PROP> 20.87557 -995.32870 248.23882 2.50615 632.04050 DYNA INTERN> 74.67309 117.61724 0.00000 35.15903 34.20140 DYNA EXTERN> -168.57621 -1183.68079 0.00000 -148.84194 0.00000 DYNA PRESS> 0.00000 -421.36033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.60615 244.79427 -1242.40042 296.47672 AVER PROP> 20.96416 -995.32986 251.62350 2.27629 244.82486 AVER INTERN> 77.97244 110.69117 0.00000 41.12252 35.31306 AVER EXTERN> -175.62803 -1184.30782 0.00000 -147.56377 0.00000 AVER PRESS> 0.00000 -163.21657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1982.00000 0.41853 9.21156 9.46763 11.15636 FLUC PROP> 0.68466 0.05997 8.96979 0.45503 275.30921 FLUC INTERN> 6.03519 7.42824 0.00000 4.29146 3.95038 FLUC EXTERN> 7.78319 8.18666 0.00000 2.31824 0.00000 FLUC PRESS> 0.00000 183.53947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.81240368E-05 -7.81240368E-05 E AT STEP 0 : -995.29076 -995.29076 CORR. COEFFICIENT : -0.37606396 -0.37606396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.83484 241.61335 -1239.44820 292.62423 DYNA PROP> 20.87557 -995.69367 248.23882 2.14118 632.04050 DYNA INTERN> 74.67309 117.61724 0.00000 35.15903 34.20140 DYNA EXTERN> -168.57621 -1183.68079 0.00000 -148.84194 0.00000 DYNA PRESS> 0.00000 -421.36033 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 -997.85860 250.91832 -1248.77692 303.89373 DYNA PROP> 20.79056 -995.44467 257.69338 2.41393 664.11648 DYNA INTERN> 76.03053 118.67189 0.00000 34.90033 35.48045 DYNA EXTERN> -184.46663 -1181.26238 0.00000 -148.13111 0.00000 DYNA PRESS> 0.00000 -442.74432 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 -997.23963 233.23992 -1230.47955 282.48295 DYNA PROP> 21.86294 -995.47449 240.85164 1.76514 508.06572 DYNA INTERN> 84.45741 118.07697 0.00000 39.53016 33.81520 DYNA EXTERN> -179.90666 -1175.64868 0.00000 -150.80395 0.00000 DYNA PRESS> 0.00000 -338.71048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.23963 233.23992 -1230.47955 282.48295 DYNA PROP> 21.86294 -994.53501 240.85164 2.70462 508.06572 DYNA INTERN> 84.45741 118.07697 0.00000 39.53016 33.81520 DYNA EXTERN> -179.90666 -1175.64868 0.00000 -150.80395 0.00000 DYNA PRESS> 0.00000 -338.71048 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 -997.77762 240.54375 -1238.32137 291.32882 DYNA PROP> 21.55914 -995.41488 247.66102 2.36274 821.95629 DYNA INTERN> 85.58437 106.73152 0.00000 47.17314 34.19425 DYNA EXTERN> -181.85979 -1176.63856 0.00000 -153.50631 0.00000 DYNA PRESS> 0.00000 -547.97086 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 -997.21646 234.90532 -1232.12178 284.49996 DYNA PROP> 22.00668 -995.35133 242.28465 1.86513 456.10761 DYNA INTERN> 90.85423 112.29145 0.00000 37.42063 42.24310 DYNA EXTERN> -179.95301 -1182.83229 0.00000 -152.14590 0.00000 DYNA PRESS> 0.00000 -304.07174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.21646 234.90532 -1232.12178 284.49996 DYNA PROP> 22.00668 -993.36886 242.28465 3.84760 456.10761 DYNA INTERN> 90.85423 112.29145 0.00000 37.42063 42.24310 DYNA EXTERN> -179.95301 -1182.83229 0.00000 -152.14590 0.00000 DYNA PRESS> 0.00000 -304.07174 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 -997.91209 253.70879 -1251.62087 307.27333 DYNA PROP> 21.23654 -995.22156 260.44800 2.69053 -249.08528 DYNA INTERN> 77.20426 107.86758 0.00000 34.11978 29.61950 DYNA EXTERN> -171.65035 -1178.65908 0.00000 -150.12257 0.00000 DYNA PRESS> 0.00000 166.05686 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 -997.30692 237.10024 -1234.40716 287.15829 DYNA PROP> 21.75624 -995.34033 244.41736 1.96658 -203.09871 DYNA INTERN> 73.72572 118.95808 0.00000 46.65308 34.03769 DYNA EXTERN> -180.17699 -1173.25876 0.00000 -154.34598 0.00000 DYNA PRESS> 0.00000 135.39914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.30692 237.10024 -1234.40716 287.15829 DYNA PROP> 21.75624 -994.07719 244.41736 3.22973 -203.09871 DYNA INTERN> 73.72572 118.95808 0.00000 46.65308 34.03769 DYNA EXTERN> -180.17699 -1173.25876 0.00000 -154.34598 0.00000 DYNA PRESS> 0.00000 135.39914 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 -997.42588 244.72947 -1242.15535 296.39825 DYNA PROP> 21.92852 -995.36114 252.13148 2.06474 -31.10650 DYNA INTERN> 80.50682 103.70364 0.00000 45.58255 38.51706 DYNA EXTERN> -177.52272 -1178.71726 0.00000 -154.22543 0.00000 DYNA PRESS> 0.00000 20.73767 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 -998.27583 258.77135 -1257.04718 313.40473 DYNA PROP> 21.46717 -995.38478 265.51384 2.89105 498.64031 DYNA INTERN> 82.72396 97.01811 0.00000 40.47968 33.37892 DYNA EXTERN> -176.90005 -1177.70250 0.00000 -156.04529 0.00000 DYNA PRESS> 0.00000 -332.42688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27583 258.77135 -1257.04718 313.40473 DYNA PROP> 21.46717 -995.40489 265.51384 2.87094 498.64031 DYNA INTERN> 82.72396 97.01811 0.00000 40.47968 33.37892 DYNA EXTERN> -176.90005 -1177.70250 0.00000 -156.04529 0.00000 DYNA PRESS> 0.00000 -332.42688 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 -997.49270 248.97848 -1246.47118 301.54434 DYNA PROP> 21.32209 -995.36517 256.18936 2.12753 491.49167 DYNA INTERN> 78.47447 106.42121 0.00000 51.36301 38.52857 DYNA EXTERN> -183.26035 -1184.70916 0.00000 -153.28893 0.00000 DYNA PRESS> 0.00000 -327.66112 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 -997.44163 239.03341 -1236.47505 289.49960 DYNA PROP> 21.70534 -995.23112 246.13766 2.21051 82.42737 DYNA INTERN> 81.18667 116.59868 0.00000 46.81798 32.69623 DYNA EXTERN> -180.91361 -1183.74501 0.00000 -149.11598 0.00000 DYNA PRESS> 0.00000 -54.95158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.69534 244.82590 -1242.52124 296.51504 AVER PROP> 21.25313 -995.34797 251.86926 2.34737 254.98206 AVER INTERN> 78.79028 110.72466 0.00000 41.73522 34.20007 AVER EXTERN> -175.18945 -1181.08126 0.00000 -151.70074 0.00000 AVER PRESS> 0.00000 -169.98804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1984.00000 0.34690 8.31386 8.51027 10.06914 FLUC PROP> 0.56819 0.06679 8.11874 0.37085 219.77309 FLUC INTERN> 5.78363 6.87536 0.00000 5.32913 4.22364 FLUC EXTERN> 5.74703 5.37504 0.00000 2.85501 0.00000 FLUC PRESS> 0.00000 146.51540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.48515551E-05 6.48515551E-05 E AT STEP 0 : -995.38042 -995.38042 CORR. COEFFICIENT : 0.28028556 0.28028556 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.44163 239.03341 -1236.47505 289.49960 DYNA PROP> 21.70534 -995.51680 246.13766 1.92484 82.42737 DYNA INTERN> 81.18667 116.59868 0.00000 46.81798 32.69623 DYNA EXTERN> -180.91361 -1183.74501 0.00000 -149.11598 0.00000 DYNA PRESS> 0.00000 -54.95158 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 -997.65163 251.17905 -1248.83068 304.20950 DYNA PROP> 21.04696 -995.09997 257.99047 2.55166 -37.65154 DYNA INTERN> 75.16538 110.49747 0.00000 43.22305 33.34308 DYNA EXTERN> -180.20625 -1181.70952 0.00000 -149.14390 0.00000 DYNA PRESS> 0.00000 25.10103 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 -997.09606 232.21245 -1229.30851 281.23856 DYNA PROP> 21.74184 -995.16067 239.39753 1.93539 295.03262 DYNA INTERN> 75.58586 129.87067 0.00000 47.98202 34.44562 DYNA EXTERN> -187.00054 -1183.34032 0.00000 -146.85181 0.00000 DYNA PRESS> 0.00000 -196.68841 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> 992200 1984.40000 -997.09606 232.21245 -1229.30851 281.23856 DYNA PROP> 21.74184 -993.51922 239.39753 3.57684 295.03262 DYNA INTERN> 75.58586 129.87067 0.00000 47.98202 34.44562 DYNA EXTERN> -187.00054 -1183.34032 0.00000 -146.85181 0.00000 DYNA PRESS> 0.00000 -196.68841 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 -997.70048 253.12949 -1250.82997 306.57172 DYNA PROP> 20.10833 -995.13636 259.42215 2.56413 452.86936 DYNA INTERN> 62.41434 111.99338 0.00000 42.99387 36.86125 DYNA EXTERN> -181.06571 -1175.14646 0.00000 -148.88064 0.00000 DYNA PRESS> 0.00000 -301.91291 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 -997.65547 243.98177 -1241.63724 295.49269 DYNA PROP> 20.45945 -995.27217 250.48277 2.38330 213.62186 DYNA INTERN> 70.96558 113.10546 0.00000 44.26325 36.00230 DYNA EXTERN> -171.41643 -1182.43021 0.00000 -152.12721 0.00000 DYNA PRESS> 0.00000 -142.41458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65547 243.98177 -1241.63724 295.49269 DYNA PROP> 20.45945 -994.77816 250.48277 2.87731 213.62186 DYNA INTERN> 70.96558 113.10546 0.00000 44.26325 36.00230 DYNA EXTERN> -171.41643 -1182.43021 0.00000 -152.12721 0.00000 DYNA PRESS> 0.00000 -142.41458 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 -997.25502 230.97518 -1228.23020 279.74007 DYNA PROP> 21.63894 -995.39241 238.08563 1.86261 -213.01218 DYNA INTERN> 77.34946 119.15793 0.00000 49.57441 34.75912 DYNA EXTERN> -179.74217 -1175.90783 0.00000 -153.42112 0.00000 DYNA PRESS> 0.00000 142.00812 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 -998.06364 247.66626 -1245.72990 299.95507 DYNA PROP> 19.57583 -995.26594 254.00285 2.79770 488.10638 DYNA INTERN> 65.49520 122.89657 0.00000 41.91036 29.69341 DYNA EXTERN> -184.03141 -1168.89007 0.00000 -152.80396 0.00000 DYNA PRESS> 0.00000 -325.40425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.06364 247.66626 -1245.72990 299.95507 DYNA PROP> 19.57583 -996.82488 254.00285 1.23877 488.10638 DYNA INTERN> 65.49520 122.89657 0.00000 41.91036 29.69341 DYNA EXTERN> -184.03141 -1168.89007 0.00000 -152.80396 0.00000 DYNA PRESS> 0.00000 -325.40425 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 -997.23205 244.33885 -1241.57090 295.92516 DYNA PROP> 21.97992 -995.32176 251.51141 1.91029 -103.23056 DYNA INTERN> 79.47961 102.11241 0.00000 38.76253 35.78522 DYNA EXTERN> -165.64024 -1178.95003 0.00000 -153.12041 0.00000 DYNA PRESS> 0.00000 68.82037 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 -997.26980 234.99971 -1232.26951 284.61428 DYNA PROP> 21.64467 -995.27154 242.02295 1.99826 421.40930 DYNA INTERN> 79.74175 104.57257 0.00000 44.01134 40.42120 DYNA EXTERN> -177.25353 -1175.36518 0.00000 -148.39765 0.00000 DYNA PRESS> 0.00000 -280.93953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26980 234.99971 -1232.26951 284.61428 DYNA PROP> 21.64467 -992.92394 242.02295 4.34586 421.40930 DYNA INTERN> 79.74175 104.57257 0.00000 44.01134 40.42120 DYNA EXTERN> -177.25353 -1175.36518 0.00000 -148.39765 0.00000 DYNA PRESS> 0.00000 -280.93953 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 -997.85310 252.03817 -1249.89128 305.25001 DYNA PROP> 20.54534 -995.17640 258.27501 2.67670 159.27287 DYNA INTERN> 73.44679 110.13054 0.00000 52.22709 37.09697 DYNA EXTERN> -189.19855 -1191.29124 0.00000 -142.30287 0.00000 DYNA PRESS> 0.00000 -106.18191 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 -996.67618 232.66025 -1229.33643 281.78089 DYNA PROP> 21.71005 -995.29043 240.18444 1.38575 193.54703 DYNA INTERN> 74.87396 118.33976 0.00000 40.19133 35.09626 DYNA EXTERN> -175.46600 -1175.32512 0.00000 -147.04662 0.00000 DYNA PRESS> 0.00000 -129.03135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.49608 243.62351 -1241.11958 295.05879 AVER PROP> 20.92639 -995.23816 250.39654 2.25792 242.05249 AVER INTERN> 76.65538 110.33597 0.00000 45.18525 35.30266 AVER EXTERN> -177.87311 -1181.14489 0.00000 -149.58085 0.00000 AVER PRESS> 0.00000 -161.36833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1986.00000 0.34695 8.36929 8.55959 10.13627 FLUC PROP> 0.62468 0.07827 8.16402 0.37270 282.59285 FLUC INTERN> 6.34986 7.23735 0.00000 3.93844 4.47069 FLUC EXTERN> 7.62862 7.73900 0.00000 3.47050 0.00000 FLUC PRESS> 0.00000 188.39523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.07699581E-05 -9.07699581E-05 E AT STEP 0 : -995.19273 -995.19273 CORR. COEFFICIENT : -0.33476656 -0.33476656 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.67618 232.66025 -1229.33643 281.78089 DYNA PROP> 21.71005 -992.70726 240.18444 3.96892 193.54703 DYNA INTERN> 74.87396 118.33976 0.00000 40.19133 35.09626 DYNA EXTERN> -175.46600 -1175.32512 0.00000 -147.04662 0.00000 DYNA PRESS> 0.00000 -129.03135 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 -997.53038 260.41726 -1257.94763 315.39813 DYNA PROP> 20.88114 -995.18840 266.90217 2.34198 -278.36156 DYNA INTERN> 75.06069 102.78247 0.00000 34.38596 33.11324 DYNA EXTERN> -170.96500 -1185.86669 0.00000 -146.45830 0.00000 DYNA PRESS> 0.00000 185.57438 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 -997.53187 235.70736 -1233.23923 285.47133 DYNA PROP> 21.82980 -995.40491 242.67731 2.12695 475.90111 DYNA INTERN> 88.66255 123.30194 0.00000 35.07922 32.67880 DYNA EXTERN> -184.29638 -1177.95214 0.00000 -150.71322 0.00000 DYNA PRESS> 0.00000 -317.26741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.53187 235.70736 -1233.23923 285.47133 DYNA PROP> 21.82980 -997.41987 242.67731 0.11200 475.90111 DYNA INTERN> 88.66255 123.30194 0.00000 35.07922 32.67880 DYNA EXTERN> -184.29638 -1177.95214 0.00000 -150.71322 0.00000 DYNA PRESS> 0.00000 -317.26741 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 -997.21538 240.45349 -1237.66887 291.21949 DYNA PROP> 21.89653 -995.41726 247.65455 1.79812 631.84353 DYNA INTERN> 86.23330 116.21547 0.00000 46.76960 33.46938 DYNA EXTERN> -184.43605 -1185.71166 0.00000 -150.20891 0.00000 DYNA PRESS> 0.00000 -421.22902 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 -997.61850 242.17413 -1239.79263 293.30340 DYNA PROP> 20.87713 -995.40450 248.79713 2.21400 -131.11325 DYNA INTERN> 76.04910 117.93586 0.00000 39.62971 33.13893 DYNA EXTERN> -183.16640 -1175.43751 0.00000 -147.94232 0.00000 DYNA PRESS> 0.00000 87.40884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.61850 242.17413 -1239.79263 293.30340 DYNA PROP> 20.87713 -997.28599 248.79713 0.33251 -131.11325 DYNA INTERN> 76.04910 117.93586 0.00000 39.62971 33.13893 DYNA EXTERN> -183.16640 -1175.43751 0.00000 -147.94232 0.00000 DYNA PRESS> 0.00000 87.40884 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 -997.27568 232.41379 -1229.68947 281.48241 DYNA PROP> 21.34809 -995.34472 239.61281 1.93097 647.54432 DYNA INTERN> 90.25470 113.84627 0.00000 55.44364 28.75760 DYNA EXTERN> -188.79011 -1181.44327 0.00000 -147.75829 0.00000 DYNA PRESS> 0.00000 -431.69621 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 -997.56148 246.81625 -1244.37773 298.92560 DYNA PROP> 21.63938 -995.23074 253.70081 2.33074 -240.05649 DYNA INTERN> 76.16119 111.99664 0.00000 46.95535 35.88326 DYNA EXTERN> -181.34472 -1187.91842 0.00000 -146.11102 0.00000 DYNA PRESS> 0.00000 160.03766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56148 246.81625 -1244.37773 298.92560 DYNA PROP> 21.63938 -995.23419 253.70081 2.32729 -240.05649 DYNA INTERN> 76.16119 111.99664 0.00000 46.95535 35.88326 DYNA EXTERN> -181.34472 -1187.91842 0.00000 -146.11102 0.00000 DYNA PRESS> 0.00000 160.03766 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 -998.03191 239.68363 -1237.71554 290.28709 DYNA PROP> 20.63401 -995.31842 246.05883 2.71349 608.68220 DYNA INTERN> 84.11701 110.92412 0.00000 45.13158 32.59879 DYNA EXTERN> -184.27925 -1178.03021 0.00000 -148.17757 0.00000 DYNA PRESS> 0.00000 -405.78813 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 -997.65447 238.61870 -1236.27317 288.99733 DYNA PROP> 20.27240 -995.28701 245.34008 2.36746 565.86671 DYNA INTERN> 62.68062 130.54003 0.00000 50.07747 33.60732 DYNA EXTERN> -176.42177 -1190.91905 0.00000 -145.83779 0.00000 DYNA PRESS> 0.00000 -377.24448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65447 238.61870 -1236.27317 288.99733 DYNA PROP> 20.27240 -996.01893 245.34008 1.63554 565.86671 DYNA INTERN> 62.68062 130.54003 0.00000 50.07747 33.60732 DYNA EXTERN> -176.42177 -1190.91905 0.00000 -145.83779 0.00000 DYNA PRESS> 0.00000 -377.24448 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 -997.77873 249.42317 -1247.20190 302.08291 DYNA PROP> 20.29547 -995.20778 255.87164 2.57095 87.63166 DYNA INTERN> 74.50300 104.45922 0.00000 40.75310 32.68462 DYNA EXTERN> -172.94989 -1183.76976 0.00000 -142.88219 0.00000 DYNA PRESS> 0.00000 -58.42110 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 -997.72116 246.06438 -1243.78554 298.01499 DYNA PROP> 20.85786 -995.20706 252.69336 2.51410 79.84183 DYNA INTERN> 77.34842 106.18640 0.00000 47.32455 32.94814 DYNA EXTERN> -177.81114 -1185.60265 0.00000 -144.17927 0.00000 DYNA PRESS> 0.00000 -53.22789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.55162 245.20149 -1242.75311 296.96992 AVER PROP> 20.93448 -995.28997 251.98422 2.26165 261.29382 AVER INTERN> 77.88052 110.55360 0.00000 44.00812 33.74369 AVER EXTERN> -179.06398 -1182.53190 0.00000 -147.34317 0.00000 AVER PRESS> 0.00000 -174.19588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1988.00000 0.35111 8.08421 8.29464 9.79100 FLUC PROP> 0.62326 0.06289 7.90568 0.37761 308.77020 FLUC INTERN> 6.21465 6.84503 0.00000 5.53971 4.30840 FLUC EXTERN> 7.32847 8.29431 0.00000 2.18850 0.00000 FLUC PRESS> 0.00000 205.84680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62815158E-06 -1.62815158E-06 E AT STEP 0 : -995.28916 -995.28916 CORR. COEFFICIENT : -7.47377868E-03 -7.47377868E-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> 994000 1988.00000 -997.72116 246.06438 -1243.78554 298.01499 DYNA PROP> 20.85786 -993.78134 252.69336 3.93982 79.84183 DYNA INTERN> 77.34842 106.18640 0.00000 47.32455 32.94814 DYNA EXTERN> -177.81114 -1185.60265 0.00000 -144.17927 0.00000 DYNA PRESS> 0.00000 -53.22789 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 -997.44580 262.37275 -1259.81855 317.76648 DYNA PROP> 21.43183 -995.33069 269.36926 2.11511 -315.46129 DYNA INTERN> 78.27041 106.70094 0.00000 34.97089 31.27350 DYNA EXTERN> -184.39618 -1179.23276 0.00000 -147.40535 0.00000 DYNA PRESS> 0.00000 210.30753 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 -996.89048 233.53529 -1230.42577 282.84069 DYNA PROP> 22.18572 -995.48712 241.22422 1.40336 151.36933 DYNA INTERN> 84.20315 126.68738 0.00000 44.60878 31.70886 DYNA EXTERN> -184.87128 -1184.08528 0.00000 -148.67738 0.00000 DYNA PRESS> 0.00000 -100.91289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.89048 233.53529 -1230.42577 282.84069 DYNA PROP> 22.18572 -993.87613 241.22422 3.01435 151.36933 DYNA INTERN> 84.20315 126.68738 0.00000 44.60878 31.70886 DYNA EXTERN> -184.87128 -1184.08528 0.00000 -148.67738 0.00000 DYNA PRESS> 0.00000 -100.91289 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 -997.29446 243.02302 -1240.31748 294.33152 DYNA PROP> 20.97211 -995.22202 250.08931 2.07244 -88.42603 DYNA INTERN> 73.92132 115.05123 0.00000 53.26332 33.44985 DYNA EXTERN> -182.73466 -1188.56161 0.00000 -144.70692 0.00000 DYNA PRESS> 0.00000 58.95069 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 -997.05335 245.05636 -1242.10971 296.79415 DYNA PROP> 21.31648 -995.16845 252.36027 1.88490 666.89563 DYNA INTERN> 79.83272 106.96603 0.00000 39.88763 39.40487 DYNA EXTERN> -172.77180 -1190.61556 0.00000 -144.81361 0.00000 DYNA PRESS> 0.00000 -444.59708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.05335 245.05636 -1242.10971 296.79415 DYNA PROP> 21.31648 -992.61126 252.36027 4.44209 666.89563 DYNA INTERN> 79.83272 106.96603 0.00000 39.88763 39.40487 DYNA EXTERN> -172.77180 -1190.61556 0.00000 -144.81361 0.00000 DYNA PRESS> 0.00000 -444.59708 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 -997.88797 244.78908 -1242.67705 296.47044 DYNA PROP> 20.76633 -995.13335 251.19835 2.75463 350.19510 DYNA INTERN> 83.08349 109.34875 0.00000 49.98818 30.44140 DYNA EXTERN> -178.54946 -1189.48606 0.00000 -147.50335 0.00000 DYNA PRESS> 0.00000 -233.46340 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 -997.37735 243.96855 -1241.34590 295.47668 DYNA PROP> 20.57435 -995.20892 250.77323 2.16843 28.40283 DYNA INTERN> 70.39580 119.15034 0.00000 51.62134 35.45968 DYNA EXTERN> -185.18500 -1187.76331 0.00000 -145.02475 0.00000 DYNA PRESS> 0.00000 -18.93522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.37735 243.96855 -1241.34590 295.47668 DYNA PROP> 20.57435 -996.59513 250.77323 0.78222 28.40283 DYNA INTERN> 70.39580 119.15034 0.00000 51.62134 35.45968 DYNA EXTERN> -185.18500 -1187.76331 0.00000 -145.02475 0.00000 DYNA PRESS> 0.00000 -18.93522 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 -998.01411 252.29600 -1250.31012 305.56227 DYNA PROP> 19.23041 -995.14259 258.40121 2.87153 -68.08424 DYNA INTERN> 62.06560 106.53551 0.00000 55.49571 37.85661 DYNA EXTERN> -186.80086 -1178.79076 0.00000 -146.67193 0.00000 DYNA PRESS> 0.00000 45.38949 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 -997.82334 252.13244 -1249.95578 305.36418 DYNA PROP> 20.61997 -995.13375 258.68615 2.68958 118.36793 DYNA INTERN> 69.22903 114.67658 0.00000 46.32026 39.65297 DYNA EXTERN> -190.19761 -1184.49137 0.00000 -145.14564 0.00000 DYNA PRESS> 0.00000 -78.91195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.82334 252.13244 -1249.95578 305.36418 DYNA PROP> 20.61997 -996.58589 258.68615 1.23744 118.36793 DYNA INTERN> 69.22903 114.67658 0.00000 46.32026 39.65297 DYNA EXTERN> -190.19761 -1184.49137 0.00000 -145.14564 0.00000 DYNA PRESS> 0.00000 -78.91195 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 -997.82940 252.40174 -1250.23115 305.69034 DYNA PROP> 20.46070 -995.12581 258.98148 2.70359 495.49695 DYNA INTERN> 75.12866 100.21817 0.00000 49.76927 36.10001 DYNA EXTERN> -189.36766 -1176.67956 0.00000 -145.40005 0.00000 DYNA PRESS> 0.00000 -330.33130 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 -996.90725 229.26461 -1226.17186 277.66836 DYNA PROP> 21.40745 -995.29563 236.73138 1.61162 305.50832 DYNA INTERN> 84.23311 119.63661 0.00000 46.45586 36.70037 DYNA EXTERN> -190.70918 -1172.56170 0.00000 -149.92693 0.00000 DYNA PRESS> 0.00000 -203.67221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.50967 244.88064 -1242.39031 296.58133 AVER PROP> 20.78867 -995.22315 251.74477 2.28652 243.97208 AVER INTERN> 76.38316 111.79018 0.00000 47.10232 35.39857 AVER EXTERN> -181.56133 -1184.89035 0.00000 -146.61285 0.00000 AVER PRESS> 0.00000 -162.64805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1990.00000 0.35808 9.14751 9.35494 11.07879 FLUC PROP> 0.58563 0.08486 8.96220 0.37786 260.36953 FLUC INTERN> 5.69299 7.42706 0.00000 5.51459 4.16281 FLUC EXTERN> 6.73162 7.07419 0.00000 1.57376 0.00000 FLUC PRESS> 0.00000 173.57969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.81301718E-04 1.81301718E-04 E AT STEP 0 : -995.31389 -995.31389 CORR. COEFFICIENT : 0.61671220 0.61671220 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90725 229.26461 -1226.17186 277.66836 DYNA PROP> 21.40745 -995.60935 236.73138 1.29790 305.50832 DYNA INTERN> 84.23311 119.63661 0.00000 46.45586 36.70037 DYNA EXTERN> -190.70918 -1172.56170 0.00000 -149.92693 0.00000 DYNA PRESS> 0.00000 -203.67221 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 -997.57737 250.94746 -1248.52484 303.92902 DYNA PROP> 20.51107 -995.28362 257.82241 2.29376 432.01805 DYNA INTERN> 73.49644 102.90389 0.00000 50.44882 36.91328 DYNA EXTERN> -191.21330 -1171.33440 0.00000 -149.73957 0.00000 DYNA PRESS> 0.00000 -288.01203 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 -997.65509 242.23013 -1239.88521 293.37123 DYNA PROP> 20.81763 -995.23731 249.08503 2.41777 630.30167 DYNA INTERN> 79.53558 108.69885 0.00000 45.24748 34.89126 DYNA EXTERN> -173.76737 -1183.00145 0.00000 -151.48956 0.00000 DYNA PRESS> 0.00000 -420.20111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65509 242.23013 -1239.88521 293.37123 DYNA PROP> 20.81763 -994.43384 249.08503 3.22124 630.30167 DYNA INTERN> 79.53558 108.69885 0.00000 45.24748 34.89126 DYNA EXTERN> -173.76737 -1183.00145 0.00000 -151.48956 0.00000 DYNA PRESS> 0.00000 -420.20111 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 -997.13751 232.73203 -1229.86955 281.86784 DYNA PROP> 21.47951 -995.23646 240.08879 1.90105 472.40332 DYNA INTERN> 87.11748 115.99136 0.00000 44.13673 30.92599 DYNA EXTERN> -187.02686 -1170.33080 0.00000 -150.68344 0.00000 DYNA PRESS> 0.00000 -314.93555 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 -997.02409 230.58562 -1227.60971 279.26826 DYNA PROP> 21.48288 -995.16250 237.97706 1.86159 -144.49048 DYNA INTERN> 74.98221 138.64167 0.00000 46.83560 32.73982 DYNA EXTERN> -169.22945 -1207.69622 0.00000 -143.88335 0.00000 DYNA PRESS> 0.00000 96.32698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.02409 230.58562 -1227.60971 279.26826 DYNA PROP> 21.48288 -994.41958 237.97706 2.60451 -144.49048 DYNA INTERN> 74.98221 138.64167 0.00000 46.83560 32.73982 DYNA EXTERN> -169.22945 -1207.69622 0.00000 -143.88335 0.00000 DYNA PRESS> 0.00000 96.32698 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 -997.17534 243.83172 -1241.00706 295.31096 DYNA PROP> 21.57559 -995.14639 250.99773 2.02895 606.96448 DYNA INTERN> 86.95030 113.07251 0.00000 34.36885 35.62457 DYNA EXTERN> -181.13054 -1179.93297 0.00000 -149.95978 0.00000 DYNA PRESS> 0.00000 -404.64299 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 -997.01927 235.17526 -1232.19453 284.82689 DYNA PROP> 21.24055 -995.17783 242.41823 1.84144 94.19334 DYNA INTERN> 81.74293 112.50072 0.00000 32.95587 33.99866 DYNA EXTERN> -159.93020 -1181.93050 0.00000 -151.53202 0.00000 DYNA PRESS> 0.00000 -62.79556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.01927 235.17526 -1232.19453 284.82689 DYNA PROP> 21.24055 -993.85772 242.41823 3.16155 94.19334 DYNA INTERN> 81.74293 112.50072 0.00000 32.95587 33.99866 DYNA EXTERN> -159.93020 -1181.93050 0.00000 -151.53202 0.00000 DYNA PRESS> 0.00000 -62.79556 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 -997.01522 251.59269 -1248.60791 304.71047 DYNA PROP> 21.35889 -995.14903 258.70704 1.86620 -136.97108 DYNA INTERN> 74.52779 109.91665 0.00000 34.12459 33.52572 DYNA EXTERN> -161.84913 -1187.17410 0.00000 -151.67942 0.00000 DYNA PRESS> 0.00000 91.31405 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 -998.24991 254.29032 -1252.54022 307.97764 DYNA PROP> 19.71044 -995.09193 260.25834 3.15797 551.81810 DYNA INTERN> 78.86243 102.44285 0.00000 40.98224 34.05569 DYNA EXTERN> -186.26136 -1167.07940 0.00000 -155.54268 0.00000 DYNA PRESS> 0.00000 -367.87873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.24991 254.29032 -1252.54022 307.97764 DYNA PROP> 19.71044 -998.55675 260.25834 -0.30684 551.81810 DYNA INTERN> 78.86243 102.44285 0.00000 40.98224 34.05569 DYNA EXTERN> -186.26136 -1167.07940 0.00000 -155.54268 0.00000 DYNA PRESS> 0.00000 -367.87873 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 -997.34140 247.01032 -1244.35171 299.16064 DYNA PROP> 20.78434 -995.24912 253.94533 2.09228 -510.59093 DYNA INTERN> 71.39805 110.15328 0.00000 39.42988 37.16573 DYNA EXTERN> -169.69893 -1179.98693 0.00000 -152.81280 0.00000 DYNA PRESS> 0.00000 340.39395 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 -997.98404 254.82946 -1252.81350 308.63061 DYNA PROP> 19.90919 -995.11965 261.11352 2.86439 447.62701 DYNA INTERN> 78.19363 102.73057 0.00000 44.60040 32.20453 DYNA EXTERN> -186.59705 -1168.57932 0.00000 -155.36626 0.00000 DYNA PRESS> 0.00000 -298.41800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.46916 245.83195 -1243.30111 297.73349 AVER PROP> 20.83139 -995.17667 252.70526 2.29249 262.85464 AVER INTERN> 77.73905 112.08831 0.00000 42.24596 34.14232 AVER EXTERN> -178.53477 -1179.85038 0.00000 -151.13160 0.00000 AVER PRESS> 0.00000 -175.23643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1992.00000 0.40128 8.77671 9.04011 10.62971 FLUC PROP> 0.63611 0.07232 8.52325 0.43083 253.28591 FLUC INTERN> 5.95327 7.14575 0.00000 5.83082 4.05770 FLUC EXTERN> 8.11737 9.26756 0.00000 3.02082 0.00000 FLUC PRESS> 0.00000 168.85727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.92322820E-05 9.92322820E-05 E AT STEP 0 : -995.22634 -995.22634 CORR. COEFFICIENT : 0.39608682 0.39608682 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.98404 254.82946 -1252.81350 308.63061 DYNA PROP> 19.90919 -995.18456 261.11352 2.79948 447.62701 DYNA INTERN> 78.19363 102.73057 0.00000 44.60040 32.20453 DYNA EXTERN> -186.59705 -1168.57932 0.00000 -155.36626 0.00000 DYNA PRESS> 0.00000 -298.41800 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 -997.58193 249.13614 -1246.71807 301.73528 DYNA PROP> 20.41374 -995.19280 255.71838 2.38914 63.65421 DYNA INTERN> 68.16234 114.06811 0.00000 39.29814 36.80339 DYNA EXTERN> -179.05182 -1171.42841 0.00000 -154.56982 0.00000 DYNA PRESS> 0.00000 -42.43614 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 -997.90731 245.20673 -1243.11404 296.97627 DYNA PROP> 19.77644 -995.10835 251.36534 2.79895 303.96082 DYNA INTERN> 77.43026 114.08074 0.00000 34.79290 41.54247 DYNA EXTERN> -181.59221 -1183.92796 0.00000 -145.44024 0.00000 DYNA PRESS> 0.00000 -202.64054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90731 245.20673 -1243.11404 296.97627 DYNA PROP> 19.77644 -994.78090 251.36534 3.12641 303.96082 DYNA INTERN> 77.43026 114.08074 0.00000 34.79290 41.54247 DYNA EXTERN> -181.59221 -1183.92796 0.00000 -145.44024 0.00000 DYNA PRESS> 0.00000 -202.64054 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 -997.22915 242.08720 -1239.31635 293.19812 DYNA PROP> 21.14842 -995.18516 249.03807 2.04400 200.16238 DYNA INTERN> 85.79597 116.60895 0.00000 33.56073 32.84382 DYNA EXTERN> -180.85044 -1179.81089 0.00000 -147.46450 0.00000 DYNA PRESS> 0.00000 -133.44159 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 -997.34577 242.89535 -1240.24112 294.17689 DYNA PROP> 21.06264 -995.14465 250.06466 2.20113 165.80075 DYNA INTERN> 81.35805 104.66762 0.00000 35.62793 42.17893 DYNA EXTERN> -174.95860 -1179.85416 0.00000 -149.26089 0.00000 DYNA PRESS> 0.00000 -110.53383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.34577 242.89535 -1240.24112 294.17689 DYNA PROP> 21.06264 -993.55371 250.06466 3.79206 165.80075 DYNA INTERN> 81.35805 104.66762 0.00000 35.62793 42.17893 DYNA EXTERN> -174.95860 -1179.85416 0.00000 -149.26089 0.00000 DYNA PRESS> 0.00000 -110.53383 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 -997.40416 247.81347 -1245.21764 300.13336 DYNA PROP> 20.91209 -995.12848 254.63389 2.27569 143.04981 DYNA INTERN> 80.84867 101.27595 0.00000 41.75166 39.07073 DYNA EXTERN> -174.87107 -1184.11952 0.00000 -149.17405 0.00000 DYNA PRESS> 0.00000 -95.36654 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 -998.38501 262.32812 -1260.71313 317.71244 DYNA PROP> 19.99488 -995.04036 268.30935 3.34465 32.25698 DYNA INTERN> 76.07072 105.76825 0.00000 39.04442 38.08923 DYNA EXTERN> -179.51342 -1191.93161 0.00000 -148.24072 0.00000 DYNA PRESS> 0.00000 -21.50466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.38501 262.32812 -1260.71313 317.71244 DYNA PROP> 19.99488 -998.87642 268.30935 -0.49141 32.25698 DYNA INTERN> 76.07072 105.76825 0.00000 39.04442 38.08923 DYNA EXTERN> -179.51342 -1191.93161 0.00000 -148.24072 0.00000 DYNA PRESS> 0.00000 -21.50466 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 -997.11909 240.07891 -1237.19800 290.76583 DYNA PROP> 22.42679 -995.26863 247.41397 1.85047 149.89116 DYNA INTERN> 84.65515 117.32825 0.00000 36.06576 32.45309 DYNA EXTERN> -171.79061 -1187.49922 0.00000 -148.41042 0.00000 DYNA PRESS> 0.00000 -99.92744 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 -997.87680 256.75778 -1254.63458 310.96605 DYNA PROP> 20.42794 -995.21774 263.29153 2.65905 241.30251 DYNA INTERN> 70.64342 117.26640 0.00000 43.24422 33.93616 DYNA EXTERN> -181.20895 -1186.23037 0.00000 -152.28545 0.00000 DYNA PRESS> 0.00000 -160.86834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.87680 256.75778 -1254.63458 310.96605 DYNA PROP> 20.42794 -995.62880 263.29153 2.24800 241.30251 DYNA INTERN> 70.64342 117.26640 0.00000 43.24422 33.93616 DYNA EXTERN> -181.20895 -1186.23037 0.00000 -152.28545 0.00000 DYNA PRESS> 0.00000 -160.86834 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 -997.43933 247.69338 -1245.13271 299.98792 DYNA PROP> 20.63550 -995.23489 254.31649 2.20443 59.90654 DYNA INTERN> 72.84848 114.00064 0.00000 40.32634 42.49970 DYNA EXTERN> -181.49815 -1179.14717 0.00000 -154.16253 0.00000 DYNA PRESS> 0.00000 -39.93769 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 -997.59414 240.83312 -1238.42727 291.67928 DYNA PROP> 20.38637 -995.14996 247.44865 2.44418 484.91948 DYNA INTERN> 77.04389 116.81225 0.00000 46.67998 31.65837 DYNA EXTERN> -187.02574 -1172.80106 0.00000 -150.79496 0.00000 DYNA PRESS> 0.00000 -323.27965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.45102 243.73193 -1241.18295 295.19010 AVER PROP> 20.86852 -995.18328 250.53912 2.26774 250.70741 AVER INTERN> 78.20244 111.41869 0.00000 40.45806 36.63465 AVER EXTERN> -177.57178 -1180.24700 0.00000 -150.07801 0.00000 AVER PRESS> 0.00000 -167.13827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1994.00000 0.43736 8.34994 8.64516 10.11283 FLUC PROP> 0.76201 0.08039 8.08175 0.47654 260.80144 FLUC INTERN> 6.58699 6.35308 0.00000 4.49923 4.68995 FLUC EXTERN> 6.61869 7.82251 0.00000 2.99726 0.00000 FLUC PRESS> 0.00000 173.86762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.98782751E-06 -3.98782751E-06 E AT STEP 0 : -995.18129 -995.18129 CORR. COEFFICIENT : -1.43198164E-02 -1.43198164E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.59414 240.83312 -1238.42727 291.67928 DYNA PROP> 20.38637 -997.93074 247.44865 -0.33660 484.91948 DYNA INTERN> 77.04389 116.81225 0.00000 46.67998 31.65837 DYNA EXTERN> -187.02574 -1172.80106 0.00000 -150.79496 0.00000 DYNA PRESS> 0.00000 -323.27965 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 -997.68281 257.21534 -1254.89815 311.52021 DYNA PROP> 20.59603 -995.13403 263.62595 2.54878 -152.97809 DYNA INTERN> 79.85536 113.49350 0.00000 31.26292 34.35090 DYNA EXTERN> -179.14940 -1187.59838 0.00000 -147.11304 0.00000 DYNA PRESS> 0.00000 101.98540 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 -997.21016 244.25558 -1241.46574 295.82430 DYNA PROP> 20.58742 -995.13824 251.15448 2.07192 276.07092 DYNA INTERN> 75.97928 122.60835 0.00000 35.99386 35.44785 DYNA EXTERN> -178.16047 -1188.78219 0.00000 -144.55243 0.00000 DYNA PRESS> 0.00000 -184.04728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997200 1994.40000 -997.21016 244.25558 -1241.46574 295.82430 DYNA PROP> 20.58742 -996.73819 251.15448 0.47197 276.07092 DYNA INTERN> 75.97928 122.60835 0.00000 35.99386 35.44785 DYNA EXTERN> -178.16047 -1188.78219 0.00000 -144.55243 0.00000 DYNA PRESS> 0.00000 -184.04728 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 -997.15151 248.60719 -1245.75870 301.09466 DYNA PROP> 21.25788 -995.11508 255.62975 2.03643 304.86605 DYNA INTERN> 78.74949 114.79029 0.00000 37.26685 37.19227 DYNA EXTERN> -184.49615 -1186.97257 0.00000 -142.28890 0.00000 DYNA PRESS> 0.00000 -203.24404 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 -997.56314 258.53196 -1256.09511 313.11481 DYNA PROP> 20.51345 -995.07445 265.16193 2.48869 36.24421 DYNA INTERN> 77.34983 111.07646 0.00000 35.01964 36.76871 DYNA EXTERN> -180.04806 -1193.25919 0.00000 -143.00249 0.00000 DYNA PRESS> 0.00000 -24.16281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.56314 258.53196 -1256.09511 313.11481 DYNA PROP> 20.51345 -996.03311 265.16193 1.53003 36.24421 DYNA INTERN> 77.34983 111.07646 0.00000 35.01964 36.76871 DYNA EXTERN> -180.04806 -1193.25919 0.00000 -143.00249 0.00000 DYNA PRESS> 0.00000 -24.16281 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 -996.60557 222.87375 -1219.47932 269.92822 DYNA PROP> 22.28727 -995.23467 230.66843 1.37090 161.45328 DYNA INTERN> 83.11153 115.48695 0.00000 39.01388 47.18724 DYNA EXTERN> -184.69652 -1174.60571 0.00000 -144.97669 0.00000 DYNA PRESS> 0.00000 -107.63552 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 -998.59849 256.74168 -1255.34018 310.94655 DYNA PROP> 19.28406 -995.09222 262.70550 3.50628 151.49168 DYNA INTERN> 64.34394 115.48605 0.00000 43.38928 34.69146 DYNA EXTERN> -174.27750 -1189.73750 0.00000 -149.23592 0.00000 DYNA PRESS> 0.00000 -100.99445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.59849 256.74168 -1255.34018 310.94655 DYNA PROP> 19.28406 -995.25027 262.70550 3.34823 151.49168 DYNA INTERN> 64.34394 115.48605 0.00000 43.38928 34.69146 DYNA EXTERN> -174.27750 -1189.73750 0.00000 -149.23592 0.00000 DYNA PRESS> 0.00000 -100.99445 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 -997.78095 252.79284 -1250.57378 306.16400 DYNA PROP> 20.78822 -995.20479 259.87641 2.57615 480.82533 DYNA INTERN> 80.31310 109.21793 0.00000 33.59278 36.55506 DYNA EXTERN> -183.07397 -1175.43883 0.00000 -151.73985 0.00000 DYNA PRESS> 0.00000 -320.55022 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 -997.78004 248.89445 -1246.67449 301.44256 DYNA PROP> 21.24546 -995.04801 255.87619 2.73203 539.47719 DYNA INTERN> 78.22580 114.96535 0.00000 32.64474 37.46780 DYNA EXTERN> -183.43536 -1175.68710 0.00000 -150.85573 0.00000 DYNA PRESS> 0.00000 -359.65146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.78004 248.89445 -1246.67449 301.44256 DYNA PROP> 21.24546 -994.85631 255.87619 2.92373 539.47719 DYNA INTERN> 78.22580 114.96535 0.00000 32.64474 37.46780 DYNA EXTERN> -183.43536 -1175.68710 0.00000 -150.85573 0.00000 DYNA PRESS> 0.00000 -359.65146 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 -997.21387 237.00426 -1234.21812 287.04204 DYNA PROP> 22.43674 -995.04275 244.56504 2.17112 429.26983 DYNA INTERN> 77.87098 126.78979 0.00000 31.82896 38.85312 DYNA EXTERN> -189.25246 -1171.50292 0.00000 -148.80559 0.00000 DYNA PRESS> 0.00000 -286.17989 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 -998.08824 259.36363 -1257.45187 314.12206 DYNA PROP> 20.62728 -995.03145 266.05024 3.05679 123.07551 DYNA INTERN> 77.02697 94.13039 0.00000 44.30187 40.77543 DYNA EXTERN> -171.71439 -1198.47945 0.00000 -143.49268 0.00000 DYNA PRESS> 0.00000 -82.05034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.45124 244.86668 -1242.31791 296.56442 AVER PROP> 21.19645 -995.11516 251.87317 2.33608 249.53304 AVER INTERN> 80.66167 112.37430 0.00000 38.58106 36.13437 AVER EXTERN> -178.67581 -1184.34520 0.00000 -147.04830 0.00000 AVER PRESS> 0.00000 -166.35536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1996.00000 0.36675 8.75215 8.97509 10.59995 FLUC PROP> 0.70286 0.06363 8.52833 0.39515 238.77627 FLUC INTERN> 6.38070 7.08318 0.00000 4.31277 4.31150 FLUC EXTERN> 6.88133 8.24470 0.00000 3.13813 0.00000 FLUC PRESS> 0.00000 159.18418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.02869375E-05 4.02869375E-05 E AT STEP 0 : -995.13532 -995.13532 CORR. COEFFICIENT : 0.18275895 0.18275895 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.08824 259.36363 -1257.45187 314.12206 DYNA PROP> 20.62728 -997.07048 266.05024 1.01776 123.07551 DYNA INTERN> 77.02697 94.13039 0.00000 44.30187 40.77543 DYNA EXTERN> -171.71439 -1198.47945 0.00000 -143.49268 0.00000 DYNA PRESS> 0.00000 -82.05034 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 -997.31289 235.66539 -1232.97828 285.42050 DYNA PROP> 22.19580 -995.11585 243.29427 2.19704 24.35450 DYNA INTERN> 85.39906 117.63224 0.00000 49.07731 34.08293 DYNA EXTERN> -189.22030 -1183.55735 0.00000 -146.39217 0.00000 DYNA PRESS> 0.00000 -16.23633 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 -998.15414 242.57052 -1240.72466 293.78349 DYNA PROP> 20.93774 -995.04570 249.23757 3.10844 149.56295 DYNA INTERN> 75.12441 122.81264 0.00000 33.54511 42.59240 DYNA EXTERN> -192.58843 -1173.31841 0.00000 -148.89238 0.00000 DYNA PRESS> 0.00000 -99.70863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.15414 242.57052 -1240.72466 293.78349 DYNA PROP> 20.93774 -996.00413 249.23757 2.15001 149.56295 DYNA INTERN> 75.12441 122.81264 0.00000 33.54511 42.59240 DYNA EXTERN> -192.58843 -1173.31841 0.00000 -148.89238 0.00000 DYNA PRESS> 0.00000 -99.70863 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 -997.25481 238.26393 -1235.51875 288.56767 DYNA PROP> 22.80928 -995.16491 245.73078 2.08990 877.53267 DYNA INTERN> 98.53020 101.64861 0.00000 42.65891 36.88393 DYNA EXTERN> -187.19000 -1179.39432 0.00000 -148.65608 0.00000 DYNA PRESS> 0.00000 -585.02178 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 -998.33110 258.81845 -1257.14955 313.46178 DYNA PROP> 20.89426 -995.03990 265.28857 3.29120 388.24266 DYNA INTERN> 78.49176 112.36032 0.00000 41.81683 35.05823 DYNA EXTERN> -177.94933 -1202.47181 0.00000 -144.45556 0.00000 DYNA PRESS> 0.00000 -258.82844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.33110 258.81845 -1257.14955 313.46178 DYNA PROP> 20.89426 -993.89308 265.28857 4.43801 388.24266 DYNA INTERN> 78.49176 112.36032 0.00000 41.81683 35.05823 DYNA EXTERN> -177.94933 -1202.47181 0.00000 -144.45556 0.00000 DYNA PRESS> 0.00000 -258.82844 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 -997.16234 248.76358 -1245.92592 301.28406 DYNA PROP> 22.60948 -995.06960 256.56155 2.09275 420.92387 DYNA INTERN> 90.06581 112.56404 0.00000 31.42957 33.40432 DYNA EXTERN> -179.87698 -1190.77096 0.00000 -142.74173 0.00000 DYNA PRESS> 0.00000 -280.61591 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 -997.65306 247.07682 -1244.72988 299.24119 DYNA PROP> 21.93603 -994.98744 254.27413 2.66562 -359.19383 DYNA INTERN> 85.43767 106.62893 0.00000 32.86919 46.50397 DYNA EXTERN> -177.41224 -1195.95223 0.00000 -142.80516 0.00000 DYNA PRESS> 0.00000 239.46255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.65306 247.07682 -1244.72988 299.24119 DYNA PROP> 21.93603 -998.36556 254.27413 -0.71250 -359.19383 DYNA INTERN> 85.43767 106.62893 0.00000 32.86919 46.50397 DYNA EXTERN> -177.41224 -1195.95223 0.00000 -142.80516 0.00000 DYNA PRESS> 0.00000 239.46255 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 -997.25972 238.29078 -1235.55050 288.60018 DYNA PROP> 22.48153 -995.03985 246.10963 2.21987 104.06955 DYNA INTERN> 88.22953 115.76085 0.00000 44.30877 37.05298 DYNA EXTERN> -192.24723 -1182.45214 0.00000 -146.20324 0.00000 DYNA PRESS> 0.00000 -69.37970 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 -997.81660 256.52146 -1254.33806 310.67983 DYNA PROP> 22.46311 -995.16616 263.97770 2.65044 227.81182 DYNA INTERN> 87.62548 102.06555 0.00000 41.33637 30.83182 DYNA EXTERN> -176.79938 -1188.98357 0.00000 -150.41431 0.00000 DYNA PRESS> 0.00000 -151.87455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.81660 256.52146 -1254.33806 310.67983 DYNA PROP> 22.46311 -998.68947 263.97770 -0.87287 227.81182 DYNA INTERN> 87.62548 102.06555 0.00000 41.33637 30.83182 DYNA EXTERN> -176.79938 -1188.98357 0.00000 -150.41431 0.00000 DYNA PRESS> 0.00000 -151.87455 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 -996.95524 237.37651 -1234.33175 287.49288 DYNA PROP> 22.99381 -995.07828 245.70132 1.87696 245.22952 DYNA INTERN> 86.92435 115.10913 0.00000 37.19933 33.45048 DYNA EXTERN> -178.42517 -1178.77564 0.00000 -149.81424 0.00000 DYNA PRESS> 0.00000 -163.48635 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 -997.77360 244.76139 -1242.53499 296.43691 DYNA PROP> 22.04926 -995.00037 252.12532 2.77323 282.48368 DYNA INTERN> 86.82395 100.44557 0.00000 35.37611 39.04911 DYNA EXTERN> -161.83598 -1192.29469 0.00000 -150.09907 0.00000 DYNA PRESS> 0.00000 -188.32245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.52709 246.66179 -1244.18888 298.73853 AVER PROP> 22.00497 -995.04985 254.09439 2.47724 253.26143 AVER INTERN> 86.24867 110.90566 0.00000 37.73684 35.77971 AVER EXTERN> -179.67227 -1188.58696 0.00000 -146.60054 0.00000 AVER PRESS> 0.00000 -168.84095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1998.00000 0.43064 9.30118 9.57343 11.26490 FLUC PROP> 0.73346 0.06434 9.02624 0.46851 275.35405 FLUC INTERN> 6.55788 7.08278 0.00000 4.88410 4.21704 FLUC EXTERN> 6.78979 7.85743 0.00000 3.05083 0.00000 FLUC PRESS> 0.00000 183.56936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.02830905E-05 4.02830905E-05 E AT STEP 0 : -995.07001 -995.07001 CORR. COEFFICIENT : 0.18074985 0.18074985 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.77360 244.76139 -1242.53499 296.43691 DYNA PROP> 22.04926 -996.42731 252.12532 1.34629 282.48368 DYNA INTERN> 86.82395 100.44557 0.00000 35.37611 39.04911 DYNA EXTERN> -161.83598 -1192.29469 0.00000 -150.09907 0.00000 DYNA PRESS> 0.00000 -188.32245 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 -997.36679 248.54658 -1245.91337 301.02125 DYNA PROP> 22.69588 -995.05240 256.26377 2.31439 481.18623 DYNA INTERN> 87.90038 111.72298 0.00000 39.23715 35.07911 DYNA EXTERN> -194.38613 -1174.65730 0.00000 -150.80955 0.00000 DYNA PRESS> 0.00000 -320.79082 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 -997.38587 238.25529 -1235.64116 288.55720 DYNA PROP> 22.72838 -995.05215 245.89362 2.33372 33.04511 DYNA INTERN> 93.94187 106.69559 0.00000 37.14838 34.21267 DYNA EXTERN> -159.76527 -1194.72063 0.00000 -153.15377 0.00000 DYNA PRESS> 0.00000 -22.03007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.38587 238.25529 -1235.64116 288.55720 DYNA PROP> 22.72838 -996.44036 245.89362 0.94551 33.04511 DYNA INTERN> 93.94187 106.69559 0.00000 37.14838 34.21267 DYNA EXTERN> -159.76527 -1194.72063 0.00000 -153.15377 0.00000 DYNA PRESS> 0.00000 -22.03007 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 -997.62933 242.92884 -1240.55817 294.21746 DYNA PROP> 21.88352 -995.03028 250.23712 2.59904 438.33815 DYNA INTERN> 90.07634 102.22383 0.00000 39.93628 34.88794 DYNA EXTERN> -170.82802 -1180.43185 0.00000 -156.42269 0.00000 DYNA PRESS> 0.00000 -292.22544 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 -997.45305 239.52931 -1236.98236 290.10020 DYNA PROP> 22.16742 -995.15210 247.04745 2.30096 279.72155 DYNA INTERN> 86.36133 103.60958 0.00000 40.02827 38.27537 DYNA EXTERN> -178.13646 -1170.43764 0.00000 -156.68281 0.00000 DYNA PRESS> 0.00000 -186.48103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.45305 239.52931 -1236.98236 290.10020 DYNA PROP> 22.16742 -996.18472 247.04745 1.26833 279.72155 DYNA INTERN> 86.36133 103.60958 0.00000 40.02827 38.27537 DYNA EXTERN> -178.13646 -1170.43764 0.00000 -156.68281 0.00000 DYNA PRESS> 0.00000 -186.48103 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 -998.30284 258.11681 -1256.41965 312.61201 DYNA PROP> 20.99061 -995.01188 264.71535 3.29096 238.85132 DYNA INTERN> 74.68253 104.65553 0.00000 45.50332 32.96976 DYNA EXTERN> -175.57579 -1182.72456 0.00000 -155.93045 0.00000 DYNA PRESS> 0.00000 -159.23421 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 -997.48160 251.46929 -1248.95088 304.56101 DYNA PROP> 22.32399 -995.10115 259.04029 2.38045 54.44789 DYNA INTERN> 91.16075 95.85190 0.00000 41.56263 41.61354 DYNA EXTERN> -182.11796 -1185.37942 0.00000 -151.64232 0.00000 DYNA PRESS> 0.00000 -36.29859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.48160 251.46929 -1248.95088 304.56101 DYNA PROP> 22.32399 -995.87169 259.04029 1.60991 54.44789 DYNA INTERN> 91.16075 95.85190 0.00000 41.56263 41.61354 DYNA EXTERN> -182.11796 -1185.37942 0.00000 -151.64232 0.00000 DYNA PRESS> 0.00000 -36.29859 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 -997.55598 244.61289 -1242.16887 296.25706 DYNA PROP> 21.59155 -995.03612 251.79992 2.51986 354.12587 DYNA INTERN> 87.10039 99.68677 0.00000 43.62995 36.99840 DYNA EXTERN> -177.27128 -1183.28549 0.00000 -149.02760 0.00000 DYNA PRESS> 0.00000 -236.08392 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 -997.20530 246.26614 -1243.47143 298.25934 DYNA PROP> 21.54734 -995.07682 253.62479 2.12848 -108.88579 DYNA INTERN> 75.07770 107.00865 0.00000 37.79297 39.00261 DYNA EXTERN> -171.51006 -1182.12718 0.00000 -148.71613 0.00000 DYNA PRESS> 0.00000 72.59053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.20530 246.26614 -1243.47143 298.25934 DYNA PROP> 21.54734 -994.61318 253.62479 2.59211 -108.88579 DYNA INTERN> 75.07770 107.00865 0.00000 37.79297 39.00261 DYNA EXTERN> -171.51006 -1182.12718 0.00000 -148.71613 0.00000 DYNA PRESS> 0.00000 72.59053 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 -997.59351 239.11702 -1236.71053 289.60086 DYNA PROP> 21.22142 -994.98537 246.19036 2.60815 385.69359 DYNA INTERN> 80.18522 105.37878 0.00000 42.86324 43.78530 DYNA EXTERN> -173.97271 -1181.98182 0.00000 -152.96854 0.00000 DYNA PRESS> 0.00000 -257.12906 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 -997.99864 259.24950 -1257.24813 313.98383 DYNA PROP> 20.38573 -995.09247 265.90914 2.90617 383.67901 DYNA INTERN> 74.24967 111.45204 0.00000 42.45176 33.57971 DYNA EXTERN> -187.42077 -1177.81884 0.00000 -153.74172 0.00000 DYNA PRESS> 0.00000 -255.78601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.53098 245.54160 -1243.07258 297.38183 AVER PROP> 22.00925 -995.06670 252.93147 2.46428 241.90406 AVER INTERN> 84.74725 107.26456 0.00000 40.16116 35.14832 AVER EXTERN> -176.19317 -1181.55422 0.00000 -152.64648 0.00000 AVER PRESS> 0.00000 -161.26937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2000.00000 0.39643 8.80351 9.07693 10.66216 FLUC PROP> 0.66544 0.06255 8.57975 0.42835 269.04493 FLUC INTERN> 6.46523 7.25975 0.00000 5.13150 4.01157 FLUC EXTERN> 7.92925 9.65237 0.00000 2.82980 0.00000 FLUC PRESS> 0.00000 179.36329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.11609649E-05 -6.11609649E-05 E AT STEP 0 : -995.03609 -995.03609 CORR. COEFFICIENT : -0.28226044 -0.28226044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.99864 259.24950 -1257.24813 313.98383 DYNA PROP> 20.38573 -994.84250 265.90914 3.15614 383.67901 DYNA INTERN> 74.24967 111.45204 0.00000 42.45176 33.57971 DYNA EXTERN> -187.42077 -1177.81884 0.00000 -153.74172 0.00000 DYNA PRESS> 0.00000 -255.78601 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 -997.40706 246.08523 -1243.49228 298.04024 DYNA PROP> 21.79409 -995.02624 253.26108 2.38081 198.09524 DYNA INTERN> 82.14161 113.27727 0.00000 33.44299 38.05759 DYNA EXTERN> -184.50789 -1173.46420 0.00000 -152.43967 0.00000 DYNA PRESS> 0.00000 -132.06350 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 -997.25236 239.00585 -1236.25821 289.46622 DYNA PROP> 21.80610 -994.97420 246.49816 2.27816 483.38932 DYNA INTERN> 79.93965 106.79625 0.00000 42.87505 42.70378 DYNA EXTERN> -184.04836 -1176.15399 0.00000 -148.37059 0.00000 DYNA PRESS> 0.00000 -322.25955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.25236 239.00585 -1236.25821 289.46622 DYNA PROP> 21.80610 -992.66664 246.49816 4.58572 483.38932 DYNA INTERN> 79.93965 106.79625 0.00000 42.87505 42.70378 DYNA EXTERN> -184.04836 -1176.15399 0.00000 -148.37059 0.00000 DYNA PRESS> 0.00000 -322.25955 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 -997.59541 243.52161 -1241.11702 294.93538 DYNA PROP> 21.22049 -994.99055 250.65058 2.60486 -17.59224 DYNA INTERN> 66.78218 113.47912 0.00000 46.10086 41.13006 DYNA EXTERN> -171.73423 -1188.72255 0.00000 -148.15245 0.00000 DYNA PRESS> 0.00000 11.72816 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 -996.53841 216.56587 -1213.10428 262.28858 DYNA PROP> 22.90595 -994.99935 224.62622 1.53906 87.86139 DYNA INTERN> 87.41941 132.32193 0.00000 41.23456 40.83309 DYNA EXTERN> -184.34424 -1182.07347 0.00000 -148.49556 0.00000 DYNA PRESS> 0.00000 -58.57426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.53841 216.56587 -1213.10428 262.28858 DYNA PROP> 22.90595 -991.76062 224.62622 4.77778 87.86139 DYNA INTERN> 87.41941 132.32193 0.00000 41.23456 40.83309 DYNA EXTERN> -184.34424 -1182.07347 0.00000 -148.49556 0.00000 DYNA PRESS> 0.00000 -58.57426 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 -997.07622 239.84064 -1236.91687 290.47726 DYNA PROP> 21.84425 -994.93392 247.37815 2.14230 318.98892 DYNA INTERN> 76.12000 130.28352 0.00000 35.57805 34.82647 DYNA EXTERN> -173.81218 -1189.30407 0.00000 -150.60866 0.00000 DYNA PRESS> 0.00000 -212.65928 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 -997.02543 241.70783 -1238.73326 292.73866 DYNA PROP> 22.06163 -994.79607 249.23397 2.22936 60.48051 DYNA INTERN> 83.48007 95.40748 0.00000 41.22331 40.12127 DYNA EXTERN> -172.18011 -1180.43755 0.00000 -146.34774 0.00000 DYNA PRESS> 0.00000 -40.32034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.02543 241.70783 -1238.73326 292.73866 DYNA PROP> 22.06163 -992.99838 249.23397 4.02705 60.48051 DYNA INTERN> 83.48007 95.40748 0.00000 41.22331 40.12127 DYNA EXTERN> -172.18011 -1180.43755 0.00000 -146.34774 0.00000 DYNA PRESS> 0.00000 -40.32034 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 -996.51200 234.89800 -1231.41000 284.49110 DYNA PROP> 23.20659 -994.91562 242.86578 1.59637 510.55827 DYNA INTERN> 91.67208 115.85575 0.00000 35.02907 36.98008 DYNA EXTERN> -180.41883 -1181.64942 0.00000 -148.87873 0.00000 DYNA PRESS> 0.00000 -340.37218 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 -997.85223 251.81669 -1249.66892 304.98176 DYNA PROP> 21.04069 -994.94384 258.48951 2.90839 424.51967 DYNA INTERN> 79.13810 99.57213 0.00000 41.69165 39.58677 DYNA EXTERN> -178.53141 -1179.27886 0.00000 -151.84730 0.00000 DYNA PRESS> 0.00000 -283.01311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.85223 251.81669 -1249.66892 304.98176 DYNA PROP> 21.04069 -995.84096 258.48951 2.01127 424.51967 DYNA INTERN> 79.13810 99.57213 0.00000 41.69165 39.58677 DYNA EXTERN> -178.53141 -1179.27886 0.00000 -151.84730 0.00000 DYNA PRESS> 0.00000 -283.01311 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 -998.11985 257.29468 -1255.41454 311.61630 DYNA PROP> 20.31502 -994.98199 263.73493 3.13787 524.99163 DYNA INTERN> 79.72270 104.94701 0.00000 44.76981 38.16390 DYNA EXTERN> -188.48347 -1182.26187 0.00000 -152.27262 0.00000 DYNA PRESS> 0.00000 -349.99442 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 -996.94558 239.54444 -1236.49001 290.11852 DYNA PROP> 22.40891 -995.15486 247.15148 1.79072 -72.71932 DYNA INTERN> 86.87339 113.44034 0.00000 45.06733 42.00779 DYNA EXTERN> -192.73271 -1182.92212 0.00000 -148.22404 0.00000 DYNA PRESS> 0.00000 48.47955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.39380 244.62535 -1242.01915 296.27214 AVER PROP> 21.77054 -994.98654 251.84939 2.40726 262.74174 AVER INTERN> 81.40931 108.92337 0.00000 40.50435 36.98254 AVER EXTERN> -178.16403 -1181.85236 0.00000 -149.82233 0.00000 AVER PRESS> 0.00000 -175.16116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2002.00000 0.40542 8.68531 8.94971 10.51901 FLUC PROP> 0.66266 0.08812 8.42201 0.43582 241.26034 FLUC INTERN> 6.29292 6.87366 0.00000 3.96876 4.22117 FLUC EXTERN> 7.19810 7.00859 0.00000 1.72336 0.00000 FLUC PRESS> 0.00000 160.84022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.37866777E-05 5.37866777E-05 E AT STEP 0 : -995.01346 -995.01346 CORR. COEFFICIENT : 0.17620972 0.17620972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.94558 239.54444 -1236.49001 290.11852 DYNA PROP> 22.40891 -993.72825 247.15148 3.21732 -72.71932 DYNA INTERN> 86.87339 113.44034 0.00000 45.06733 42.00779 DYNA EXTERN> -192.73271 -1182.92212 0.00000 -148.22404 0.00000 DYNA PRESS> 0.00000 48.47955 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 -997.70425 261.17788 -1258.88212 316.31934 DYNA PROP> 20.92343 -995.01013 267.93953 2.69412 61.28401 DYNA INTERN> 75.64422 97.76378 0.00000 41.98338 36.53074 DYNA EXTERN> -184.57338 -1183.27106 0.00000 -142.95980 0.00000 DYNA PRESS> 0.00000 -40.85601 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 -997.43456 243.19751 -1240.63207 294.54285 DYNA PROP> 21.91809 -995.05491 250.42527 2.37965 365.94778 DYNA INTERN> 80.91282 114.09521 0.00000 37.76599 30.04079 DYNA EXTERN> -173.59329 -1187.90207 0.00000 -141.95152 0.00000 DYNA PRESS> 0.00000 -243.96519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001200 2002.40000 -997.43456 243.19751 -1240.63207 294.54285 DYNA PROP> 21.91809 -997.60667 250.42527 -0.17210 365.94778 DYNA INTERN> 80.91282 114.09521 0.00000 37.76599 30.04079 DYNA EXTERN> -173.59329 -1187.90207 0.00000 -141.95152 0.00000 DYNA PRESS> 0.00000 -243.96519 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 -998.20257 258.66831 -1256.87088 313.27994 DYNA PROP> 20.52060 -995.01033 265.14590 3.19224 281.82024 DYNA INTERN> 73.92251 117.20051 0.00000 36.13242 39.40825 DYNA EXTERN> -175.42462 -1204.07153 0.00000 -144.03841 0.00000 DYNA PRESS> 0.00000 -187.88016 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 -997.50562 234.72592 -1232.23154 284.28269 DYNA PROP> 21.20742 -995.13918 241.92126 2.36644 358.38198 DYNA INTERN> 82.80385 119.92274 0.00000 39.96413 36.01732 DYNA EXTERN> -181.45582 -1179.70078 0.00000 -149.78298 0.00000 DYNA PRESS> 0.00000 -238.92132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.50562 234.72592 -1232.23154 284.28269 DYNA PROP> 21.20742 -995.75101 241.92126 1.75461 358.38198 DYNA INTERN> 82.80385 119.92274 0.00000 39.96413 36.01732 DYNA EXTERN> -181.45582 -1179.70078 0.00000 -149.78298 0.00000 DYNA PRESS> 0.00000 -238.92132 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 -997.75160 252.20470 -1249.95630 305.45169 DYNA PROP> 21.24786 -995.06065 259.15667 2.69095 495.76608 DYNA INTERN> 80.65483 116.46456 0.00000 34.51642 32.75662 DYNA EXTERN> -184.96010 -1180.39999 0.00000 -148.98864 0.00000 DYNA PRESS> 0.00000 -330.51072 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 -997.72681 257.01621 -1254.74302 311.27904 DYNA PROP> 21.14262 -994.94445 263.86197 2.78236 195.31452 DYNA INTERN> 76.28352 113.39621 0.00000 32.20268 38.39717 DYNA EXTERN> -174.32674 -1197.84920 0.00000 -142.84665 0.00000 DYNA PRESS> 0.00000 -130.20968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.72681 257.01621 -1254.74302 311.27904 DYNA PROP> 21.14262 -996.62833 263.86197 1.09848 195.31452 DYNA INTERN> 76.28352 113.39621 0.00000 32.20268 38.39717 DYNA EXTERN> -174.32674 -1197.84920 0.00000 -142.84665 0.00000 DYNA PRESS> 0.00000 -130.20968 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 -997.18315 242.19653 -1239.37969 293.33054 DYNA PROP> 21.80209 -995.04627 249.62400 2.13688 408.46174 DYNA INTERN> 85.62893 105.20381 0.00000 45.12768 37.49408 DYNA EXTERN> -177.37423 -1191.01573 0.00000 -144.44422 0.00000 DYNA PRESS> 0.00000 -272.30783 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 -997.55733 248.30759 -1245.86492 300.73180 DYNA PROP> 21.24815 -995.12896 255.39109 2.42837 73.79115 DYNA INTERN> 76.00861 100.07170 0.00000 40.96133 43.92684 DYNA EXTERN> -172.78969 -1187.74657 0.00000 -146.29714 0.00000 DYNA PRESS> 0.00000 -49.19410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55733 248.30759 -1245.86492 300.73180 DYNA PROP> 21.24815 -997.28873 255.39109 0.26861 73.79115 DYNA INTERN> 76.00861 100.07170 0.00000 40.96133 43.92684 DYNA EXTERN> -172.78969 -1187.74657 0.00000 -146.29714 0.00000 DYNA PRESS> 0.00000 -49.19410 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 -997.35057 241.38565 -1238.73622 292.34846 DYNA PROP> 21.86772 -995.11958 248.66011 2.23099 403.25156 DYNA INTERN> 91.14506 124.14812 0.00000 33.59470 31.56505 DYNA EXTERN> -174.57450 -1198.97933 0.00000 -145.63533 0.00000 DYNA PRESS> 0.00000 -268.83437 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 -998.29721 256.17713 -1254.47435 310.26281 DYNA PROP> 20.13029 -995.07964 262.29131 3.21757 170.10356 DYNA INTERN> 71.94635 104.86526 0.00000 45.92014 29.18320 DYNA EXTERN> -176.86013 -1183.71003 0.00000 -145.81914 0.00000 DYNA PRESS> 0.00000 -113.40237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.44863 246.85731 -1244.30594 298.97533 AVER PROP> 21.52239 -995.06569 254.00459 2.38294 255.56492 AVER INTERN> 81.42015 110.58016 0.00000 40.27159 35.68105 AVER EXTERN> -180.06126 -1186.71646 0.00000 -145.48118 0.00000 AVER PRESS> 0.00000 -170.37661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2004.00000 0.38640 8.35331 8.60299 10.11691 FLUC PROP> 0.64185 0.07592 8.11354 0.41504 247.11992 FLUC INTERN> 6.36277 7.18035 0.00000 4.76714 4.16059 FLUC EXTERN> 7.88532 8.22114 0.00000 2.41183 0.00000 FLUC PRESS> 0.00000 164.74661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.99269760E-05 -3.99269760E-05 E AT STEP 0 : -995.04571 -995.04571 CORR. COEFFICIENT : -0.15181135 -0.15181135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.29721 256.17713 -1254.47435 310.26281 DYNA PROP> 20.13029 -996.88636 262.29131 1.41086 170.10356 DYNA INTERN> 71.94635 104.86526 0.00000 45.92014 29.18320 DYNA EXTERN> -176.86013 -1183.71003 0.00000 -145.81914 0.00000 DYNA PRESS> 0.00000 -113.40237 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 -997.00236 245.58596 -1242.58832 297.43557 DYNA PROP> 22.45575 -995.22246 253.09291 1.77990 292.62988 DYNA INTERN> 92.86739 108.69116 0.00000 37.52588 35.37532 DYNA EXTERN> -186.26353 -1183.61989 0.00000 -147.16464 0.00000 DYNA PRESS> 0.00000 -195.08659 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 -997.71997 246.01991 -1243.73988 297.96113 DYNA PROP> 21.06631 -995.05480 252.64004 2.66518 493.73768 DYNA INTERN> 78.91358 112.94647 0.00000 44.89906 34.82896 DYNA EXTERN> -182.96325 -1185.62757 0.00000 -146.73712 0.00000 DYNA PRESS> 0.00000 -329.15845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.71997 246.01991 -1243.73988 297.96113 DYNA PROP> 21.06631 -995.23864 252.64004 2.48133 493.73768 DYNA INTERN> 78.91358 112.94647 0.00000 44.89906 34.82896 DYNA EXTERN> -182.96325 -1185.62757 0.00000 -146.73712 0.00000 DYNA PRESS> 0.00000 -329.15845 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 -997.93515 254.48960 -1252.42476 308.21900 DYNA PROP> 20.74756 -995.07910 260.93103 2.85605 553.67322 DYNA INTERN> 78.34628 99.72711 0.00000 46.46236 34.01517 DYNA EXTERN> -186.28784 -1177.12127 0.00000 -147.56657 0.00000 DYNA PRESS> 0.00000 -369.11548 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 -996.44252 232.03381 -1228.47634 281.02220 DYNA PROP> 23.00414 -995.15580 240.10280 1.28672 772.57015 DYNA INTERN> 98.61526 102.35347 0.00000 37.44298 40.61557 DYNA EXTERN> -182.93938 -1176.92745 0.00000 -147.63679 0.00000 DYNA PRESS> 0.00000 -515.04677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.44252 232.03381 -1228.47634 281.02220 DYNA PROP> 23.00414 -994.26477 240.10280 2.17776 772.57015 DYNA INTERN> 98.61526 102.35347 0.00000 37.44298 40.61557 DYNA EXTERN> -182.93938 -1176.92745 0.00000 -147.63679 0.00000 DYNA PRESS> 0.00000 -515.04677 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 -997.24126 250.33944 -1247.58069 303.19262 DYNA PROP> 22.00113 -994.87421 257.56172 2.36704 65.53126 DYNA INTERN> 76.41119 112.10523 0.00000 45.36471 43.26788 DYNA EXTERN> -184.86661 -1197.30796 0.00000 -142.55513 0.00000 DYNA PRESS> 0.00000 -43.68751 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 -997.90522 261.46028 -1259.36549 316.66136 DYNA PROP> 20.80521 -994.87348 268.15360 3.03174 -49.53212 DYNA INTERN> 79.29662 103.52524 0.00000 43.31798 32.82309 DYNA EXTERN> -186.69806 -1188.37479 0.00000 -143.25557 0.00000 DYNA PRESS> 0.00000 33.02141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.90522 261.46028 -1259.36549 316.66136 DYNA PROP> 20.80521 -995.12198 268.15360 2.78324 -49.53212 DYNA INTERN> 79.29662 103.52524 0.00000 43.31798 32.82309 DYNA EXTERN> -186.69806 -1188.37479 0.00000 -143.25557 0.00000 DYNA PRESS> 0.00000 33.02141 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 -996.72239 235.89914 -1232.62153 285.70361 DYNA PROP> 22.58559 -994.93368 243.72066 1.78871 265.52878 DYNA INTERN> 94.74801 106.40562 0.00000 44.38832 37.94348 DYNA EXTERN> -184.19277 -1186.50264 0.00000 -145.41157 0.00000 DYNA PRESS> 0.00000 -177.01918 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 -997.89099 254.81357 -1252.70455 308.61136 DYNA PROP> 21.10281 -994.90191 261.68927 2.98908 -12.18747 DYNA INTERN> 76.55301 107.59764 0.00000 33.11583 41.88129 DYNA EXTERN> -180.22408 -1181.71880 0.00000 -149.90945 0.00000 DYNA PRESS> 0.00000 8.12498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.89099 254.81357 -1252.70455 308.61136 DYNA PROP> 21.10281 -998.82908 261.68927 -0.93810 -12.18747 DYNA INTERN> 76.55301 107.59764 0.00000 33.11583 41.88129 DYNA EXTERN> -180.22408 -1181.71880 0.00000 -149.90945 0.00000 DYNA PRESS> 0.00000 8.12498 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 -997.46337 241.19727 -1238.66064 292.12031 DYNA PROP> 21.68471 -995.00986 248.46112 2.45351 801.97386 DYNA INTERN> 86.25825 114.18189 0.00000 29.81904 37.79083 DYNA EXTERN> -188.31943 -1164.79156 0.00000 -153.59968 0.00000 DYNA PRESS> 0.00000 -534.64924 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 -998.19797 244.79528 -1242.99325 296.47795 DYNA PROP> 20.93218 -994.99398 251.34628 3.20399 247.34588 DYNA INTERN> 78.75356 103.68399 0.00000 40.81483 38.70055 DYNA EXTERN> -188.99835 -1160.54270 0.00000 -155.40512 0.00000 DYNA PRESS> 0.00000 -164.89725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.40300 245.46198 -1242.86498 297.28541 AVER PROP> 21.56369 -995.01711 252.61725 2.38589 256.92744 AVER INTERN> 82.36243 109.59255 0.00000 39.81884 35.55185 AVER EXTERN> -181.39673 -1181.25371 0.00000 -147.54023 0.00000 AVER PRESS> 0.00000 -171.28496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2006.00000 0.39609 7.84255 8.11291 9.49831 FLUC PROP> 0.65398 0.09254 7.58147 0.43179 281.42394 FLUC INTERN> 6.16232 7.49117 0.00000 5.18267 4.30394 FLUC EXTERN> 6.99429 8.95997 0.00000 3.32140 0.00000 FLUC PRESS> 0.00000 187.61596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86898143E-04 1.86898143E-04 E AT STEP 0 : -995.11065 -995.11065 CORR. COEFFICIENT : 0.58300976 0.58300976 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.19797 244.79528 -1242.99325 296.47795 DYNA PROP> 20.93218 -993.70325 251.34628 4.49472 247.34588 DYNA INTERN> 78.75356 103.68399 0.00000 40.81483 38.70055 DYNA EXTERN> -188.99835 -1160.54270 0.00000 -155.40512 0.00000 DYNA PRESS> 0.00000 -164.89725 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 -997.35503 245.38052 -1242.73555 297.18675 DYNA PROP> 22.36867 -995.08189 253.00679 2.27314 -227.90375 DYNA INTERN> 77.90800 105.59601 0.00000 31.10282 46.15810 DYNA EXTERN> -165.79386 -1183.32329 0.00000 -154.38334 0.00000 DYNA PRESS> 0.00000 151.93584 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 -997.55536 232.95092 -1230.50628 282.13294 DYNA PROP> 21.46629 -994.90479 240.08416 2.65056 30.70715 DYNA INTERN> 82.68769 111.13257 0.00000 43.74285 41.58475 DYNA EXTERN> -179.86562 -1175.83201 0.00000 -153.95652 0.00000 DYNA PRESS> 0.00000 -20.47143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.55536 232.95092 -1230.50628 282.13294 DYNA PROP> 21.46629 -994.10156 240.08416 3.45380 30.70715 DYNA INTERN> 82.68769 111.13257 0.00000 43.74285 41.58475 DYNA EXTERN> -179.86562 -1175.83201 0.00000 -153.95652 0.00000 DYNA PRESS> 0.00000 -20.47143 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 -997.83985 248.85520 -1246.69504 301.39502 DYNA PROP> 21.13464 -995.02345 255.71494 2.81640 216.02786 DYNA INTERN> 82.04230 98.30004 0.00000 37.31772 35.13558 DYNA EXTERN> -161.91365 -1185.49318 0.00000 -152.08385 0.00000 DYNA PRESS> 0.00000 -144.01857 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 -997.65070 252.84480 -1250.49550 306.22693 DYNA PROP> 21.34146 -995.07184 260.17963 2.57886 701.25370 DYNA INTERN> 82.57149 121.31669 0.00000 34.12342 34.15745 DYNA EXTERN> -180.30928 -1191.03828 0.00000 -151.31699 0.00000 DYNA PRESS> 0.00000 -467.50247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003400 2006.80000 -997.65070 252.84480 -1250.49550 306.22693 DYNA PROP> 21.34146 -996.39048 260.17963 1.26022 701.25370 DYNA INTERN> 82.57149 121.31669 0.00000 34.12342 34.15745 DYNA EXTERN> -180.30928 -1191.03828 0.00000 -151.31699 0.00000 DYNA PRESS> 0.00000 -467.50247 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 -997.81736 255.22477 -1253.04213 309.10937 DYNA PROP> 21.48464 -995.00572 262.36410 2.81164 375.64114 DYNA INTERN> 86.86347 101.04404 0.00000 36.83589 35.38850 DYNA EXTERN> -168.23014 -1194.57682 0.00000 -150.36708 0.00000 DYNA PRESS> 0.00000 -250.42742 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 -997.54697 245.59493 -1243.14190 297.44642 DYNA PROP> 22.08393 -994.95306 253.00310 2.59391 494.72129 DYNA INTERN> 87.76857 113.50281 0.00000 31.64045 27.27487 DYNA EXTERN> -181.35076 -1171.13146 0.00000 -150.84638 0.00000 DYNA PRESS> 0.00000 -329.81419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.54697 245.59493 -1243.14190 297.44642 DYNA PROP> 22.08393 -995.04332 253.00310 2.50365 494.72129 DYNA INTERN> 87.76857 113.50281 0.00000 31.64045 27.27487 DYNA EXTERN> -181.35076 -1171.13146 0.00000 -150.84638 0.00000 DYNA PRESS> 0.00000 -329.81419 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 -996.63594 240.39840 -1237.03434 291.15277 DYNA PROP> 22.80269 -995.03862 248.66832 1.59732 502.19991 DYNA INTERN> 86.41454 108.70592 0.00000 27.22502 36.52629 DYNA EXTERN> -169.46029 -1178.21507 0.00000 -148.23076 0.00000 DYNA PRESS> 0.00000 -334.79994 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 -996.84692 245.36500 -1242.21192 297.16795 DYNA PROP> 22.32840 -994.91090 253.33748 1.93603 170.98606 DYNA INTERN> 83.62400 108.64713 0.00000 35.01419 38.52678 DYNA EXTERN> -166.65440 -1196.57657 0.00000 -144.79305 0.00000 DYNA PRESS> 0.00000 -113.99071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.84692 245.36500 -1242.21192 297.16795 DYNA PROP> 22.32840 -992.03784 253.33748 4.80909 170.98606 DYNA INTERN> 83.62400 108.64713 0.00000 35.01419 38.52678 DYNA EXTERN> -166.65440 -1196.57657 0.00000 -144.79305 0.00000 DYNA PRESS> 0.00000 -113.99071 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 -996.95293 255.98436 -1252.93730 310.02934 DYNA PROP> 22.38371 -994.96383 263.78095 1.98911 128.06404 DYNA INTERN> 78.06644 113.56879 0.00000 42.22028 31.63173 DYNA EXTERN> -185.92092 -1186.59773 0.00000 -145.90589 0.00000 DYNA PRESS> 0.00000 -85.37602 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 -997.31039 249.97832 -1247.28872 302.75527 DYNA PROP> 21.55924 -994.88061 257.35760 2.42978 414.31755 DYNA INTERN> 73.27094 126.65866 0.00000 37.47868 34.89867 DYNA EXTERN> -183.14259 -1188.29379 0.00000 -148.15928 0.00000 DYNA PRESS> 0.00000 -276.21170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.45979 245.80158 -1243.26137 297.69671 AVER PROP> 21.76696 -994.99259 253.20628 2.46720 245.89200 AVER INTERN> 82.96203 109.04496 0.00000 36.94105 36.77089 AVER EXTERN> -175.64178 -1182.91756 0.00000 -150.42097 0.00000 AVER PRESS> 0.00000 -163.92800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2008.00000 0.42435 8.71828 8.98717 10.55893 FLUC PROP> 0.69308 0.07809 8.46693 0.46060 282.91611 FLUC INTERN> 6.78582 6.99847 0.00000 4.93522 4.69790 FLUC EXTERN> 6.47493 8.77764 0.00000 3.32551 0.00000 FLUC PRESS> 0.00000 188.61074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64270240E-04 1.64270240E-04 E AT STEP 0 : -995.07481 -995.07481 CORR. COEFFICIENT : 0.60725767 0.60725767 VELOCITIES HAVE BEEN SCALED - 0.99074 OLD TEMPERATURE - 302.7553 NEW TEMPERATURE - 297.1753 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667913E-02 -1.36533820E-02 -1.6172461 VELOCITY : -2.24168260E-13 1.32909555E-13 7.62281828E-03 ANGULAR MOMENTUM : 63.073704 -2.7246545 -6.18505766E-09 KINETIC ENERGY : 0.10218660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.03141 245.25731 -1247.28872 297.03752 DYNA PROP> 21.55924 -999.57140 252.63512 2.46001 413.69336 DYNA INTERN> 73.27094 126.65866 0.00000 37.47868 34.89867 DYNA EXTERN> -183.14259 -1188.29379 0.00000 -148.15928 0.00000 DYNA PRESS> 0.00000 -275.79557 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 -1002.46539 243.83133 -1246.29672 295.31049 DYNA PROP> 20.68787 -999.70354 250.60009 2.76185 147.87976 DYNA INTERN> 72.49640 109.85598 0.00000 36.14712 37.90121 DYNA EXTERN> -176.58856 -1175.36679 0.00000 -150.74208 0.00000 DYNA PRESS> 0.00000 -98.58651 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 -1001.88655 230.44266 -1232.32921 279.09512 DYNA PROP> 22.25500 -999.77162 237.87494 2.11492 504.58555 DYNA INTERN> 86.59160 105.94083 0.00000 46.03544 44.72311 DYNA EXTERN> -184.20025 -1179.21173 0.00000 -152.20821 0.00000 DYNA PRESS> 0.00000 -336.39036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004200 2008.40000 -1001.88655 230.44266 -1232.32921 279.09512 DYNA PROP> 22.25500 -998.84020 237.87494 3.04635 504.58555 DYNA INTERN> 86.59160 105.94083 0.00000 46.03544 44.72311 DYNA EXTERN> -184.20025 -1179.21173 0.00000 -152.20821 0.00000 DYNA PRESS> 0.00000 -336.39036 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 -1002.87656 253.55867 -1256.43523 307.09152 DYNA PROP> 20.76542 -999.74552 260.22455 3.13104 3.04822 DYNA INTERN> 67.11332 112.57924 0.00000 28.12409 37.86500 DYNA EXTERN> -169.35798 -1181.57696 0.00000 -151.18193 0.00000 DYNA PRESS> 0.00000 -2.03215 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 -1001.98023 245.84911 -1247.82934 297.75427 DYNA PROP> 22.21862 -999.78225 253.24807 2.19797 -185.06555 DYNA INTERN> 84.35394 116.90190 0.00000 32.85922 31.37647 DYNA EXTERN> -171.36404 -1189.76622 0.00000 -152.19061 0.00000 DYNA PRESS> 0.00000 123.37703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.98023 245.84911 -1247.82934 297.75427 DYNA PROP> 22.21862 -1001.06298 253.24807 0.91724 -185.06555 DYNA INTERN> 84.35394 116.90190 0.00000 32.85922 31.37647 DYNA EXTERN> -171.36404 -1189.76622 0.00000 -152.19061 0.00000 DYNA PRESS> 0.00000 123.37703 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 -1002.81944 256.53186 -1259.35130 310.69243 DYNA PROP> 20.91078 -999.60643 263.13656 3.21302 389.12811 DYNA INTERN> 86.10163 101.30249 0.00000 34.43121 33.42727 DYNA EXTERN> -181.82229 -1181.45105 0.00000 -151.34056 0.00000 DYNA PRESS> 0.00000 -259.41874 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 -1003.05747 256.37972 -1259.43719 310.50817 DYNA PROP> 20.66135 -999.67414 262.93921 3.38333 529.82734 DYNA INTERN> 81.55477 106.39956 0.00000 36.12111 36.66750 DYNA EXTERN> -177.45722 -1192.13371 0.00000 -150.58921 0.00000 DYNA PRESS> 0.00000 -353.21823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1003.05747 256.37972 -1259.43719 310.50817 DYNA PROP> 20.66135 -1002.64734 262.93921 0.41014 529.82734 DYNA INTERN> 81.55477 106.39956 0.00000 36.12111 36.66750 DYNA EXTERN> -177.45722 -1192.13371 0.00000 -150.58921 0.00000 DYNA PRESS> 0.00000 -353.21823 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 -1002.62448 253.83333 -1256.45781 307.42417 DYNA PROP> 21.26487 -999.65814 260.64131 2.96634 491.58719 DYNA INTERN> 78.05170 102.82684 0.00000 40.61470 35.90706 DYNA EXTERN> -181.32141 -1178.89793 0.00000 -153.63876 0.00000 DYNA PRESS> 0.00000 -327.72479 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 -1002.32632 237.87265 -1240.19896 288.09377 DYNA PROP> 21.23383 -999.65578 244.71946 2.67054 207.14986 DYNA INTERN> 83.73233 105.63958 0.00000 36.80765 36.15340 DYNA EXTERN> -164.88304 -1187.71118 0.00000 -149.93771 0.00000 DYNA PRESS> 0.00000 -138.09991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.32632 237.87265 -1240.19896 288.09377 DYNA PROP> 21.23383 -1003.07842 244.71946 -0.75210 207.14986 DYNA INTERN> 83.73233 105.63958 0.00000 36.80765 36.15340 DYNA EXTERN> -164.88304 -1187.71118 0.00000 -149.93771 0.00000 DYNA PRESS> 0.00000 -138.09991 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 -1001.96912 252.97168 -1254.94080 306.38060 DYNA PROP> 21.82578 -999.69527 260.34750 2.27386 -163.66268 DYNA INTERN> 78.70292 106.64936 0.00000 34.25025 31.44639 DYNA EXTERN> -179.45062 -1176.84337 0.00000 -149.69573 0.00000 DYNA PRESS> 0.00000 109.10845 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 -1001.77778 245.05300 -1246.83078 296.79008 DYNA PROP> 22.19665 -999.69106 252.44651 2.08672 -60.29840 DYNA INTERN> 80.29488 106.67788 0.00000 36.72421 39.74830 DYNA EXTERN> -170.61599 -1189.22949 0.00000 -150.43056 0.00000 DYNA PRESS> 0.00000 40.19893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.15574 242.91188 -1245.06762 294.19692 AVER PROP> 21.67298 -999.74020 250.16034 2.41554 252.71645 AVER INTERN> 81.48267 110.21077 0.00000 36.88556 38.14976 AVER EXTERN> -177.71948 -1183.15788 0.00000 -150.91901 0.00000 AVER PRESS> 0.00000 -168.47763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2010.00000 0.39493 8.33726 8.60470 10.09748 FLUC PROP> 0.64435 0.06637 8.08931 0.42788 252.61444 FLUC INTERN> 6.33969 7.25795 0.00000 4.07868 4.32043 FLUC EXTERN> 6.61938 5.71273 0.00000 1.39536 0.00000 FLUC PRESS> 0.00000 168.40963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.85491638E-05 9.85491638E-05 E AT STEP 0 : -999.78953 -999.78953 CORR. COEFFICIENT : 0.42866690 0.42866690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.77778 245.05300 -1246.83078 296.79008 DYNA PROP> 22.19665 -999.95894 252.44651 1.81884 -60.29840 DYNA INTERN> 80.29488 106.67788 0.00000 36.72421 39.74830 DYNA EXTERN> -170.61599 -1189.22949 0.00000 -150.43056 0.00000 DYNA PRESS> 0.00000 40.19893 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 -1003.15237 252.24555 -1255.39791 305.50116 DYNA PROP> 20.28881 -999.70645 258.68275 3.44592 576.77446 DYNA INTERN> 73.75057 106.71170 0.00000 46.19661 30.11798 DYNA EXTERN> -172.32380 -1187.47583 0.00000 -152.37515 0.00000 DYNA PRESS> 0.00000 -384.51630 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 -1002.41795 252.04533 -1254.46328 305.25868 DYNA PROP> 21.43482 -999.74031 259.38226 2.67764 305.14138 DYNA INTERN> 72.58758 114.53639 0.00000 42.38977 34.03755 DYNA EXTERN> -178.29890 -1188.38404 0.00000 -151.33164 0.00000 DYNA PRESS> 0.00000 -203.42759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.41795 252.04533 -1254.46328 305.25868 DYNA PROP> 21.43482 -1001.04695 259.38226 1.37099 305.14138 DYNA INTERN> 72.58758 114.53639 0.00000 42.38977 34.03755 DYNA EXTERN> -178.29890 -1188.38404 0.00000 -151.33164 0.00000 DYNA PRESS> 0.00000 -203.42759 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 -1002.01548 235.59026 -1237.60574 285.32951 DYNA PROP> 22.46772 -999.80273 243.20041 2.21275 63.71369 DYNA INTERN> 84.98008 109.23384 0.00000 37.21129 41.98598 DYNA EXTERN> -184.89110 -1176.76531 0.00000 -149.36054 0.00000 DYNA PRESS> 0.00000 -42.47579 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 -1001.96618 235.33312 -1237.29930 285.01809 DYNA PROP> 21.88208 -999.71467 242.99650 2.25150 -73.52122 DYNA INTERN> 87.83830 112.42283 0.00000 42.18779 37.49864 DYNA EXTERN> -188.16793 -1182.92151 0.00000 -146.15744 0.00000 DYNA PRESS> 0.00000 49.01414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.96618 235.33312 -1237.29930 285.01809 DYNA PROP> 21.88208 -998.44759 242.99650 3.51859 -73.52122 DYNA INTERN> 87.83830 112.42283 0.00000 42.18779 37.49864 DYNA EXTERN> -188.16793 -1182.92151 0.00000 -146.15744 0.00000 DYNA PRESS> 0.00000 49.01414 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 -1002.07825 246.26027 -1248.33852 298.25224 DYNA PROP> 22.34228 -999.78244 253.99419 2.29581 191.21439 DYNA INTERN> 83.25218 108.71534 0.00000 35.32787 31.74076 DYNA EXTERN> -177.25224 -1187.89759 0.00000 -142.22483 0.00000 DYNA PRESS> 0.00000 -127.47626 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 -1002.09120 244.49199 -1246.58319 296.11063 DYNA PROP> 23.02702 -999.71232 252.44268 2.37888 334.13591 DYNA INTERN> 95.63851 104.66112 0.00000 35.26982 32.86320 DYNA EXTERN> -186.45958 -1182.48392 0.00000 -146.07233 0.00000 DYNA PRESS> 0.00000 -222.75727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.09120 244.49199 -1246.58319 296.11063 DYNA PROP> 23.02702 -998.13045 252.44268 3.96075 334.13591 DYNA INTERN> 95.63851 104.66112 0.00000 35.26982 32.86320 DYNA EXTERN> -186.45958 -1182.48392 0.00000 -146.07233 0.00000 DYNA PRESS> 0.00000 -222.75727 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 -1002.08086 240.65722 -1242.73808 291.46624 DYNA PROP> 22.41106 -999.78817 248.61433 2.29269 575.96459 DYNA INTERN> 85.87811 107.98405 0.00000 35.66574 32.08996 DYNA EXTERN> -185.16221 -1170.53589 0.00000 -148.65786 0.00000 DYNA PRESS> 0.00000 -383.97639 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 -1002.46129 249.50437 -1251.96567 302.18126 DYNA PROP> 22.48272 -999.81950 257.37386 2.64179 -119.45414 DYNA INTERN> 84.58130 99.47448 0.00000 37.33832 39.26914 DYNA EXTERN> -165.99328 -1197.18261 0.00000 -149.45302 0.00000 DYNA PRESS> 0.00000 79.63609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.46129 249.50437 -1251.96567 302.18126 DYNA PROP> 22.48272 -1000.31460 257.37386 2.14669 -119.45414 DYNA INTERN> 84.58130 99.47448 0.00000 37.33832 39.26914 DYNA EXTERN> -165.99328 -1197.18261 0.00000 -149.45302 0.00000 DYNA PRESS> 0.00000 79.63609 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 -1001.90842 241.44716 -1243.35557 292.42295 DYNA PROP> 23.86947 -999.81636 249.78691 2.09206 224.24603 DYNA INTERN> 90.91701 97.47797 0.00000 41.08312 39.55823 DYNA EXTERN> -175.04224 -1184.17648 0.00000 -153.17319 0.00000 DYNA PRESS> 0.00000 -149.49735 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 -1002.44868 248.40180 -1250.85049 300.84591 DYNA PROP> 22.54567 -999.69950 256.10054 2.74918 219.31559 DYNA INTERN> 91.07412 103.69952 0.00000 35.16173 36.74405 DYNA EXTERN> -177.67991 -1188.49127 0.00000 -151.35872 0.00000 DYNA PRESS> 0.00000 -146.21039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.26516 243.02858 -1245.29374 294.33826 AVER PROP> 22.24787 -999.74109 250.59773 2.52407 255.76440 AVER INTERN> 86.20347 108.67240 0.00000 37.95053 36.18575 AVER EXTERN> -179.50905 -1185.75319 0.00000 -149.04365 0.00000 AVER PRESS> 0.00000 -170.50960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2012.00000 0.46031 8.46016 8.75822 10.24632 FLUC PROP> 0.80574 0.07346 8.14716 0.49565 257.93306 FLUC INTERN> 6.91751 6.83107 0.00000 3.80360 4.39397 FLUC EXTERN> 6.97840 6.99162 0.00000 3.43890 0.00000 FLUC PRESS> 0.00000 171.95537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09212591E-04 -1.09212591E-04 E AT STEP 0 : -999.68642 -999.68642 CORR. COEFFICIENT : -0.42918175 -0.42918175 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.44868 248.40180 -1250.85049 300.84591 DYNA PROP> 22.54567 -997.81873 256.10054 4.62996 219.31559 DYNA INTERN> 91.07412 103.69952 0.00000 35.16173 36.74405 DYNA EXTERN> -177.67991 -1188.49127 0.00000 -151.35872 0.00000 DYNA PRESS> 0.00000 -146.21039 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 -1002.68883 248.02997 -1250.71880 300.39557 DYNA PROP> 22.55231 -999.71406 255.51464 2.97477 -28.51271 DYNA INTERN> 87.17655 100.42115 0.00000 39.41042 35.36772 DYNA EXTERN> -175.28382 -1184.58087 0.00000 -153.22995 0.00000 DYNA PRESS> 0.00000 19.00848 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 -1002.03549 239.59645 -1241.63194 290.18151 DYNA PROP> 22.60667 -999.69311 247.49788 2.34238 403.32775 DYNA INTERN> 82.92870 108.77198 0.00000 36.84076 41.93441 DYNA EXTERN> -175.02129 -1185.37749 0.00000 -151.70900 0.00000 DYNA PRESS> 0.00000 -268.88517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.03549 239.59645 -1241.63194 290.18151 DYNA PROP> 22.60667 -998.29368 247.49788 3.74181 403.32775 DYNA INTERN> 82.92870 108.77198 0.00000 36.84076 41.93441 DYNA EXTERN> -175.02129 -1185.37749 0.00000 -151.70900 0.00000 DYNA PRESS> 0.00000 -268.88517 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 -1002.15006 248.64992 -1250.79998 301.14640 DYNA PROP> 22.35127 -999.60014 256.27085 2.54993 577.35613 DYNA INTERN> 94.88923 98.94559 0.00000 39.83059 35.67559 DYNA EXTERN> -180.59669 -1186.38119 0.00000 -153.16309 0.00000 DYNA PRESS> 0.00000 -384.90409 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 -1002.36767 243.39812 -1245.76579 294.78581 DYNA PROP> 21.94832 -999.68762 250.87053 2.68005 343.02637 DYNA INTERN> 75.76010 116.05642 0.00000 36.44241 33.81259 DYNA EXTERN> -179.32767 -1175.92395 0.00000 -152.58569 0.00000 DYNA PRESS> 0.00000 -228.68425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36767 243.39812 -1245.76579 294.78581 DYNA PROP> 21.94832 -1003.54469 250.87053 -1.17702 343.02637 DYNA INTERN> 75.76010 116.05642 0.00000 36.44241 33.81259 DYNA EXTERN> -179.32767 -1175.92395 0.00000 -152.58569 0.00000 DYNA PRESS> 0.00000 -228.68425 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 -1001.78458 247.09270 -1248.87728 299.26042 DYNA PROP> 23.19521 -999.62892 255.13555 2.15566 273.79538 DYNA INTERN> 94.58464 111.13171 0.00000 37.34078 36.44285 DYNA EXTERN> -183.89816 -1195.23475 0.00000 -149.24436 0.00000 DYNA PRESS> 0.00000 -182.53026 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 -1001.71389 243.46012 -1245.17401 294.86090 DYNA PROP> 22.82926 -999.66143 251.45340 2.05246 54.85722 DYNA INTERN> 80.38490 116.74345 0.00000 43.46210 30.07619 DYNA EXTERN> -191.38849 -1177.66893 0.00000 -146.78322 0.00000 DYNA PRESS> 0.00000 -36.57148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.71389 243.46012 -1245.17401 294.86090 DYNA PROP> 22.82926 -998.48443 251.45340 3.22946 54.85722 DYNA INTERN> 80.38490 116.74345 0.00000 43.46210 30.07619 DYNA EXTERN> -191.38849 -1177.66893 0.00000 -146.78322 0.00000 DYNA PRESS> 0.00000 -36.57148 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 -1002.56672 244.87801 -1247.44473 296.57815 DYNA PROP> 21.77943 -999.50239 252.12195 3.06433 -139.88717 DYNA INTERN> 85.59965 110.08130 0.00000 35.19629 34.69924 DYNA EXTERN> -186.15290 -1183.10527 0.00000 -143.76303 0.00000 DYNA PRESS> 0.00000 93.25811 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 -1001.73108 242.15480 -1243.88588 293.27999 DYNA PROP> 22.99345 -999.62375 250.21504 2.10733 120.31741 DYNA INTERN> 85.68894 107.35160 0.00000 37.64474 38.42258 DYNA EXTERN> -183.53326 -1186.08387 0.00000 -143.37660 0.00000 DYNA PRESS> 0.00000 -80.21161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.73108 242.15480 -1243.88588 293.27999 DYNA PROP> 22.99345 -1001.07285 250.21504 0.65824 120.31741 DYNA INTERN> 85.68894 107.35160 0.00000 37.64474 38.42258 DYNA EXTERN> -183.53326 -1186.08387 0.00000 -143.37660 0.00000 DYNA PRESS> 0.00000 -80.21161 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 -1003.00963 242.20059 -1245.21022 293.33545 DYNA PROP> 21.70800 -999.54500 249.25133 3.46464 501.41652 DYNA INTERN> 85.97085 112.91927 0.00000 38.82284 36.83816 DYNA EXTERN> -189.29909 -1183.26457 0.00000 -147.19768 0.00000 DYNA PRESS> 0.00000 -334.27768 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 -1002.67699 251.15832 -1253.83531 304.18440 DYNA PROP> 21.93642 -999.63302 258.51539 3.04396 25.43463 DYNA INTERN> 83.83669 103.10345 0.00000 44.82906 34.20196 DYNA EXTERN> -186.68486 -1180.98930 0.00000 -152.13231 0.00000 DYNA PRESS> 0.00000 -16.95642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.20411 242.78018 -1244.98429 294.03741 AVER PROP> 22.40903 -999.64235 250.46693 2.56176 229.85965 AVER INTERN> 86.29617 108.74175 0.00000 38.57847 36.39076 AVER EXTERN> -181.75976 -1183.94064 0.00000 -149.29103 0.00000 AVER PRESS> 0.00000 -153.23977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2014.00000 0.44362 8.58827 8.87451 10.40148 FLUC PROP> 0.71434 0.08552 8.29997 0.47897 227.91388 FLUC INTERN> 6.64645 6.49115 0.00000 3.30849 4.14211 FLUC EXTERN> 7.74129 4.95928 0.00000 3.60153 0.00000 FLUC PRESS> 0.00000 151.94259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76017609E-04 1.76017609E-04 E AT STEP 0 : -999.73045 -999.73045 CORR. COEFFICIENT : 0.59418383 0.59418383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.67699 251.15832 -1253.83531 304.18440 DYNA PROP> 21.93642 -1000.20162 258.51539 2.47537 25.43463 DYNA INTERN> 83.83669 103.10345 0.00000 44.82906 34.20196 DYNA EXTERN> -186.68486 -1180.98930 0.00000 -152.13231 0.00000 DYNA PRESS> 0.00000 -16.95642 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 -1002.69758 246.37477 -1249.07235 298.39091 DYNA PROP> 21.79566 -999.71809 253.86133 2.97950 329.18666 DYNA INTERN> 85.70571 109.93775 0.00000 37.53153 34.90846 DYNA EXTERN> -166.82548 -1194.73195 0.00000 -155.59837 0.00000 DYNA PRESS> 0.00000 -219.45778 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 -1002.09861 228.59279 -1230.69140 276.85469 DYNA PROP> 22.67698 -999.74273 236.45416 2.35588 622.62368 DYNA INTERN> 87.01443 108.28932 0.00000 40.47306 37.13712 DYNA EXTERN> -176.21611 -1171.72222 0.00000 -155.66700 0.00000 DYNA PRESS> 0.00000 -415.08246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007200 2014.40000 -1002.09861 228.59279 -1230.69140 276.85469 DYNA PROP> 22.67698 -1000.88871 236.45416 1.20990 622.62368 DYNA INTERN> 87.01443 108.28932 0.00000 40.47306 37.13712 DYNA EXTERN> -176.21611 -1171.72222 0.00000 -155.66700 0.00000 DYNA PRESS> 0.00000 -415.08246 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 -1003.10869 257.81890 -1260.92759 312.25120 DYNA PROP> 21.11050 -999.60963 264.71224 3.49906 55.67912 DYNA INTERN> 80.57466 103.98013 0.00000 37.77464 28.13776 DYNA EXTERN> -178.00278 -1178.98763 0.00000 -154.40436 0.00000 DYNA PRESS> 0.00000 -37.11941 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 -1002.66110 250.97762 -1253.63873 303.96555 DYNA PROP> 21.13302 -999.57400 257.92388 3.08710 225.59372 DYNA INTERN> 77.46485 114.68668 0.00000 23.57364 38.32816 DYNA EXTERN> -170.04302 -1190.99520 0.00000 -146.65384 0.00000 DYNA PRESS> 0.00000 -150.39581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66110 250.97762 -1253.63873 303.96555 DYNA PROP> 21.13302 -999.90148 257.92388 2.75962 225.59372 DYNA INTERN> 77.46485 114.68668 0.00000 23.57364 38.32816 DYNA EXTERN> -170.04302 -1190.99520 0.00000 -146.65384 0.00000 DYNA PRESS> 0.00000 -150.39581 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 -1002.13654 243.88733 -1246.02387 295.37831 DYNA PROP> 22.50937 -999.57589 251.49703 2.56065 576.36398 DYNA INTERN> 93.33529 107.79622 0.00000 31.17312 31.56475 DYNA EXTERN> -180.07766 -1185.76754 0.00000 -144.04804 0.00000 DYNA PRESS> 0.00000 -384.24266 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 -1002.36616 231.08228 -1233.44844 279.86978 DYNA PROP> 22.14642 -999.48062 238.47013 2.88554 87.09861 DYNA INTERN> 83.47799 106.45673 0.00000 49.84099 34.90714 DYNA EXTERN> -168.91769 -1196.94570 0.00000 -142.26789 0.00000 DYNA PRESS> 0.00000 -58.06574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.36616 231.08228 -1233.44844 279.86978 DYNA PROP> 22.14642 -1002.06777 238.47013 0.29838 87.09861 DYNA INTERN> 83.47799 106.45673 0.00000 49.84099 34.90714 DYNA EXTERN> -168.91769 -1196.94570 0.00000 -142.26789 0.00000 DYNA PRESS> 0.00000 -58.06574 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 -1001.85066 241.96658 -1243.81724 293.05204 DYNA PROP> 22.44415 -999.66355 249.73274 2.18711 889.28591 DYNA INTERN> 87.98187 107.80678 0.00000 32.87851 34.63040 DYNA EXTERN> -176.46657 -1183.46893 0.00000 -147.17928 0.00000 DYNA PRESS> 0.00000 -592.85727 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 -1001.98120 244.51555 -1246.49675 296.13917 DYNA PROP> 22.03078 -999.71839 252.23760 2.26281 210.07731 DYNA INTERN> 84.85164 122.32181 0.00000 30.54857 33.03975 DYNA EXTERN> -180.56358 -1187.25386 0.00000 -149.44107 0.00000 DYNA PRESS> 0.00000 -140.05154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.98120 244.51555 -1246.49675 296.13917 DYNA PROP> 22.03078 -999.54567 252.23760 2.43553 210.07731 DYNA INTERN> 84.85164 122.32181 0.00000 30.54857 33.03975 DYNA EXTERN> -180.56358 -1187.25386 0.00000 -149.44107 0.00000 DYNA PRESS> 0.00000 -140.05154 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 -1002.33030 246.57705 -1248.90735 298.63590 DYNA PROP> 21.59500 -999.65939 253.84235 2.67091 273.89550 DYNA INTERN> 82.02284 111.16997 0.00000 41.20565 36.44677 DYNA EXTERN> -192.39134 -1173.79165 0.00000 -153.56959 0.00000 DYNA PRESS> 0.00000 -182.59700 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 -1002.59048 253.34565 -1255.93613 306.83352 DYNA PROP> 21.56889 -999.81957 260.44588 2.77092 644.82782 DYNA INTERN> 81.99560 105.10273 0.00000 43.17993 36.22114 DYNA EXTERN> -180.48220 -1188.05721 0.00000 -153.89613 0.00000 DYNA PRESS> 0.00000 -429.88522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1002.17976 242.80770 -1244.98746 294.07075 AVER PROP> 22.15557 -999.64849 250.40448 2.53126 270.64376 AVER INTERN> 84.58793 109.39319 0.00000 36.81158 35.79764 AVER EXTERN> -180.59169 -1181.07867 0.00000 -149.90745 0.00000 AVER PRESS> 0.00000 -180.42917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2016.00000 0.39443 9.04377 9.29365 10.95314 FLUC PROP> 0.63915 0.08671 8.78268 0.41728 255.90869 FLUC INTERN> 6.51846 6.70249 0.00000 5.16362 4.31146 FLUC EXTERN> 6.03292 7.69010 0.00000 4.86917 0.00000 FLUC PRESS> 0.00000 170.60579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.86244516E-05 8.86244516E-05 E AT STEP 0 : -999.69285 -999.69285 CORR. COEFFICIENT : 0.29504500 0.29504500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.59048 253.34565 -1255.93613 306.83352 DYNA PROP> 21.56889 -1003.36206 260.44588 -0.77158 644.82782 DYNA INTERN> 81.99560 105.10273 0.00000 43.17993 36.22114 DYNA EXTERN> -180.48220 -1188.05721 0.00000 -153.89613 0.00000 DYNA PRESS> 0.00000 -429.88522 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 -1002.03918 238.96716 -1241.00633 289.41936 DYNA PROP> 21.89053 -999.71931 246.36182 2.31987 275.82199 DYNA INTERN> 82.34698 120.94788 0.00000 42.34046 34.77646 DYNA EXTERN> -190.58742 -1177.67828 0.00000 -153.15241 0.00000 DYNA PRESS> 0.00000 -183.88133 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 -1001.70374 236.36758 -1238.07132 286.27095 DYNA PROP> 22.80570 -999.69566 244.27425 2.00808 -17.28329 DYNA INTERN> 87.73077 111.57548 0.00000 31.87554 30.54363 DYNA EXTERN> -168.87844 -1179.90321 0.00000 -151.01507 0.00000 DYNA PRESS> 0.00000 11.52219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.70374 236.36758 -1238.07132 286.27095 DYNA PROP> 22.80570 -998.49110 244.27425 3.21264 -17.28329 DYNA INTERN> 87.73077 111.57548 0.00000 31.87554 30.54363 DYNA EXTERN> -168.87844 -1179.90321 0.00000 -151.01507 0.00000 DYNA PRESS> 0.00000 11.52219 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 -1001.47335 224.71471 -1226.18807 272.15785 DYNA PROP> 22.59140 -999.58558 232.54580 1.88777 -32.71439 DYNA INTERN> 87.55443 115.01779 0.00000 39.36422 32.12465 DYNA EXTERN> -172.53843 -1182.67020 0.00000 -145.04053 0.00000 DYNA PRESS> 0.00000 21.80960 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 -1001.70540 241.31635 -1243.02175 292.26453 DYNA PROP> 21.76814 -999.61552 248.74827 2.08988 -249.03428 DYNA INTERN> 83.07110 108.08022 0.00000 32.55631 34.35274 DYNA EXTERN> -177.46598 -1176.85763 0.00000 -146.75850 0.00000 DYNA PRESS> 0.00000 166.02286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.70540 241.31635 -1243.02175 292.26453 DYNA PROP> 21.76814 -1000.47856 248.74827 1.22683 -249.03428 DYNA INTERN> 83.07110 108.08022 0.00000 32.55631 34.35274 DYNA EXTERN> -177.46598 -1176.85763 0.00000 -146.75850 0.00000 DYNA PRESS> 0.00000 166.02286 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 -1002.19341 243.08721 -1245.28062 294.40927 DYNA PROP> 21.06764 -999.55015 250.02138 2.64326 787.41462 DYNA INTERN> 82.71818 116.03696 0.00000 35.52379 36.60789 DYNA EXTERN> -189.59855 -1176.43515 0.00000 -150.13375 0.00000 DYNA PRESS> 0.00000 -524.94308 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 -1001.52429 230.01007 -1231.53437 278.57120 DYNA PROP> 21.97153 -999.63635 237.54910 1.88794 444.58815 DYNA INTERN> 90.47398 104.79002 0.00000 45.54245 38.72389 DYNA EXTERN> -183.65465 -1176.02213 0.00000 -151.38792 0.00000 DYNA PRESS> 0.00000 -296.39210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.52429 230.01007 -1231.53437 278.57120 DYNA PROP> 21.97153 -998.84178 237.54910 2.68251 444.58815 DYNA INTERN> 90.47398 104.79002 0.00000 45.54245 38.72389 DYNA EXTERN> -183.65465 -1176.02213 0.00000 -151.38792 0.00000 DYNA PRESS> 0.00000 -296.39210 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 -1002.02016 252.59268 -1254.61284 305.92158 DYNA PROP> 21.23555 -999.60467 259.52744 2.41549 315.87496 DYNA INTERN> 82.94969 102.02314 0.00000 38.49368 37.06081 DYNA EXTERN> -179.97075 -1184.73841 0.00000 -150.43100 0.00000 DYNA PRESS> 0.00000 -210.58331 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 -1002.14600 244.15672 -1246.30273 295.70458 DYNA PROP> 21.38447 -999.62673 251.01314 2.51927 26.41320 DYNA INTERN> 79.26131 105.84386 0.00000 44.20029 38.33353 DYNA EXTERN> -186.27671 -1179.31790 0.00000 -148.34711 0.00000 DYNA PRESS> 0.00000 -17.60880 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> 1008800 2017.60000 -1002.14600 244.15672 -1246.30273 295.70458 DYNA PROP> 21.38447 -1002.46398 251.01314 -0.31797 26.41320 DYNA INTERN> 79.26131 105.84386 0.00000 44.20029 38.33353 DYNA EXTERN> -186.27671 -1179.31790 0.00000 -148.34711 0.00000 DYNA PRESS> 0.00000 -17.60880 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 -1001.61257 240.60352 -1242.21609 291.40120 DYNA PROP> 21.92266 -999.62865 247.98032 1.98392 310.32005 DYNA INTERN> 88.31459 113.94419 0.00000 29.57335 32.27733 DYNA EXTERN> -170.61011 -1192.27291 0.00000 -143.44254 0.00000 DYNA PRESS> 0.00000 -206.88003 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 -1001.92977 255.51374 -1257.44351 309.45936 DYNA PROP> 20.76573 -999.61471 262.51523 2.31506 396.02521 DYNA INTERN> 77.70133 114.15798 0.00000 32.88660 25.68517 DYNA EXTERN> -179.30262 -1183.72665 0.00000 -144.84532 0.00000 DYNA PRESS> 0.00000 -264.01681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.99659 242.93410 -1244.93070 294.22383 AVER PROP> 21.61289 -999.60787 250.09748 2.38873 244.07560 AVER INTERN> 83.45408 107.58659 0.00000 39.58999 35.61330 AVER EXTERN> -180.07154 -1182.24229 0.00000 -148.86083 0.00000 AVER PRESS> 0.00000 -162.71707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2018.00000 0.34685 7.85055 8.07338 9.50800 FLUC PROP> 0.62624 0.06169 7.63461 0.36895 271.93316 FLUC INTERN> 6.31030 6.75377 0.00000 4.70742 4.18812 FLUC EXTERN> 7.04152 6.45597 0.00000 2.80762 0.00000 FLUC PRESS> 0.00000 181.28878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.85053153E-05 6.85053153E-05 E AT STEP 0 : -999.64216 -999.64216 CORR. COEFFICIENT : 0.32054091 0.32054091 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.92977 255.51374 -1257.44351 309.45936 DYNA PROP> 20.76573 -999.37207 262.51523 2.55770 396.02521 DYNA INTERN> 77.70133 114.15798 0.00000 32.88660 25.68517 DYNA EXTERN> -179.30262 -1183.72665 0.00000 -144.84532 0.00000 DYNA PRESS> 0.00000 -264.01681 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 -1001.82822 233.69596 -1235.52418 283.03527 DYNA PROP> 21.31437 -999.69495 240.86510 2.13326 358.76100 DYNA INTERN> 77.14908 115.72106 0.00000 40.26517 31.44621 DYNA EXTERN> -189.44547 -1162.61265 0.00000 -148.04758 0.00000 DYNA PRESS> 0.00000 -239.17400 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 -1001.83738 228.01389 -1229.85127 276.15357 DYNA PROP> 21.76972 -999.63933 235.18702 2.19805 -32.28256 DYNA INTERN> 80.09347 118.42029 0.00000 42.24494 37.49900 DYNA EXTERN> -170.98717 -1192.21024 0.00000 -144.91156 0.00000 DYNA PRESS> 0.00000 21.52171 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> 1009200 2018.40000 -1001.83738 228.01389 -1229.85127 276.15357 DYNA PROP> 21.76972 -997.48412 235.18702 4.35327 -32.28256 DYNA INTERN> 80.09347 118.42029 0.00000 42.24494 37.49900 DYNA EXTERN> -170.98717 -1192.21024 0.00000 -144.91156 0.00000 DYNA PRESS> 0.00000 21.52171 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 -1001.89688 242.99987 -1244.89675 294.30348 DYNA PROP> 20.71624 -999.76213 250.09187 2.13474 150.44796 DYNA INTERN> 76.57284 118.90152 0.00000 42.36872 27.15422 DYNA EXTERN> -171.38667 -1192.30237 0.00000 -146.20500 0.00000 DYNA PRESS> 0.00000 -100.29864 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 -1001.63384 231.68945 -1233.32329 280.60514 DYNA PROP> 22.18548 -999.72247 239.01892 1.91137 -12.44144 DYNA INTERN> 87.49023 114.10098 0.00000 35.39202 37.53837 DYNA EXTERN> -177.23621 -1184.68654 0.00000 -145.92213 0.00000 DYNA PRESS> 0.00000 8.29429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.63384 231.68945 -1233.32329 280.60514 DYNA PROP> 22.18548 -999.50144 239.01892 2.13241 -12.44144 DYNA INTERN> 87.49023 114.10098 0.00000 35.39202 37.53837 DYNA EXTERN> -177.23621 -1184.68654 0.00000 -145.92213 0.00000 DYNA PRESS> 0.00000 8.29429 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 -1002.18075 245.60856 -1247.78931 297.46294 DYNA PROP> 21.59449 -999.61276 252.48983 2.56799 682.31216 DYNA INTERN> 90.91696 96.42781 0.00000 43.43824 31.49320 DYNA EXTERN> -169.01461 -1192.83036 0.00000 -148.22055 0.00000 DYNA PRESS> 0.00000 -454.87478 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 -1002.66721 267.99876 -1270.66596 324.58029 DYNA PROP> 20.15893 -999.55750 274.15612 3.10971 531.80754 DYNA INTERN> 78.77367 100.20995 0.00000 35.93165 31.41199 DYNA EXTERN> -173.59232 -1192.12836 0.00000 -151.27255 0.00000 DYNA PRESS> 0.00000 -354.53836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1002.66721 267.99876 -1270.66596 324.58029 DYNA PROP> 20.15893 -1003.56128 274.15612 -0.89407 531.80754 DYNA INTERN> 78.77367 100.20995 0.00000 35.93165 31.41199 DYNA EXTERN> -173.59232 -1192.12836 0.00000 -151.27255 0.00000 DYNA PRESS> 0.00000 -354.53836 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 -1002.05328 249.96503 -1252.01830 302.73917 DYNA PROP> 20.55438 -999.56214 256.66437 2.49114 484.31706 DYNA INTERN> 78.23522 102.73065 0.00000 45.35001 29.60210 DYNA EXTERN> -167.28526 -1184.92156 0.00000 -155.72946 0.00000 DYNA PRESS> 0.00000 -322.87804 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 -1001.48724 236.12963 -1237.61687 285.98275 DYNA PROP> 21.90570 -999.52836 243.30825 1.95888 531.47443 DYNA INTERN> 90.32908 111.15110 0.00000 34.83355 32.82601 DYNA EXTERN> -175.56935 -1177.92096 0.00000 -153.26630 0.00000 DYNA PRESS> 0.00000 -354.31628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.48724 236.12963 -1237.61687 285.98275 DYNA PROP> 21.90570 -998.97328 243.30825 2.51397 531.47443 DYNA INTERN> 90.32908 111.15110 0.00000 34.83355 32.82601 DYNA EXTERN> -175.56935 -1177.92096 0.00000 -153.26630 0.00000 DYNA PRESS> 0.00000 -354.31628 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 -1001.80200 234.30093 -1236.10294 283.76797 DYNA PROP> 21.46421 -999.52779 241.54777 2.27421 179.40418 DYNA INTERN> 75.01647 117.15085 0.00000 36.69709 37.60588 DYNA EXTERN> -165.72361 -1181.60090 0.00000 -155.24872 0.00000 DYNA PRESS> 0.00000 -119.60279 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 -1002.67881 245.10726 -1247.78607 296.85580 DYNA PROP> 20.35635 -999.50733 251.35936 3.17149 264.04567 DYNA INTERN> 83.06117 104.32535 0.00000 36.79172 31.59744 DYNA EXTERN> -173.35611 -1172.81384 0.00000 -157.39179 0.00000 DYNA PRESS> 0.00000 -176.03045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.95002 241.33875 -1243.28878 292.29166 AVER PROP> 21.33611 -999.62187 248.32302 2.32816 243.87683 AVER INTERN> 81.75686 108.58922 0.00000 39.19625 33.94924 AVER EXTERN> -174.34108 -1182.47719 0.00000 -149.96208 0.00000 AVER PRESS> 0.00000 -162.58455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2020.00000 0.34807 8.73117 8.95605 10.57455 FLUC PROP> 0.58846 0.08917 8.51910 0.36625 244.03940 FLUC INTERN> 6.41465 6.29769 0.00000 4.80290 4.10172 FLUC EXTERN> 6.59226 7.92279 0.00000 3.99358 0.00000 FLUC PRESS> 0.00000 162.69293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.14231930E-04 2.14231930E-04 E AT STEP 0 : -999.72909 -999.72909 CORR. COEFFICIENT : 0.69357273 0.69357273 VELOCITIES HAVE BEEN SCALED - 1.03674 OLD TEMPERATURE - 296.8558 NEW TEMPERATURE - 319.0675 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667913E-02 -1.36533820E-02 -1.5599179 VELOCITY : -4.84285094E-14 6.28583306E-15 3.20198624E-03 ANGULAR MOMENTUM : 135.87610 228.81480 -1.62226786E-10 KINETIC ENERGY : 1.80302493E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.49556 263.29051 -1247.78607 318.87801 DYNA PROP> 20.35635 -982.41243 269.54630 2.08313 266.13191 DYNA INTERN> 83.06117 104.32535 0.00000 36.79172 31.59744 DYNA EXTERN> -173.35611 -1172.81384 0.00000 -157.39179 0.00000 DYNA PRESS> 0.00000 -177.42128 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 -983.03466 252.45566 -1235.49032 305.75563 DYNA PROP> 22.42627 -981.01071 260.16784 2.02395 2.09930 DYNA INTERN> 88.85375 113.13563 0.00000 41.84751 28.03258 DYNA EXTERN> -174.87905 -1175.43191 0.00000 -157.04884 0.00000 DYNA PRESS> 0.00000 -1.39954 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 -983.67167 252.67618 -1236.34786 306.02272 DYNA PROP> 21.67579 -980.94848 259.80704 2.72319 -10.46381 DYNA INTERN> 85.24761 108.11664 0.00000 36.60695 26.85364 DYNA EXTERN> -161.99211 -1176.85559 0.00000 -154.32499 0.00000 DYNA PRESS> 0.00000 6.97587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -983.67167 252.67618 -1236.34786 306.02272 DYNA PROP> 21.67579 -980.04268 259.80704 3.62899 -10.46381 DYNA INTERN> 85.24761 108.11664 0.00000 36.60695 26.85364 DYNA EXTERN> -161.99211 -1176.85559 0.00000 -154.32499 0.00000 DYNA PRESS> 0.00000 6.97587 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 -983.76271 244.00496 -1227.76767 295.52077 DYNA PROP> 21.72916 -980.94201 251.20469 2.82070 614.16723 DYNA INTERN> 86.50016 112.54340 0.00000 44.51863 34.62613 DYNA EXTERN> -180.80555 -1173.81944 0.00000 -151.33101 0.00000 DYNA PRESS> 0.00000 -409.44482 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 -983.75146 257.29697 -1241.04843 311.61907 DYNA PROP> 21.23365 -980.98537 264.28144 2.76609 330.27847 DYNA INTERN> 88.43270 109.83478 0.00000 37.21344 34.33702 DYNA EXTERN> -183.80523 -1175.43029 0.00000 -151.63086 0.00000 DYNA PRESS> 0.00000 -220.18565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98894 OLD TEMPERATURE - 311.6191 NEW TEMPERATURE - 304.7653 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667913E-02 -1.36533820E-02 -1.6031514 VELOCITY : -2.67163846E-15 -1.36257128E-14 -4.03775225E-03 ANGULAR MOMENTUM : -26.440162 -136.77921 -6.56861141E-11 KINETIC ENERGY : 2.86709541E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.48535 251.56308 -1241.04843 304.67461 DYNA PROP> 21.23365 -987.15706 258.54599 2.32829 329.55904 DYNA INTERN> 88.43270 109.83478 0.00000 37.21344 34.33702 DYNA EXTERN> -183.80523 -1175.43029 0.00000 -151.63086 0.00000 DYNA PRESS> 0.00000 -219.70603 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 -988.79130 245.89554 -1234.68683 297.81050 DYNA PROP> 22.48760 -986.80475 253.52973 1.98654 96.98422 DYNA INTERN> 86.24352 120.57028 0.00000 47.36096 30.78619 DYNA EXTERN> -179.31680 -1190.80057 0.00000 -149.53041 0.00000 DYNA PRESS> 0.00000 -64.65615 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 -989.69684 252.02052 -1241.71736 305.22863 DYNA PROP> 21.14238 -986.68944 258.92907 3.00740 77.49348 DYNA INTERN> 76.15382 104.43049 0.00000 39.32579 39.88032 DYNA EXTERN> -166.34597 -1191.49292 0.00000 -143.66889 0.00000 DYNA PRESS> 0.00000 -51.66232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98027 OLD TEMPERATURE - 305.2286 NEW TEMPERATURE - 293.3007 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667913E-02 -1.36533820E-02 -1.6016260 VELOCITY : 1.04817546E-14 -7.69221774E-15 3.09051643E-04 ANGULAR MOMENTUM : 94.000241 68.950410 -1.14467670E-10 KINETIC ENERGY : 1.67967370E-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> 1010600 2021.20000 -999.57258 242.14479 -1241.71736 293.26787 DYNA PROP> 21.14238 -997.26895 249.05011 2.30362 76.12669 DYNA INTERN> 76.15382 104.43049 0.00000 39.32579 39.88032 DYNA EXTERN> -166.34597 -1191.49292 0.00000 -143.66889 0.00000 DYNA PRESS> 0.00000 -50.75113 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 -999.39590 243.94987 -1243.34577 295.45406 DYNA PROP> 20.66017 -996.95879 250.82378 2.43712 107.35084 DYNA INTERN> 81.13550 107.95644 0.00000 40.20704 23.45784 DYNA EXTERN> -168.13096 -1179.81196 0.00000 -148.15968 0.00000 DYNA PRESS> 0.00000 -71.56723 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 -999.60064 256.41778 -1256.01842 310.55426 DYNA PROP> 20.20996 -996.92834 262.96494 2.67230 326.30025 DYNA INTERN> 80.02522 107.43960 0.00000 34.45877 29.71529 DYNA EXTERN> -181.56401 -1178.42354 0.00000 -147.66975 0.00000 DYNA PRESS> 0.00000 -217.53350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.60064 256.41778 -1256.01842 310.55426 DYNA PROP> 20.20996 -996.63597 262.96494 2.96467 326.30025 DYNA INTERN> 80.02522 107.43960 0.00000 34.45877 29.71529 DYNA EXTERN> -181.56401 -1178.42354 0.00000 -147.66975 0.00000 DYNA PRESS> 0.00000 -217.53350 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 -999.32552 248.47896 -1247.80448 300.93935 DYNA PROP> 20.65998 -996.99247 255.49081 2.33305 606.74462 DYNA INTERN> 79.35427 111.54302 0.00000 33.57081 39.63315 DYNA EXTERN> -171.57171 -1191.36005 0.00000 -148.97399 0.00000 DYNA PRESS> 0.00000 -404.49641 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 -999.32575 237.79288 -1237.11863 287.99716 DYNA PROP> 20.80668 -996.92843 244.57098 2.39732 165.70347 DYNA INTERN> 74.19529 114.20164 0.00000 41.92101 40.79751 DYNA EXTERN> -188.94362 -1169.75110 0.00000 -149.53935 0.00000 DYNA PRESS> 0.00000 -110.46898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.94270 247.41797 -1238.36068 299.65436 AVER PROP> 21.54833 -988.53489 254.64183 2.40781 252.37639 AVER INTERN> 83.49417 111.64444 0.00000 39.46425 33.55736 AVER EXTERN> -174.27547 -1181.60198 0.00000 -150.64344 0.00000 AVER PRESS> 0.00000 -168.25093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2022.00000 7.12454 9.11181 9.39863 11.03555 FLUC PROP> 0.70115 7.17429 8.97615 0.41714 266.53591 FLUC INTERN> 6.87817 7.32691 0.00000 4.28681 3.85967 FLUC EXTERN> 8.28146 8.16567 0.00000 3.84733 0.00000 FLUC PRESS> 0.00000 177.69061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.29398447E-02 -2.29398447E-02 E AT STEP 0 : -977.05350 -977.05350 CORR. COEFFICIENT : -0.92304018 -0.92304018 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.32575 237.79288 -1237.11863 287.99716 DYNA PROP> 20.80668 -997.22423 244.57098 2.10152 165.70347 DYNA INTERN> 74.19529 114.20164 0.00000 41.92101 40.79751 DYNA EXTERN> -188.94362 -1169.75110 0.00000 -149.53935 0.00000 DYNA PRESS> 0.00000 -110.46898 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 -999.51530 252.07245 -1251.58776 305.29152 DYNA PROP> 20.30701 -996.99951 258.68523 2.51579 485.92055 DYNA INTERN> 79.57334 99.26546 0.00000 44.05726 40.84167 DYNA EXTERN> -177.71471 -1184.75571 0.00000 -152.85507 0.00000 DYNA PRESS> 0.00000 -323.94703 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 -999.49922 257.39826 -1256.89747 311.74174 DYNA PROP> 20.03063 -996.92257 264.11699 2.57664 352.44846 DYNA INTERN> 71.12637 122.72722 0.00000 33.83425 35.85631 DYNA EXTERN> -183.06835 -1186.06558 0.00000 -151.30770 0.00000 DYNA PRESS> 0.00000 -234.96564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.49922 257.39826 -1256.89747 311.74174 DYNA PROP> 20.03063 -996.22862 264.11699 3.27060 352.44846 DYNA INTERN> 71.12637 122.72722 0.00000 33.83425 35.85631 DYNA EXTERN> -183.06835 -1186.06558 0.00000 -151.30770 0.00000 DYNA PRESS> 0.00000 -234.96564 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 -1000.10265 268.69739 -1268.80004 325.42642 DYNA PROP> 20.06427 -996.81378 274.79738 3.28887 666.56275 DYNA INTERN> 79.97728 97.53979 0.00000 39.33812 24.60313 DYNA EXTERN> -180.82472 -1179.00264 0.00000 -150.43101 0.00000 DYNA PRESS> 0.00000 -444.37517 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 -999.21448 239.12183 -1238.33630 289.60668 DYNA PROP> 20.95245 -996.92939 246.03998 2.28509 2.05893 DYNA INTERN> 79.50444 103.60980 0.00000 37.24125 32.84059 DYNA EXTERN> -165.08213 -1175.23135 0.00000 -151.21890 0.00000 DYNA PRESS> 0.00000 -1.37262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.21448 239.12183 -1238.33630 289.60668 DYNA PROP> 20.95245 -998.31941 246.03998 0.89506 2.05893 DYNA INTERN> 79.50444 103.60980 0.00000 37.24125 32.84059 DYNA EXTERN> -165.08213 -1175.23135 0.00000 -151.21890 0.00000 DYNA PRESS> 0.00000 -1.37262 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 -999.04722 241.40764 -1240.45486 292.37509 DYNA PROP> 21.28072 -996.83076 248.38952 2.21646 112.93761 DYNA INTERN> 76.66412 116.12824 0.00000 34.76519 36.93961 DYNA EXTERN> -176.64891 -1180.09195 0.00000 -148.21117 0.00000 DYNA PRESS> 0.00000 -75.29174 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 -999.34643 244.68481 -1244.03125 296.34416 DYNA PROP> 20.97557 -996.90348 251.52390 2.44295 322.57822 DYNA INTERN> 75.78313 99.94067 0.00000 44.96506 38.26368 DYNA EXTERN> -165.95242 -1190.13590 0.00000 -146.89545 0.00000 DYNA PRESS> 0.00000 -215.05215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.34643 244.68481 -1244.03125 296.34416 DYNA PROP> 20.97557 -999.01162 251.52390 0.33481 322.57822 DYNA INTERN> 75.78313 99.94067 0.00000 44.96506 38.26368 DYNA EXTERN> -165.95242 -1190.13590 0.00000 -146.89545 0.00000 DYNA PRESS> 0.00000 -215.05215 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 -998.96255 236.01801 -1234.98057 285.84758 DYNA PROP> 21.33584 -996.77563 243.42655 2.18692 125.48957 DYNA INTERN> 77.60301 121.75019 0.00000 37.25988 35.34181 DYNA EXTERN> -171.14959 -1189.88228 0.00000 -145.90359 0.00000 DYNA PRESS> 0.00000 -83.65971 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 -998.61924 229.64976 -1228.26900 278.13482 DYNA PROP> 22.01561 -996.74798 237.26331 1.87126 -243.54275 DYNA INTERN> 89.99801 108.25596 0.00000 49.49108 32.71524 DYNA EXTERN> -175.82330 -1186.37079 0.00000 -146.53521 0.00000 DYNA PRESS> 0.00000 162.36183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.61924 229.64976 -1228.26900 278.13482 DYNA PROP> 22.01561 -996.06000 237.26331 2.55924 -243.54275 DYNA INTERN> 89.99801 108.25596 0.00000 49.49108 32.71524 DYNA EXTERN> -175.82330 -1186.37079 0.00000 -146.53521 0.00000 DYNA PRESS> 0.00000 162.36183 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 -999.61327 248.21897 -1247.83224 300.62447 DYNA PROP> 20.96482 -996.75297 254.93301 2.86030 -14.56613 DYNA INTERN> 79.76741 109.56929 0.00000 31.89583 32.72285 DYNA EXTERN> -175.37849 -1175.08978 0.00000 -151.31935 0.00000 DYNA PRESS> 0.00000 9.71075 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 -999.05381 234.41937 -1233.47318 283.91142 DYNA PROP> 21.82660 -996.88658 241.86300 2.16722 555.06931 DYNA INTERN> 89.79254 100.96780 0.00000 41.32420 34.18370 DYNA EXTERN> -174.32210 -1171.62181 0.00000 -153.79751 0.00000 DYNA PRESS> 0.00000 -370.04620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.18578 241.81817 -1241.00395 292.87230 AVER PROP> 21.15276 -996.85570 248.80973 2.33007 252.58173 AVER INTERN> 80.71659 111.90493 0.00000 38.41623 33.87696 AVER EXTERN> -173.75686 -1182.21164 0.00000 -149.95015 0.00000 AVER PRESS> 0.00000 -168.38782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2024.00000 0.36563 8.74209 8.98383 10.58777 FLUC PROP> 0.65480 0.09167 8.51020 0.39460 299.15512 FLUC INTERN> 6.46123 7.17536 0.00000 4.08072 4.09102 FLUC EXTERN> 7.06278 5.97979 0.00000 2.31433 0.00000 FLUC PRESS> 0.00000 199.43675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.19477883E-04 2.19477883E-04 E AT STEP 0 : -996.96555 -996.96555 CORR. COEFFICIENT : 0.69114279 0.69114279 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.05381 234.41937 -1233.47318 283.91142 DYNA PROP> 21.82660 -997.13338 241.86300 1.92043 555.06931 DYNA INTERN> 89.79254 100.96780 0.00000 41.32420 34.18370 DYNA EXTERN> -174.32210 -1171.62181 0.00000 -153.79751 0.00000 DYNA PRESS> 0.00000 -370.04620 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 -999.20414 249.13688 -1248.34102 301.73618 DYNA PROP> 21.00500 -996.83242 256.46018 2.37172 -260.48406 DYNA INTERN> 83.80831 112.46869 0.00000 35.03274 31.64034 DYNA EXTERN> -171.71812 -1188.20528 0.00000 -151.36770 0.00000 DYNA PRESS> 0.00000 173.65604 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 -998.78160 230.31833 -1229.09994 278.94454 DYNA PROP> 22.24851 -996.86254 238.17972 1.91907 -37.44901 DYNA INTERN> 82.06018 126.27755 0.00000 35.94831 34.01888 DYNA EXTERN> -176.07076 -1181.88123 0.00000 -149.45287 0.00000 DYNA PRESS> 0.00000 24.96601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.78160 230.31833 -1229.09994 278.94454 DYNA PROP> 22.24851 -996.36852 238.17972 2.41308 -37.44901 DYNA INTERN> 82.06018 126.27755 0.00000 35.94831 34.01888 DYNA EXTERN> -176.07076 -1181.88123 0.00000 -149.45287 0.00000 DYNA PRESS> 0.00000 24.96601 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 -999.45735 249.94270 -1249.40005 302.71212 DYNA PROP> 21.44304 -996.77164 256.94735 2.68571 372.39587 DYNA INTERN> 82.45884 116.82847 0.00000 37.85168 33.43162 DYNA EXTERN> -182.75902 -1188.28843 0.00000 -148.92321 0.00000 DYNA PRESS> 0.00000 -248.26391 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 -998.92526 238.68775 -1237.61301 289.08097 DYNA PROP> 21.84492 -996.71438 246.14933 2.21088 195.82934 DYNA INTERN> 79.88322 116.97519 0.00000 38.86739 41.47235 DYNA EXTERN> -181.06094 -1183.75726 0.00000 -149.99297 0.00000 DYNA PRESS> 0.00000 -130.55289 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> 1012400 2024.80000 -998.92526 238.68775 -1237.61301 289.08097 DYNA PROP> 21.84492 -994.19254 246.14933 4.73272 195.82934 DYNA INTERN> 79.88322 116.97519 0.00000 38.86739 41.47235 DYNA EXTERN> -181.06094 -1183.75726 0.00000 -149.99297 0.00000 DYNA PRESS> 0.00000 -130.55289 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 -999.03231 237.01364 -1236.04595 287.05341 DYNA PROP> 21.45248 -996.74461 244.38732 2.28770 294.77536 DYNA INTERN> 78.70851 132.42522 0.00000 35.07625 36.15530 DYNA EXTERN> -186.80170 -1181.89664 0.00000 -149.71290 0.00000 DYNA PRESS> 0.00000 -196.51691 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 -999.43774 254.47133 -1253.90907 308.19687 DYNA PROP> 21.26748 -996.80482 261.58357 2.63292 533.74070 DYNA INTERN> 84.86207 105.79187 0.00000 39.30578 28.88632 DYNA EXTERN> -180.32814 -1179.80207 0.00000 -152.62491 0.00000 DYNA PRESS> 0.00000 -355.82714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.43774 254.47133 -1253.90907 308.19687 DYNA PROP> 21.26748 -996.89141 261.58357 2.54633 533.74070 DYNA INTERN> 84.86207 105.79187 0.00000 39.30578 28.88632 DYNA EXTERN> -180.32814 -1179.80207 0.00000 -152.62491 0.00000 DYNA PRESS> 0.00000 -355.82714 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 -998.83288 231.84605 -1230.67893 280.79480 DYNA PROP> 22.27753 -996.87750 239.45847 1.95538 149.84499 DYNA INTERN> 84.37871 118.26012 0.00000 39.12804 36.01217 DYNA EXTERN> -165.57475 -1189.43950 0.00000 -153.44372 0.00000 DYNA PRESS> 0.00000 -99.89666 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 -999.94038 255.55753 -1255.49791 309.51239 DYNA PROP> 20.88645 -996.71522 262.20451 3.22515 8.93251 DYNA INTERN> 79.94319 111.83358 0.00000 33.69633 35.35852 DYNA EXTERN> -175.05359 -1187.81965 0.00000 -153.45629 0.00000 DYNA PRESS> 0.00000 -5.95500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.94038 255.55753 -1255.49791 309.51239 DYNA PROP> 20.88645 -996.27293 262.20451 3.66745 8.93251 DYNA INTERN> 79.94319 111.83358 0.00000 33.69633 35.35852 DYNA EXTERN> -175.05359 -1187.81965 0.00000 -153.45629 0.00000 DYNA PRESS> 0.00000 -5.95500 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 -999.39150 246.19240 -1245.58389 298.17004 DYNA PROP> 21.24797 -996.80159 253.49351 2.58990 260.02203 DYNA INTERN> 73.01931 123.35109 0.00000 35.32636 38.06449 DYNA EXTERN> -178.31902 -1184.78803 0.00000 -152.23811 0.00000 DYNA PRESS> 0.00000 -173.34802 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 -999.76616 244.28605 -1244.05221 295.86121 DYNA PROP> 20.74031 -996.69998 251.09153 3.06619 -336.99534 DYNA INTERN> 73.90086 99.76992 0.00000 38.66900 32.21174 DYNA EXTERN> -167.80445 -1175.36471 0.00000 -145.43458 0.00000 DYNA PRESS> 0.00000 224.66356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.24333 245.70149 -1244.94483 297.57549 AVER PROP> 21.53373 -996.80937 253.00283 2.43396 252.35290 AVER INTERN> 83.10611 111.99643 0.00000 37.68792 34.19069 AVER EXTERN> -178.42705 -1182.32421 0.00000 -151.17471 0.00000 AVER PRESS> 0.00000 -168.23527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2026.00000 0.41432 8.27626 8.56027 10.02359 FLUC PROP> 0.68129 0.06399 8.01519 0.44976 275.24323 FLUC INTERN> 6.21027 6.58117 0.00000 3.79508 3.70078 FLUC EXTERN> 7.09835 5.82449 0.00000 2.22796 0.00000 FLUC PRESS> 0.00000 183.49549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.56873611E-05 2.56873611E-05 E AT STEP 0 : -996.82223 -996.82223 CORR. COEFFICIENT : 0.11587353 0.11587353 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.76616 244.28605 -1244.05221 295.86121 DYNA PROP> 20.74031 -998.86896 251.09153 0.89720 -336.99534 DYNA INTERN> 73.90086 99.76992 0.00000 38.66900 32.21174 DYNA EXTERN> -167.80445 -1175.36471 0.00000 -145.43458 0.00000 DYNA PRESS> 0.00000 224.66356 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 -999.18880 239.29151 -1238.48031 289.81219 DYNA PROP> 21.61040 -996.73313 246.46159 2.45566 297.86409 DYNA INTERN> 86.97680 101.78621 0.00000 42.22364 35.13509 DYNA EXTERN> -174.63058 -1184.09438 0.00000 -145.87708 0.00000 DYNA PRESS> 0.00000 -198.57606 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 -998.56960 226.65034 -1225.21993 274.50214 DYNA PROP> 21.84868 -996.70880 234.24080 1.86079 95.36983 DYNA INTERN> 82.56932 115.15071 0.00000 40.00206 41.95723 DYNA EXTERN> -185.25587 -1174.56367 0.00000 -145.07972 0.00000 DYNA PRESS> 0.00000 -63.57988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.56960 226.65034 -1225.21993 274.50214 DYNA PROP> 21.84868 -992.86998 234.24080 5.69961 95.36983 DYNA INTERN> 82.56932 115.15071 0.00000 40.00206 41.95723 DYNA EXTERN> -185.25587 -1174.56367 0.00000 -145.07972 0.00000 DYNA PRESS> 0.00000 -63.57988 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 -999.62890 256.77980 -1256.40870 310.99271 DYNA PROP> 20.93491 -996.71206 263.50680 2.91685 405.75566 DYNA INTERN> 79.06670 103.85474 0.00000 35.73616 32.97360 DYNA EXTERN> -181.85733 -1183.03754 0.00000 -143.14503 0.00000 DYNA PRESS> 0.00000 -270.50377 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 -998.73159 246.39147 -1245.12307 298.41114 DYNA PROP> 21.85202 -996.81852 253.97541 1.91307 388.27999 DYNA INTERN> 80.01934 109.18869 0.00000 39.03328 30.14502 DYNA EXTERN> -173.76785 -1186.21376 0.00000 -143.52781 0.00000 DYNA PRESS> 0.00000 -258.85332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.73159 246.39147 -1245.12307 298.41114 DYNA PROP> 21.85202 -997.92883 253.97541 0.80277 388.27999 DYNA INTERN> 80.01934 109.18869 0.00000 39.03328 30.14502 DYNA EXTERN> -173.76785 -1186.21376 0.00000 -143.52781 0.00000 DYNA PRESS> 0.00000 -258.85332 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 -999.31074 254.65319 -1253.96394 308.41713 DYNA PROP> 21.18052 -996.69031 261.63071 2.62043 95.82787 DYNA INTERN> 82.70357 112.08653 0.00000 31.14120 30.67428 DYNA EXTERN> -180.88699 -1183.59713 0.00000 -146.08539 0.00000 DYNA PRESS> 0.00000 -63.88525 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 -999.44517 247.64471 -1247.08987 299.92897 DYNA PROP> 20.99213 -996.76257 254.51895 2.68260 -86.61995 DYNA INTERN> 78.60525 113.43520 0.00000 40.87138 28.17420 DYNA EXTERN> -163.91672 -1195.06382 0.00000 -149.19536 0.00000 DYNA PRESS> 0.00000 57.74664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44517 247.64471 -1247.08987 299.92897 DYNA PROP> 20.99213 -996.68043 254.51895 2.76473 -86.61995 DYNA INTERN> 78.60525 113.43520 0.00000 40.87138 28.17420 DYNA EXTERN> -163.91672 -1195.06382 0.00000 -149.19536 0.00000 DYNA PRESS> 0.00000 57.74664 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 -998.57894 247.10925 -1245.68819 299.28046 DYNA PROP> 21.49505 -996.85460 254.55845 1.72434 181.76245 DYNA INTERN> 80.28353 115.96994 0.00000 33.02737 38.37357 DYNA EXTERN> -176.62116 -1185.22499 0.00000 -151.49645 0.00000 DYNA PRESS> 0.00000 -121.17496 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 -998.98601 238.32168 -1237.30770 288.63761 DYNA PROP> 21.43090 -996.76119 245.57512 2.22482 138.70048 DYNA INTERN> 84.87478 110.54940 0.00000 38.89234 41.62039 DYNA EXTERN> -174.53286 -1186.27755 0.00000 -152.43419 0.00000 DYNA PRESS> 0.00000 -92.46698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.98601 238.32168 -1237.30770 288.63761 DYNA PROP> 21.43090 -995.59995 245.57512 3.38607 138.70048 DYNA INTERN> 84.87478 110.54940 0.00000 38.89234 41.62039 DYNA EXTERN> -174.53286 -1186.27755 0.00000 -152.43419 0.00000 DYNA PRESS> 0.00000 -92.46698 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 -998.96550 246.69249 -1245.65799 298.77572 DYNA PROP> 21.73054 -996.69537 253.80678 2.27013 653.55315 DYNA INTERN> 81.62391 106.19340 0.00000 37.69139 37.64663 DYNA EXTERN> -182.84215 -1176.37754 0.00000 -149.59363 0.00000 DYNA PRESS> 0.00000 -435.70210 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 -999.11263 247.00581 -1246.11844 299.15518 DYNA PROP> 20.76068 -996.66375 253.93420 2.44888 319.47619 DYNA INTERN> 72.96154 100.52999 0.00000 39.74998 40.82097 DYNA EXTERN> -171.90109 -1178.98566 0.00000 -149.29417 0.00000 DYNA PRESS> 0.00000 -212.98413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.10577 243.95580 -1243.06157 295.46123 AVER PROP> 21.22910 -996.73425 251.07128 2.37152 255.24517 AVER INTERN> 81.91122 109.60406 0.00000 39.64432 35.56619 AVER EXTERN> -178.31810 -1183.75847 0.00000 -147.71080 0.00000 AVER PRESS> 0.00000 -170.16344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2028.00000 0.43059 8.39157 8.69552 10.16325 FLUC PROP> 0.71888 0.06131 8.10301 0.46690 235.72440 FLUC INTERN> 6.47180 6.61501 0.00000 3.79164 4.33641 FLUC EXTERN> 6.61718 6.18798 0.00000 2.98221 0.00000 FLUC PRESS> 0.00000 157.14960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.80663374E-05 2.80663374E-05 E AT STEP 0 : -996.74830 -996.74830 CORR. COEFFICIENT : 0.13214037 0.13214037 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.11263 247.00581 -1246.11844 299.15518 DYNA PROP> 20.76068 -998.31045 253.93420 0.80218 319.47619 DYNA INTERN> 72.96154 100.52999 0.00000 39.74998 40.82097 DYNA EXTERN> -171.90109 -1178.98566 0.00000 -149.29417 0.00000 DYNA PRESS> 0.00000 -212.98413 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 -999.09974 247.88003 -1246.97977 300.21397 DYNA PROP> 21.11093 -996.82600 254.70339 2.27374 362.51240 DYNA INTERN> 88.37485 105.83730 0.00000 40.18418 31.63530 DYNA EXTERN> -178.65551 -1181.50256 0.00000 -152.85332 0.00000 DYNA PRESS> 0.00000 -241.67494 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 -998.96083 241.63899 -1240.59982 292.65528 DYNA PROP> 21.39472 -996.75830 248.67425 2.20253 -8.58235 DYNA INTERN> 80.46617 110.63059 0.00000 27.84857 39.37493 DYNA EXTERN> -164.23278 -1184.61615 0.00000 -150.07114 0.00000 DYNA PRESS> 0.00000 5.72157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014200 2028.40000 -998.96083 241.63899 -1240.59982 292.65528 DYNA PROP> 21.39472 -992.87809 248.67425 6.08275 -8.58235 DYNA INTERN> 80.46617 110.63059 0.00000 27.84857 39.37493 DYNA EXTERN> -164.23278 -1184.61615 0.00000 -150.07114 0.00000 DYNA PRESS> 0.00000 5.72157 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 -998.57580 231.56980 -1230.14559 280.46022 DYNA PROP> 21.89847 -996.84199 239.21288 1.73380 248.13848 DYNA INTERN> 79.92831 116.63161 0.00000 39.62969 37.00441 DYNA EXTERN> -169.45975 -1185.40436 0.00000 -148.47550 0.00000 DYNA PRESS> 0.00000 -165.42565 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 -999.29613 240.38642 -1239.68255 291.13827 DYNA PROP> 20.88827 -996.69813 247.16271 2.59800 144.17973 DYNA INTERN> 82.80441 106.09680 0.00000 40.60423 38.51869 DYNA EXTERN> -177.68496 -1183.62652 0.00000 -146.39519 0.00000 DYNA PRESS> 0.00000 -96.11982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.29613 240.38642 -1239.68255 291.13827 DYNA PROP> 20.88827 -999.16824 247.16271 0.12789 144.17973 DYNA INTERN> 82.80441 106.09680 0.00000 40.60423 38.51869 DYNA EXTERN> -177.68496 -1183.62652 0.00000 -146.39519 0.00000 DYNA PRESS> 0.00000 -96.11982 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 -998.52149 236.05678 -1234.57827 285.89452 DYNA PROP> 21.97061 -996.76405 243.59808 1.75744 375.13977 DYNA INTERN> 92.59773 108.29619 0.00000 38.27087 36.91045 DYNA EXTERN> -181.10260 -1183.33760 0.00000 -146.21332 0.00000 DYNA PRESS> 0.00000 -250.09318 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 -999.09260 245.19672 -1244.28932 296.96415 DYNA PROP> 20.63480 -996.73998 252.08905 2.35261 135.94782 DYNA INTERN> 72.94229 102.28670 0.00000 42.61659 39.82724 DYNA EXTERN> -178.34830 -1180.12870 0.00000 -143.48514 0.00000 DYNA PRESS> 0.00000 -90.63188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.09260 245.19672 -1244.28932 296.96415 DYNA PROP> 20.63480 -998.65553 252.08905 0.43707 135.94782 DYNA INTERN> 72.94229 102.28670 0.00000 42.61659 39.82724 DYNA EXTERN> -178.34830 -1180.12870 0.00000 -143.48514 0.00000 DYNA PRESS> 0.00000 -90.63188 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 -999.41000 247.08399 -1246.49398 299.24986 DYNA PROP> 20.43007 -996.71608 253.60932 2.69391 -120.92240 DYNA INTERN> 68.06876 112.19629 0.00000 38.78160 36.62500 DYNA EXTERN> -177.39571 -1174.69972 0.00000 -150.07021 0.00000 DYNA PRESS> 0.00000 80.61493 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 -998.27100 231.88216 -1230.15316 280.83853 DYNA PROP> 22.18354 -996.78570 239.45433 1.48530 236.40171 DYNA INTERN> 83.17288 107.10946 0.00000 40.03987 37.95980 DYNA EXTERN> -164.81652 -1183.00655 0.00000 -150.61210 0.00000 DYNA PRESS> 0.00000 -157.60114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.27100 231.88216 -1230.15316 280.83853 DYNA PROP> 22.18354 -997.00370 239.45433 1.26730 236.40171 DYNA INTERN> 83.17288 107.10946 0.00000 40.03987 37.95980 DYNA EXTERN> -164.81652 -1183.00655 0.00000 -150.61210 0.00000 DYNA PRESS> 0.00000 -157.60114 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 -999.67241 244.68248 -1244.35489 296.34134 DYNA PROP> 19.97060 -996.67374 250.93157 2.99867 -40.41444 DYNA INTERN> 69.11963 112.63599 0.00000 48.28616 40.33256 DYNA EXTERN> -172.70070 -1192.67103 0.00000 -149.35751 0.00000 DYNA PRESS> 0.00000 26.94296 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 -998.74533 237.53222 -1236.27755 287.68147 DYNA PROP> 21.77648 -996.69401 244.75762 2.05132 403.43504 DYNA INTERN> 89.72978 91.02001 0.00000 44.66527 43.58938 DYNA EXTERN> -181.99116 -1178.78694 0.00000 -144.50389 0.00000 DYNA PRESS> 0.00000 -268.95670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.06930 245.27178 -1244.34108 297.05506 AVER PROP> 21.01815 -996.75233 252.22206 2.31697 254.96351 AVER INTERN> 79.81133 108.28358 0.00000 39.05666 36.46461 AVER EXTERN> -176.39759 -1183.03334 0.00000 -148.52634 0.00000 AVER PRESS> 0.00000 -169.97567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2030.00000 0.37856 8.32716 8.58682 10.08524 FLUC PROP> 0.61387 0.06527 8.10797 0.40827 282.85080 FLUC INTERN> 6.33944 7.09719 0.00000 4.49507 4.01143 FLUC EXTERN> 6.98607 6.91571 0.00000 2.52210 0.00000 FLUC PRESS> 0.00000 188.56720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.92955138E-05 6.92955138E-05 E AT STEP 0 : -996.78701 -996.78701 CORR. COEFFICIENT : 0.30650159 0.30650159 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.74533 237.53222 -1236.27755 287.68147 DYNA PROP> 21.77648 -996.55194 244.75762 2.19338 403.43504 DYNA INTERN> 89.72978 91.02001 0.00000 44.66527 43.58938 DYNA EXTERN> -181.99116 -1178.78694 0.00000 -144.50389 0.00000 DYNA PRESS> 0.00000 -268.95670 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 -999.39506 238.14784 -1237.54290 288.42706 DYNA PROP> 21.13384 -996.71730 244.88278 2.67776 152.73855 DYNA INTERN> 81.66257 104.19760 0.00000 40.12011 40.88150 DYNA EXTERN> -173.61823 -1183.02363 0.00000 -147.76282 0.00000 DYNA PRESS> 0.00000 -101.82570 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 -998.80671 240.49826 -1239.30497 291.27372 DYNA PROP> 21.35039 -996.78456 247.64834 2.02214 235.87107 DYNA INTERN> 81.58494 112.61323 0.00000 39.30659 30.60621 DYNA EXTERN> -180.44574 -1171.84649 0.00000 -151.12370 0.00000 DYNA PRESS> 0.00000 -157.24738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.80671 240.49826 -1239.30497 291.27372 DYNA PROP> 21.35039 -997.24078 247.64834 1.56593 235.87107 DYNA INTERN> 81.58494 112.61323 0.00000 39.30659 30.60621 DYNA EXTERN> -180.44574 -1171.84649 0.00000 -151.12370 0.00000 DYNA PRESS> 0.00000 -157.24738 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 -998.94189 255.63871 -1254.58060 309.61072 DYNA PROP> 21.17109 -996.72030 262.66718 2.22158 -177.17725 DYNA INTERN> 76.03122 106.12080 0.00000 41.00955 31.20960 DYNA EXTERN> -172.89404 -1188.57510 0.00000 -147.48262 0.00000 DYNA PRESS> 0.00000 118.11817 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 -998.44669 232.96787 -1231.41455 282.15346 DYNA PROP> 21.86646 -996.74201 240.53204 1.70468 274.89059 DYNA INTERN> 88.12972 110.56046 0.00000 37.98739 36.06744 DYNA EXTERN> -174.80973 -1182.19981 0.00000 -147.15003 0.00000 DYNA PRESS> 0.00000 -183.26039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.44669 232.96787 -1231.41455 282.15346 DYNA PROP> 21.86646 -994.46172 240.53204 3.98496 274.89059 DYNA INTERN> 88.12972 110.56046 0.00000 37.98739 36.06744 DYNA EXTERN> -174.80973 -1182.19981 0.00000 -147.15003 0.00000 DYNA PRESS> 0.00000 -183.26039 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 -999.00193 236.01959 -1235.02152 285.84948 DYNA PROP> 20.23257 -996.82253 242.86775 2.17940 87.49966 DYNA INTERN> 74.54632 120.04260 0.00000 36.32107 44.81522 DYNA EXTERN> -178.40066 -1183.84241 0.00000 -148.50367 0.00000 DYNA PRESS> 0.00000 -58.33311 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 -999.31516 244.92442 -1244.23958 296.63435 DYNA PROP> 20.65173 -996.84496 251.71251 2.47020 292.85646 DYNA INTERN> 71.97302 112.83306 0.00000 41.20623 38.74782 DYNA EXTERN> -177.02304 -1185.32279 0.00000 -146.65389 0.00000 DYNA PRESS> 0.00000 -195.23764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015600 2031.20000 -999.31516 244.92442 -1244.23958 296.63435 DYNA PROP> 20.65173 -997.06212 251.71251 2.25304 292.85646 DYNA INTERN> 71.97302 112.83306 0.00000 41.20623 38.74782 DYNA EXTERN> -177.02304 -1185.32279 0.00000 -146.65389 0.00000 DYNA PRESS> 0.00000 -195.23764 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 -999.30675 249.40386 -1248.71060 302.05952 DYNA PROP> 20.92111 -996.84801 256.17790 2.45873 264.14003 DYNA INTERN> 73.09752 105.62555 0.00000 42.39892 42.69336 DYNA EXTERN> -185.41451 -1179.27085 0.00000 -147.84059 0.00000 DYNA PRESS> 0.00000 -176.09335 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 -999.44230 231.81697 -1231.25928 280.75959 DYNA PROP> 20.59250 -996.80565 238.62579 2.63665 202.38415 DYNA INTERN> 75.85344 112.49457 0.00000 55.56086 41.57647 DYNA EXTERN> -170.37612 -1196.88229 0.00000 -149.48621 0.00000 DYNA PRESS> 0.00000 -134.92277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.44230 231.81697 -1231.25928 280.75959 DYNA PROP> 20.59250 -996.65859 238.62579 2.78371 202.38415 DYNA INTERN> 75.85344 112.49457 0.00000 55.56086 41.57647 DYNA EXTERN> -170.37612 -1196.88229 0.00000 -149.48621 0.00000 DYNA PRESS> 0.00000 -134.92277 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 -999.38917 256.06898 -1255.45815 310.13182 DYNA PROP> 20.66368 -996.81291 262.78520 2.57626 -93.52296 DYNA INTERN> 84.99499 99.67740 0.00000 34.93135 36.29493 DYNA EXTERN> -174.53301 -1186.49923 0.00000 -150.32458 0.00000 DYNA PRESS> 0.00000 62.34864 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 -998.85457 248.30227 -1247.15684 300.72536 DYNA PROP> 21.08730 -996.78434 255.58575 2.07023 379.21682 DYNA INTERN> 84.93394 117.87868 0.00000 33.08962 36.75118 DYNA EXTERN> -182.90091 -1188.40150 0.00000 -148.50785 0.00000 DYNA PRESS> 0.00000 -252.81121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.09931 245.40043 -1244.49974 297.21087 AVER PROP> 20.90121 -996.78692 252.33534 2.31239 248.11672 AVER INTERN> 77.91682 110.85906 0.00000 40.11532 37.13121 AVER EXTERN> -178.46984 -1183.64038 0.00000 -148.41193 0.00000 AVER PRESS> 0.00000 -165.41115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2032.00000 0.40509 8.13111 8.39448 9.84780 FLUC PROP> 0.66647 0.08124 7.88152 0.43691 287.55019 FLUC INTERN> 6.09538 7.75117 0.00000 5.10474 4.11495 FLUC EXTERN> 6.79533 6.51696 0.00000 1.68422 0.00000 FLUC PRESS> 0.00000 191.70013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31019834E-04 -1.31019834E-04 E AT STEP 0 : -996.72135 -996.72135 CORR. COEFFICIENT : -0.46555779 -0.46555779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.85457 248.30227 -1247.15684 300.72536 DYNA PROP> 21.08730 -994.44390 255.58575 4.41067 379.21682 DYNA INTERN> 84.93394 117.87868 0.00000 33.08962 36.75118 DYNA EXTERN> -182.90091 -1188.40150 0.00000 -148.50785 0.00000 DYNA PRESS> 0.00000 -252.81121 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 -999.30507 258.49820 -1257.80327 313.07391 DYNA PROP> 20.37616 -996.75542 265.07561 2.54965 467.72406 DYNA INTERN> 76.99333 109.14376 0.00000 33.11845 31.79877 DYNA EXTERN> -179.90043 -1177.65920 0.00000 -151.29795 0.00000 DYNA PRESS> 0.00000 -311.81604 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 -999.37097 244.53442 -1243.90539 296.16201 DYNA PROP> 20.27143 -996.75701 251.12164 2.61396 453.79988 DYNA INTERN> 78.18207 125.22390 0.00000 37.26784 42.02039 DYNA EXTERN> -193.67662 -1178.10508 0.00000 -154.81789 0.00000 DYNA PRESS> 0.00000 -302.53325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37097 244.53442 -1243.90539 296.16201 DYNA PROP> 20.27143 -996.80568 251.12164 2.56529 453.79988 DYNA INTERN> 78.18207 125.22390 0.00000 37.26784 42.02039 DYNA EXTERN> -193.67662 -1178.10508 0.00000 -154.81789 0.00000 DYNA PRESS> 0.00000 -302.53325 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 -999.07763 242.91770 -1241.99533 294.20397 DYNA PROP> 20.96909 -996.72781 249.81159 2.34982 504.71270 DYNA INTERN> 70.46479 127.51400 0.00000 39.40542 32.92645 DYNA EXTERN> -177.79765 -1184.21961 0.00000 -150.28872 0.00000 DYNA PRESS> 0.00000 -336.47513 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 -999.23193 254.15998 -1253.39191 307.81978 DYNA PROP> 20.53267 -996.74267 260.78191 2.48927 -19.98639 DYNA INTERN> 80.15697 97.26942 0.00000 38.21568 40.14772 DYNA EXTERN> -170.00892 -1190.35133 0.00000 -148.82146 0.00000 DYNA PRESS> 0.00000 13.32426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.23193 254.15998 -1253.39191 307.81978 DYNA PROP> 20.53267 -998.47619 260.78191 0.75574 -19.98639 DYNA INTERN> 80.15697 97.26942 0.00000 38.21568 40.14772 DYNA EXTERN> -170.00892 -1190.35133 0.00000 -148.82146 0.00000 DYNA PRESS> 0.00000 13.32426 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 -998.94412 246.31215 -1245.25628 298.31508 DYNA PROP> 21.12465 -996.77085 253.56573 2.17328 -110.74519 DYNA INTERN> 75.90300 113.09034 0.00000 45.58950 39.02870 DYNA EXTERN> -182.62978 -1186.18442 0.00000 -150.05362 0.00000 DYNA PRESS> 0.00000 73.83013 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 -999.14648 240.23128 -1239.37777 290.95037 DYNA PROP> 20.39143 -996.74931 247.06017 2.39718 409.14666 DYNA INTERN> 71.07499 113.44131 0.00000 45.34249 45.17451 DYNA EXTERN> -192.32110 -1173.10771 0.00000 -148.98225 0.00000 DYNA PRESS> 0.00000 -272.76444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.14648 240.23128 -1239.37777 290.95037 DYNA PROP> 20.39143 -998.34077 247.06017 0.80571 409.14666 DYNA INTERN> 71.07499 113.44131 0.00000 45.34249 45.17451 DYNA EXTERN> -192.32110 -1173.10771 0.00000 -148.98225 0.00000 DYNA PRESS> 0.00000 -272.76444 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 -998.85597 240.85866 -1239.71463 291.71021 DYNA PROP> 21.56838 -996.77879 248.09908 2.07718 365.54685 DYNA INTERN> 82.23848 107.06284 0.00000 41.00134 39.41414 DYNA EXTERN> -171.77273 -1188.39613 0.00000 -149.26257 0.00000 DYNA PRESS> 0.00000 -243.69790 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 -997.76579 223.04408 -1220.80987 270.13450 DYNA PROP> 22.84783 -996.78108 231.30232 0.98471 -134.41085 DYNA INTERN> 89.20688 116.87917 0.00000 52.96461 33.47805 DYNA EXTERN> -181.83254 -1180.92015 0.00000 -150.58589 0.00000 DYNA PRESS> 0.00000 89.60723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016800 2033.60000 -997.76579 223.04408 -1220.80987 270.13450 DYNA PROP> 22.84783 -995.14674 231.30232 2.61905 -134.41085 DYNA INTERN> 89.20688 116.87917 0.00000 52.96461 33.47805 DYNA EXTERN> -181.83254 -1180.92015 0.00000 -150.58589 0.00000 DYNA PRESS> 0.00000 89.60723 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 -999.51639 246.26527 -1245.78166 298.25830 DYNA PROP> 20.70639 -996.62640 252.85772 2.88999 -56.70176 DYNA INTERN> 81.43101 111.54739 0.00000 37.43025 39.19683 DYNA EXTERN> -176.22014 -1191.27181 0.00000 -147.89519 0.00000 DYNA PRESS> 0.00000 37.80117 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 -999.11372 244.51514 -1243.62887 296.13867 DYNA PROP> 21.85940 -996.75292 251.62658 2.36081 277.31223 DYNA INTERN> 87.31009 105.40203 0.00000 33.35295 42.55707 DYNA EXTERN> -177.52179 -1184.47406 0.00000 -150.25515 0.00000 DYNA PRESS> 0.00000 -184.87482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.06533 246.00979 -1245.07512 297.94888 AVER PROP> 20.95802 -996.73781 252.99608 2.32752 244.78540 AVER INTERN> 78.61444 113.81345 0.00000 38.99752 37.64552 AVER EXTERN> -180.37436 -1183.45163 0.00000 -150.32006 0.00000 AVER PRESS> 0.00000 -163.19027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2034.00000 0.33419 8.29212 8.50274 10.04280 FLUC PROP> 0.58183 0.04893 8.09300 0.36158 258.34468 FLUC INTERN> 6.28911 7.76781 0.00000 5.40045 4.39865 FLUC EXTERN> 7.45873 7.26556 0.00000 1.68629 0.00000 FLUC PRESS> 0.00000 172.22979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.18258061E-05 9.18258061E-05 E AT STEP 0 : -996.78377 -996.78377 CORR. COEFFICIENT : 0.54176749 0.54176749 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.11372 244.51514 -1243.62887 296.13867 DYNA PROP> 21.85940 -998.90366 251.62658 0.21006 277.31223 DYNA INTERN> 87.31009 105.40203 0.00000 33.35295 42.55707 DYNA EXTERN> -177.52179 -1184.47406 0.00000 -150.25515 0.00000 DYNA PRESS> 0.00000 -184.87482 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 -999.06636 252.81996 -1251.88632 306.19684 DYNA PROP> 20.95140 -996.79774 259.83001 2.26862 132.76925 DYNA INTERN> 74.14931 118.29843 0.00000 34.18628 34.74111 DYNA EXTERN> -182.27523 -1179.37926 0.00000 -151.60694 0.00000 DYNA PRESS> 0.00000 -88.51283 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 -999.61158 248.65249 -1248.26407 301.14952 DYNA PROP> 20.40737 -996.64769 255.18171 2.96389 298.16650 DYNA INTERN> 78.02098 110.66857 0.00000 32.72238 41.98790 DYNA EXTERN> -188.29684 -1168.80709 0.00000 -154.55997 0.00000 DYNA PRESS> 0.00000 -198.77767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.61158 248.65249 -1248.26407 301.14952 DYNA PROP> 20.40737 -997.27726 255.18171 2.33431 298.16650 DYNA INTERN> 78.02098 110.66857 0.00000 32.72238 41.98790 DYNA EXTERN> -188.29684 -1168.80709 0.00000 -154.55997 0.00000 DYNA PRESS> 0.00000 -198.77767 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 -998.94142 246.55160 -1245.49302 298.60507 DYNA PROP> 20.99038 -996.75805 253.67389 2.18338 282.22029 DYNA INTERN> 70.28660 114.50448 0.00000 39.86318 38.08151 DYNA EXTERN> -171.77350 -1184.69164 0.00000 -151.76364 0.00000 DYNA PRESS> 0.00000 -188.14686 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 -998.79655 247.31454 -1246.11109 299.52909 DYNA PROP> 21.25460 -996.80132 254.53487 1.99522 411.07250 DYNA INTERN> 75.59613 114.93712 0.00000 39.30005 35.86338 DYNA EXTERN> -188.03343 -1171.64297 0.00000 -152.13135 0.00000 DYNA PRESS> 0.00000 -274.04833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.79655 247.31454 -1246.11109 299.52909 DYNA PROP> 21.25460 -995.84055 254.53487 2.95600 411.07250 DYNA INTERN> 75.59613 114.93712 0.00000 39.30005 35.86338 DYNA EXTERN> -188.03343 -1171.64297 0.00000 -152.13135 0.00000 DYNA PRESS> 0.00000 -274.04833 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 -998.60278 239.26404 -1237.86682 289.77892 DYNA PROP> 22.21746 -996.75139 246.64798 1.85139 96.24461 DYNA INTERN> 89.76738 107.96621 0.00000 33.85660 38.48236 DYNA EXTERN> -160.19997 -1199.70647 0.00000 -148.03294 0.00000 DYNA PRESS> 0.00000 -64.16307 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 -999.89377 255.74447 -1255.63824 309.73879 DYNA PROP> 20.31713 -996.76654 262.04350 3.12724 386.75972 DYNA INTERN> 82.49597 97.23879 0.00000 33.54485 30.38856 DYNA EXTERN> -172.01773 -1178.05523 0.00000 -149.23345 0.00000 DYNA PRESS> 0.00000 -257.83981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.89377 255.74447 -1255.63824 309.73879 DYNA PROP> 20.31713 -997.61215 262.04350 2.28162 386.75972 DYNA INTERN> 82.49597 97.23879 0.00000 33.54485 30.38856 DYNA EXTERN> -172.01773 -1178.05523 0.00000 -149.23345 0.00000 DYNA PRESS> 0.00000 -257.83981 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 -998.64734 253.67992 -1252.32726 307.23837 DYNA PROP> 21.71611 -996.76138 261.01161 1.88596 -43.41906 DYNA INTERN> 81.31497 103.45318 0.00000 39.50964 33.36373 DYNA EXTERN> -167.28409 -1200.94653 0.00000 -141.73817 0.00000 DYNA PRESS> 0.00000 28.94604 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 -999.96060 257.62446 -1257.58506 312.01570 DYNA PROP> 19.23428 -996.55565 263.39734 3.40496 -124.46255 DYNA INTERN> 68.50623 107.67022 0.00000 43.11162 38.35925 DYNA EXTERN> -178.49807 -1194.58021 0.00000 -142.15409 0.00000 DYNA PRESS> 0.00000 82.97504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.96060 257.62446 -1257.58506 312.01570 DYNA PROP> 19.23428 -997.13383 263.39734 2.82677 -124.46255 DYNA INTERN> 68.50623 107.67022 0.00000 43.11162 38.35925 DYNA EXTERN> -178.49807 -1194.58021 0.00000 -142.15409 0.00000 DYNA PRESS> 0.00000 82.97504 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 -999.39207 245.42589 -1244.81796 297.24170 DYNA PROP> 20.20162 -996.61667 251.73740 2.77540 169.91198 DYNA INTERN> 71.11062 111.86950 0.00000 44.94001 39.83598 DYNA EXTERN> -183.43112 -1181.89897 0.00000 -147.24397 0.00000 DYNA PRESS> 0.00000 -113.27465 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 -998.93014 239.72100 -1238.65114 290.33236 DYNA PROP> 20.08635 -996.62923 246.46955 2.30090 -47.38701 DYNA INTERN> 66.68430 123.84185 0.00000 42.39277 37.88884 DYNA EXTERN> -181.29785 -1181.03429 0.00000 -147.12677 0.00000 DYNA PRESS> 0.00000 31.59134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.03339 246.06720 -1245.10060 298.01841 AVER PROP> 20.88825 -996.72112 253.00016 2.31228 259.53845 AVER INTERN> 78.63017 112.11978 0.00000 39.19637 36.89425 AVER EXTERN> -179.23798 -1183.83133 0.00000 -148.87185 0.00000 AVER PRESS> 0.00000 -173.02563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2036.00000 0.38878 8.64034 8.89184 10.46454 FLUC PROP> 0.64291 0.07616 8.40937 0.41490 250.79910 FLUC INTERN> 5.83169 6.97912 0.00000 5.01847 4.18728 FLUC EXTERN> 7.65053 9.20834 0.00000 3.70178 0.00000 FLUC PRESS> 0.00000 167.19940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.45818436E-05 8.45818436E-05 E AT STEP 0 : -996.76345 -996.76345 CORR. COEFFICIENT : 0.32058864 0.32058864 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.93014 239.72100 -1238.65114 290.33236 DYNA PROP> 20.08635 -995.14705 246.46955 3.78308 -47.38701 DYNA INTERN> 66.68430 123.84185 0.00000 42.39277 37.88884 DYNA EXTERN> -181.29785 -1181.03429 0.00000 -147.12677 0.00000 DYNA PRESS> 0.00000 31.59134 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 -999.61993 248.18266 -1247.80259 300.58050 DYNA PROP> 19.97464 -996.66348 254.53536 2.95645 273.18815 DYNA INTERN> 75.19635 121.05837 0.00000 38.17689 35.72729 DYNA EXTERN> -187.38317 -1181.77940 0.00000 -148.79892 0.00000 DYNA PRESS> 0.00000 -182.12544 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 -998.82771 247.87389 -1246.70160 300.20653 DYNA PROP> 21.57215 -996.76802 255.19439 2.05969 642.69399 DYNA INTERN> 85.20449 108.24269 0.00000 39.13408 41.91330 DYNA EXTERN> -181.39178 -1187.13705 0.00000 -152.66733 0.00000 DYNA PRESS> 0.00000 -428.46266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.82771 247.87389 -1246.70160 300.20653 DYNA PROP> 21.57215 -996.55566 255.19439 2.27205 642.69399 DYNA INTERN> 85.20449 108.24269 0.00000 39.13408 41.91330 DYNA EXTERN> -181.39178 -1187.13705 0.00000 -152.66733 0.00000 DYNA PRESS> 0.00000 -428.46266 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 -999.31980 259.31445 -1258.63425 314.06250 DYNA PROP> 20.08929 -996.77489 265.80089 2.54491 126.14341 DYNA INTERN> 65.65294 117.43457 0.00000 38.80925 37.73530 DYNA EXTERN> -173.65130 -1191.07534 0.00000 -153.53969 0.00000 DYNA PRESS> 0.00000 -84.09561 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 -999.16177 229.34345 -1228.50521 277.76383 DYNA PROP> 20.97508 -996.75227 236.12779 2.40950 69.57782 DYNA INTERN> 87.81024 108.58539 0.00000 40.14109 39.05238 DYNA EXTERN> -167.57938 -1183.78659 0.00000 -152.72834 0.00000 DYNA PRESS> 0.00000 -46.38521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018400 2036.80000 -999.16177 229.34345 -1228.50521 277.76383 DYNA PROP> 20.97508 -997.84385 236.12779 1.31792 69.57782 DYNA INTERN> 87.81024 108.58539 0.00000 40.14109 39.05238 DYNA EXTERN> -167.57938 -1183.78659 0.00000 -152.72834 0.00000 DYNA PRESS> 0.00000 -46.38521 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 -999.36539 241.40897 -1240.77436 292.37670 DYNA PROP> 20.08102 -996.70484 247.80363 2.66056 767.70010 DYNA INTERN> 76.21826 116.55069 0.00000 48.06716 32.55363 DYNA EXTERN> -187.42204 -1170.68435 0.00000 -156.05771 0.00000 DYNA PRESS> 0.00000 -511.80006 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 -999.41015 240.67543 -1240.08558 291.48830 DYNA PROP> 20.10658 -996.68537 247.10129 2.72478 171.94423 DYNA INTERN> 74.34144 111.58542 0.00000 37.80856 37.34106 DYNA EXTERN> -173.09748 -1173.93439 0.00000 -154.13018 0.00000 DYNA PRESS> 0.00000 -114.62949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.41015 240.67543 -1240.08558 291.48830 DYNA PROP> 20.10658 -998.09533 247.10129 1.31481 171.94423 DYNA INTERN> 74.34144 111.58542 0.00000 37.80856 37.34106 DYNA EXTERN> -173.09748 -1173.93439 0.00000 -154.13018 0.00000 DYNA PRESS> 0.00000 -114.62949 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 -998.87725 234.92946 -1233.80671 284.52920 DYNA PROP> 20.81857 -996.74196 241.92416 2.13528 513.73910 DYNA INTERN> 84.30720 107.10449 0.00000 38.29646 42.69467 DYNA EXTERN> -174.14163 -1179.80654 0.00000 -152.26137 0.00000 DYNA PRESS> 0.00000 -342.49273 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 -999.16868 246.98208 -1246.15076 299.12644 DYNA PROP> 20.48448 -996.71693 253.60117 2.45175 -199.19513 DYNA INTERN> 70.55532 111.72991 0.00000 41.38194 31.57574 DYNA EXTERN> -168.10481 -1181.88507 0.00000 -151.40378 0.00000 DYNA PRESS> 0.00000 132.79675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.16868 246.98208 -1246.15076 299.12644 DYNA PROP> 20.48448 -994.86620 253.60117 4.30249 -199.19513 DYNA INTERN> 70.55532 111.72991 0.00000 41.38194 31.57574 DYNA EXTERN> -168.10481 -1181.88507 0.00000 -151.40378 0.00000 DYNA PRESS> 0.00000 132.79675 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 -998.72101 224.76274 -1223.48375 272.21602 DYNA PROP> 21.29426 -996.69412 231.89770 2.02689 540.35000 DYNA INTERN> 85.69458 123.41967 0.00000 39.77490 40.87067 DYNA EXTERN> -187.41910 -1174.47482 0.00000 -151.34965 0.00000 DYNA PRESS> 0.00000 -360.23333 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 -998.95985 246.11665 -1245.07650 298.07830 DYNA PROP> 20.81100 -996.66474 252.96266 2.29511 -475.07684 DYNA INTERN> 72.83045 109.76358 0.00000 45.68527 30.67577 DYNA EXTERN> -177.50165 -1181.84134 0.00000 -144.68857 0.00000 DYNA PRESS> 0.00000 316.71789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.01470 243.24170 -1242.25640 294.59637 AVER PROP> 20.91968 -996.73823 250.07438 2.27647 261.61107 AVER INTERN> 79.18098 111.63147 0.00000 40.75041 35.44463 AVER EXTERN> -176.58471 -1180.48942 0.00000 -152.18976 0.00000 AVER PRESS> 0.00000 -174.40738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2038.00000 0.34455 8.59491 8.81429 10.40952 FLUC PROP> 0.59250 0.05244 8.37360 0.36996 262.14338 FLUC INTERN> 6.10570 6.96603 0.00000 4.08874 4.10541 FLUC EXTERN> 6.18868 5.73194 0.00000 2.34153 0.00000 FLUC PRESS> 0.00000 174.76226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.97756200E-06 -3.97756200E-06 E AT STEP 0 : -996.73624 -996.73624 CORR. COEFFICIENT : -2.18951217E-02 -2.18951217E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.95985 246.11665 -1245.07650 298.07830 DYNA PROP> 20.81100 -998.34702 252.96266 0.61283 -475.07684 DYNA INTERN> 72.83045 109.76358 0.00000 45.68527 30.67577 DYNA EXTERN> -177.50165 -1181.84134 0.00000 -144.68857 0.00000 DYNA PRESS> 0.00000 316.71789 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 -998.30818 237.33970 -1235.64788 287.44830 DYNA PROP> 21.66022 -996.60329 244.87160 1.70489 292.58925 DYNA INTERN> 85.24512 115.85338 0.00000 41.97445 33.07579 DYNA EXTERN> -183.70397 -1184.08420 0.00000 -144.00844 0.00000 DYNA PRESS> 0.00000 -195.05950 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 -998.96734 246.64593 -1245.61327 298.71932 DYNA PROP> 21.15912 -996.66574 253.57508 2.30159 200.46701 DYNA INTERN> 75.69454 116.64091 0.00000 38.73704 30.78933 DYNA EXTERN> -177.94290 -1185.85389 0.00000 -143.67831 0.00000 DYNA PRESS> 0.00000 -133.64467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.96734 246.64593 -1245.61327 298.71932 DYNA PROP> 21.15912 -998.31548 253.57508 0.65185 200.46701 DYNA INTERN> 75.69454 116.64091 0.00000 38.73704 30.78933 DYNA EXTERN> -177.94290 -1185.85389 0.00000 -143.67831 0.00000 DYNA PRESS> 0.00000 -133.64467 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 -998.97381 242.13695 -1241.11076 293.25838 DYNA PROP> 21.57352 -996.66686 249.11987 2.30695 95.15496 DYNA INTERN> 92.06403 94.53451 0.00000 39.32250 36.09148 DYNA EXTERN> -168.44978 -1189.21417 0.00000 -145.45933 0.00000 DYNA PRESS> 0.00000 -63.43664 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 -999.08068 233.47444 -1232.55512 282.76699 DYNA PROP> 21.12683 -996.72629 240.27046 2.35439 200.20073 DYNA INTERN> 81.73526 108.30696 0.00000 40.18944 44.44241 DYNA EXTERN> -166.43242 -1192.19006 0.00000 -148.60671 0.00000 DYNA PRESS> 0.00000 -133.46715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.08068 233.47444 -1232.55512 282.76699 DYNA PROP> 21.12683 -996.36237 240.27046 2.71831 200.20073 DYNA INTERN> 81.73526 108.30696 0.00000 40.18944 44.44241 DYNA EXTERN> -166.43242 -1192.19006 0.00000 -148.60671 0.00000 DYNA PRESS> 0.00000 -133.46715 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 -998.51657 226.31168 -1224.82825 274.09198 DYNA PROP> 22.01779 -996.79056 233.81875 1.72601 695.31185 DYNA INTERN> 89.95533 118.55894 0.00000 37.28156 28.68994 DYNA EXTERN> -171.84355 -1177.35465 0.00000 -150.11582 0.00000 DYNA PRESS> 0.00000 -463.54123 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 -999.61595 243.78928 -1243.40523 295.25956 DYNA PROP> 20.37204 -996.65066 250.25333 2.96529 159.24648 DYNA INTERN> 78.81882 105.50052 0.00000 46.02156 31.67599 DYNA EXTERN> -177.97789 -1180.21783 0.00000 -147.22641 0.00000 DYNA PRESS> 0.00000 -106.16432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03650 OLD TEMPERATURE - 295.2596 NEW TEMPERATURE - 317.2092 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.6534422 VELOCITY : -7.71320271E-14 -1.49662196E-14 4.00746004E-03 ANGULAR MOMENTUM : 328.73666 266.21349 -6.93757696E-10 KINETIC ENERGY : 2.82423746E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.86248 261.54276 -1243.40523 316.76125 DYNA PROP> 20.37204 -979.70494 268.01069 2.15754 161.31467 DYNA INTERN> 78.81882 105.50052 0.00000 46.02156 31.67599 DYNA EXTERN> -177.97789 -1180.21783 0.00000 -147.22641 0.00000 DYNA PRESS> 0.00000 -107.54311 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 -980.88131 240.74476 -1221.62607 291.57226 DYNA PROP> 21.70674 -978.56801 248.14901 2.31330 224.25295 DYNA INTERN> 87.79198 113.64107 0.00000 34.00428 34.44356 DYNA EXTERN> -174.82043 -1172.94337 0.00000 -143.74316 0.00000 DYNA PRESS> 0.00000 -149.50197 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 -980.91547 254.66102 -1235.57650 308.42661 DYNA PROP> 21.88987 -978.50884 262.02320 2.40663 276.31893 DYNA INTERN> 86.95429 100.98856 0.00000 42.56903 36.48659 DYNA EXTERN> -179.94806 -1173.18132 0.00000 -149.44558 0.00000 DYNA PRESS> 0.00000 -184.21262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98257 OLD TEMPERATURE - 308.4266 NEW TEMPERATURE - 297.7670 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.6669271 VELOCITY : 6.15559238E-15 1.44147327E-14 -3.07368592E-03 ANGULAR MOMENTUM : -120.32391 83.091091 2.54453024E-11 KINETIC ENERGY : 1.66142899E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.81554 245.76095 -1235.57650 297.64750 DYNA PROP> 21.88987 -987.36415 253.11973 2.45139 275.09062 DYNA INTERN> 86.95429 100.98856 0.00000 42.56903 36.48659 DYNA EXTERN> -179.94806 -1173.18132 0.00000 -149.44558 0.00000 DYNA PRESS> 0.00000 -183.39375 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 -989.39478 235.44089 -1224.83567 285.14860 DYNA PROP> 21.48724 -987.59791 243.00227 1.79687 454.15128 DYNA INTERN> 83.78499 114.29551 0.00000 46.47784 35.77068 DYNA EXTERN> -165.82520 -1187.02676 0.00000 -152.31272 0.00000 DYNA PRESS> 0.00000 -302.76752 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 -990.20220 262.41112 -1252.61331 317.81295 DYNA PROP> 20.44685 -987.39750 269.15626 2.80469 331.46660 DYNA INTERN> 79.41147 111.18612 0.00000 36.80328 38.28961 DYNA EXTERN> -181.04089 -1186.30355 0.00000 -150.95935 0.00000 DYNA PRESS> 0.00000 -220.97773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.57817 246.59552 -1240.17369 298.65826 AVER PROP> 21.19924 -991.23419 253.62222 2.34398 248.92852 AVER INTERN> 80.93351 111.48911 0.00000 39.45794 34.45622 AVER EXTERN> -174.73500 -1184.62265 0.00000 -147.15283 0.00000 AVER PRESS> 0.00000 -165.95235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2040.00000 7.22457 9.41303 10.13402 11.40037 FLUC PROP> 0.69696 7.26803 9.26569 0.42535 298.62423 FLUC INTERN> 6.32088 7.17650 0.00000 4.73176 4.33460 FLUC EXTERN> 6.98187 8.02268 0.00000 3.12043 0.00000 FLUC PRESS> 0.00000 199.08282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74148601E-02 1.74148601E-02 E AT STEP 0 : -999.95033 -999.95033 CORR. COEFFICIENT : 0.69169132 0.69169132 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.20220 262.41112 -1252.61331 317.81295 DYNA PROP> 20.44685 -984.55995 269.15626 5.64225 331.46660 DYNA INTERN> 79.41147 111.18612 0.00000 36.80328 38.28961 DYNA EXTERN> -181.04089 -1186.30355 0.00000 -150.95935 0.00000 DYNA PRESS> 0.00000 -220.97773 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 -989.90019 256.33745 -1246.23764 310.45698 DYNA PROP> 20.98617 -987.63477 263.29885 2.26542 224.81444 DYNA INTERN> 70.74859 123.23168 0.00000 36.33960 31.97158 DYNA EXTERN> -168.43787 -1187.23006 0.00000 -152.86116 0.00000 DYNA PRESS> 0.00000 -149.87630 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 -989.82662 245.10958 -1234.93621 296.85861 DYNA PROP> 20.43365 -987.56480 251.81100 2.26182 -200.54856 DYNA INTERN> 72.82659 112.11193 0.00000 39.02762 36.02506 DYNA EXTERN> -163.82077 -1182.64142 0.00000 -148.46522 0.00000 DYNA PRESS> 0.00000 133.69904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.82662 245.10958 -1234.93621 296.85861 DYNA PROP> 20.43365 -986.37315 251.81100 3.45348 -200.54856 DYNA INTERN> 72.82659 112.11193 0.00000 39.02762 36.02506 DYNA EXTERN> -163.82077 -1182.64142 0.00000 -148.46522 0.00000 DYNA PRESS> 0.00000 133.69904 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 -989.84593 255.67922 -1245.52515 309.65977 DYNA PROP> 20.76634 -987.69811 262.48067 2.14782 287.90943 DYNA INTERN> 83.01763 103.50153 0.00000 40.45540 35.35375 DYNA EXTERN> -172.24042 -1187.86488 0.00000 -147.74817 0.00000 DYNA PRESS> 0.00000 -191.93962 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 -989.59016 239.82875 -1229.41890 290.46286 DYNA PROP> 21.17694 -987.59941 246.76263 1.99075 -131.08021 DYNA INTERN> 78.59014 116.58688 0.00000 32.42704 39.19883 DYNA EXTERN> -165.99476 -1184.96867 0.00000 -145.25836 0.00000 DYNA PRESS> 0.00000 87.38681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.59016 239.82875 -1229.41890 290.46286 DYNA PROP> 21.17694 -985.63164 246.76263 3.95852 -131.08021 DYNA INTERN> 78.59014 116.58688 0.00000 32.42704 39.19883 DYNA EXTERN> -165.99476 -1184.96867 0.00000 -145.25836 0.00000 DYNA PRESS> 0.00000 87.38681 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 -990.36325 249.55973 -1239.92299 302.24830 DYNA PROP> 20.08757 -987.52036 255.73353 2.84290 161.14840 DYNA INTERN> 74.04956 108.64665 0.00000 51.87846 34.66097 DYNA EXTERN> -173.67100 -1187.44756 0.00000 -148.04007 0.00000 DYNA PRESS> 0.00000 -107.43227 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 -989.77529 236.84438 -1226.61967 286.84841 DYNA PROP> 21.40568 -987.54939 243.95327 2.22590 578.62300 DYNA INTERN> 78.66257 106.40726 0.00000 47.19687 41.69526 DYNA EXTERN> -168.86076 -1180.15724 0.00000 -151.56363 0.00000 DYNA PRESS> 0.00000 -385.74866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.77529 236.84438 -1226.61967 286.84841 DYNA PROP> 21.40568 -985.71737 243.95327 4.05792 578.62300 DYNA INTERN> 78.66257 106.40726 0.00000 47.19687 41.69526 DYNA EXTERN> -168.86076 -1180.15724 0.00000 -151.56363 0.00000 DYNA PRESS> 0.00000 -385.74866 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 -989.69952 250.91215 -1240.61167 303.88625 DYNA PROP> 21.63295 -987.53571 257.85310 2.16381 7.99823 DYNA INTERN> 81.39160 107.13677 0.00000 43.52743 28.03274 DYNA EXTERN> -168.03353 -1181.42187 0.00000 -151.24481 0.00000 DYNA PRESS> 0.00000 -5.33215 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 -989.30318 235.19697 -1224.50016 284.85319 DYNA PROP> 21.09607 -987.47800 242.24277 1.82518 153.94072 DYNA INTERN> 79.14926 118.92809 0.00000 39.52062 39.17994 DYNA EXTERN> -179.74765 -1171.00900 0.00000 -150.52142 0.00000 DYNA PRESS> 0.00000 -102.62715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.30318 235.19697 -1224.50016 284.85319 DYNA PROP> 21.09607 -985.58008 242.24277 3.72310 153.94072 DYNA INTERN> 79.14926 118.92809 0.00000 39.52062 39.17994 DYNA EXTERN> -179.74765 -1171.00900 0.00000 -150.52142 0.00000 DYNA PRESS> 0.00000 -102.62715 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 -989.79806 248.39439 -1238.19245 300.83693 DYNA PROP> 20.69352 -987.45089 255.18380 2.34717 342.36101 DYNA INTERN> 83.66417 105.67353 0.00000 35.59009 31.91920 DYNA EXTERN> -170.18308 -1176.62755 0.00000 -148.22881 0.00000 DYNA PRESS> 0.00000 -228.24067 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 -989.68933 256.86412 -1246.55345 311.09484 DYNA PROP> 21.19375 -987.47912 263.72528 2.21021 655.08200 DYNA INTERN> 77.63769 109.36839 0.00000 44.48813 22.67649 DYNA EXTERN> -169.11819 -1188.19716 0.00000 -143.40880 0.00000 DYNA PRESS> 0.00000 -436.72133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.82119 247.98689 -1237.80808 300.34339 AVER PROP> 20.97150 -987.55084 254.80163 2.27036 262.07041 AVER INTERN> 79.51595 112.38269 0.00000 40.60691 34.30029 AVER EXTERN> -172.64708 -1182.60373 0.00000 -149.36310 0.00000 AVER PRESS> 0.00000 -174.71360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2042.00000 0.36750 8.25704 8.49692 10.00032 FLUC PROP> 0.63431 0.07085 8.02914 0.39260 258.02835 FLUC INTERN> 6.27964 7.09969 0.00000 4.48166 4.53558 FLUC EXTERN> 8.35170 7.51352 0.00000 2.39578 0.00000 FLUC PRESS> 0.00000 172.01890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41534456E-04 1.41534456E-04 E AT STEP 0 : -987.62167 -987.62167 CORR. COEFFICIENT : 0.57669471 0.57669471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.68933 256.86412 -1246.55345 311.09484 DYNA PROP> 21.19375 -987.04443 263.72528 2.64490 655.08200 DYNA INTERN> 77.63769 109.36839 0.00000 44.48813 22.67649 DYNA EXTERN> -169.11819 -1188.19716 0.00000 -143.40880 0.00000 DYNA PRESS> 0.00000 -436.72133 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 -989.75645 261.19054 -1250.94699 316.33468 DYNA PROP> 20.56480 -987.46692 267.93531 2.28953 61.86622 DYNA INTERN> 71.89565 113.45450 0.00000 37.60826 31.01818 DYNA EXTERN> -179.99122 -1184.07786 0.00000 -140.85451 0.00000 DYNA PRESS> 0.00000 -41.24415 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 -990.12264 263.65597 -1253.77861 319.32062 DYNA PROP> 20.07978 -987.52112 269.91987 2.60153 145.80565 DYNA INTERN> 71.07525 105.39505 0.00000 41.52909 33.30764 DYNA EXTERN> -167.87246 -1192.60069 0.00000 -144.61249 0.00000 DYNA PRESS> 0.00000 -97.20377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.12264 263.65597 -1253.77861 319.32062 DYNA PROP> 20.07978 -989.04643 269.91987 1.07621 145.80565 DYNA INTERN> 71.07525 105.39505 0.00000 41.52909 33.30764 DYNA EXTERN> -167.87246 -1192.60069 0.00000 -144.61249 0.00000 DYNA PRESS> 0.00000 -97.20377 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 -990.02353 248.49544 -1238.51897 300.95931 DYNA PROP> 20.13943 -987.55775 254.78930 2.46578 -165.72241 DYNA INTERN> 80.07911 113.29294 0.00000 40.46091 31.69901 DYNA EXTERN> -163.90542 -1191.10748 0.00000 -149.03804 0.00000 DYNA PRESS> 0.00000 110.48161 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 -989.45349 229.44341 -1218.89690 277.88490 DYNA PROP> 21.69666 -987.61705 236.51889 1.83645 705.11633 DYNA INTERN> 92.03945 115.05810 0.00000 42.12157 30.06308 DYNA EXTERN> -180.81206 -1163.05312 0.00000 -154.31392 0.00000 DYNA PRESS> 0.00000 -470.07755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.45349 229.44341 -1218.89690 277.88490 DYNA PROP> 21.69666 -986.44680 236.51889 3.00669 705.11633 DYNA INTERN> 92.03945 115.05810 0.00000 42.12157 30.06308 DYNA EXTERN> -180.81206 -1163.05312 0.00000 -154.31392 0.00000 DYNA PRESS> 0.00000 -470.07755 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 -989.77844 262.35724 -1252.13568 317.74770 DYNA PROP> 21.15788 -987.58932 269.07934 2.18913 647.42893 DYNA INTERN> 77.16534 105.48672 0.00000 44.33332 31.11435 DYNA EXTERN> -174.24296 -1185.83422 0.00000 -150.15823 0.00000 DYNA PRESS> 0.00000 -431.61929 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 -990.20933 266.42837 -1256.63770 322.67835 DYNA PROP> 20.16737 -987.59464 272.88081 2.61469 271.41949 DYNA INTERN> 75.69361 98.28055 0.00000 38.23600 24.51032 DYNA EXTERN> -166.21512 -1177.36734 0.00000 -149.77572 0.00000 DYNA PRESS> 0.00000 -180.94633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.20933 266.42837 -1256.63770 322.67835 DYNA PROP> 20.16737 -989.61726 272.88081 0.59207 271.41949 DYNA INTERN> 75.69361 98.28055 0.00000 38.23600 24.51032 DYNA EXTERN> -166.21512 -1177.36734 0.00000 -149.77572 0.00000 DYNA PRESS> 0.00000 -180.94633 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 -990.09450 253.09058 -1243.18507 306.52460 DYNA PROP> 20.60337 -987.54119 259.61966 2.55331 -137.64767 DYNA INTERN> 72.62976 107.53864 0.00000 40.86639 39.71968 DYNA EXTERN> -162.28618 -1193.85338 0.00000 -147.79999 0.00000 DYNA PRESS> 0.00000 91.76511 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 -989.76103 242.80394 -1232.56497 294.06619 DYNA PROP> 21.62273 -987.56220 249.80683 2.19882 842.61832 DYNA INTERN> 83.69526 109.11667 0.00000 41.37596 34.21614 DYNA EXTERN> -168.73678 -1185.23319 0.00000 -146.99903 0.00000 DYNA PRESS> 0.00000 -561.74554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99111 OLD TEMPERATURE - 294.0662 NEW TEMPERATURE - 288.8634 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.9153138 VELOCITY : -5.61089215E-15 1.97186786E-14 -1.00846981E-02 ANGULAR MOMENTUM : -117.60504 598.78081 3.49786914E-10 KINETIC ENERGY : 0.17884986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.39551 237.16947 -1232.56497 287.24213 DYNA PROP> 21.62273 -993.05838 244.17094 2.33713 842.05263 DYNA INTERN> 83.69526 109.11667 0.00000 41.37596 34.21614 DYNA EXTERN> -168.73678 -1185.23319 0.00000 -146.99903 0.00000 DYNA PRESS> 0.00000 -561.36842 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 -995.16544 242.40628 -1237.57172 293.58456 DYNA PROP> 21.87221 -993.32629 249.63538 1.83915 201.08573 DYNA INTERN> 80.60416 107.60572 0.00000 46.89069 33.54300 DYNA EXTERN> -168.54944 -1191.28749 0.00000 -146.37835 0.00000 DYNA PRESS> 0.00000 -134.05715 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 -995.60182 239.36342 -1234.96524 289.89929 DYNA PROP> 20.55572 -993.17201 246.05887 2.42980 437.64901 DYNA INTERN> 79.61648 117.22626 0.00000 45.06041 30.19541 DYNA EXTERN> -183.60664 -1174.25374 0.00000 -149.20342 0.00000 DYNA PRESS> 0.00000 -291.76600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.93293 248.69551 -1239.62844 301.20162 AVER PROP> 20.94787 -988.69160 255.41715 2.24133 240.69447 AVER INTERN> 80.66166 111.82085 0.00000 41.81147 32.19613 AVER EXTERN> -173.68768 -1184.76841 0.00000 -147.66244 0.00000 AVER PRESS> 0.00000 -160.46298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2044.00000 2.31887 9.33010 9.90952 11.29992 FLUC PROP> 0.61916 2.27569 9.11131 0.38871 286.10458 FLUC INTERN> 6.08855 6.43015 0.00000 4.33401 4.01843 FLUC EXTERN> 7.26445 8.75499 0.00000 3.85389 0.00000 FLUC PRESS> 0.00000 190.73639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.51921627E-03 -5.51921627E-03 E AT STEP 0 : -985.92923 -985.92923 CORR. COEFFICIENT : -0.70012233 -0.70012233 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.60182 239.36342 -1234.96524 289.89929 DYNA PROP> 20.55572 -991.11038 246.05887 4.49144 437.64901 DYNA INTERN> 79.61648 117.22626 0.00000 45.06041 30.19541 DYNA EXTERN> -183.60664 -1174.25374 0.00000 -149.20342 0.00000 DYNA PRESS> 0.00000 -291.76600 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 -995.32551 243.09950 -1238.42500 294.42414 DYNA PROP> 21.19563 -993.27220 249.90073 2.05331 209.98548 DYNA INTERN> 81.38375 102.19126 0.00000 42.38301 33.70708 DYNA EXTERN> -174.76101 -1173.18542 0.00000 -150.14366 0.00000 DYNA PRESS> 0.00000 -139.99032 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 -996.32605 269.88881 -1266.21486 326.86938 DYNA PROP> 19.47778 -993.12031 275.66130 3.20574 146.43070 DYNA INTERN> 72.31947 104.73658 0.00000 34.42951 31.56542 DYNA EXTERN> -171.48647 -1187.95636 0.00000 -149.82303 0.00000 DYNA PRESS> 0.00000 -97.62046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.32605 269.88881 -1266.21486 326.86938 DYNA PROP> 19.47778 -991.43231 275.66130 4.89374 146.43070 DYNA INTERN> 72.31947 104.73658 0.00000 34.42951 31.56542 DYNA EXTERN> -171.48647 -1187.95636 0.00000 -149.82303 0.00000 DYNA PRESS> 0.00000 -97.62046 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 -995.38280 243.14037 -1238.52318 294.47365 DYNA PROP> 20.97459 -993.17782 249.83885 2.20498 37.67135 DYNA INTERN> 72.74916 117.18052 0.00000 37.47808 31.49804 DYNA EXTERN> -173.06534 -1174.06833 0.00000 -150.29531 0.00000 DYNA PRESS> 0.00000 -25.11423 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 -995.44465 243.05051 -1238.49516 294.36481 DYNA PROP> 20.87958 -993.20301 249.68320 2.24164 9.06136 DYNA INTERN> 85.42937 120.63527 0.00000 39.23421 31.12975 DYNA EXTERN> -178.72565 -1187.12563 0.00000 -149.07248 0.00000 DYNA PRESS> 0.00000 -6.04091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.44465 243.05051 -1238.49516 294.36481 DYNA PROP> 20.87958 -995.30772 249.68320 0.13694 9.06136 DYNA INTERN> 85.42937 120.63527 0.00000 39.23421 31.12975 DYNA EXTERN> -178.72565 -1187.12563 0.00000 -149.07248 0.00000 DYNA PRESS> 0.00000 -6.04091 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 -995.09327 231.73495 -1226.82822 280.66025 DYNA PROP> 21.44158 -993.24369 238.77319 1.84958 439.12048 DYNA INTERN> 82.91651 122.44800 0.00000 34.44295 36.29094 DYNA EXTERN> -179.88575 -1172.39154 0.00000 -150.64934 0.00000 DYNA PRESS> 0.00000 -292.74699 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 -994.85099 237.88092 -1232.73191 288.10379 DYNA PROP> 21.82693 -993.18624 245.11705 1.66474 506.82574 DYNA INTERN> 83.43016 117.60353 0.00000 36.49684 34.28090 DYNA EXTERN> -171.89602 -1185.78432 0.00000 -146.86299 0.00000 DYNA PRESS> 0.00000 -337.88383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.85099 237.88092 -1232.73191 288.10379 DYNA PROP> 21.82693 -991.29751 245.11705 3.55348 506.82574 DYNA INTERN> 83.43016 117.60353 0.00000 36.49684 34.28090 DYNA EXTERN> -171.89602 -1185.78432 0.00000 -146.86299 0.00000 DYNA PRESS> 0.00000 -337.88383 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 -995.49723 236.00176 -1231.49899 285.82788 DYNA PROP> 21.18818 -993.10535 242.63784 2.39189 79.77775 DYNA INTERN> 84.40162 103.83384 0.00000 44.59971 34.37597 DYNA EXTERN> -180.10424 -1175.94804 0.00000 -142.65785 0.00000 DYNA PRESS> 0.00000 -53.18516 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 -995.07155 229.45418 -1224.52574 277.89795 DYNA PROP> 21.20251 -993.20624 236.22587 1.86531 -7.76967 DYNA INTERN> 80.46270 118.65569 0.00000 44.78968 35.08556 DYNA EXTERN> -169.36183 -1189.74167 0.00000 -144.41586 0.00000 DYNA PRESS> 0.00000 5.17978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022800 2045.60000 -995.07155 229.45418 -1224.52574 277.89795 DYNA PROP> 21.20251 -994.60304 236.22587 0.46851 -7.76967 DYNA INTERN> 80.46270 118.65569 0.00000 44.78968 35.08556 DYNA EXTERN> -169.36183 -1189.74167 0.00000 -144.41586 0.00000 DYNA PRESS> 0.00000 5.17978 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 -995.18499 233.26059 -1228.44558 282.50799 DYNA PROP> 21.37135 -993.17172 240.22338 2.01327 417.91398 DYNA INTERN> 86.73729 108.05513 0.00000 39.48313 34.98518 DYNA EXTERN> -173.20941 -1179.52187 0.00000 -144.97503 0.00000 DYNA PRESS> 0.00000 -278.60932 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 -995.08794 249.16682 -1244.25476 301.77243 DYNA PROP> 21.96932 -993.18301 256.29440 1.90493 464.25633 DYNA INTERN> 93.69935 105.13069 0.00000 35.13743 26.05327 DYNA EXTERN> -184.30954 -1172.60097 0.00000 -147.36499 0.00000 DYNA PRESS> 0.00000 -309.50422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.40264 244.72060 -1240.12324 296.38751 AVER PROP> 20.89318 -993.17763 251.39772 2.22501 256.72125 AVER INTERN> 79.75539 111.18507 0.00000 39.41161 33.66756 AVER EXTERN> -175.55437 -1181.05517 0.00000 -147.53333 0.00000 AVER PRESS> 0.00000 -171.14750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2046.00000 0.33592 8.35785 8.57578 10.12241 FLUC PROP> 0.60314 0.06396 8.16716 0.36099 246.56608 FLUC INTERN> 6.13262 7.10264 0.00000 4.47348 3.81990 FLUC EXTERN> 6.50094 6.11359 0.00000 2.69943 0.00000 FLUC PRESS> 0.00000 164.37739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15859337E-04 1.15859337E-04 E AT STEP 0 : -993.23562 -993.23562 CORR. COEFFICIENT : 0.52291373 0.52291373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.08794 249.16682 -1244.25476 301.77243 DYNA PROP> 21.96932 -991.58497 256.29440 3.50297 464.25633 DYNA INTERN> 93.69935 105.13069 0.00000 35.13743 26.05327 DYNA EXTERN> -184.30954 -1172.60097 0.00000 -147.36499 0.00000 DYNA PRESS> 0.00000 -309.50422 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 -996.00585 259.17324 -1255.17908 313.89147 DYNA PROP> 19.81406 -993.06418 265.43467 2.94167 -37.65434 DYNA INTERN> 72.10190 108.02447 0.00000 39.27247 31.47518 DYNA EXTERN> -179.57465 -1179.36646 0.00000 -147.11200 0.00000 DYNA PRESS> 0.00000 25.10290 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 -995.39779 249.75314 -1245.15093 302.48254 DYNA PROP> 20.50695 -993.13822 256.28275 2.25958 387.65113 DYNA INTERN> 69.22113 114.68239 0.00000 39.98135 34.63398 DYNA EXTERN> -191.96535 -1162.56520 0.00000 -149.13924 0.00000 DYNA PRESS> 0.00000 -258.43408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.39779 249.75314 -1245.15093 302.48254 DYNA PROP> 20.50695 -994.43382 256.28275 0.96398 387.65113 DYNA INTERN> 69.22113 114.68239 0.00000 39.98135 34.63398 DYNA EXTERN> -191.96535 -1162.56520 0.00000 -149.13924 0.00000 DYNA PRESS> 0.00000 -258.43408 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 -995.41814 243.38531 -1238.80345 294.77029 DYNA PROP> 20.89127 -993.08625 249.91012 2.33189 373.09119 DYNA INTERN> 76.89554 110.62500 0.00000 38.48291 32.49028 DYNA EXTERN> -183.37383 -1161.89666 0.00000 -152.02668 0.00000 DYNA PRESS> 0.00000 -248.72746 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 -995.05867 237.42011 -1232.47878 287.54569 DYNA PROP> 21.28230 -993.11906 244.27833 1.93961 429.95067 DYNA INTERN> 85.04248 122.67199 0.00000 33.90821 37.88773 DYNA EXTERN> -181.73165 -1177.96979 0.00000 -152.28775 0.00000 DYNA PRESS> 0.00000 -286.63378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.05867 237.42011 -1232.47878 287.54569 DYNA PROP> 21.28230 -992.42244 244.27833 2.63623 429.95067 DYNA INTERN> 85.04248 122.67199 0.00000 33.90821 37.88773 DYNA EXTERN> -181.73165 -1177.96979 0.00000 -152.28775 0.00000 DYNA PRESS> 0.00000 -286.63378 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 -995.89549 264.22384 -1260.11933 320.00839 DYNA PROP> 19.38128 -992.97329 270.28681 2.92220 -27.87955 DYNA INTERN> 67.67406 120.45989 0.00000 43.61501 32.48517 DYNA EXTERN> -187.01397 -1188.44241 0.00000 -148.89709 0.00000 DYNA PRESS> 0.00000 18.58637 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 -995.62522 252.62495 -1248.25017 305.96067 DYNA PROP> 20.21068 -993.08989 258.90095 2.53533 624.56797 DYNA INTERN> 75.11140 110.23465 0.00000 39.12607 39.59123 DYNA EXTERN> -181.52596 -1183.88976 0.00000 -146.89780 0.00000 DYNA PRESS> 0.00000 -416.37865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99152 OLD TEMPERATURE - 305.9607 NEW TEMPERATURE - 300.7930 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.5714645 VELOCITY : -2.23733346E-14 1.11888296E-15 1.54264034E-03 ANGULAR MOMENTUM : 12.196543 -254.12199 5.70919412E-11 KINETIC ENERGY : 4.18496834E-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> 1023600 2047.20000 -1000.08015 248.17002 -1248.25017 300.56518 DYNA PROP> 20.21068 -997.99188 254.44500 2.08827 624.07113 DYNA INTERN> 75.11140 110.23465 0.00000 39.12607 39.59123 DYNA EXTERN> -181.52596 -1183.88976 0.00000 -146.89780 0.00000 DYNA PRESS> 0.00000 -416.04742 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 -999.66346 234.89756 -1234.56102 284.49056 DYNA PROP> 21.09491 -997.64408 241.55361 2.01938 242.59803 DYNA INTERN> 74.76470 111.06598 0.00000 49.20154 33.27455 DYNA EXTERN> -180.83807 -1176.52871 0.00000 -145.50102 0.00000 DYNA PRESS> 0.00000 -161.73202 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 -1000.60893 258.47402 -1259.08294 313.04463 DYNA PROP> 20.34452 -997.60575 264.52192 3.00318 283.36201 DYNA INTERN> 81.84878 95.93836 0.00000 38.94242 35.79446 DYNA EXTERN> -181.87624 -1180.91826 0.00000 -148.81245 0.00000 DYNA PRESS> 0.00000 -188.90801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.60893 258.47402 -1259.08294 313.04463 DYNA PROP> 20.34452 -999.94808 264.52192 0.66085 283.36201 DYNA INTERN> 81.84878 95.93836 0.00000 38.94242 35.79446 DYNA EXTERN> -181.87624 -1180.91826 0.00000 -148.81245 0.00000 DYNA PRESS> 0.00000 -188.90801 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 -999.19712 236.03426 -1235.23139 285.86725 DYNA PROP> 21.91084 -997.69637 243.48712 1.50075 87.76790 DYNA INTERN> 85.61514 117.06986 0.00000 43.22051 29.31005 DYNA EXTERN> -164.92248 -1196.85105 0.00000 -148.67342 0.00000 DYNA PRESS> 0.00000 -58.51194 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 -999.94213 243.41128 -1243.35341 294.80176 DYNA PROP> 21.18746 -997.68451 250.17819 2.25762 -136.89283 DYNA INTERN> 73.92756 120.52454 0.00000 38.12263 36.33746 DYNA EXTERN> -171.68025 -1191.25908 0.00000 -149.32628 0.00000 DYNA PRESS> 0.00000 91.26189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -997.14678 246.23443 -1243.38122 298.22095 AVER PROP> 20.96399 -994.91197 252.94055 2.23481 251.87594 AVER INTERN> 79.47747 113.28753 0.00000 40.33169 33.51078 AVER EXTERN> -179.46777 -1181.58625 0.00000 -148.93465 0.00000 AVER PRESS> 0.00000 -167.91729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2048.00000 2.26452 8.75434 8.80679 10.60260 FLUC PROP> 0.66965 2.23057 8.54129 0.41437 240.16167 FLUC INTERN> 5.98738 7.33389 0.00000 4.06581 3.77849 FLUC EXTERN> 7.40734 9.08495 0.00000 1.92682 0.00000 FLUC PRESS> 0.00000 160.10778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.53579680E-03 -6.53579680E-03 E AT STEP 0 : -991.64081 -991.64081 CORR. COEFFICIENT : -0.84584704 -0.84584704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.94213 243.41128 -1243.35341 294.80176 DYNA PROP> 21.18746 -999.00389 250.17819 0.93824 -136.89283 DYNA INTERN> 73.92756 120.52454 0.00000 38.12263 36.33746 DYNA EXTERN> -171.68025 -1191.25908 0.00000 -149.32628 0.00000 DYNA PRESS> 0.00000 91.26189 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 -1000.11834 244.46622 -1244.58456 296.07942 DYNA PROP> 21.05855 -997.68486 251.06257 2.43347 222.39298 DYNA INTERN> 77.31403 95.48932 0.00000 39.91653 45.67709 DYNA EXTERN> -174.07571 -1180.93410 0.00000 -147.97172 0.00000 DYNA PRESS> 0.00000 -148.26198 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 -999.63232 257.32702 -1256.95935 311.65547 DYNA PROP> 20.90897 -997.75476 264.28039 1.87756 182.84620 DYNA INTERN> 74.88472 108.81504 0.00000 38.88187 35.47023 DYNA EXTERN> -175.31661 -1192.37058 0.00000 -147.32401 0.00000 DYNA PRESS> 0.00000 -121.89747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024200 2048.40000 -999.63232 257.32702 -1256.95935 311.65547 DYNA PROP> 20.90897 -997.61008 264.28039 2.02225 182.84620 DYNA INTERN> 74.88472 108.81504 0.00000 38.88187 35.47023 DYNA EXTERN> -175.31661 -1192.37058 0.00000 -147.32401 0.00000 DYNA PRESS> 0.00000 -121.89747 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 -999.63451 231.23310 -1230.86760 280.05244 DYNA PROP> 21.13715 -997.70973 238.08831 1.92478 152.43649 DYNA INTERN> 77.35974 106.89864 0.00000 41.26562 43.58994 DYNA EXTERN> -175.07709 -1176.73889 0.00000 -148.16556 0.00000 DYNA PRESS> 0.00000 -101.62433 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 -999.75860 235.25649 -1235.01510 284.92528 DYNA PROP> 21.06849 -997.71123 242.11267 2.04737 63.68862 DYNA INTERN> 83.49695 112.44437 0.00000 36.42869 40.27890 DYNA EXTERN> -174.79372 -1181.42154 0.00000 -151.44874 0.00000 DYNA PRESS> 0.00000 -42.45908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.75860 235.25649 -1235.01510 284.92528 DYNA PROP> 21.06849 -995.73973 242.11267 4.01888 63.68862 DYNA INTERN> 83.49695 112.44437 0.00000 36.42869 40.27890 DYNA EXTERN> -174.79372 -1181.42154 0.00000 -151.44874 0.00000 DYNA PRESS> 0.00000 -42.45908 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 -1000.62909 253.76712 -1254.39621 307.34398 DYNA PROP> 19.98465 -997.67144 259.93414 2.95765 265.28777 DYNA INTERN> 68.31185 109.92143 0.00000 39.21318 37.93304 DYNA EXTERN> -172.43227 -1185.70271 0.00000 -151.64072 0.00000 DYNA PRESS> 0.00000 -176.85851 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 -1000.05246 256.27708 -1256.32954 310.38386 DYNA PROP> 21.08310 -997.77526 263.03484 2.27721 206.56976 DYNA INTERN> 80.35535 97.92339 0.00000 44.97685 36.55734 DYNA EXTERN> -167.32251 -1196.73521 0.00000 -152.08476 0.00000 DYNA PRESS> 0.00000 -137.71317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.05246 256.27708 -1256.32954 310.38386 DYNA PROP> 21.08310 -998.27227 263.03484 1.78019 206.56976 DYNA INTERN> 80.35535 97.92339 0.00000 44.97685 36.55734 DYNA EXTERN> -167.32251 -1196.73521 0.00000 -152.08476 0.00000 DYNA PRESS> 0.00000 -137.71317 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 -1000.27230 231.22480 -1231.49709 280.04238 DYNA PROP> 20.75309 -997.68552 237.81132 2.58678 894.25724 DYNA INTERN> 87.03518 109.13206 0.00000 38.88721 32.37351 DYNA EXTERN> -174.99516 -1170.67147 0.00000 -153.25843 0.00000 DYNA PRESS> 0.00000 -596.17149 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 -1000.12989 250.27246 -1250.40235 303.11151 DYNA PROP> 21.08179 -997.67933 257.05815 2.45056 258.15299 DYNA INTERN> 70.91687 125.81593 0.00000 32.24704 42.18471 DYNA EXTERN> -180.70628 -1189.53337 0.00000 -151.32725 0.00000 DYNA PRESS> 0.00000 -172.10200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.12989 250.27246 -1250.40235 303.11151 DYNA PROP> 21.08179 -998.27499 257.05815 1.85490 258.15299 DYNA INTERN> 70.91687 125.81593 0.00000 32.24704 42.18471 DYNA EXTERN> -180.70628 -1189.53337 0.00000 -151.32725 0.00000 DYNA PRESS> 0.00000 -172.10200 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 -1000.01802 241.26642 -1241.28444 292.20406 DYNA PROP> 21.40902 -997.69329 248.11643 2.32472 251.73231 DYNA INTERN> 86.31257 117.81216 0.00000 33.50489 30.73181 DYNA EXTERN> -175.12983 -1185.88213 0.00000 -148.63390 0.00000 DYNA PRESS> 0.00000 -167.82154 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 -999.55414 246.54255 -1246.09669 298.59412 DYNA PROP> 21.70508 -997.68439 253.86878 1.86975 462.66563 DYNA INTERN> 84.27243 112.95224 0.00000 40.02940 27.24715 DYNA EXTERN> -184.77229 -1177.92103 0.00000 -147.90459 0.00000 DYNA PRESS> 0.00000 -308.44375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.96562 244.66752 -1244.63315 296.32322 AVER PROP> 21.06569 -997.71030 251.43212 2.25533 245.85440 AVER INTERN> 79.72409 111.27540 0.00000 37.74852 36.24360 AVER EXTERN> -174.95974 -1184.81561 0.00000 -149.84941 0.00000 AVER PRESS> 0.00000 -163.90294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2050.00000 0.29402 8.37615 8.53768 10.14457 FLUC PROP> 0.52963 0.04756 8.23884 0.31934 266.31023 FLUC INTERN> 5.76520 7.07021 0.00000 4.41233 4.35640 FLUC EXTERN> 6.76590 6.23050 0.00000 2.00278 0.00000 FLUC PRESS> 0.00000 177.54016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74831048E-05 3.74831048E-05 E AT STEP 0 : -997.72906 -997.72906 CORR. COEFFICIENT : 0.22749945 0.22749945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.55414 246.54255 -1246.09669 298.59412 DYNA PROP> 21.70508 -996.09566 253.86878 3.45848 462.66563 DYNA INTERN> 84.27243 112.95224 0.00000 40.02940 27.24715 DYNA EXTERN> -184.77229 -1177.92103 0.00000 -147.90459 0.00000 DYNA PRESS> 0.00000 -308.44375 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 -1000.24533 241.87021 -1242.11555 292.93533 DYNA PROP> 20.86111 -997.70197 248.74140 2.54336 678.55901 DYNA INTERN> 78.78798 112.56679 0.00000 37.43283 37.86676 DYNA EXTERN> -180.57966 -1178.22709 0.00000 -149.96316 0.00000 DYNA PRESS> 0.00000 -452.37267 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 -1000.20450 247.05160 -1247.25610 299.21064 DYNA PROP> 20.86027 -997.69306 253.78572 2.51144 -290.09515 DYNA INTERN> 72.82197 105.62294 0.00000 45.19090 33.04606 DYNA EXTERN> -168.35468 -1187.69590 0.00000 -147.88740 0.00000 DYNA PRESS> 0.00000 193.39677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.20450 247.05160 -1247.25610 299.21064 DYNA PROP> 20.86027 -998.05151 253.78572 2.15299 -290.09515 DYNA INTERN> 72.82197 105.62294 0.00000 45.19090 33.04606 DYNA EXTERN> -168.35468 -1187.69590 0.00000 -147.88740 0.00000 DYNA PRESS> 0.00000 193.39677 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 -1000.02595 251.97625 -1252.00220 305.17501 DYNA PROP> 20.91338 -997.67687 258.75110 2.34908 93.15884 DYNA INTERN> 73.39859 114.19392 0.00000 40.19914 33.42205 DYNA EXTERN> -190.79276 -1172.21445 0.00000 -150.20868 0.00000 DYNA PRESS> 0.00000 -62.10589 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 -999.41286 243.04639 -1242.45925 294.35982 DYNA PROP> 21.99339 -997.68997 250.40411 1.72289 292.13784 DYNA INTERN> 81.31152 106.42665 0.00000 43.64276 36.23199 DYNA EXTERN> -182.31241 -1176.71251 0.00000 -151.04724 0.00000 DYNA PRESS> 0.00000 -194.75856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.41286 243.04639 -1242.45925 294.35982 DYNA PROP> 21.99339 -996.96562 250.40411 2.44723 292.13784 DYNA INTERN> 81.31152 106.42665 0.00000 43.64276 36.23199 DYNA EXTERN> -182.31241 -1176.71251 0.00000 -151.04724 0.00000 DYNA PRESS> 0.00000 -194.75856 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 -1000.33608 243.61477 -1243.95085 295.04820 DYNA PROP> 20.13136 -997.65296 249.82255 2.68311 36.81487 DYNA INTERN> 69.02232 110.11111 0.00000 39.56406 44.06494 DYNA EXTERN> -180.25847 -1174.72389 0.00000 -151.73092 0.00000 DYNA PRESS> 0.00000 -24.54325 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 -1000.32573 248.15858 -1248.48431 300.55133 DYNA PROP> 20.20737 -997.76055 254.49515 2.56519 -0.38421 DYNA INTERN> 76.00738 108.12657 0.00000 42.00905 36.31331 DYNA EXTERN> -170.62246 -1190.88379 0.00000 -149.43436 0.00000 DYNA PRESS> 0.00000 0.25614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.32573 248.15858 -1248.48431 300.55133 DYNA PROP> 20.20737 -996.70398 254.49515 3.62176 -0.38421 DYNA INTERN> 76.00738 108.12657 0.00000 42.00905 36.31331 DYNA EXTERN> -170.62246 -1190.88379 0.00000 -149.43436 0.00000 DYNA PRESS> 0.00000 0.25614 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 -1000.00600 243.58543 -1243.59143 295.01267 DYNA PROP> 21.01833 -997.65412 250.27175 2.35188 528.38230 DYNA INTERN> 78.37124 102.91960 0.00000 39.38506 40.87113 DYNA EXTERN> -169.23331 -1189.74722 0.00000 -146.15794 0.00000 DYNA PRESS> 0.00000 -352.25487 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 -999.78908 240.61531 -1240.40439 291.41548 DYNA PROP> 20.72768 -997.59400 247.19108 2.19509 500.54171 DYNA INTERN> 84.22874 105.93587 0.00000 38.14290 35.71602 DYNA EXTERN> -170.57253 -1186.53523 0.00000 -147.32016 0.00000 DYNA PRESS> 0.00000 -333.69448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.78908 240.61531 -1240.40439 291.41548 DYNA PROP> 20.72768 -997.49308 247.19108 2.29601 500.54171 DYNA INTERN> 84.22874 105.93587 0.00000 38.14290 35.71602 DYNA EXTERN> -170.57253 -1186.53523 0.00000 -147.32016 0.00000 DYNA PRESS> 0.00000 -333.69448 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 -999.11782 245.77552 -1244.89333 297.66514 DYNA PROP> 21.83571 -997.64216 252.97854 1.47566 109.81944 DYNA INTERN> 84.20559 119.75605 0.00000 32.82546 31.78902 DYNA EXTERN> -176.23616 -1187.96206 0.00000 -149.27123 0.00000 DYNA PRESS> 0.00000 -73.21296 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 -999.72411 235.43240 -1235.15650 285.13832 DYNA PROP> 20.77156 -997.50128 242.00989 2.22282 -136.06877 DYNA INTERN> 78.86562 121.15994 0.00000 35.88864 34.28397 DYNA EXTERN> -180.84365 -1178.95602 0.00000 -145.55502 0.00000 DYNA PRESS> 0.00000 90.71252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.91219 244.12607 -1244.03826 295.66745 AVER PROP> 20.94819 -997.65567 250.89669 2.25652 258.82175 AVER INTERN> 78.85857 112.45599 0.00000 39.55579 35.44388 AVER EXTERN> -179.32930 -1181.71449 0.00000 -149.30871 0.00000 AVER PRESS> 0.00000 -172.54783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2052.00000 0.37077 8.38650 8.60932 10.15711 FLUC PROP> 0.66424 0.08038 8.14183 0.39221 268.53833 FLUC INTERN> 6.12236 7.11617 0.00000 4.53385 4.34066 FLUC EXTERN> 7.42822 7.22553 0.00000 1.68001 0.00000 FLUC PRESS> 0.00000 179.02555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19958561E-04 1.19958561E-04 E AT STEP 0 : -997.71571 -997.71571 CORR. COEFFICIENT : 0.43080267 0.43080267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.72411 235.43240 -1235.15650 285.13832 DYNA PROP> 20.77156 -998.50360 242.00989 1.22050 -136.06877 DYNA INTERN> 78.86562 121.15994 0.00000 35.88864 34.28397 DYNA EXTERN> -180.84365 -1178.95602 0.00000 -145.55502 0.00000 DYNA PRESS> 0.00000 90.71252 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 -999.77152 237.50583 -1237.27736 287.64951 DYNA PROP> 20.53045 -997.44942 243.98524 2.32210 390.50351 DYNA INTERN> 77.92012 117.11274 0.00000 43.02950 39.56005 DYNA EXTERN> -181.53318 -1185.92635 0.00000 -147.44024 0.00000 DYNA PRESS> 0.00000 -260.33567 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 -999.64163 238.62444 -1238.26608 289.00429 DYNA PROP> 21.13991 -997.60202 245.30695 2.03961 -22.42786 DYNA INTERN> 78.74547 109.16159 0.00000 39.71330 33.12910 DYNA EXTERN> -173.50385 -1177.86124 0.00000 -147.65044 0.00000 DYNA PRESS> 0.00000 14.95191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.64163 238.62444 -1238.26608 289.00429 DYNA PROP> 21.13991 -995.68881 245.30695 3.95283 -22.42786 DYNA INTERN> 78.74547 109.16159 0.00000 39.71330 33.12910 DYNA EXTERN> -173.50385 -1177.86124 0.00000 -147.65044 0.00000 DYNA PRESS> 0.00000 14.95191 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 -999.84466 239.22740 -1239.07207 289.73455 DYNA PROP> 20.75794 -997.58668 245.77597 2.25798 228.70920 DYNA INTERN> 79.29685 126.93278 0.00000 36.05484 35.62122 DYNA EXTERN> -184.42369 -1183.82196 0.00000 -148.73210 0.00000 DYNA PRESS> 0.00000 -152.47280 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 -1000.23145 250.57951 -1250.81095 303.48338 DYNA PROP> 20.34136 -997.62893 256.79256 2.60252 187.70050 DYNA INTERN> 68.93939 117.33146 0.00000 41.92342 40.09786 DYNA EXTERN> -180.29643 -1185.21541 0.00000 -153.59125 0.00000 DYNA PRESS> 0.00000 -125.13367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026400 2052.80000 -1000.23145 250.57951 -1250.81095 303.48338 DYNA PROP> 20.34136 -999.02016 256.79256 1.21128 187.70050 DYNA INTERN> 68.93939 117.33146 0.00000 41.92342 40.09786 DYNA EXTERN> -180.29643 -1185.21541 0.00000 -153.59125 0.00000 DYNA PRESS> 0.00000 -125.13367 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 -999.92894 232.70206 -1232.63100 281.83153 DYNA PROP> 20.75410 -997.52153 239.08696 2.40741 305.18156 DYNA INTERN> 83.07609 123.08542 0.00000 38.00925 41.05458 DYNA EXTERN> -168.57001 -1199.09918 0.00000 -150.18715 0.00000 DYNA PRESS> 0.00000 -203.45438 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 -999.64729 231.57540 -1231.22269 280.46701 DYNA PROP> 20.73974 -997.56597 238.00719 2.08132 161.47232 DYNA INTERN> 74.72852 123.54471 0.00000 45.88079 42.60696 DYNA EXTERN> -185.47776 -1184.59942 0.00000 -147.90649 0.00000 DYNA PRESS> 0.00000 -107.64822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.64729 231.57540 -1231.22269 280.46701 DYNA PROP> 20.73974 -996.98827 238.00719 2.65902 161.47232 DYNA INTERN> 74.72852 123.54471 0.00000 45.88079 42.60696 DYNA EXTERN> -185.47776 -1184.59942 0.00000 -147.90649 0.00000 DYNA PRESS> 0.00000 -107.64822 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 -1000.09554 251.90480 -1252.00035 305.08848 DYNA PROP> 19.67152 -997.52140 257.66664 2.57415 265.20028 DYNA INTERN> 79.58730 113.46595 0.00000 35.23495 43.50764 DYNA EXTERN> -179.60705 -1194.92287 0.00000 -149.26626 0.00000 DYNA PRESS> 0.00000 -176.80019 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 -999.82557 251.45952 -1251.28509 304.54919 DYNA PROP> 20.09408 -997.55569 257.53142 2.26988 398.60033 DYNA INTERN> 74.24648 112.26779 0.00000 31.03539 35.50554 DYNA EXTERN> -170.17834 -1182.15031 0.00000 -152.01164 0.00000 DYNA PRESS> 0.00000 -265.73355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.82557 251.45952 -1251.28509 304.54919 DYNA PROP> 20.09408 -997.75395 257.53142 2.07161 398.60033 DYNA INTERN> 74.24648 112.26779 0.00000 31.03539 35.50554 DYNA EXTERN> -170.17834 -1182.15031 0.00000 -152.01164 0.00000 DYNA PRESS> 0.00000 -265.73355 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 -999.22633 229.85691 -1229.08324 278.38570 DYNA PROP> 20.48863 -997.57258 236.57778 1.65375 -38.96856 DYNA INTERN> 73.55204 135.92350 0.00000 33.79716 41.77762 DYNA EXTERN> -174.93820 -1187.29224 0.00000 -151.90311 0.00000 DYNA PRESS> 0.00000 25.97904 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 -999.13578 238.22555 -1237.36132 288.52117 DYNA PROP> 20.89997 -997.43427 244.84122 1.70151 -127.01667 DYNA INTERN> 84.79289 112.15738 0.00000 40.30199 38.89396 DYNA EXTERN> -175.90507 -1189.99323 0.00000 -147.60925 0.00000 DYNA PRESS> 0.00000 84.67778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.69997 245.41586 -1245.11583 297.22955 AVER PROP> 20.57859 -997.54772 251.87280 2.15226 249.52305 AVER INTERN> 77.60343 113.93018 0.00000 38.84311 37.27559 AVER EXTERN> -179.84831 -1183.01705 0.00000 -149.90278 0.00000 AVER PRESS> 0.00000 -166.34870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2054.00000 0.35936 8.61318 8.83968 10.43164 FLUC PROP> 0.64215 0.05744 8.42759 0.38590 272.52871 FLUC INTERN> 5.77587 7.21767 0.00000 3.90521 4.60332 FLUC EXTERN> 7.83298 7.89451 0.00000 2.27180 0.00000 FLUC PRESS> 0.00000 181.68581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.33165512E-05 2.33165512E-05 E AT STEP 0 : -997.55939 -997.55939 CORR. COEFFICIENT : 0.11717490 0.11717490 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.13578 238.22555 -1237.36132 288.52117 DYNA PROP> 20.89997 -997.43915 244.84122 1.69663 -127.01667 DYNA INTERN> 84.79289 112.15738 0.00000 40.30199 38.89396 DYNA EXTERN> -175.90507 -1189.99323 0.00000 -147.60925 0.00000 DYNA PRESS> 0.00000 84.67778 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 -999.15175 242.53949 -1241.69124 293.74591 DYNA PROP> 20.39027 -997.51491 249.19106 1.63684 528.95225 DYNA INTERN> 78.69848 117.93479 0.00000 36.76796 38.95629 DYNA EXTERN> -187.41625 -1175.67063 0.00000 -150.96189 0.00000 DYNA PRESS> 0.00000 -352.63483 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 -999.87279 249.76610 -1249.63890 302.49825 DYNA PROP> 19.49458 -997.48376 255.85847 2.38903 366.47154 DYNA INTERN> 69.50763 115.93709 0.00000 40.12896 33.92776 DYNA EXTERN> -166.48146 -1194.78817 0.00000 -147.87069 0.00000 DYNA PRESS> 0.00000 -244.31436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.87279 249.76610 -1249.63890 302.49825 DYNA PROP> 19.49458 -997.19490 255.85847 2.67790 366.47154 DYNA INTERN> 69.50763 115.93709 0.00000 40.12896 33.92776 DYNA EXTERN> -166.48146 -1194.78817 0.00000 -147.87069 0.00000 DYNA PRESS> 0.00000 -244.31436 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 -1000.04581 254.64596 -1254.69177 308.40837 DYNA PROP> 19.92950 -997.53076 260.62692 2.51505 654.56070 DYNA INTERN> 68.04320 110.03927 0.00000 38.12206 36.29761 DYNA EXTERN> -170.91570 -1189.71624 0.00000 -146.56198 0.00000 DYNA PRESS> 0.00000 -436.37380 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 -999.65193 246.78675 -1246.43868 298.88987 DYNA PROP> 20.68302 -997.57964 253.03637 2.07230 364.06789 DYNA INTERN> 76.60248 111.20284 0.00000 37.56145 40.61166 DYNA EXTERN> -197.16930 -1164.75672 0.00000 -150.49109 0.00000 DYNA PRESS> 0.00000 -242.71193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.65193 246.78675 -1246.43868 298.88987 DYNA PROP> 20.68302 -998.34670 253.03637 1.30524 364.06789 DYNA INTERN> 76.60248 111.20284 0.00000 37.56145 40.61166 DYNA EXTERN> -197.16930 -1164.75672 0.00000 -150.49109 0.00000 DYNA PRESS> 0.00000 -242.71193 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 -999.99541 234.12195 -1234.11736 283.55120 DYNA PROP> 19.89525 -997.64255 240.09918 2.35286 525.21512 DYNA INTERN> 74.41126 113.25389 0.00000 50.70703 40.37036 DYNA EXTERN> -185.19143 -1175.03960 0.00000 -152.62886 0.00000 DYNA PRESS> 0.00000 -350.14342 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 -999.56285 245.03269 -1244.59554 296.76548 DYNA PROP> 20.60740 -997.69294 251.50114 1.86991 230.59660 DYNA INTERN> 82.37106 102.49376 0.00000 38.02849 33.11738 DYNA EXTERN> -164.18792 -1186.33509 0.00000 -150.08320 0.00000 DYNA PRESS> 0.00000 -153.73107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.56285 245.03269 -1244.59554 296.76548 DYNA PROP> 20.60740 -997.14976 251.50114 2.41308 230.59660 DYNA INTERN> 82.37106 102.49376 0.00000 38.02849 33.11738 DYNA EXTERN> -164.18792 -1186.33509 0.00000 -150.08320 0.00000 DYNA PRESS> 0.00000 -153.73107 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 -999.31209 244.70492 -1244.01701 296.36852 DYNA PROP> 20.19393 -997.53666 251.21890 1.77543 5.90956 DYNA INTERN> 66.71833 126.33292 0.00000 35.41661 39.21339 DYNA EXTERN> -179.91192 -1182.57126 0.00000 -149.21509 0.00000 DYNA PRESS> 0.00000 -3.93971 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 -999.56293 239.43373 -1238.99666 289.98444 DYNA PROP> 20.52364 -997.49235 245.82585 2.07058 -56.00082 DYNA INTERN> 78.29524 107.77142 0.00000 42.98902 31.43978 DYNA EXTERN> -166.47625 -1186.31578 0.00000 -146.70010 0.00000 DYNA PRESS> 0.00000 37.33388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.56293 239.43373 -1238.99666 289.98444 DYNA PROP> 20.52364 -996.58860 245.82585 2.97433 -56.00082 DYNA INTERN> 78.29524 107.77142 0.00000 42.98902 31.43978 DYNA EXTERN> -166.47625 -1186.31578 0.00000 -146.70010 0.00000 DYNA PRESS> 0.00000 37.33388 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 -999.70099 244.14339 -1243.84438 295.68843 DYNA PROP> 20.75488 -997.55676 250.52250 2.14423 178.71314 DYNA INTERN> 71.93083 111.85313 0.00000 45.53009 35.80856 DYNA EXTERN> -172.56719 -1189.79933 0.00000 -146.60046 0.00000 DYNA PRESS> 0.00000 -119.14209 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 -999.62404 232.64011 -1232.26415 281.75651 DYNA PROP> 20.48159 -997.51712 239.12262 2.10692 243.92211 DYNA INTERN> 78.66561 100.96593 0.00000 50.36138 44.02093 DYNA EXTERN> -163.99425 -1198.92173 0.00000 -143.36202 0.00000 DYNA PRESS> 0.00000 -162.61474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.65775 243.53454 -1243.19229 294.95103 AVER PROP> 20.34734 -997.55734 249.83531 2.10041 246.07735 AVER INTERN> 77.14574 112.35894 0.00000 40.87694 34.73710 AVER EXTERN> -175.64922 -1183.84889 0.00000 -148.81290 0.00000 AVER PRESS> 0.00000 -164.05156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2056.00000 0.34100 8.88248 9.08651 10.75780 FLUC PROP> 0.59400 0.07852 8.68369 0.36379 265.54300 FLUC INTERN> 6.23595 8.17057 0.00000 4.21697 3.74946 FLUC EXTERN> 8.15326 7.56265 0.00000 1.97875 0.00000 FLUC PRESS> 0.00000 177.02867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.85287954E-05 -3.85287954E-05 E AT STEP 0 : -997.53805 -997.53805 CORR. COEFFICIENT : -0.14165533 -0.14165533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62404 232.64011 -1232.26415 281.75651 DYNA PROP> 20.48159 -998.12456 239.12262 1.49948 243.92211 DYNA INTERN> 78.66561 100.96593 0.00000 50.36138 44.02093 DYNA EXTERN> -163.99425 -1198.92173 0.00000 -143.36202 0.00000 DYNA PRESS> 0.00000 -162.61474 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 -999.81594 247.39316 -1247.20910 299.62431 DYNA PROP> 19.68586 -997.60669 253.52679 2.20925 310.20799 DYNA INTERN> 67.54363 108.33822 0.00000 47.60353 36.80043 DYNA EXTERN> -176.70637 -1184.77305 0.00000 -146.01549 0.00000 DYNA PRESS> 0.00000 -206.80533 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 -999.78167 244.20916 -1243.99084 295.76809 DYNA PROP> 20.34440 -997.60175 250.63160 2.17993 669.40217 DYNA INTERN> 78.23095 126.65804 0.00000 41.24764 28.06321 DYNA EXTERN> -183.79964 -1188.32802 0.00000 -146.06302 0.00000 DYNA PRESS> 0.00000 -446.26811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.78167 244.20916 -1243.99084 295.76809 DYNA PROP> 20.34440 -996.90834 250.63160 2.87333 669.40217 DYNA INTERN> 78.23095 126.65804 0.00000 41.24764 28.06321 DYNA EXTERN> -183.79964 -1188.32802 0.00000 -146.06302 0.00000 DYNA PRESS> 0.00000 -446.26811 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 -999.75966 243.68263 -1243.44229 295.13039 DYNA PROP> 20.65053 -997.52564 250.11478 2.23402 209.16076 DYNA INTERN> 77.55507 116.44534 0.00000 36.19453 38.44148 DYNA EXTERN> -175.78236 -1191.27632 0.00000 -145.02003 0.00000 DYNA PRESS> 0.00000 -139.44051 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 -999.03731 231.17224 -1230.20956 279.97874 DYNA PROP> 20.98963 -997.58911 238.37382 1.44820 -355.44155 DYNA INTERN> 74.49438 114.04984 0.00000 32.99987 34.06090 DYNA EXTERN> -168.37079 -1174.53786 0.00000 -142.90590 0.00000 DYNA PRESS> 0.00000 236.96103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.03731 231.17224 -1230.20956 279.97874 DYNA PROP> 20.98963 -997.43354 238.37382 1.60377 -355.44155 DYNA INTERN> 74.49438 114.04984 0.00000 32.99987 34.06090 DYNA EXTERN> -168.37079 -1174.53786 0.00000 -142.90590 0.00000 DYNA PRESS> 0.00000 236.96103 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 -999.57298 239.18378 -1238.75676 289.68172 DYNA PROP> 20.84938 -997.62705 246.10008 1.94593 274.61611 DYNA INTERN> 86.58474 119.59803 0.00000 43.17701 26.98645 DYNA EXTERN> -186.23741 -1180.40539 0.00000 -148.46020 0.00000 DYNA PRESS> 0.00000 -183.07741 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 -1000.64021 252.71800 -1253.35821 306.07336 DYNA PROP> 19.95339 -997.50407 258.75524 3.13614 270.59710 DYNA INTERN> 69.69342 115.61943 0.00000 34.60355 36.76295 DYNA EXTERN> -183.09115 -1179.73340 0.00000 -147.21301 0.00000 DYNA PRESS> 0.00000 -180.39807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64021 252.71800 -1253.35821 306.07336 DYNA PROP> 19.95339 -996.37247 258.75524 4.26774 270.59710 DYNA INTERN> 69.69342 115.61943 0.00000 34.60355 36.76295 DYNA EXTERN> -183.09115 -1179.73340 0.00000 -147.21301 0.00000 DYNA PRESS> 0.00000 -180.39807 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 -1000.04984 239.02237 -1239.07222 289.48623 DYNA PROP> 20.84800 -997.65487 245.70398 2.39497 195.43694 DYNA INTERN> 75.71003 114.94189 0.00000 39.66102 32.46483 DYNA EXTERN> -168.01343 -1185.84542 0.00000 -147.99114 0.00000 DYNA PRESS> 0.00000 -130.29129 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 -999.89595 234.40032 -1234.29627 283.88834 DYNA PROP> 20.96445 -997.66377 241.13045 2.23219 536.92682 DYNA INTERN> 78.49888 124.09394 0.00000 45.58432 32.40481 DYNA EXTERN> -180.42740 -1185.52798 0.00000 -148.92284 0.00000 DYNA PRESS> 0.00000 -357.95121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.89595 234.40032 -1234.29627 283.88834 DYNA PROP> 20.96445 -998.17194 241.13045 1.72401 536.92682 DYNA INTERN> 78.49888 124.09394 0.00000 45.58432 32.40481 DYNA EXTERN> -180.42740 -1185.52798 0.00000 -148.92284 0.00000 DYNA PRESS> 0.00000 -357.95121 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 -999.31446 242.39634 -1241.71080 293.57254 DYNA PROP> 21.72270 -997.68031 249.61085 1.63415 247.83636 DYNA INTERN> 85.18885 112.04486 0.00000 36.91875 35.22422 DYNA EXTERN> -173.27689 -1190.57660 0.00000 -147.23399 0.00000 DYNA PRESS> 0.00000 -165.22424 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 -999.89151 243.64867 -1243.54018 295.08926 DYNA PROP> 20.87449 -997.56074 250.10132 2.33077 416.65237 DYNA INTERN> 86.92640 112.81735 0.00000 40.39707 27.79103 DYNA EXTERN> -186.28329 -1175.52726 0.00000 -149.66148 0.00000 DYNA PRESS> 0.00000 -277.76825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.79213 242.94956 -1242.74169 294.24255 AVER PROP> 20.67162 -997.59903 249.52820 2.19310 248.72316 AVER INTERN> 78.70489 111.13018 0.00000 40.23623 34.34170 AVER EXTERN> -176.97201 -1183.46644 0.00000 -146.71624 0.00000 AVER PRESS> 0.00000 -165.81544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2058.00000 0.33220 8.10622 8.29911 9.81766 FLUC PROP> 0.58152 0.05507 7.89344 0.35221 254.93437 FLUC INTERN> 5.90726 6.64704 0.00000 4.42142 4.29978 FLUC EXTERN> 7.13435 5.65974 0.00000 1.65245 0.00000 FLUC PRESS> 0.00000 169.95625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.27741970E-05 -9.27741970E-05 E AT STEP 0 : -997.55259 -997.55259 CORR. COEFFICIENT : -0.48635376 -0.48635376 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.89151 243.64867 -1243.54018 295.08926 DYNA PROP> 20.87449 -998.03305 250.10132 1.85846 416.65237 DYNA INTERN> 86.92640 112.81735 0.00000 40.39707 27.79103 DYNA EXTERN> -186.28329 -1175.52726 0.00000 -149.66148 0.00000 DYNA PRESS> 0.00000 -277.76825 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 -999.95570 250.70008 -1250.65578 303.62941 DYNA PROP> 20.94828 -997.50893 257.30466 2.44677 678.81547 DYNA INTERN> 78.74786 97.54906 0.00000 37.91145 37.98580 DYNA EXTERN> -179.22642 -1171.90051 0.00000 -151.72301 0.00000 DYNA PRESS> 0.00000 -452.54365 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 -999.88419 241.10052 -1240.98471 292.00313 DYNA PROP> 20.87610 -997.40881 247.88285 2.47538 -99.08330 DYNA INTERN> 77.08117 106.63580 0.00000 42.40786 33.76546 DYNA EXTERN> -168.59528 -1182.60286 0.00000 -149.67684 0.00000 DYNA PRESS> 0.00000 66.05553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.88419 241.10052 -1240.98471 292.00313 DYNA PROP> 20.87610 -997.66991 247.88285 2.21428 -99.08330 DYNA INTERN> 77.08117 106.63580 0.00000 42.40786 33.76546 DYNA EXTERN> -168.59528 -1182.60286 0.00000 -149.67684 0.00000 DYNA PRESS> 0.00000 66.05553 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 -1000.15684 253.89999 -1254.05683 307.50491 DYNA PROP> 20.22342 -997.35101 260.47914 2.80583 -557.80917 DYNA INTERN> 78.29823 105.81954 0.00000 35.89168 32.72235 DYNA EXTERN> -169.04423 -1189.96415 0.00000 -147.78025 0.00000 DYNA PRESS> 0.00000 371.87278 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 -999.49711 235.89075 -1235.38786 285.69344 DYNA PROP> 21.90434 -997.57551 243.40258 1.92161 702.55930 DYNA INTERN> 90.89804 115.71881 0.00000 35.44941 38.86837 DYNA EXTERN> -186.74374 -1175.92354 0.00000 -153.65520 0.00000 DYNA PRESS> 0.00000 -468.37287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.49711 235.89075 -1235.38786 285.69344 DYNA PROP> 21.90434 -997.19637 243.40258 2.30074 702.55930 DYNA INTERN> 90.89804 115.71881 0.00000 35.44941 38.86837 DYNA EXTERN> -186.74374 -1175.92354 0.00000 -153.65520 0.00000 DYNA PRESS> 0.00000 -468.37287 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 -999.95340 236.52086 -1236.47426 286.45659 DYNA PROP> 21.40984 -997.65607 243.64835 2.29733 105.87303 DYNA INTERN> 77.05343 117.93471 0.00000 34.52944 31.68884 DYNA EXTERN> -170.52470 -1172.24737 0.00000 -154.90861 0.00000 DYNA PRESS> 0.00000 -70.58202 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 -1000.11998 240.73539 -1240.85537 291.56091 DYNA PROP> 21.07601 -997.48043 247.73019 2.63955 137.68247 DYNA INTERN> 73.68836 121.41312 0.00000 41.23133 37.10230 DYNA EXTERN> -176.87279 -1186.45730 0.00000 -150.96039 0.00000 DYNA PRESS> 0.00000 -91.78831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.11998 240.73539 -1240.85537 291.56091 DYNA PROP> 21.07601 -997.57166 247.73019 2.54832 137.68247 DYNA INTERN> 73.68836 121.41312 0.00000 41.23133 37.10230 DYNA EXTERN> -176.87279 -1186.45730 0.00000 -150.96039 0.00000 DYNA PRESS> 0.00000 -91.78831 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 -999.64033 244.73087 -1244.37120 296.39995 DYNA PROP> 21.77166 -997.49876 251.94005 2.14157 294.85112 DYNA INTERN> 78.78808 108.80606 0.00000 37.54572 33.56553 DYNA EXTERN> -174.81138 -1180.07745 0.00000 -148.18776 0.00000 DYNA PRESS> 0.00000 -196.56741 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 -999.99575 245.87997 -1245.87572 297.79165 DYNA PROP> 21.05873 -997.35679 252.69817 2.63896 479.18488 DYNA INTERN> 83.62783 117.15650 0.00000 33.31585 28.94675 DYNA EXTERN> -187.75071 -1174.51695 0.00000 -146.65500 0.00000 DYNA PRESS> 0.00000 -319.45659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03904 OLD TEMPERATURE - 297.7916 NEW TEMPERATURE - 321.4980 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.4929291 VELOCITY : 1.08432467E-14 2.57310883E-14 3.19898618E-03 ANGULAR MOMENTUM : 121.25899 171.82076 4.79105791E-11 KINETIC ENERGY : 1.79964787E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.52630 265.34942 -1245.87572 321.37161 DYNA PROP> 21.05873 -978.24979 272.17414 2.27651 481.86918 DYNA INTERN> 83.62783 117.15650 0.00000 33.31585 28.94675 DYNA EXTERN> -187.75071 -1174.51695 0.00000 -146.65500 0.00000 DYNA PRESS> 0.00000 -321.24612 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 -979.48712 245.95730 -1225.44442 297.88531 DYNA PROP> 22.04921 -977.45620 253.84031 2.03092 99.73731 DYNA INTERN> 85.29023 131.14705 0.00000 36.96743 29.66993 DYNA EXTERN> -156.46308 -1208.88451 0.00000 -143.17147 0.00000 DYNA PRESS> 0.00000 -66.49154 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 -980.47272 264.08097 -1244.55369 319.83535 DYNA PROP> 20.78632 -977.47121 270.97471 3.00151 466.66909 DYNA INTERN> 75.97030 114.32803 0.00000 38.55914 39.33591 DYNA EXTERN> -176.78278 -1188.33299 0.00000 -147.63131 0.00000 DYNA PRESS> 0.00000 -311.11273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.85279 242.85905 -1238.71184 294.13293 AVER PROP> 21.27112 -993.49595 249.92826 2.35685 244.46842 AVER INTERN> 80.93556 113.16447 0.00000 38.82641 35.32731 AVER EXTERN> -175.01464 -1182.51991 0.00000 -149.43105 0.00000 AVER PRESS> 0.00000 -162.97895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2060.00000 7.97122 8.96825 9.47350 10.86168 FLUC PROP> 0.63563 8.01605 8.80206 0.38236 271.23128 FLUC INTERN> 6.40029 7.72789 0.00000 4.37202 4.17990 FLUC EXTERN> 8.39616 8.46237 0.00000 3.54274 0.00000 FLUC PRESS> 0.00000 180.82086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92415629E-02 1.92415629E-02 E AT STEP 0 : -1003.1264 -1003.1264 CORR. COEFFICIENT : 0.69292953 0.69292953 VELOCITIES HAVE BEEN SCALED - 0.99021 OLD TEMPERATURE - 319.8354 NEW TEMPERATURE - 313.6008 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.4992159 VELOCITY : 3.46955990E-15 -1.15677460E-14 -1.94703375E-03 ANGULAR MOMENTUM : -6.6128864 -42.014800 1.51812577E-10 KINETIC ENERGY : 6.66668244E-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> 1030000 2060.00000 -985.63163 258.92206 -1244.55369 313.58726 DYNA PROP> 20.78632 -983.33105 265.81351 2.30059 465.95239 DYNA INTERN> 75.97030 114.32803 0.00000 38.55914 39.33591 DYNA EXTERN> -176.78278 -1188.33299 0.00000 -147.63131 0.00000 DYNA PRESS> 0.00000 -310.63493 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 -985.57590 253.40494 -1238.98085 306.90534 DYNA PROP> 21.23970 -982.81481 260.39805 2.76110 232.56859 DYNA INTERN> 77.17308 114.80511 0.00000 35.29844 43.81474 DYNA EXTERN> -182.23915 -1181.81044 0.00000 -146.02262 0.00000 DYNA PRESS> 0.00000 -155.04573 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 -984.77903 231.45764 -1216.23667 280.32439 DYNA PROP> 22.68059 -982.92493 239.34539 1.85409 -103.95154 DYNA INTERN> 85.95422 117.27558 0.00000 41.79144 38.91152 DYNA EXTERN> -183.57208 -1167.64979 0.00000 -148.94754 0.00000 DYNA PRESS> 0.00000 69.30102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030200 2060.40000 -984.77903 231.45764 -1216.23667 280.32439 DYNA PROP> 22.68059 -982.75272 239.34539 2.02631 -103.95154 DYNA INTERN> 85.95422 117.27558 0.00000 41.79144 38.91152 DYNA EXTERN> -183.57208 -1167.64979 0.00000 -148.94754 0.00000 DYNA PRESS> 0.00000 69.30102 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 -985.32731 256.57234 -1241.89965 310.74146 DYNA PROP> 21.71328 -982.97593 263.99572 2.35138 169.76141 DYNA INTERN> 82.79705 128.48565 0.00000 32.22495 33.64510 DYNA EXTERN> -182.71897 -1186.40907 0.00000 -149.92436 0.00000 DYNA PRESS> 0.00000 -113.17427 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 -985.69141 244.82839 -1230.51980 296.51805 DYNA PROP> 20.80218 -982.81369 251.81149 2.87772 185.05692 DYNA INTERN> 78.06839 112.40970 0.00000 47.72493 45.84893 DYNA EXTERN> -179.92300 -1184.40360 0.00000 -150.24514 0.00000 DYNA PRESS> 0.00000 -123.37128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.69141 244.82839 -1230.51980 296.51805 DYNA PROP> 20.80218 -983.69479 251.81149 1.99662 185.05692 DYNA INTERN> 78.06839 112.40970 0.00000 47.72493 45.84893 DYNA EXTERN> -179.92300 -1184.40360 0.00000 -150.24514 0.00000 DYNA PRESS> 0.00000 -123.37128 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 -985.32741 239.75986 -1225.08727 290.37942 DYNA PROP> 21.59683 -982.76353 247.12007 2.56388 -302.04430 DYNA INTERN> 76.73228 120.05063 0.00000 45.70872 38.72956 DYNA EXTERN> -183.52393 -1170.02417 0.00000 -152.76037 0.00000 DYNA PRESS> 0.00000 201.36287 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 -984.82566 237.25863 -1222.08429 287.35012 DYNA PROP> 22.01231 -982.68409 244.76146 2.14157 580.63336 DYNA INTERN> 95.02515 109.51938 0.00000 44.72949 40.44503 DYNA EXTERN> -185.31912 -1177.37063 0.00000 -149.11358 0.00000 DYNA PRESS> 0.00000 -387.08891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.82566 237.25863 -1222.08429 287.35012 DYNA PROP> 22.01231 -982.85389 244.76146 1.97177 580.63336 DYNA INTERN> 95.02515 109.51938 0.00000 44.72949 40.44503 DYNA EXTERN> -185.31912 -1177.37063 0.00000 -149.11358 0.00000 DYNA PRESS> 0.00000 -387.08891 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 -984.94556 242.36843 -1227.31400 293.53873 DYNA PROP> 21.75635 -982.65729 249.66108 2.28827 211.02498 DYNA INTERN> 83.16045 120.44138 0.00000 38.73305 40.75349 DYNA EXTERN> -196.98962 -1164.89110 0.00000 -148.52165 0.00000 DYNA PRESS> 0.00000 -140.68332 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 -984.59110 234.04083 -1218.63193 283.45296 DYNA PROP> 22.50298 -982.75797 241.67554 1.83313 245.56271 DYNA INTERN> 86.95145 110.13105 0.00000 40.95218 48.35352 DYNA EXTERN> -165.67526 -1192.36271 0.00000 -146.98217 0.00000 DYNA PRESS> 0.00000 -163.70847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -984.59110 234.04083 -1218.63193 283.45296 DYNA PROP> 22.50298 -983.97317 241.67554 0.61793 245.56271 DYNA INTERN> 86.95145 110.13105 0.00000 40.95218 48.35352 DYNA EXTERN> -165.67526 -1192.36271 0.00000 -146.98217 0.00000 DYNA PRESS> 0.00000 -163.70847 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 -985.62967 252.42286 -1238.05253 305.71592 DYNA PROP> 20.39250 -982.73184 259.15690 2.89783 56.75623 DYNA INTERN> 75.34265 125.51813 0.00000 34.58899 28.97792 DYNA EXTERN> -182.75573 -1173.90826 0.00000 -145.81623 0.00000 DYNA PRESS> 0.00000 -37.83749 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 -984.99207 244.22717 -1229.21924 295.78989 DYNA PROP> 21.62147 -982.90898 251.54230 2.08310 14.53149 DYNA INTERN> 72.16518 122.88571 0.00000 44.07476 36.00098 DYNA EXTERN> -183.25316 -1176.40369 0.00000 -144.68902 0.00000 DYNA PRESS> 0.00000 -9.68766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.21300 247.56921 -1232.78222 299.83753 AVER PROP> 21.68411 -982.79252 254.83393 2.42048 253.20679 AVER INTERN> 82.33629 113.86904 0.00000 41.55937 38.74568 AVER EXTERN> -182.36922 -1178.45418 0.00000 -148.46921 0.00000 AVER PRESS> 0.00000 -168.80453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2062.00000 0.36935 8.68786 8.88589 10.52209 FLUC PROP> 0.58711 0.10181 8.44774 0.38235 237.58506 FLUC INTERN> 6.11972 6.79973 0.00000 4.26362 4.77005 FLUC EXTERN> 6.66388 7.08429 0.00000 2.38434 0.00000 FLUC PRESS> 0.00000 158.39004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63695067E-04 1.63695067E-04 E AT STEP 0 : -982.87445 -982.87445 CORR. COEFFICIENT : 0.46413500 0.46413500 VELOCITIES HAVE BEEN SCALED - 0.99043 OLD TEMPERATURE - 295.7899 NEW TEMPERATURE - 290.1581 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.0269831 VELOCITY : 1.61656901E-14 -2.20976069E-14 -1.46912169E-02 ANGULAR MOMENTUM : -302.04927 -229.01861 6.43353557E-10 KINETIC ENERGY : 0.37955818 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.30989 238.90935 -1229.21924 289.34935 DYNA PROP> 21.62147 -987.87139 246.22372 2.43849 14.08953 DYNA INTERN> 72.16518 122.88571 0.00000 44.07476 36.00098 DYNA EXTERN> -183.25316 -1176.40369 0.00000 -144.68902 0.00000 DYNA PRESS> 0.00000 -9.39302 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 -990.08344 232.51749 -1222.60092 281.60800 DYNA PROP> 22.23004 -988.40579 240.09772 1.67764 448.34615 DYNA INTERN> 97.18417 117.02848 0.00000 50.44178 31.56216 DYNA EXTERN> -184.18742 -1183.66308 0.00000 -150.96702 0.00000 DYNA PRESS> 0.00000 -298.89743 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 -990.83800 247.66305 -1238.50106 299.95118 DYNA PROP> 20.59150 -988.39636 254.57362 2.44165 283.76711 DYNA INTERN> 72.16958 116.67243 0.00000 50.83471 37.29831 DYNA EXTERN> -175.97264 -1188.83538 0.00000 -150.66808 0.00000 DYNA PRESS> 0.00000 -189.17808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.83800 247.66305 -1238.50106 299.95118 DYNA PROP> 20.59150 -990.95089 254.57362 -0.11288 283.76711 DYNA INTERN> 72.16958 116.67243 0.00000 50.83471 37.29831 DYNA EXTERN> -175.97264 -1188.83538 0.00000 -150.66808 0.00000 DYNA PRESS> 0.00000 -189.17808 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 -990.48819 237.82821 -1228.31640 288.03995 DYNA PROP> 21.54408 -988.29117 244.84818 2.19703 36.23195 DYNA INTERN> 80.35912 111.84959 0.00000 41.50779 48.99537 DYNA EXTERN> -180.98030 -1179.92266 0.00000 -150.12532 0.00000 DYNA PRESS> 0.00000 -24.15463 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 -989.79211 227.74021 -1217.53232 275.82212 DYNA PROP> 21.89639 -988.25902 235.33423 1.53309 -69.10561 DYNA INTERN> 81.01763 110.99629 0.00000 41.72647 40.71896 DYNA EXTERN> -164.44047 -1179.58942 0.00000 -147.96179 0.00000 DYNA PRESS> 0.00000 46.07041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -989.79211 227.74021 -1217.53232 275.82212 DYNA PROP> 21.89639 -986.98546 235.33423 2.80664 -69.10561 DYNA INTERN> 81.01763 110.99629 0.00000 41.72647 40.71896 DYNA EXTERN> -164.44047 -1179.58942 0.00000 -147.96179 0.00000 DYNA PRESS> 0.00000 46.07041 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 -990.39505 237.86668 -1228.26173 288.08655 DYNA PROP> 20.63134 -988.17298 244.64229 2.22207 340.60791 DYNA INTERN> 74.78658 118.05970 0.00000 37.71854 48.84485 DYNA EXTERN> -179.04084 -1180.21534 0.00000 -148.41522 0.00000 DYNA PRESS> 0.00000 -227.07194 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 -990.27552 238.36424 -1228.63975 288.68915 DYNA PROP> 21.87257 -988.29913 245.49934 1.97639 29.22964 DYNA INTERN> 76.91200 116.19349 0.00000 51.28684 35.09655 DYNA EXTERN> -177.63908 -1179.95262 0.00000 -150.53692 0.00000 DYNA PRESS> 0.00000 -19.48642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.27552 238.36424 -1228.63975 288.68915 DYNA PROP> 21.87257 -991.71016 245.49934 -1.43464 29.22964 DYNA INTERN> 76.91200 116.19349 0.00000 51.28684 35.09655 DYNA EXTERN> -177.63908 -1179.95262 0.00000 -150.53692 0.00000 DYNA PRESS> 0.00000 -19.48642 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 -990.17886 240.68370 -1230.86256 291.49831 DYNA PROP> 21.57289 -988.21071 248.31585 1.96815 270.32868 DYNA INTERN> 77.41267 116.53710 0.00000 37.64327 33.95951 DYNA EXTERN> -152.42873 -1194.40372 0.00000 -149.58267 0.00000 DYNA PRESS> 0.00000 -180.21912 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 -990.74973 243.88771 -1234.63744 295.37877 DYNA PROP> 21.30340 -988.31073 250.85890 2.43900 695.58841 DYNA INTERN> 80.33176 105.81507 0.00000 46.05424 42.60887 DYNA EXTERN> -178.63374 -1177.97983 0.00000 -152.83381 0.00000 DYNA PRESS> 0.00000 -463.72561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031800 2063.60000 -990.74973 243.88771 -1234.63744 295.37877 DYNA PROP> 21.30340 -986.83022 250.85890 3.91951 695.58841 DYNA INTERN> 80.33176 105.81507 0.00000 46.05424 42.60887 DYNA EXTERN> -178.63374 -1177.97983 0.00000 -152.83381 0.00000 DYNA PRESS> 0.00000 -463.72561 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 -989.88323 235.70334 -1225.58658 285.46647 DYNA PROP> 22.42951 -988.43524 243.54061 1.44799 201.47696 DYNA INTERN> 85.12732 120.05629 0.00000 39.89228 47.03641 DYNA EXTERN> -182.88014 -1184.82742 0.00000 -149.99132 0.00000 DYNA PRESS> 0.00000 -134.31798 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 -990.30539 233.33741 -1223.64280 282.60102 DYNA PROP> 22.22116 -988.32445 240.86343 1.98094 312.99501 DYNA INTERN> 89.43599 104.40946 0.00000 47.88131 40.14192 DYNA EXTERN> -170.41821 -1183.17262 0.00000 -151.92064 0.00000 DYNA PRESS> 0.00000 -208.66334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -990.59589 243.18334 -1233.77923 294.52569 AVER PROP> 21.20256 -988.26812 250.16677 2.32777 257.41545 AVER INTERN> 79.93820 112.37857 0.00000 43.81638 38.09203 AVER EXTERN> -176.00219 -1182.19689 0.00000 -149.80533 0.00000 AVER PRESS> 0.00000 -171.61030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2064.00000 0.37691 8.26617 8.51156 10.01137 FLUC PROP> 0.59937 0.07413 8.04783 0.40043 251.08866 FLUC INTERN> 6.13402 6.52203 0.00000 5.08113 4.51160 FLUC EXTERN> 7.16512 6.31154 0.00000 1.44801 0.00000 FLUC PRESS> 0.00000 167.39244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.44950156E-06 8.44950156E-06 E AT STEP 0 : -988.27235 -988.27235 CORR. COEFFICIENT : 3.29030163E-02 3.29030163E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.30539 233.33741 -1223.64280 282.60102 DYNA PROP> 22.22116 -988.50977 240.86343 1.79562 312.99501 DYNA INTERN> 89.43599 104.40946 0.00000 47.88131 40.14192 DYNA EXTERN> -170.41821 -1183.17262 0.00000 -151.92064 0.00000 DYNA PRESS> 0.00000 -208.66334 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 -989.82578 238.70507 -1228.53085 289.10194 DYNA PROP> 21.94755 -988.28163 246.40231 1.54415 347.56778 DYNA INTERN> 80.48362 123.81792 0.00000 33.22680 42.11441 DYNA EXTERN> -173.18812 -1183.42567 0.00000 -151.55981 0.00000 DYNA PRESS> 0.00000 -231.71185 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 -990.29484 243.55646 -1233.85130 294.97758 DYNA PROP> 21.51695 -988.17796 250.67663 2.11688 207.27360 DYNA INTERN> 78.81948 110.59185 0.00000 47.17354 35.12027 DYNA EXTERN> -168.51835 -1188.90489 0.00000 -148.13321 0.00000 DYNA PRESS> 0.00000 -138.18240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.29484 243.55646 -1233.85130 294.97758 DYNA PROP> 21.51695 -986.95945 250.67663 3.33539 207.27360 DYNA INTERN> 78.81948 110.59185 0.00000 47.17354 35.12027 DYNA EXTERN> -168.51835 -1188.90489 0.00000 -148.13321 0.00000 DYNA PRESS> 0.00000 -138.18240 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 -990.17021 244.96257 -1235.13278 296.68056 DYNA PROP> 21.69144 -988.05909 251.99306 2.11112 -247.22550 DYNA INTERN> 81.40590 114.36796 0.00000 39.26805 40.94814 DYNA EXTERN> -181.62897 -1185.79357 0.00000 -143.70029 0.00000 DYNA PRESS> 0.00000 164.81700 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 -990.43210 247.60694 -1238.03904 299.88323 DYNA PROP> 20.28463 -988.04107 254.35188 2.39103 444.64284 DYNA INTERN> 69.02239 113.93658 0.00000 51.54504 37.32986 DYNA EXTERN> -178.41790 -1187.48094 0.00000 -143.97407 0.00000 DYNA PRESS> 0.00000 -296.42856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.43210 247.60694 -1238.03904 299.88323 DYNA PROP> 20.28463 -988.35009 254.35188 2.08201 444.64284 DYNA INTERN> 69.02239 113.93658 0.00000 51.54504 37.32986 DYNA EXTERN> -178.41790 -1187.48094 0.00000 -143.97407 0.00000 DYNA PRESS> 0.00000 -296.42856 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 -989.76274 246.79329 -1236.55603 298.89780 DYNA PROP> 21.66783 -988.16390 254.12878 1.59884 288.97908 DYNA INTERN> 81.83843 104.57133 0.00000 38.07049 38.41805 DYNA EXTERN> -182.19868 -1171.39988 0.00000 -145.85578 0.00000 DYNA PRESS> 0.00000 -192.65272 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 -990.99765 242.27350 -1233.27114 293.42375 DYNA PROP> 20.27083 -988.20052 248.69904 2.79712 423.14227 DYNA INTERN> 78.80751 102.74192 0.00000 47.71522 36.68273 DYNA EXTERN> -176.77390 -1170.72611 0.00000 -151.71852 0.00000 DYNA PRESS> 0.00000 -282.09484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.99765 242.27350 -1233.27114 293.42375 DYNA PROP> 20.27083 -985.63745 248.69904 5.36019 423.14227 DYNA INTERN> 78.80751 102.74192 0.00000 47.71522 36.68273 DYNA EXTERN> -176.77390 -1170.72611 0.00000 -151.71852 0.00000 DYNA PRESS> 0.00000 -282.09484 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 -990.89344 239.78162 -1230.67506 290.40578 DYNA PROP> 20.19940 -988.24398 246.30246 2.64946 343.24480 DYNA INTERN> 80.27800 114.54666 0.00000 35.92311 42.40208 DYNA EXTERN> -173.26402 -1176.83780 0.00000 -153.72310 0.00000 DYNA PRESS> 0.00000 -228.82987 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 -990.17995 243.75895 -1233.93890 295.22282 DYNA PROP> 20.37802 -988.24883 250.92790 1.93113 287.36092 DYNA INTERN> 68.17383 122.16422 0.00000 34.42510 40.94457 DYNA EXTERN> -176.76818 -1169.67105 0.00000 -153.20739 0.00000 DYNA PRESS> 0.00000 -191.57395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03802 OLD TEMPERATURE - 295.2228 NEW TEMPERATURE - 318.1010 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.6731777 VELOCITY : 7.23691198E-15 -4.16014484E-14 -7.44543639E-03 ANGULAR MOMENTUM : 182.16605 -51.285175 1.13047236E-10 KINETIC ENERGY : 9.74861959E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -971.50536 262.43354 -1233.93890 317.84010 DYNA PROP> 20.37802 -969.11637 269.60915 2.38900 289.97147 DYNA INTERN> 68.17383 122.16422 0.00000 34.42510 40.94457 DYNA EXTERN> -176.76818 -1169.67105 0.00000 -153.20739 0.00000 DYNA PRESS> 0.00000 -193.31431 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 -971.02638 246.98557 -1218.01195 299.13066 DYNA PROP> 21.62516 -969.21651 254.48556 1.80987 346.57345 DYNA INTERN> 88.31118 126.24264 0.00000 45.37881 33.95264 DYNA EXTERN> -190.49087 -1168.04954 0.00000 -153.35681 0.00000 DYNA PRESS> 0.00000 -231.04897 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 -971.87643 267.08701 -1238.96344 323.47604 DYNA PROP> 20.44701 -969.05934 273.71691 2.81709 162.67972 DYNA INTERN> 73.30666 124.62756 0.00000 38.32114 35.40596 DYNA EXTERN> -179.26497 -1182.81635 0.00000 -148.54345 0.00000 DYNA PRESS> 0.00000 -108.45315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -986.69050 246.57753 -1233.26803 298.63648 AVER PROP> 20.92838 -984.38343 253.49561 2.30706 254.56729 AVER INTERN> 77.85085 114.14705 0.00000 41.84702 37.57606 AVER EXTERN> -176.38743 -1178.70497 0.00000 -149.59661 0.00000 AVER PRESS> 0.00000 -169.71153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2066.00000 7.58706 10.64643 10.01703 12.89417 FLUC PROP> 0.64268 7.59456 10.49140 0.43274 251.77368 FLUC INTERN> 6.15243 7.35449 0.00000 5.50864 4.26707 FLUC EXTERN> 7.40902 8.78845 0.00000 3.47978 0.00000 FLUC PRESS> 0.00000 167.84912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.81928366E-02 1.81928366E-02 E AT STEP 0 : -993.48895 -993.48895 CORR. COEFFICIENT : 0.69152386 0.69152386 VELOCITIES HAVE BEEN SCALED - 0.96546 OLD TEMPERATURE - 323.4760 NEW TEMPERATURE - 301.5176 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.6936142 VELOCITY : 9.56943856E-15 -4.19219680E-15 -4.79568454E-03 ANGULAR MOMENTUM : 16.449259 -71.926933 5.36268290E-11 KINETIC ENERGY : 4.04449239E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -990.06485 248.89859 -1238.96344 301.44758 DYNA PROP> 20.44701 -987.85572 255.52153 2.20913 159.97258 DYNA INTERN> 73.30666 124.62756 0.00000 38.32114 35.40596 DYNA EXTERN> -179.26497 -1182.81635 0.00000 -148.54345 0.00000 DYNA PRESS> 0.00000 -106.64838 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 -990.02708 254.29540 -1244.32249 307.98380 DYNA PROP> 20.73760 -987.56674 261.06963 2.46034 39.02065 DYNA INTERN> 81.90389 108.60642 0.00000 44.71738 29.95857 DYNA EXTERN> -183.59640 -1179.70307 0.00000 -146.20927 0.00000 DYNA PRESS> 0.00000 -26.01377 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 -989.64946 257.72708 -1247.37654 312.13999 DYNA PROP> 20.77653 -987.55944 264.75426 2.09002 115.16131 DYNA INTERN> 73.65919 120.75649 0.00000 39.08759 34.37096 DYNA EXTERN> -176.53892 -1194.92465 0.00000 -143.78719 0.00000 DYNA PRESS> 0.00000 -76.77421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99142 OLD TEMPERATURE - 312.1400 NEW TEMPERATURE - 306.8081 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.7121183 VELOCITY : -8.55232389E-15 1.93309237E-16 -4.00764097E-03 ANGULAR MOMENTUM : 56.161584 -21.625752 6.39302773E-11 KINETIC ENERGY : 2.82449248E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.09285 253.28368 -1247.37654 306.75848 DYNA PROP> 20.77653 -991.75253 260.31008 2.34032 114.70943 DYNA INTERN> 73.65919 120.75649 0.00000 39.08759 34.37096 DYNA EXTERN> -176.53892 -1194.92465 0.00000 -143.78719 0.00000 DYNA PRESS> 0.00000 -76.47296 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 -994.69819 255.09120 -1249.78939 308.94760 DYNA PROP> 20.33627 -992.02844 261.68224 2.66975 390.99837 DYNA INTERN> 74.54577 121.50471 0.00000 40.51612 35.91886 DYNA EXTERN> -191.31080 -1185.23703 0.00000 -145.72703 0.00000 DYNA PRESS> 0.00000 -260.66558 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 -994.69518 254.34414 -1249.03931 308.04282 DYNA PROP> 20.98778 -992.08734 261.02291 2.60784 636.78482 DYNA INTERN> 81.97065 100.63130 0.00000 38.29540 34.14246 DYNA EXTERN> -183.07668 -1174.06209 0.00000 -146.94035 0.00000 DYNA PRESS> 0.00000 -424.52321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.69518 254.34414 -1249.03931 308.04282 DYNA PROP> 20.98778 -993.20553 261.02291 1.48964 636.78482 DYNA INTERN> 81.97065 100.63130 0.00000 38.29540 34.14246 DYNA EXTERN> -183.07668 -1174.06209 0.00000 -146.94035 0.00000 DYNA PRESS> 0.00000 -424.52321 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 -994.24635 238.90209 -1233.14843 289.34055 DYNA PROP> 21.79448 -992.21451 246.26729 2.03183 262.58239 DYNA INTERN> 90.88161 109.00658 0.00000 51.77563 33.89258 DYNA EXTERN> -178.39973 -1189.02626 0.00000 -151.27884 0.00000 DYNA PRESS> 0.00000 -175.05492 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 -994.31020 246.13948 -1240.44968 298.10595 DYNA PROP> 21.20776 -992.19710 253.28576 2.11310 42.83849 DYNA INTERN> 75.30573 116.84429 0.00000 30.91653 35.51545 DYNA EXTERN> -181.11796 -1164.10844 0.00000 -153.80529 0.00000 DYNA PRESS> 0.00000 -28.55900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.31020 246.13948 -1240.44968 298.10595 DYNA PROP> 21.20776 -992.05164 253.28576 2.25856 42.83849 DYNA INTERN> 75.30573 116.84429 0.00000 30.91653 35.51545 DYNA EXTERN> -181.11796 -1164.10844 0.00000 -153.80529 0.00000 DYNA PRESS> 0.00000 -28.55900 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 -994.80583 255.76038 -1250.56622 309.75808 DYNA PROP> 21.05013 -992.26369 262.63076 2.54214 269.53385 DYNA INTERN> 72.33857 117.61761 0.00000 37.14315 30.58993 DYNA EXTERN> -183.50685 -1167.76051 0.00000 -156.98812 0.00000 DYNA PRESS> 0.00000 -179.68923 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 -994.48683 249.43615 -1243.92298 302.09863 DYNA PROP> 20.78509 -992.12944 256.39249 2.35739 -323.98223 DYNA INTERN> 78.02133 105.25550 0.00000 36.24021 31.56858 DYNA EXTERN> -164.15382 -1179.79167 0.00000 -151.06311 0.00000 DYNA PRESS> 0.00000 215.98816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.48683 249.43615 -1243.92298 302.09863 DYNA PROP> 20.78509 -991.57768 256.39249 2.90915 -323.98223 DYNA INTERN> 78.02133 105.25550 0.00000 36.24021 31.56858 DYNA EXTERN> -164.15382 -1179.79167 0.00000 -151.06311 0.00000 DYNA PRESS> 0.00000 215.98816 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 -994.19595 251.30283 -1245.49878 304.35941 DYNA PROP> 20.80070 -992.22240 258.42927 1.97356 154.82610 DYNA INTERN> 72.46411 115.89847 0.00000 32.50311 36.32096 DYNA EXTERN> -171.34617 -1182.78377 0.00000 -148.55548 0.00000 DYNA PRESS> 0.00000 -103.21740 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 -994.41797 234.01052 -1228.42850 283.41625 DYNA PROP> 21.30826 -992.26220 240.96972 2.15578 382.13184 DYNA INTERN> 86.21364 107.65681 0.00000 44.39597 39.71853 DYNA EXTERN> -177.07699 -1181.09449 0.00000 -148.24196 0.00000 DYNA PRESS> 0.00000 -254.75456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.56471 246.27743 -1239.84214 298.27303 AVER PROP> 21.02280 -991.25542 253.20724 2.30929 256.73971 AVER INTERN> 79.29180 112.89403 0.00000 40.70239 36.38398 AVER EXTERN> -178.11771 -1181.50466 0.00000 -149.49198 0.00000 AVER PRESS> 0.00000 -171.15980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2068.00000 1.89632 8.40547 8.43450 10.18009 FLUC PROP> 0.60254 1.85187 8.20097 0.37288 283.51803 FLUC INTERN> 6.09773 7.25766 0.00000 5.08224 4.29116 FLUC EXTERN> 7.12289 8.43207 0.00000 3.79691 0.00000 FLUC PRESS> 0.00000 189.01202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.55572335E-03 -4.55572335E-03 E AT STEP 0 : -988.97528 -988.97528 CORR. COEFFICIENT : -0.71016082 -0.71016082 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.41797 234.01052 -1228.42850 283.41625 DYNA PROP> 21.30826 -992.31322 240.96972 2.10475 382.13184 DYNA INTERN> 86.21364 107.65681 0.00000 44.39597 39.71853 DYNA EXTERN> -177.07699 -1181.09449 0.00000 -148.24196 0.00000 DYNA PRESS> 0.00000 -254.75456 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 -993.98517 230.25024 -1224.23541 278.86207 DYNA PROP> 21.39411 -992.26696 237.46801 1.71821 408.82029 DYNA INTERN> 88.98829 112.27806 0.00000 37.19838 37.71284 DYNA EXTERN> -175.52213 -1178.94429 0.00000 -145.94656 0.00000 DYNA PRESS> 0.00000 -272.54686 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 -993.28706 224.19429 -1217.48135 271.52755 DYNA PROP> 22.57966 -992.33581 232.19969 0.95126 300.66993 DYNA INTERN> 90.36662 120.67016 0.00000 36.94432 43.03362 DYNA EXTERN> -178.42797 -1182.21471 0.00000 -147.85339 0.00000 DYNA PRESS> 0.00000 -200.44662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.28706 224.19429 -1217.48135 271.52755 DYNA PROP> 22.57966 -990.67607 232.19969 2.61099 300.66993 DYNA INTERN> 90.36662 120.67016 0.00000 36.94432 43.03362 DYNA EXTERN> -178.42797 -1182.21471 0.00000 -147.85339 0.00000 DYNA PRESS> 0.00000 -200.44662 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 -994.57861 262.26767 -1256.84627 317.63921 DYNA PROP> 20.49959 -992.20544 269.12738 2.37317 151.78143 DYNA INTERN> 72.60037 108.54326 0.00000 39.47035 36.46823 DYNA EXTERN> -181.43652 -1183.31906 0.00000 -149.17290 0.00000 DYNA PRESS> 0.00000 -101.18762 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 -994.77187 242.30953 -1237.08140 293.46740 DYNA PROP> 20.43828 -992.24465 248.83999 2.52722 -200.62422 DYNA INTERN> 75.60370 112.51524 0.00000 41.55508 37.39772 DYNA EXTERN> -167.53456 -1189.79740 0.00000 -146.82118 0.00000 DYNA PRESS> 0.00000 133.74948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.77187 242.30953 -1237.08140 293.46740 DYNA PROP> 20.43828 -992.16338 248.83999 2.60849 -200.62422 DYNA INTERN> 75.60370 112.51524 0.00000 41.55508 37.39772 DYNA EXTERN> -167.53456 -1189.79740 0.00000 -146.82118 0.00000 DYNA PRESS> 0.00000 133.74948 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 -995.13785 261.36779 -1256.50565 316.54935 DYNA PROP> 20.09837 -992.15325 267.67263 2.98461 253.04735 DYNA INTERN> 74.36751 102.37229 0.00000 37.87056 37.06146 DYNA EXTERN> -170.86865 -1187.90757 0.00000 -149.40125 0.00000 DYNA PRESS> 0.00000 -168.69824 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 -994.84583 249.15399 -1243.99982 301.75690 DYNA PROP> 20.60268 -992.16473 255.99521 2.68110 166.24078 DYNA INTERN> 74.55004 115.93617 0.00000 35.42127 39.71048 DYNA EXTERN> -179.23835 -1178.95469 0.00000 -151.42474 0.00000 DYNA PRESS> 0.00000 -110.82718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.84583 249.15399 -1243.99982 301.75690 DYNA PROP> 20.60268 -993.87983 255.99521 0.96600 166.24078 DYNA INTERN> 74.55004 115.93617 0.00000 35.42127 39.71048 DYNA EXTERN> -179.23835 -1178.95469 0.00000 -151.42474 0.00000 DYNA PRESS> 0.00000 -110.82718 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 -994.26763 243.64997 -1237.91760 295.09084 DYNA PROP> 21.80626 -992.31054 250.95341 1.95709 467.07705 DYNA INTERN> 87.71257 98.32197 0.00000 41.60078 37.54661 DYNA EXTERN> -180.79457 -1167.58985 0.00000 -154.71510 0.00000 DYNA PRESS> 0.00000 -311.38470 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 -994.88674 251.54722 -1246.43396 304.65541 DYNA PROP> 20.81092 -992.33440 258.30592 2.55233 -211.62636 DYNA INTERN> 75.69824 104.81837 0.00000 41.52201 30.42011 DYNA EXTERN> -167.60662 -1178.76391 0.00000 -152.52216 0.00000 DYNA PRESS> 0.00000 141.08424 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> 1034800 2069.60000 -994.88674 251.54722 -1246.43396 304.65541 DYNA PROP> 20.81092 -994.27479 258.30592 0.61195 -211.62636 DYNA INTERN> 75.69824 104.81837 0.00000 41.52201 30.42011 DYNA EXTERN> -167.60662 -1178.76391 0.00000 -152.52216 0.00000 DYNA PRESS> 0.00000 141.08424 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 -994.93384 248.95668 -1243.89052 301.51793 DYNA PROP> 20.89862 -992.19597 255.55697 2.73787 172.22585 DYNA INTERN> 78.32660 111.73378 0.00000 37.78818 33.87448 DYNA EXTERN> -174.37919 -1178.35581 0.00000 -152.87856 0.00000 DYNA PRESS> 0.00000 -114.81723 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 -994.57205 245.45995 -1240.03201 297.28295 DYNA PROP> 21.66569 -992.22908 252.53654 2.34297 355.73960 DYNA INTERN> 81.64618 115.44261 0.00000 42.54868 32.04710 DYNA EXTERN> -175.36128 -1182.63612 0.00000 -153.71919 0.00000 DYNA PRESS> 0.00000 -237.15973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.55574 243.93719 -1238.49293 295.43870 AVER PROP> 21.05680 -992.24047 250.87927 2.31526 247.66300 AVER INTERN> 79.87078 111.61122 0.00000 39.55840 36.72623 AVER EXTERN> -174.51835 -1181.62622 0.00000 -150.11500 0.00000 AVER PRESS> 0.00000 -165.10866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2070.00000 0.38283 8.82738 9.07231 10.69107 FLUC PROP> 0.64776 0.05822 8.60770 0.41509 262.22981 FLUC INTERN> 6.05596 6.91673 0.00000 3.46978 4.55741 FLUC EXTERN> 7.94510 7.09888 0.00000 2.76223 0.00000 FLUC PRESS> 0.00000 174.81988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.02782159E-05 -3.02782159E-05 E AT STEP 0 : -992.22532 -992.22532 CORR. COEFFICIENT : -0.15013790 -0.15013790 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.57205 245.45995 -1240.03201 297.28295 DYNA PROP> 21.66569 -988.75821 252.53654 5.81384 355.73960 DYNA INTERN> 81.64618 115.44261 0.00000 42.54868 32.04710 DYNA EXTERN> -175.36128 -1182.63612 0.00000 -153.71919 0.00000 DYNA PRESS> 0.00000 -237.15973 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 -994.49570 241.61144 -1236.10714 292.62191 DYNA PROP> 20.98788 -992.15874 248.58602 2.33697 258.31526 DYNA INTERN> 88.79172 105.08815 0.00000 33.84158 36.42559 DYNA EXTERN> -165.45675 -1179.40880 0.00000 -155.38863 0.00000 DYNA PRESS> 0.00000 -172.21018 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 -993.90008 241.06110 -1234.96118 291.95539 DYNA PROP> 21.98368 -992.17540 248.66246 1.72468 173.34098 DYNA INTERN> 81.28773 122.36631 0.00000 37.56068 38.05920 DYNA EXTERN> -167.56171 -1194.29363 0.00000 -152.37976 0.00000 DYNA PRESS> 0.00000 -115.56065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.90008 241.06110 -1234.96118 291.95539 DYNA PROP> 21.98368 -989.44520 248.66246 4.45488 173.34098 DYNA INTERN> 81.28773 122.36631 0.00000 37.56068 38.05920 DYNA EXTERN> -167.56171 -1194.29363 0.00000 -152.37976 0.00000 DYNA PRESS> 0.00000 -115.56065 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 -994.86148 246.38982 -1241.25130 298.40914 DYNA PROP> 20.63540 -992.08465 252.89952 2.77682 170.02622 DYNA INTERN> 78.90725 106.98891 0.00000 41.56698 33.18093 DYNA EXTERN> -168.48053 -1182.22032 0.00000 -151.19451 0.00000 DYNA PRESS> 0.00000 -113.35082 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 -994.57054 249.22810 -1243.79864 301.84666 DYNA PROP> 21.17496 -992.21713 256.11024 2.35341 42.05262 DYNA INTERN> 76.67577 107.63500 0.00000 32.13706 40.85414 DYNA EXTERN> -182.19344 -1167.47050 0.00000 -151.43667 0.00000 DYNA PRESS> 0.00000 -28.03508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.57054 249.22810 -1243.79864 301.84666 DYNA PROP> 21.17496 -992.52484 256.11024 2.04569 42.05262 DYNA INTERN> 76.67577 107.63500 0.00000 32.13706 40.85414 DYNA EXTERN> -182.19344 -1167.47050 0.00000 -151.43667 0.00000 DYNA PRESS> 0.00000 -28.03508 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 -995.16078 262.61167 -1257.77245 318.05585 DYNA PROP> 20.19869 -992.16839 268.84258 2.99239 -107.44264 DYNA INTERN> 71.33361 101.96759 0.00000 41.61049 32.25194 DYNA EXTERN> -176.69652 -1177.25642 0.00000 -150.98315 0.00000 DYNA PRESS> 0.00000 71.62843 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 -994.69657 254.02394 -1248.72052 307.65503 DYNA PROP> 21.52768 -992.27077 260.86927 2.42580 591.23187 DYNA INTERN> 84.09378 97.45629 0.00000 40.99639 39.25428 DYNA EXTERN> -185.67875 -1177.99917 0.00000 -146.84334 0.00000 DYNA PRESS> 0.00000 -394.15458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.69657 254.02394 -1248.72052 307.65503 DYNA PROP> 21.52768 -990.77798 260.86927 3.91859 591.23187 DYNA INTERN> 84.09378 97.45629 0.00000 40.99639 39.25428 DYNA EXTERN> -185.67875 -1177.99917 0.00000 -146.84334 0.00000 DYNA PRESS> 0.00000 -394.15458 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 -995.08302 252.42784 -1247.51086 305.72194 DYNA PROP> 20.61120 -992.18258 258.88199 2.90044 147.39250 DYNA INTERN> 79.27837 99.16121 0.00000 41.04277 39.22519 DYNA EXTERN> -171.85627 -1188.43622 0.00000 -145.92591 0.00000 DYNA PRESS> 0.00000 -98.26167 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 -993.71491 233.78619 -1227.50110 283.14456 DYNA PROP> 22.48835 -992.22252 241.66343 1.49238 522.08538 DYNA INTERN> 92.00268 111.51778 0.00000 39.55723 36.27287 DYNA EXTERN> -177.24043 -1183.74131 0.00000 -145.86993 0.00000 DYNA PRESS> 0.00000 -348.05692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.71491 233.78619 -1227.50110 283.14456 DYNA PROP> 22.48835 -989.24579 241.66343 4.46912 522.08538 DYNA INTERN> 92.00268 111.51778 0.00000 39.55723 36.27287 DYNA EXTERN> -177.24043 -1183.74131 0.00000 -145.86993 0.00000 DYNA PRESS> 0.00000 -348.05692 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 -994.45155 260.26252 -1254.71407 315.21072 DYNA PROP> 21.25113 -992.15089 267.36827 2.30066 143.74379 DYNA INTERN> 72.85742 122.28717 0.00000 38.80351 33.18805 DYNA EXTERN> -183.86459 -1195.42379 0.00000 -142.56184 0.00000 DYNA PRESS> 0.00000 -95.82919 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 -994.26869 244.61957 -1238.88827 296.26515 DYNA PROP> 21.41202 -991.95180 251.75826 2.31689 -84.79395 DYNA INTERN> 85.48798 110.77274 0.00000 41.76428 30.21534 DYNA EXTERN> -180.34688 -1185.36403 0.00000 -141.41771 0.00000 DYNA PRESS> 0.00000 56.52930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.50037 246.75008 -1241.25046 298.84547 AVER PROP> 21.23498 -992.17747 253.72102 2.32290 247.92150 AVER INTERN> 81.01139 110.36686 0.00000 38.91785 36.07353 AVER EXTERN> -176.68553 -1182.02903 0.00000 -148.90553 0.00000 AVER PRESS> 0.00000 -165.28100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2072.00000 0.36943 8.02593 8.26196 9.72041 FLUC PROP> 0.61425 0.07881 7.80463 0.39767 240.00565 FLUC INTERN> 5.80230 7.22672 0.00000 3.75423 4.25073 FLUC EXTERN> 7.29927 6.63562 0.00000 4.55000 0.00000 FLUC PRESS> 0.00000 160.00376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.61493440E-05 6.61493440E-05 E AT STEP 0 : -992.21058 -992.21058 CORR. COEFFICIENT : 0.24231365 0.24231365 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.26869 244.61957 -1238.88827 296.26515 DYNA PROP> 21.41202 -990.31871 251.75826 3.94998 -84.79395 DYNA INTERN> 85.48798 110.77274 0.00000 41.76428 30.21534 DYNA EXTERN> -180.34688 -1185.36403 0.00000 -141.41771 0.00000 DYNA PRESS> 0.00000 56.52930 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 -994.33960 238.09544 -1232.43504 288.36360 DYNA PROP> 21.63924 -992.08621 245.28421 2.25339 361.07372 DYNA INTERN> 78.13900 119.50295 0.00000 45.80537 32.29625 DYNA EXTERN> -159.32134 -1202.69197 0.00000 -146.16530 0.00000 DYNA PRESS> 0.00000 -240.71581 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 -994.40001 249.11695 -1243.51696 301.71204 DYNA PROP> 21.34926 -992.14786 256.10458 2.25216 566.32616 DYNA INTERN> 80.04245 104.58718 0.00000 38.25236 39.91098 DYNA EXTERN> -188.68890 -1166.60902 0.00000 -151.01202 0.00000 DYNA PRESS> 0.00000 -377.55077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.40001 249.11695 -1243.51696 301.71204 DYNA PROP> 21.34926 -992.89973 256.10458 1.50028 566.32616 DYNA INTERN> 80.04245 104.58718 0.00000 38.25236 39.91098 DYNA EXTERN> -188.68890 -1166.60902 0.00000 -151.01202 0.00000 DYNA PRESS> 0.00000 -377.55077 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 -994.82380 251.18711 -1246.01091 304.21926 DYNA PROP> 21.26341 -992.15473 257.96571 2.66907 -5.15171 DYNA INTERN> 74.46954 94.63090 0.00000 39.11514 42.66959 DYNA EXTERN> -169.14851 -1174.33004 0.00000 -153.41752 0.00000 DYNA PRESS> 0.00000 3.43447 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 -994.40761 251.32633 -1245.73393 304.38787 DYNA PROP> 21.62344 -992.24677 258.56143 2.16083 469.38229 DYNA INTERN> 82.47941 98.70332 0.00000 41.62633 32.30093 DYNA EXTERN> -169.08040 -1176.22164 0.00000 -155.54188 0.00000 DYNA PRESS> 0.00000 -312.92153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036400 2072.80000 -994.40761 251.32633 -1245.73393 304.38787 DYNA PROP> 21.62344 -992.39062 258.56143 2.01698 469.38229 DYNA INTERN> 82.47941 98.70332 0.00000 41.62633 32.30093 DYNA EXTERN> -169.08040 -1176.22164 0.00000 -155.54188 0.00000 DYNA PRESS> 0.00000 -312.92153 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 -994.12946 243.47324 -1237.60270 294.87679 DYNA PROP> 22.10284 -992.18608 250.86346 1.94338 130.39461 DYNA INTERN> 90.18435 102.56544 0.00000 31.05201 42.70002 DYNA EXTERN> -173.23798 -1179.26113 0.00000 -151.60541 0.00000 DYNA PRESS> 0.00000 -86.92974 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 -994.89574 256.53585 -1251.43159 310.69726 DYNA PROP> 20.68244 -991.99923 263.35784 2.89651 359.77270 DYNA INTERN> 80.67284 107.79093 0.00000 37.03642 37.97469 DYNA EXTERN> -172.17497 -1194.67816 0.00000 -148.05333 0.00000 DYNA PRESS> 0.00000 -239.84846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.89574 256.53585 -1251.43159 310.69726 DYNA PROP> 20.68244 -994.18725 263.35784 0.70849 359.77270 DYNA INTERN> 80.67284 107.79093 0.00000 37.03642 37.97469 DYNA EXTERN> -172.17497 -1194.67816 0.00000 -148.05333 0.00000 DYNA PRESS> 0.00000 -239.84846 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 -994.79558 256.09211 -1250.88768 310.15983 DYNA PROP> 21.30884 -992.09194 263.10915 2.70364 247.26652 DYNA INTERN> 78.33855 111.94577 0.00000 28.61243 33.47281 DYNA EXTERN> -174.27327 -1175.04676 0.00000 -153.93722 0.00000 DYNA PRESS> 0.00000 -164.84434 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 -994.31772 234.49843 -1228.81615 284.00717 DYNA PROP> 22.11054 -991.99023 242.03891 2.32748 198.43548 DYNA INTERN> 94.40807 102.09710 0.00000 35.26611 40.02273 DYNA EXTERN> -176.72054 -1170.84802 0.00000 -153.04160 0.00000 DYNA PRESS> 0.00000 -132.29032 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> 1036800 2073.60000 -994.31772 234.49843 -1228.81615 284.00717 DYNA PROP> 22.11054 -989.78865 242.03891 4.52907 198.43548 DYNA INTERN> 94.40807 102.09710 0.00000 35.26611 40.02273 DYNA EXTERN> -176.72054 -1170.84802 0.00000 -153.04160 0.00000 DYNA PRESS> 0.00000 -132.29032 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 -995.01294 262.00476 -1257.01770 317.32080 DYNA PROP> 21.47704 -992.00188 268.87902 3.01106 376.36413 DYNA INTERN> 81.03952 100.54443 0.00000 42.06352 30.63869 DYNA EXTERN> -171.13033 -1188.53508 0.00000 -151.63846 0.00000 DYNA PRESS> 0.00000 -250.90942 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 -994.63518 233.88626 -1228.52144 283.26575 DYNA PROP> 21.45468 -992.09446 241.26502 2.54072 259.88975 DYNA INTERN> 82.50148 116.41402 0.00000 38.39893 35.53524 DYNA EXTERN> -176.90962 -1170.60486 0.00000 -153.85662 0.00000 DYNA PRESS> 0.00000 -173.25983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.47735 245.83769 -1240.31504 297.74044 AVER PROP> 21.47069 -992.08611 253.00963 2.39124 250.02110 AVER INTERN> 81.23988 109.14686 0.00000 37.57928 37.52553 AVER EXTERN> -176.99217 -1177.57704 0.00000 -151.23738 0.00000 AVER PRESS> 0.00000 -166.68073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2074.00000 0.40668 8.26975 8.54686 10.01571 FLUC PROP> 0.65392 0.08337 8.00641 0.44251 247.78056 FLUC INTERN> 6.13091 7.25145 0.00000 3.87588 4.38250 FLUC EXTERN> 7.17809 9.12154 0.00000 2.92174 0.00000 FLUC PRESS> 0.00000 165.18704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04003193E-04 1.04003193E-04 E AT STEP 0 : -992.13816 -992.13816 CORR. COEFFICIENT : 0.36012543 0.36012543 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.63518 233.88626 -1228.52144 283.26575 DYNA PROP> 21.45468 -988.94972 241.26502 5.68546 259.88975 DYNA INTERN> 82.50148 116.41402 0.00000 38.39893 35.53524 DYNA EXTERN> -176.90962 -1170.60486 0.00000 -153.85662 0.00000 DYNA PRESS> 0.00000 -173.25983 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 -993.77024 223.04182 -1216.81206 270.13177 DYNA PROP> 22.61540 -992.19883 231.06617 1.57142 -58.16804 DYNA INTERN> 82.25318 114.92118 0.00000 38.27187 37.59721 DYNA EXTERN> -164.00137 -1172.69464 0.00000 -153.15951 0.00000 DYNA PRESS> 0.00000 38.77869 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 -994.10943 237.57669 -1231.68611 287.73532 DYNA PROP> 22.44915 -992.18290 245.39855 1.92653 605.72212 DYNA INTERN> 90.40485 112.49001 0.00000 39.41970 29.60583 DYNA EXTERN> -169.10116 -1180.04943 0.00000 -154.45590 0.00000 DYNA PRESS> 0.00000 -403.81475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.10943 237.57669 -1231.68611 287.73532 DYNA PROP> 22.44915 -991.77540 245.39855 2.33402 605.72212 DYNA INTERN> 90.40485 112.49001 0.00000 39.41970 29.60583 DYNA EXTERN> -169.10116 -1180.04943 0.00000 -154.45590 0.00000 DYNA PRESS> 0.00000 -403.81475 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 -994.22826 240.02505 -1234.25331 290.70061 DYNA PROP> 21.70807 -992.14682 247.53942 2.08144 104.04843 DYNA INTERN> 83.85487 113.21416 0.00000 38.07382 30.37217 DYNA EXTERN> -176.20472 -1169.16145 0.00000 -154.40216 0.00000 DYNA PRESS> 0.00000 -69.36562 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 -994.03295 248.07454 -1242.10749 300.44955 DYNA PROP> 22.30617 -992.02340 255.78468 2.00955 228.46267 DYNA INTERN> 87.12271 110.73679 0.00000 34.06228 36.77008 DYNA EXTERN> -185.24005 -1176.10491 0.00000 -149.45439 0.00000 DYNA PRESS> 0.00000 -152.30845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03295 248.07454 -1242.10749 300.44955 DYNA PROP> 22.30617 -990.63896 255.78468 3.39398 228.46267 DYNA INTERN> 87.12271 110.73679 0.00000 34.06228 36.77008 DYNA EXTERN> -185.24005 -1176.10491 0.00000 -149.45439 0.00000 DYNA PRESS> 0.00000 -152.30845 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 -994.22446 247.59263 -1241.81710 299.86590 DYNA PROP> 21.61104 -992.03214 255.12120 2.19232 120.02734 DYNA INTERN> 80.66789 112.83817 0.00000 39.43018 34.16590 DYNA EXTERN> -181.09804 -1178.76779 0.00000 -149.05341 0.00000 DYNA PRESS> 0.00000 -80.01823 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 -993.85097 238.63429 -1232.48526 289.01621 DYNA PROP> 22.67771 -992.17711 246.49201 1.67386 467.72824 DYNA INTERN> 82.27841 111.30892 0.00000 37.44253 46.14609 DYNA EXTERN> -181.28327 -1175.98298 0.00000 -152.39495 0.00000 DYNA PRESS> 0.00000 -311.81883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.85097 238.63429 -1232.48526 289.01621 DYNA PROP> 22.67771 -991.88809 246.49201 1.96288 467.72824 DYNA INTERN> 82.27841 111.30892 0.00000 37.44253 46.14609 DYNA EXTERN> -181.28327 -1175.98298 0.00000 -152.39495 0.00000 DYNA PRESS> 0.00000 -311.81883 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 -995.37483 257.37122 -1252.74604 311.70899 DYNA PROP> 20.16281 -992.01364 263.76423 3.36118 18.41926 DYNA INTERN> 74.21758 102.47829 0.00000 34.46009 35.71695 DYNA EXTERN> -165.71575 -1181.42065 0.00000 -152.48254 0.00000 DYNA PRESS> 0.00000 -12.27951 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 -995.08283 252.33570 -1247.41853 305.61036 DYNA PROP> 20.78919 -992.11951 259.03562 2.96332 441.63453 DYNA INTERN> 78.69143 105.54999 0.00000 30.07882 38.14543 DYNA EXTERN> -159.71562 -1186.65696 0.00000 -153.51161 0.00000 DYNA PRESS> 0.00000 -294.42302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.08283 252.33570 -1247.41853 305.61036 DYNA PROP> 20.78919 -992.24749 259.03562 2.83534 441.63453 DYNA INTERN> 78.69143 105.54999 0.00000 30.07882 38.14543 DYNA EXTERN> -159.71562 -1186.65696 0.00000 -153.51161 0.00000 DYNA PRESS> 0.00000 -294.42302 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 -994.41684 232.87633 -1227.29317 282.04260 DYNA PROP> 22.01059 -992.23442 240.24471 2.18241 73.86601 DYNA INTERN> 81.26034 111.19719 0.00000 38.71898 30.84356 DYNA EXTERN> -155.70248 -1177.78785 0.00000 -155.82291 0.00000 DYNA PRESS> 0.00000 -49.24401 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 -994.22856 239.00913 -1233.23769 289.47019 DYNA PROP> 22.26437 -992.11782 246.47827 2.11074 309.93358 DYNA INTERN> 89.26064 113.96811 0.00000 42.40426 34.07485 DYNA EXTERN> -181.10675 -1179.67142 0.00000 -152.16738 0.00000 DYNA PRESS> 0.00000 -206.62239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.53369 244.34102 -1238.87471 295.92778 AVER PROP> 21.52698 -992.11542 251.59931 2.41827 261.94047 AVER INTERN> 80.84577 109.47740 0.00000 36.94327 36.58778 AVER EXTERN> -174.04611 -1175.97247 0.00000 -152.71033 0.00000 AVER PRESS> 0.00000 -174.62698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2076.00000 0.40549 8.49888 8.75647 10.29321 FLUC PROP> 0.64809 0.07259 8.24250 0.43956 270.28450 FLUC INTERN> 6.24533 6.31731 0.00000 3.93973 4.08937 FLUC EXTERN> 6.58944 5.96564 0.00000 2.26681 0.00000 FLUC PRESS> 0.00000 180.18966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.32627550E-05 -2.32627550E-05 E AT STEP 0 : -992.10378 -992.10378 CORR. COEFFICIENT : -9.25139421E-02 -9.25139421E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.22856 239.00913 -1233.23769 289.47019 DYNA PROP> 22.26437 -991.48000 246.47827 2.74856 309.93358 DYNA INTERN> 89.26064 113.96811 0.00000 42.40426 34.07485 DYNA EXTERN> -181.10675 -1179.67142 0.00000 -152.16738 0.00000 DYNA PRESS> 0.00000 -206.62239 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 -994.27534 239.85195 -1234.12729 290.49096 DYNA PROP> 21.83272 -992.10038 247.12455 2.17496 566.85486 DYNA INTERN> 83.09594 107.14942 0.00000 44.07425 34.01348 DYNA EXTERN> -185.01348 -1163.16122 0.00000 -154.28569 0.00000 DYNA PRESS> 0.00000 -377.90324 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 -994.07034 240.13000 -1234.20035 290.82771 DYNA PROP> 21.24633 -992.13425 247.38470 1.93610 -23.31051 DYNA INTERN> 78.54270 112.43675 0.00000 37.84129 35.54533 DYNA EXTERN> -167.98287 -1178.06817 0.00000 -152.51537 0.00000 DYNA PRESS> 0.00000 15.54034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.07034 240.13000 -1234.20035 290.82771 DYNA PROP> 21.24633 -993.32046 247.38470 0.74989 -23.31051 DYNA INTERN> 78.54270 112.43675 0.00000 37.84129 35.54533 DYNA EXTERN> -167.98287 -1178.06817 0.00000 -152.51537 0.00000 DYNA PRESS> 0.00000 15.54034 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 -994.39482 248.30311 -1242.69793 300.72638 DYNA PROP> 20.42087 -992.02364 255.16442 2.37117 -36.57998 DYNA INTERN> 70.46501 117.82539 0.00000 39.59281 31.54928 DYNA EXTERN> -170.70739 -1180.79571 0.00000 -150.62732 0.00000 DYNA PRESS> 0.00000 24.38666 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 -994.47106 254.99345 -1249.46452 308.82923 DYNA PROP> 20.48935 -992.08593 261.70316 2.38514 222.70435 DYNA INTERN> 78.77486 105.78395 0.00000 39.36082 30.39083 DYNA EXTERN> -169.81434 -1186.87780 0.00000 -147.08284 0.00000 DYNA PRESS> 0.00000 -148.46957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.47106 254.99345 -1249.46452 308.82923 DYNA PROP> 20.48935 -992.41058 261.70316 2.06048 222.70435 DYNA INTERN> 78.77486 105.78395 0.00000 39.36082 30.39083 DYNA EXTERN> -169.81434 -1186.87780 0.00000 -147.08284 0.00000 DYNA PRESS> 0.00000 -148.46957 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 -994.38879 247.10700 -1241.49579 299.27773 DYNA PROP> 20.88652 -992.10788 254.00667 2.28091 203.81930 DYNA INTERN> 86.50744 106.67340 0.00000 49.24702 24.97410 DYNA EXTERN> -187.53018 -1176.59964 0.00000 -144.76792 0.00000 DYNA PRESS> 0.00000 -135.87953 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 -994.03144 238.26005 -1232.29148 288.56296 DYNA PROP> 21.64355 -992.10646 245.38444 1.92498 78.35331 DYNA INTERN> 81.21122 107.74425 0.00000 38.03767 37.15352 DYNA EXTERN> -177.94477 -1171.71041 0.00000 -146.78296 0.00000 DYNA PRESS> 0.00000 -52.23554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.03144 238.26005 -1232.29148 288.56296 DYNA PROP> 21.64355 -990.80102 245.38444 3.23041 78.35331 DYNA INTERN> 81.21122 107.74425 0.00000 38.03767 37.15352 DYNA EXTERN> -177.94477 -1171.71041 0.00000 -146.78296 0.00000 DYNA PRESS> 0.00000 -52.23554 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 -994.38608 240.30643 -1234.69251 291.04139 DYNA PROP> 21.08529 -992.03438 247.11012 2.35169 199.13935 DYNA INTERN> 79.40459 115.76860 0.00000 43.21438 39.00051 DYNA EXTERN> -179.67646 -1190.14742 0.00000 -142.25670 0.00000 DYNA PRESS> 0.00000 -132.75957 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 -994.77078 258.27285 -1253.04363 312.80099 DYNA PROP> 20.56959 -992.07726 264.68350 2.69352 292.82721 DYNA INTERN> 74.76585 104.29079 0.00000 35.58782 37.04543 DYNA EXTERN> -172.35206 -1190.08195 0.00000 -142.29950 0.00000 DYNA PRESS> 0.00000 -195.21814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.77078 258.27285 -1253.04363 312.80099 DYNA PROP> 20.56959 -991.39951 264.68350 3.37127 292.82721 DYNA INTERN> 74.76585 104.29079 0.00000 35.58782 37.04543 DYNA EXTERN> -172.35206 -1190.08195 0.00000 -142.29950 0.00000 DYNA PRESS> 0.00000 -195.21814 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 -994.27402 247.04800 -1241.32201 299.20628 DYNA PROP> 21.08950 -992.15234 253.92354 2.12167 571.32109 DYNA INTERN> 82.12483 96.76080 0.00000 34.61572 40.66727 DYNA EXTERN> -172.36377 -1180.27091 0.00000 -142.85596 0.00000 DYNA PRESS> 0.00000 -380.88073 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 -994.97167 250.15793 -1245.12959 302.97279 DYNA PROP> 20.41238 -992.08829 256.43727 2.88337 743.80571 DYNA INTERN> 84.91713 95.98282 0.00000 41.35814 34.08961 DYNA EXTERN> -178.97749 -1175.58055 0.00000 -146.91925 0.00000 DYNA PRESS> 0.00000 -495.87047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.39330 243.47064 -1237.86394 294.87365 AVER PROP> 20.96635 -992.09155 250.37453 2.30175 252.89529 AVER INTERN> 79.32849 108.63354 0.00000 39.20988 36.94636 AVER EXTERN> -173.06565 -1181.46395 0.00000 -147.45262 0.00000 AVER PRESS> 0.00000 -168.59686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2078.00000 0.31705 7.63747 7.84603 9.24994 FLUC PROP> 0.58279 0.05263 7.46681 0.34363 258.03459 FLUC INTERN> 6.14754 7.10620 0.00000 4.16664 4.04789 FLUC EXTERN> 5.81675 7.41138 0.00000 4.26371 0.00000 FLUC PRESS> 0.00000 172.02306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.39631673E-05 -7.39631673E-05 E AT STEP 0 : -992.05453 -992.05453 CORR. COEFFICIENT : -0.40570999 -0.40570999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.97167 250.15793 -1245.12959 302.97279 DYNA PROP> 20.41238 -993.18981 256.43727 1.78185 743.80571 DYNA INTERN> 84.91713 95.98282 0.00000 41.35814 34.08961 DYNA EXTERN> -178.97749 -1175.58055 0.00000 -146.91925 0.00000 DYNA PRESS> 0.00000 -495.87047 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 -994.15878 236.27832 -1230.43711 286.16284 DYNA PROP> 21.68482 -992.17510 243.48475 1.98368 -135.12727 DYNA INTERN> 87.81113 106.86138 0.00000 51.01998 35.99642 DYNA EXTERN> -179.33028 -1186.80306 0.00000 -145.99268 0.00000 DYNA PRESS> 0.00000 90.08484 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 -994.25171 226.04268 -1220.29439 273.76619 DYNA PROP> 21.50524 -992.03832 233.12486 2.21339 340.61770 DYNA INTERN> 78.89097 123.90859 0.00000 43.96811 43.41063 DYNA EXTERN> -181.14731 -1182.90277 0.00000 -146.42260 0.00000 DYNA PRESS> 0.00000 -227.07846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.25171 226.04268 -1220.29439 273.76619 DYNA PROP> 21.50524 -988.92158 233.12486 5.33013 340.61770 DYNA INTERN> 78.89097 123.90859 0.00000 43.96811 43.41063 DYNA EXTERN> -181.14731 -1182.90277 0.00000 -146.42260 0.00000 DYNA PRESS> 0.00000 -227.07846 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 -993.91454 248.37088 -1242.28542 300.80846 DYNA PROP> 21.78566 -992.02525 255.64007 1.88929 -26.19616 DYNA INTERN> 76.07152 109.10327 0.00000 43.67492 35.05231 DYNA EXTERN> -164.62329 -1201.40787 0.00000 -140.15628 0.00000 DYNA PRESS> 0.00000 17.46411 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 -994.36834 234.30090 -1228.66924 283.76794 DYNA PROP> 20.32220 -992.02531 241.00564 2.34303 107.06728 DYNA INTERN> 70.63546 121.97915 0.00000 44.78215 34.58043 DYNA EXTERN> -175.39051 -1179.73018 0.00000 -145.52573 0.00000 DYNA PRESS> 0.00000 -71.37819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36834 234.30090 -1228.66924 283.76794 DYNA PROP> 20.32220 -993.27886 241.00564 1.08948 107.06728 DYNA INTERN> 70.63546 121.97915 0.00000 44.78215 34.58043 DYNA EXTERN> -175.39051 -1179.73018 0.00000 -145.52573 0.00000 DYNA PRESS> 0.00000 -71.37819 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 -993.57399 225.13672 -1218.71071 272.66896 DYNA PROP> 22.00428 -992.09593 232.72826 1.47806 184.46434 DYNA INTERN> 85.06667 113.27477 0.00000 43.89239 39.76699 DYNA EXTERN> -171.60529 -1179.19651 0.00000 -149.90974 0.00000 DYNA PRESS> 0.00000 -122.97622 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 -994.36062 239.85957 -1234.22019 290.50018 DYNA PROP> 21.22462 -992.08351 246.73386 2.27711 -112.48435 DYNA INTERN> 71.39473 120.20054 0.00000 40.08839 37.90073 DYNA EXTERN> -169.18681 -1184.06851 0.00000 -150.54927 0.00000 DYNA PRESS> 0.00000 74.98957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.36062 239.85957 -1234.22019 290.50018 DYNA PROP> 21.22462 -991.08310 246.73386 3.27752 -112.48435 DYNA INTERN> 71.39473 120.20054 0.00000 40.08839 37.90073 DYNA EXTERN> -169.18681 -1184.06851 0.00000 -150.54927 0.00000 DYNA PRESS> 0.00000 74.98957 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 -993.92297 241.74474 -1235.66771 292.78336 DYNA PROP> 21.45695 -992.06543 249.07822 1.85755 521.04326 DYNA INTERN> 82.94170 120.02841 0.00000 36.27858 44.39465 DYNA EXTERN> -178.08225 -1193.34299 0.00000 -147.88581 0.00000 DYNA PRESS> 0.00000 -347.36217 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 -994.52258 239.76351 -1234.28609 290.38384 DYNA PROP> 20.80308 -991.93782 246.30891 2.58477 -77.47621 DYNA INTERN> 74.09864 104.03991 0.00000 39.02442 43.84135 DYNA EXTERN> -179.78784 -1167.14650 0.00000 -148.35607 0.00000 DYNA PRESS> 0.00000 51.65080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.52258 239.76351 -1234.28609 290.38384 DYNA PROP> 20.80308 -991.11844 246.30891 3.40414 -77.47621 DYNA INTERN> 74.09864 104.03991 0.00000 39.02442 43.84135 DYNA EXTERN> -179.78784 -1167.14650 0.00000 -148.35607 0.00000 DYNA PRESS> 0.00000 51.65080 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 -995.18562 256.34574 -1251.53136 310.46702 DYNA PROP> 19.60293 -991.89162 262.26310 3.29400 511.17511 DYNA INTERN> 78.11794 100.87644 0.00000 33.33729 38.56536 DYNA EXTERN> -188.88975 -1166.50553 0.00000 -147.03311 0.00000 DYNA PRESS> 0.00000 -340.78340 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 -994.79282 260.71397 -1255.50679 315.75749 DYNA PROP> 20.17755 -991.90835 266.98134 2.88447 338.96001 DYNA INTERN> 76.32580 104.37805 0.00000 35.04729 34.95521 DYNA EXTERN> -171.91597 -1187.45820 0.00000 -146.83898 0.00000 DYNA PRESS> 0.00000 -225.97334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.31414 245.68672 -1240.00085 297.55759 AVER PROP> 21.05266 -992.02743 252.54598 2.28671 247.60404 AVER INTERN> 78.66670 109.02622 0.00000 40.66716 37.57912 AVER EXTERN> -178.23282 -1180.89252 0.00000 -146.81472 0.00000 AVER PRESS> 0.00000 -165.06936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2080.00000 0.42040 9.08288 9.33478 11.00052 FLUC PROP> 0.69498 0.07217 8.83851 0.45608 278.84209 FLUC INTERN> 6.19179 7.24476 0.00000 5.57681 4.24869 FLUC EXTERN> 6.67201 7.22629 0.00000 2.71006 0.00000 FLUC PRESS> 0.00000 185.89472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.23776624E-04 1.23776624E-04 E AT STEP 0 : -992.08938 -992.08938 CORR. COEFFICIENT : 0.49510336 0.49510336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.79282 260.71397 -1255.50679 315.75749 DYNA PROP> 20.17755 -991.98880 266.98134 2.80402 338.96001 DYNA INTERN> 76.32580 104.37805 0.00000 35.04729 34.95521 DYNA EXTERN> -171.91597 -1187.45820 0.00000 -146.83898 0.00000 DYNA PRESS> 0.00000 -225.97334 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 -994.63055 251.85783 -1246.48838 305.03159 DYNA PROP> 20.17278 -991.98379 258.15980 2.64676 530.43270 DYNA INTERN> 79.36813 124.79182 0.00000 36.28015 35.05257 DYNA EXTERN> -194.75015 -1179.81770 0.00000 -147.41321 0.00000 DYNA PRESS> 0.00000 -353.62180 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 -993.79069 243.96604 -1237.75673 295.47364 DYNA PROP> 22.00866 -991.95217 251.33441 1.83852 135.17749 DYNA INTERN> 82.65504 113.81717 0.00000 32.14573 37.02291 DYNA EXTERN> -176.60283 -1183.78676 0.00000 -143.00800 0.00000 DYNA PRESS> 0.00000 -90.11833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.79069 243.96604 -1237.75673 295.47364 DYNA PROP> 22.00866 -990.75630 251.33441 3.03439 135.17749 DYNA INTERN> 82.65504 113.81717 0.00000 32.14573 37.02291 DYNA EXTERN> -176.60283 -1183.78676 0.00000 -143.00800 0.00000 DYNA PRESS> 0.00000 -90.11833 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 -994.25989 255.29940 -1249.55929 309.19977 DYNA PROP> 21.13931 -991.97125 262.06981 2.28864 23.34114 DYNA INTERN> 77.36535 101.92917 0.00000 35.59616 40.53513 DYNA EXTERN> -182.75263 -1180.48731 0.00000 -141.74516 0.00000 DYNA PRESS> 0.00000 -15.56076 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 -993.32497 235.81279 -1229.13776 285.59903 DYNA PROP> 22.73151 -992.07658 243.52424 1.24839 -389.12009 DYNA INTERN> 89.16622 107.91959 0.00000 43.48523 25.94304 DYNA EXTERN> -171.66687 -1182.01344 0.00000 -141.97152 0.00000 DYNA PRESS> 0.00000 259.41339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -993.32497 235.81279 -1229.13776 285.59903 DYNA PROP> 22.73151 -989.25232 243.52424 4.07264 -389.12009 DYNA INTERN> 89.16622 107.91959 0.00000 43.48523 25.94304 DYNA EXTERN> -171.66687 -1182.01344 0.00000 -141.97152 0.00000 DYNA PRESS> 0.00000 259.41339 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 -994.06213 246.65887 -1240.72100 298.73499 DYNA PROP> 21.48023 -992.00571 253.64327 2.05642 322.15376 DYNA INTERN> 78.67878 106.85426 0.00000 43.93321 35.05645 DYNA EXTERN> -187.87917 -1171.31247 0.00000 -146.05207 0.00000 DYNA PRESS> 0.00000 -214.76917 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 -994.13723 253.53748 -1247.67471 307.06586 DYNA PROP> 21.53354 -992.07888 260.68333 2.05835 358.32351 DYNA INTERN> 79.62840 110.59426 0.00000 32.44326 35.13193 DYNA EXTERN> -175.76552 -1178.22423 0.00000 -151.48280 0.00000 DYNA PRESS> 0.00000 -238.88234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.13723 253.53748 -1247.67471 307.06586 DYNA PROP> 21.53354 -992.88041 260.68333 1.25682 358.32351 DYNA INTERN> 79.62840 110.59426 0.00000 32.44326 35.13193 DYNA EXTERN> -175.76552 -1178.22423 0.00000 -151.48280 0.00000 DYNA PRESS> 0.00000 -238.88234 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 -994.18634 259.88054 -1254.06688 314.74810 DYNA PROP> 21.88532 -991.94276 266.94846 2.24358 507.00284 DYNA INTERN> 79.92953 100.85176 0.00000 38.17352 44.08252 DYNA EXTERN> -178.29988 -1186.13129 0.00000 -152.67303 0.00000 DYNA PRESS> 0.00000 -338.00189 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 -994.15193 250.03632 -1244.18825 302.82551 DYNA PROP> 21.79542 -991.96279 257.15122 2.18914 -96.50107 DYNA INTERN> 80.96327 102.81063 0.00000 32.79035 40.30379 DYNA EXTERN> -163.60386 -1182.35030 0.00000 -155.10213 0.00000 DYNA PRESS> 0.00000 64.33405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99062 OLD TEMPERATURE - 302.8255 NEW TEMPERATURE - 297.1727 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.2652213 VELOCITY : -1.73198006E-14 -3.04322528E-14 -2.79072664E-04 ANGULAR MOMENTUM : 19.466320 129.53155 -5.37258238E-10 KINETIC ENERGY : 1.36961154E-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> 1040800 2081.60000 -998.86200 245.32624 -1244.18825 297.12102 DYNA PROP> 21.79542 -996.48946 252.44050 2.37254 -96.89155 DYNA INTERN> 80.96327 102.81063 0.00000 32.79035 40.30379 DYNA EXTERN> -163.60386 -1182.35030 0.00000 -155.10213 0.00000 DYNA PRESS> 0.00000 64.59437 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 -999.37175 235.23333 -1234.60507 284.89722 DYNA PROP> 21.15090 -996.81291 242.15558 2.55884 278.20764 DYNA INTERN> 79.19620 126.28514 0.00000 30.91859 35.86344 DYNA EXTERN> -175.14479 -1176.02869 0.00000 -155.69497 0.00000 DYNA PRESS> 0.00000 -185.47176 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 -999.46612 240.62672 -1240.09284 291.42930 DYNA PROP> 20.81124 -996.75616 247.34685 2.70996 314.60745 DYNA INTERN> 81.43455 103.68692 0.00000 42.32308 33.53104 DYNA EXTERN> -169.63205 -1173.32849 0.00000 -158.10789 0.00000 DYNA PRESS> 0.00000 -209.73830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.24498 244.59728 -1239.84227 296.23815 AVER PROP> 21.13814 -992.94621 251.49513 2.29877 253.21475 AVER INTERN> 79.51276 110.02917 0.00000 38.09600 36.51703 AVER EXTERN> -176.78314 -1178.43722 0.00000 -148.77688 0.00000 AVER PRESS> 0.00000 -168.80984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2082.00000 1.98914 9.46577 9.03146 11.46424 FLUC PROP> 0.66893 1.93209 9.25290 0.41353 235.23200 FLUC INTERN> 6.08106 7.33968 0.00000 4.08308 3.96032 FLUC EXTERN> 7.34071 6.68281 0.00000 5.24143 0.00000 FLUC PRESS> 0.00000 156.82134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.64433649E-03 -4.64433649E-03 E AT STEP 0 : -990.62172 -990.62172 CORR. COEFFICIENT : -0.69391442 -0.69391442 VELOCITIES HAVE BEEN SCALED - 1.04640 OLD TEMPERATURE - 291.4293 NEW TEMPERATURE - 319.0993 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.2626032 VELOCITY : -6.53315146E-15 9.23534566E-15 4.88855124E-04 ANGULAR MOMENTUM : -284.50274 -224.76737 1.39753789E-10 KINETIC ENERGY : 4.20264932E-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> 1041000 2082.00000 -976.86963 263.22320 -1240.09284 318.79649 DYNA PROP> 20.81124 -974.62273 269.94807 2.24690 317.18286 DYNA INTERN> 81.43455 103.68692 0.00000 42.32308 33.53104 DYNA EXTERN> -169.63205 -1173.32849 0.00000 -158.10789 0.00000 DYNA PRESS> 0.00000 -211.45524 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 -975.89228 234.46329 -1210.35557 283.96461 DYNA PROP> 22.47010 -973.85349 242.05627 2.03879 515.73223 DYNA INTERN> 99.14119 110.83146 0.00000 43.92751 41.16345 DYNA EXTERN> -183.09767 -1165.43717 0.00000 -156.88433 0.00000 DYNA PRESS> 0.00000 -343.82149 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 -975.38798 250.33132 -1225.71930 303.18280 DYNA PROP> 23.26304 -973.84103 258.47840 1.54694 304.20069 DYNA INTERN> 95.84447 116.24038 0.00000 31.05795 34.36523 DYNA EXTERN> -176.55115 -1168.38966 0.00000 -158.28651 0.00000 DYNA PRESS> 0.00000 -202.80046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98093 OLD TEMPERATURE - 303.1828 NEW TEMPERATURE - 291.7284 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.2712789 VELOCITY : -2.34496352E-15 -1.90203158E-15 -2.17476315E-03 ANGULAR MOMENTUM : -356.13072 -249.44946 1.52439681E-10 KINETIC ENERGY : 8.31738372E-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> 1041200 2082.40000 -985.21373 240.50557 -1225.71930 291.28257 DYNA PROP> 23.26304 -982.49757 248.65029 2.71617 303.00100 DYNA INTERN> 95.84447 116.24038 0.00000 31.05795 34.36523 DYNA EXTERN> -176.55115 -1168.38966 0.00000 -158.28651 0.00000 DYNA PRESS> 0.00000 -202.00066 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 -986.16820 252.37127 -1238.53948 305.65343 DYNA PROP> 21.50930 -983.69619 259.55167 2.47202 568.20691 DYNA INTERN> 75.87998 106.08572 0.00000 36.32365 41.71104 DYNA EXTERN> -171.66787 -1170.15710 0.00000 -156.71489 0.00000 DYNA PRESS> 0.00000 -378.80461 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 -985.36169 247.64718 -1233.00888 299.93196 DYNA PROP> 22.52458 -983.75379 255.39663 1.60791 48.51643 DYNA INTERN> 86.08050 103.60757 0.00000 42.57721 33.04323 DYNA EXTERN> -172.96307 -1170.95215 0.00000 -154.40217 0.00000 DYNA PRESS> 0.00000 -32.34428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -985.36169 247.64718 -1233.00888 299.93196 DYNA PROP> 22.52458 -981.99406 255.39663 3.36763 48.51643 DYNA INTERN> 86.08050 103.60757 0.00000 42.57721 33.04323 DYNA EXTERN> -172.96307 -1170.95215 0.00000 -154.40217 0.00000 DYNA PRESS> 0.00000 -32.34428 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 -986.21473 235.45884 -1221.67357 285.17034 DYNA PROP> 21.24547 -983.71319 242.48494 2.50155 -116.06369 DYNA INTERN> 77.76908 113.63536 0.00000 41.00567 43.64075 DYNA EXTERN> -161.42265 -1180.86610 0.00000 -155.43568 0.00000 DYNA PRESS> 0.00000 77.37579 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 -986.22152 243.97769 -1230.19922 295.48775 DYNA PROP> 21.31921 -983.68854 251.20495 2.53298 1054.81311 DYNA INTERN> 85.41272 114.72314 0.00000 45.64005 38.28658 DYNA EXTERN> -177.99777 -1179.63059 0.00000 -156.63334 0.00000 DYNA PRESS> 0.00000 -703.20874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -986.22152 243.97769 -1230.19922 295.48775 DYNA PROP> 21.31921 -983.81484 251.20495 2.40668 1054.81311 DYNA INTERN> 85.41272 114.72314 0.00000 45.64005 38.28658 DYNA EXTERN> -177.99777 -1179.63059 0.00000 -156.63334 0.00000 DYNA PRESS> 0.00000 -703.20874 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 -986.63126 261.24828 -1247.87954 316.40460 DYNA PROP> 20.58589 -983.63886 267.96393 2.99240 34.02032 DYNA INTERN> 68.26420 114.87303 0.00000 37.79606 39.58678 DYNA EXTERN> -171.08309 -1182.28313 0.00000 -155.03340 0.00000 DYNA PRESS> 0.00000 -22.68022 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 -985.52096 243.70969 -1229.23066 295.16317 DYNA PROP> 22.23762 -983.70025 251.40726 1.82071 570.96087 DYNA INTERN> 85.91730 118.13317 0.00000 39.48810 39.43560 DYNA EXTERN> -185.23665 -1173.97894 0.00000 -152.98924 0.00000 DYNA PRESS> 0.00000 -380.64058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98542 OLD TEMPERATURE - 295.1632 NEW TEMPERATURE - 286.6187 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.3649931 VELOCITY : -1.45450365E-14 -2.42526703E-15 -1.73679423E-03 ANGULAR MOMENTUM : -724.71086 -471.60861 4.53595692E-10 KINETIC ENERGY : 5.30468433E-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> 1041800 2083.60000 -994.03437 235.19628 -1229.23066 284.85236 DYNA PROP> 22.23762 -991.46356 242.89214 2.57081 570.13364 DYNA INTERN> 85.91730 118.13317 0.00000 39.48810 39.43560 DYNA EXTERN> -185.23665 -1173.97894 0.00000 -152.98924 0.00000 DYNA PRESS> 0.00000 -380.08909 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 -993.86332 246.08494 -1239.94826 298.03989 DYNA PROP> 22.88582 -992.34422 253.99739 1.51910 301.39581 DYNA INTERN> 87.45265 111.90416 0.00000 38.38963 36.95036 DYNA EXTERN> -189.03871 -1176.26057 0.00000 -149.34579 0.00000 DYNA PRESS> 0.00000 -200.93054 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 -995.07852 262.21445 -1257.29297 317.57476 DYNA PROP> 21.30574 -992.32141 269.00827 2.75711 76.72359 DYNA INTERN> 74.30232 103.77986 0.00000 45.87269 31.59469 DYNA EXTERN> -180.74338 -1186.25289 0.00000 -145.84627 0.00000 DYNA PRESS> 0.00000 -51.14906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -985.84085 249.68662 -1235.52747 302.40198 AVER PROP> 21.61794 -983.44186 256.88286 2.39899 264.04116 AVER INTERN> 82.88692 112.34557 0.00000 39.12861 36.16302 AVER EXTERN> -174.77475 -1176.83841 0.00000 -154.43842 0.00000 AVER PRESS> 0.00000 -176.02744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2084.00000 5.87143 9.31232 10.57855 11.27839 FLUC PROP> 0.72568 5.88019 9.06131 0.47295 280.02163 FLUC INTERN> 6.48564 7.57846 0.00000 3.95859 4.05272 FLUC EXTERN> 9.08464 7.06818 0.00000 2.94166 0.00000 FLUC PRESS> 0.00000 186.68109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.78026046E-02 -1.78026046E-02 E AT STEP 0 : -974.53166 -974.53166 CORR. COEFFICIENT : -0.87397965 -0.87397965 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.07852 262.21445 -1257.29297 317.57476 DYNA PROP> 21.30574 -992.22781 269.00827 2.85071 76.72359 DYNA INTERN> 74.30232 103.77986 0.00000 45.87269 31.59469 DYNA EXTERN> -180.74338 -1186.25289 0.00000 -145.84627 0.00000 DYNA PRESS> 0.00000 -51.14906 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 -994.72977 244.51995 -1239.24972 296.14449 DYNA PROP> 21.62371 -992.29630 251.58307 2.43347 -140.73761 DYNA INTERN> 79.30474 118.04324 0.00000 33.82097 30.98515 DYNA EXTERN> -165.60620 -1194.22921 0.00000 -141.56841 0.00000 DYNA PRESS> 0.00000 93.82507 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 -994.38356 243.71414 -1238.09770 295.16856 DYNA PROP> 22.32056 -992.38776 251.16773 1.99580 -65.45092 DYNA INTERN> 89.05630 117.12177 0.00000 37.99041 30.12427 DYNA EXTERN> -182.19316 -1186.49321 0.00000 -143.70408 0.00000 DYNA PRESS> 0.00000 43.63395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.38356 243.71414 -1238.09770 295.16856 DYNA PROP> 22.32056 -994.22581 251.16773 0.15775 -65.45092 DYNA INTERN> 89.05630 117.12177 0.00000 37.99041 30.12427 DYNA EXTERN> -182.19316 -1186.49321 0.00000 -143.70408 0.00000 DYNA PRESS> 0.00000 43.63395 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 -994.79863 240.29154 -1235.09017 291.02335 DYNA PROP> 21.11143 -992.24124 247.15906 2.55740 374.57068 DYNA INTERN> 85.08300 113.54709 0.00000 33.67398 37.87826 DYNA EXTERN> -182.39930 -1176.68732 0.00000 -146.18588 0.00000 DYNA PRESS> 0.00000 -249.71379 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 -994.77188 251.90311 -1246.67499 305.08643 DYNA PROP> 21.02300 -992.29019 258.89138 2.48169 366.83633 DYNA INTERN> 71.68727 112.64354 0.00000 37.43012 40.46994 DYNA EXTERN> -181.45232 -1179.02192 0.00000 -148.43162 0.00000 DYNA PRESS> 0.00000 -244.55756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.77188 251.90311 -1246.67499 305.08643 DYNA PROP> 21.02300 -993.32893 258.89138 1.44294 366.83633 DYNA INTERN> 71.68727 112.64354 0.00000 37.43012 40.46994 DYNA EXTERN> -181.45232 -1179.02192 0.00000 -148.43162 0.00000 DYNA PRESS> 0.00000 -244.55756 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 -995.39706 250.64764 -1246.04470 303.56590 DYNA PROP> 20.54509 -992.22656 257.16400 3.17051 442.64621 DYNA INTERN> 79.11494 115.01781 0.00000 38.25976 35.38186 DYNA EXTERN> -177.08286 -1191.91697 0.00000 -144.81926 0.00000 DYNA PRESS> 0.00000 -295.09747 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 -994.43513 239.78611 -1234.22124 290.41121 DYNA PROP> 22.34567 -992.29752 247.16208 2.13761 301.18816 DYNA INTERN> 78.35248 117.72927 0.00000 42.30239 36.76781 DYNA EXTERN> -172.34972 -1193.31690 0.00000 -143.70657 0.00000 DYNA PRESS> 0.00000 -200.79211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -994.43513 239.78611 -1234.22124 290.41121 DYNA PROP> 22.34567 -992.61554 247.16208 1.81959 301.18816 DYNA INTERN> 78.35248 117.72927 0.00000 42.30239 36.76781 DYNA EXTERN> -172.34972 -1193.31690 0.00000 -143.70657 0.00000 DYNA PRESS> 0.00000 -200.79211 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 -994.70150 244.73103 -1239.43253 296.40014 DYNA PROP> 21.90658 -992.41043 251.89048 2.29106 614.13009 DYNA INTERN> 85.01901 117.55406 0.00000 42.17489 35.16053 DYNA EXTERN> -185.41988 -1185.54950 0.00000 -148.37163 0.00000 DYNA PRESS> 0.00000 -409.42006 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 -993.80071 225.77246 -1219.57317 273.43891 DYNA PROP> 23.42414 -992.49612 234.13888 1.30460 572.83179 DYNA INTERN> 100.77457 104.47130 0.00000 43.49689 41.06126 DYNA EXTERN> -186.87805 -1172.57569 0.00000 -149.92345 0.00000 DYNA PRESS> 0.00000 -381.88786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98707 OLD TEMPERATURE - 273.4389 NEW TEMPERATURE - 266.4133 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.9511154 VELOCITY : -2.08487358E-14 -7.28413449E-16 1.49792719E-02 ANGULAR MOMENTUM : 68.556668 -61.319089 4.47624986E-11 KINETIC ENERGY : 0.39458831 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.02762 219.54555 -1219.57317 265.89734 DYNA PROP> 23.42414 -997.23749 227.91078 2.79013 572.15289 DYNA INTERN> 100.77457 104.47130 0.00000 43.49689 41.06126 DYNA EXTERN> -186.87805 -1172.57569 0.00000 -149.92345 0.00000 DYNA PRESS> 0.00000 -381.43526 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 -1001.15770 238.75121 -1239.90892 289.15782 DYNA PROP> 21.18310 -998.69775 245.86745 2.45996 -2.77507 DYNA INTERN> 75.63880 114.81885 0.00000 37.26208 43.03133 DYNA EXTERN> -173.90962 -1190.80290 0.00000 -145.94745 0.00000 DYNA PRESS> 0.00000 1.85005 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 -1000.66074 247.90337 -1248.56411 300.24224 DYNA PROP> 21.84075 -998.71853 255.41308 1.94220 -116.68397 DYNA INTERN> 75.32558 105.39128 0.00000 37.33216 42.51656 DYNA EXTERN> -179.35231 -1182.75595 0.00000 -147.02144 0.00000 DYNA PRESS> 0.00000 77.78931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -995.96881 247.30595 -1243.27475 299.51869 AVER PROP> 21.59302 -993.58610 254.45608 2.38271 243.92283 AVER INTERN> 81.69892 111.05563 0.00000 38.70162 36.21874 AVER EXTERN> -180.07971 -1184.89426 0.00000 -145.97570 0.00000 AVER PRESS> 0.00000 -162.61522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2086.00000 2.60710 8.66626 8.85854 10.49593 FLUC PROP> 0.72064 2.56088 8.39148 0.47720 258.30144 FLUC INTERN> 6.33357 7.58025 0.00000 4.00262 4.54536 FLUC EXTERN> 6.80191 7.54553 0.00000 2.34103 0.00000 FLUC PRESS> 0.00000 172.20096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.20500736E-03 -6.20500736E-03 E AT STEP 0 : -990.48049 -990.48049 CORR. COEFFICIENT : -0.69945956 -0.69945956 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.66074 247.90337 -1248.56411 300.24224 DYNA PROP> 21.84075 -998.21894 255.41308 2.44180 -116.68397 DYNA INTERN> 75.32558 105.39128 0.00000 37.33216 42.51656 DYNA EXTERN> -179.35231 -1182.75595 0.00000 -147.02144 0.00000 DYNA PRESS> 0.00000 77.78931 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 -1001.03247 240.43155 -1241.46402 291.19292 DYNA PROP> 21.69240 -998.64977 247.67290 2.38270 380.70913 DYNA INTERN> 89.66147 109.53001 0.00000 37.88831 38.62223 DYNA EXTERN> -173.53623 -1195.49469 0.00000 -148.13511 0.00000 DYNA PRESS> 0.00000 -253.80609 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 -1000.77179 236.64061 -1237.41241 286.60162 DYNA PROP> 21.62868 -998.71909 244.07315 2.05270 191.13237 DYNA INTERN> 89.07407 118.79553 0.00000 30.54399 33.90007 DYNA EXTERN> -182.60413 -1177.18175 0.00000 -149.94018 0.00000 DYNA PRESS> 0.00000 -127.42158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.77179 236.64061 -1237.41241 286.60162 DYNA PROP> 21.62868 -997.28715 244.07315 3.48465 191.13237 DYNA INTERN> 89.07407 118.79553 0.00000 30.54399 33.90007 DYNA EXTERN> -182.60413 -1177.18175 0.00000 -149.94018 0.00000 DYNA PRESS> 0.00000 -127.42158 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 -1001.51964 242.41345 -1243.93309 293.59326 DYNA PROP> 20.28585 -998.63396 248.93577 2.88568 530.50115 DYNA INTERN> 74.75761 120.58439 0.00000 32.90393 33.76881 DYNA EXTERN> -181.61175 -1174.66955 0.00000 -149.66653 0.00000 DYNA PRESS> 0.00000 -353.66743 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 -1000.56967 238.50855 -1239.07822 288.86393 DYNA PROP> 21.85639 -998.67142 245.83280 1.89825 154.89205 DYNA INTERN> 80.41705 115.45910 0.00000 42.82501 33.21949 DYNA EXTERN> -177.88295 -1184.59223 0.00000 -148.52369 0.00000 DYNA PRESS> 0.00000 -103.26137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.56967 238.50855 -1239.07822 288.86393 DYNA PROP> 21.85639 -997.93615 245.83280 2.63351 154.89205 DYNA INTERN> 80.41705 115.45910 0.00000 42.82501 33.21949 DYNA EXTERN> -177.88295 -1184.59223 0.00000 -148.52369 0.00000 DYNA PRESS> 0.00000 -103.26137 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 -1000.81823 248.71884 -1249.53706 301.22987 DYNA PROP> 21.34749 -998.72990 255.73050 2.08832 478.22770 DYNA INTERN> 86.29042 110.21304 0.00000 43.08844 31.54486 DYNA EXTERN> -179.78400 -1189.48697 0.00000 -151.40286 0.00000 DYNA PRESS> 0.00000 -318.81847 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 -1000.80863 225.20506 -1226.01369 272.75172 DYNA PROP> 21.46595 -998.69992 232.52712 2.10870 602.15443 DYNA INTERN> 82.19470 125.20845 0.00000 40.52915 34.74015 DYNA EXTERN> -175.39446 -1185.10174 0.00000 -148.18993 0.00000 DYNA PRESS> 0.00000 -401.43629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.80863 225.20506 -1226.01369 272.75172 DYNA PROP> 21.46595 -999.36279 232.52712 1.44584 602.15443 DYNA INTERN> 82.19470 125.20845 0.00000 40.52915 34.74015 DYNA EXTERN> -175.39446 -1185.10174 0.00000 -148.18993 0.00000 DYNA PRESS> 0.00000 -401.43629 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 -1001.19633 253.23190 -1254.42823 306.69576 DYNA PROP> 21.44058 -998.63437 260.17004 2.56195 -82.08436 DYNA INTERN> 76.70748 112.27094 0.00000 33.63973 39.61417 DYNA EXTERN> -181.06197 -1190.10193 0.00000 -145.49665 0.00000 DYNA PRESS> 0.00000 54.72291 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 -1000.65983 237.15049 -1237.81032 287.21915 DYNA PROP> 21.42977 -998.70765 244.45572 1.95218 278.91538 DYNA INTERN> 74.89654 118.67008 0.00000 38.52093 43.61853 DYNA EXTERN> -185.87406 -1179.79047 0.00000 -147.85188 0.00000 DYNA PRESS> 0.00000 -185.94359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043800 2087.60000 -1000.65983 237.15049 -1237.81032 287.21915 DYNA PROP> 21.42977 -999.97715 244.45572 0.68268 278.91538 DYNA INTERN> 74.89654 118.67008 0.00000 38.52093 43.61853 DYNA EXTERN> -185.87406 -1179.79047 0.00000 -147.85188 0.00000 DYNA PRESS> 0.00000 -185.94359 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 -1000.86985 241.07229 -1241.94214 291.96894 DYNA PROP> 21.29240 -998.67466 248.19588 2.19519 47.84681 DYNA INTERN> 75.36164 123.76036 0.00000 35.44329 41.37233 DYNA EXTERN> -193.68223 -1178.09973 0.00000 -146.09780 0.00000 DYNA PRESS> 0.00000 -31.89788 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 -1001.35609 244.29517 -1245.65126 295.87226 DYNA PROP> 20.60200 -998.67796 250.92385 2.67813 416.17845 DYNA INTERN> 83.33895 105.07000 0.00000 37.57892 37.28497 DYNA EXTERN> -178.94948 -1180.53346 0.00000 -149.44116 0.00000 DYNA PRESS> 0.00000 -277.45230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1001.01896 244.45918 -1245.47815 296.07090 AVER PROP> 21.28944 -998.67192 251.49792 2.34704 259.24504 AVER INTERN> 80.89184 109.68074 0.00000 37.15918 37.04563 AVER EXTERN> -176.96944 -1185.16568 0.00000 -148.12041 0.00000 AVER PRESS> 0.00000 -172.83002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2088.00000 0.32592 8.05939 8.26456 9.76093 FLUC PROP> 0.60018 0.04433 7.85901 0.35316 272.13907 FLUC INTERN> 6.08139 6.82709 0.00000 3.70233 4.49321 FLUC EXTERN> 7.82600 7.82770 0.00000 1.90550 0.00000 FLUC PRESS> 0.00000 181.42604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27801329E-05 1.27801329E-05 E AT STEP 0 : -998.67832 -998.67832 CORR. COEFFICIENT : 8.32184848E-02 8.32184848E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.35609 244.29517 -1245.65126 295.87226 DYNA PROP> 20.60200 -998.39470 250.92385 2.96139 416.17845 DYNA INTERN> 83.33895 105.07000 0.00000 37.57892 37.28497 DYNA EXTERN> -178.94948 -1180.53346 0.00000 -149.44116 0.00000 DYNA PRESS> 0.00000 -277.45230 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 -1000.77053 240.93649 -1241.70702 291.80447 DYNA PROP> 22.00492 -998.72429 248.16115 2.04624 183.57004 DYNA INTERN> 80.64364 117.94455 0.00000 39.12055 32.56413 DYNA EXTERN> -181.44299 -1181.61900 0.00000 -148.91791 0.00000 DYNA PRESS> 0.00000 -122.38003 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 -1001.52022 259.05630 -1260.57651 313.74984 DYNA PROP> 20.68710 -998.52112 265.25787 2.99909 -8.45997 DYNA INTERN> 76.70111 116.18312 0.00000 32.24183 30.67479 DYNA EXTERN> -170.33704 -1202.47615 0.00000 -143.56418 0.00000 DYNA PRESS> 0.00000 5.63998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.52022 259.05630 -1260.57651 313.74984 DYNA PROP> 20.68710 -1000.69972 265.25787 0.82050 -8.45997 DYNA INTERN> 76.70111 116.18312 0.00000 32.24183 30.67479 DYNA EXTERN> -170.33704 -1202.47615 0.00000 -143.56418 0.00000 DYNA PRESS> 0.00000 5.63998 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 -1000.85466 242.54936 -1243.40402 293.75785 DYNA PROP> 21.46615 -998.62279 249.57458 2.23187 282.55691 DYNA INTERN> 84.78291 116.23937 0.00000 36.91733 32.48942 DYNA EXTERN> -184.49951 -1185.11053 0.00000 -144.22301 0.00000 DYNA PRESS> 0.00000 -188.37128 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 -1000.54076 249.85851 -1250.39927 302.61016 DYNA PROP> 22.01565 -998.53225 257.13859 2.00851 319.86802 DYNA INTERN> 87.92329 99.42247 0.00000 46.26571 30.77286 DYNA EXTERN> -181.25395 -1187.36436 0.00000 -146.16529 0.00000 DYNA PRESS> 0.00000 -213.24534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.54076 249.85851 -1250.39927 302.61016 DYNA PROP> 22.01565 -998.82811 257.13859 1.71265 319.86802 DYNA INTERN> 87.92329 99.42247 0.00000 46.26571 30.77286 DYNA EXTERN> -181.25395 -1187.36436 0.00000 -146.16529 0.00000 DYNA PRESS> 0.00000 -213.24534 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 -1000.85420 250.84026 -1251.69446 303.79918 DYNA PROP> 20.50016 -998.51039 257.44239 2.34381 476.28761 DYNA INTERN> 83.50943 101.04795 0.00000 30.15890 38.05249 DYNA EXTERN> -177.42307 -1178.67639 0.00000 -148.36377 0.00000 DYNA PRESS> 0.00000 -317.52507 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 -1000.62224 229.34818 -1229.97043 277.76957 DYNA PROP> 20.71494 -998.54217 236.20827 2.08007 267.80591 DYNA INTERN> 79.81049 118.20520 0.00000 37.08838 39.29506 DYNA EXTERN> -170.10291 -1182.09060 0.00000 -152.17604 0.00000 DYNA PRESS> 0.00000 -178.53728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.62224 229.34818 -1229.97043 277.76957 DYNA PROP> 20.71494 -997.77291 236.20827 2.84933 267.80591 DYNA INTERN> 79.81049 118.20520 0.00000 37.08838 39.29506 DYNA EXTERN> -170.10291 -1182.09060 0.00000 -152.17604 0.00000 DYNA PRESS> 0.00000 -178.53728 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 -1000.94772 249.03273 -1249.98045 301.61004 DYNA PROP> 20.52443 -998.59816 255.58240 2.34956 260.44048 DYNA INTERN> 74.03254 106.32009 0.00000 36.86375 34.97036 DYNA EXTERN> -176.29679 -1171.02662 0.00000 -154.84378 0.00000 DYNA PRESS> 0.00000 -173.62699 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 -1001.09782 247.49341 -1248.59123 299.74573 DYNA PROP> 20.29484 -998.59563 253.82057 2.50219 -235.33901 DYNA INTERN> 77.03171 116.11732 0.00000 39.86370 38.98769 DYNA EXTERN> -182.68152 -1185.16428 0.00000 -152.74585 0.00000 DYNA PRESS> 0.00000 156.89267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.09782 247.49341 -1248.59123 299.74573 DYNA PROP> 20.29484 -999.06230 253.82057 2.03552 -235.33901 DYNA INTERN> 77.03171 116.11732 0.00000 39.86370 38.98769 DYNA EXTERN> -182.68152 -1185.16428 0.00000 -152.74585 0.00000 DYNA PRESS> 0.00000 156.89267 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 -1000.63833 229.00737 -1229.64571 277.35680 DYNA PROP> 20.11605 -998.53944 235.56477 2.09889 565.51931 DYNA INTERN> 73.71813 122.17623 0.00000 44.89236 41.55880 DYNA EXTERN> -182.32186 -1177.51770 0.00000 -152.15167 0.00000 DYNA PRESS> 0.00000 -377.01287 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 -1000.21990 242.93800 -1243.15790 294.22855 DYNA PROP> 21.53041 -998.68292 250.10190 1.53697 582.90358 DYNA INTERN> 86.85249 98.43407 0.00000 44.36131 33.24935 DYNA EXTERN> -188.09046 -1164.50344 0.00000 -153.46123 0.00000 DYNA PRESS> 0.00000 -388.60239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.85323 243.96307 -1244.81631 295.47004 AVER PROP> 20.92703 -998.59152 250.75164 2.26172 238.68588 AVER INTERN> 80.00225 110.84604 0.00000 39.06986 36.27816 AVER EXTERN> -179.41868 -1182.07263 0.00000 -149.52131 0.00000 AVER PRESS> 0.00000 -159.12392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2090.00000 0.39589 9.01937 9.24586 10.92359 FLUC PROP> 0.69740 0.07720 8.78925 0.42436 248.73531 FLUC INTERN> 6.37443 7.48439 0.00000 4.87746 4.47607 FLUC EXTERN> 7.43863 7.85349 0.00000 3.65414 0.00000 FLUC PRESS> 0.00000 165.82354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.97672174E-05 7.97672174E-05 E AT STEP 0 : -998.63144 -998.63144 CORR. COEFFICIENT : 0.29829154 0.29829154 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.21990 242.93800 -1243.15790 294.22855 DYNA PROP> 21.53041 -998.83548 250.10190 1.38442 582.90358 DYNA INTERN> 86.85249 98.43407 0.00000 44.36131 33.24935 DYNA EXTERN> -188.09046 -1164.50344 0.00000 -153.46123 0.00000 DYNA PRESS> 0.00000 -388.60239 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 -1000.31293 240.44215 -1240.75509 291.20577 DYNA PROP> 21.58855 -998.58658 247.49360 1.72635 157.18411 DYNA INTERN> 86.12897 111.48696 0.00000 39.02897 44.02457 DYNA EXTERN> -196.80592 -1175.36075 0.00000 -149.25788 0.00000 DYNA PRESS> 0.00000 -104.78941 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 -1000.90743 248.54278 -1249.45021 301.01664 DYNA PROP> 20.34544 -998.48462 254.98750 2.42282 686.47298 DYNA INTERN> 77.08640 124.07704 0.00000 33.97189 38.74727 DYNA EXTERN> -179.97476 -1197.28072 0.00000 -146.07734 0.00000 DYNA PRESS> 0.00000 -457.64865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.90743 248.54278 -1249.45021 301.01664 DYNA PROP> 20.34544 -998.99738 254.98750 1.91005 686.47298 DYNA INTERN> 77.08640 124.07704 0.00000 33.97189 38.74727 DYNA EXTERN> -179.97476 -1197.28072 0.00000 -146.07734 0.00000 DYNA PRESS> 0.00000 -457.64865 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 -1000.59023 235.22744 -1235.81767 284.89009 DYNA PROP> 21.38502 -998.53492 242.18301 2.05531 542.29696 DYNA INTERN> 91.62824 116.99465 0.00000 36.50017 40.04284 DYNA EXTERN> -176.26777 -1196.02161 0.00000 -148.69418 0.00000 DYNA PRESS> 0.00000 -361.53131 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 -1001.00329 259.51098 -1260.51427 314.30052 DYNA PROP> 20.21625 -998.53976 265.96471 2.46353 148.47733 DYNA INTERN> 78.77042 111.23464 0.00000 36.78101 29.27317 DYNA EXTERN> -173.69647 -1193.47663 0.00000 -149.40041 0.00000 DYNA PRESS> 0.00000 -98.98489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.00329 259.51098 -1260.51427 314.30052 DYNA PROP> 20.21625 -999.67891 265.96471 1.32438 148.47733 DYNA INTERN> 78.77042 111.23464 0.00000 36.78101 29.27317 DYNA EXTERN> -173.69647 -1193.47663 0.00000 -149.40041 0.00000 DYNA PRESS> 0.00000 -98.98489 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 -1000.80610 234.57063 -1235.37673 284.09461 DYNA PROP> 20.29058 -998.43976 241.05148 2.36634 127.92722 DYNA INTERN> 71.17840 119.13637 0.00000 40.94520 41.89391 DYNA EXTERN> -185.52185 -1175.11398 0.00000 -147.89478 0.00000 DYNA PRESS> 0.00000 -85.28481 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 -1001.06888 248.11415 -1249.18303 300.49752 DYNA PROP> 20.11258 -998.55883 254.48647 2.51005 46.19569 DYNA INTERN> 68.00301 112.41611 0.00000 37.73262 34.08038 DYNA EXTERN> -171.28405 -1176.92744 0.00000 -153.20366 0.00000 DYNA PRESS> 0.00000 -30.79713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.06888 248.11415 -1249.18303 300.49752 DYNA PROP> 20.11258 -996.91961 254.48647 4.14927 46.19569 DYNA INTERN> 68.00301 112.41611 0.00000 37.73262 34.08038 DYNA EXTERN> -171.28405 -1176.92744 0.00000 -153.20366 0.00000 DYNA PRESS> 0.00000 -30.79713 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 -1000.73464 235.67487 -1236.40951 285.43198 DYNA PROP> 20.39280 -998.57313 242.49470 2.16151 537.92742 DYNA INTERN> 75.36429 121.04980 0.00000 34.26198 45.13854 DYNA EXTERN> -182.29397 -1176.52026 0.00000 -153.40990 0.00000 DYNA PRESS> 0.00000 -358.61828 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 -1001.15763 262.76200 -1263.91963 318.23791 DYNA PROP> 20.36882 -998.57637 269.16304 2.58126 432.11653 DYNA INTERN> 77.05834 98.70628 0.00000 37.13768 33.38214 DYNA EXTERN> -179.11208 -1178.17027 0.00000 -152.92173 0.00000 DYNA PRESS> 0.00000 -288.07769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.15763 262.76200 -1263.91963 318.23791 DYNA PROP> 20.36882 -998.92263 269.16304 2.23500 432.11653 DYNA INTERN> 77.05834 98.70628 0.00000 37.13768 33.38214 DYNA EXTERN> -179.11208 -1178.17027 0.00000 -152.92173 0.00000 DYNA PRESS> 0.00000 -288.07769 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 -1000.92459 249.96213 -1250.88672 302.73566 DYNA PROP> 21.03153 -998.52003 256.59894 2.40456 207.60841 DYNA INTERN> 75.92098 110.49108 0.00000 38.64804 30.62845 DYNA EXTERN> -176.31945 -1177.80105 0.00000 -152.45475 0.00000 DYNA PRESS> 0.00000 -138.40560 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 -1000.64019 240.36588 -1241.00607 291.11339 DYNA PROP> 20.99017 -998.37622 247.26111 2.26397 -146.21968 DYNA INTERN> 69.05676 121.50519 0.00000 37.06018 33.86673 DYNA EXTERN> -170.77074 -1185.19033 0.00000 -146.53385 0.00000 DYNA PRESS> 0.00000 97.47978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.77047 244.20481 -1244.97528 295.76282 AVER PROP> 20.72686 -998.53399 250.90963 2.23649 265.13207 AVER INTERN> 77.72586 111.47803 0.00000 37.86266 38.19173 AVER EXTERN> -178.41181 -1181.46999 0.00000 -150.35176 0.00000 AVER PRESS> 0.00000 -176.75471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2092.00000 0.33627 8.77056 8.97501 10.62225 FLUC PROP> 0.56546 0.05431 8.56150 0.36138 270.21358 FLUC INTERN> 5.82365 7.37157 0.00000 4.09023 4.73717 FLUC EXTERN> 7.95466 8.61769 0.00000 2.60404 0.00000 FLUC PRESS> 0.00000 180.14239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80399423E-05 -1.80399423E-05 E AT STEP 0 : -998.52496 -998.52496 CORR. COEFFICIENT : -9.58801629E-02 -9.58801629E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.64019 240.36588 -1241.00607 291.11339 DYNA PROP> 20.99017 -995.39157 247.26111 5.24861 -146.21968 DYNA INTERN> 69.05676 121.50519 0.00000 37.06018 33.86673 DYNA EXTERN> -170.77074 -1185.19033 0.00000 -146.53385 0.00000 DYNA PRESS> 0.00000 97.47978 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 -1000.98719 247.13410 -1248.12129 299.31056 DYNA PROP> 20.38361 -998.41876 253.66616 2.56844 215.44368 DYNA INTERN> 79.78616 110.93767 0.00000 40.20498 36.90378 DYNA EXTERN> -188.04773 -1178.41278 0.00000 -149.49337 0.00000 DYNA PRESS> 0.00000 -143.62912 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 -1001.22507 256.46678 -1257.69185 310.61361 DYNA PROP> 20.00097 -998.37064 262.99506 2.85443 79.45080 DYNA INTERN> 70.40400 116.80693 0.00000 37.45230 32.58185 DYNA EXTERN> -174.70546 -1192.13457 0.00000 -148.09690 0.00000 DYNA PRESS> 0.00000 -52.96720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.22507 256.46678 -1257.69185 310.61361 DYNA PROP> 20.00097 -998.31999 262.99506 2.90507 79.45080 DYNA INTERN> 70.40400 116.80693 0.00000 37.45230 32.58185 DYNA EXTERN> -174.70546 -1192.13457 0.00000 -148.09690 0.00000 DYNA PRESS> 0.00000 -52.96720 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 -1000.99774 249.89925 -1250.89699 302.65950 DYNA PROP> 20.32347 -998.44938 256.66697 2.54837 493.23681 DYNA INTERN> 75.72379 108.46274 0.00000 33.65487 38.55362 DYNA EXTERN> -178.37310 -1180.05524 0.00000 -148.86368 0.00000 DYNA PRESS> 0.00000 -328.82454 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 -1001.17326 251.09355 -1252.26681 304.10595 DYNA PROP> 20.47989 -998.49340 257.47922 2.67986 384.11547 DYNA INTERN> 75.72496 107.52925 0.00000 38.91994 32.88478 DYNA EXTERN> -181.10314 -1178.49779 0.00000 -147.72479 0.00000 DYNA PRESS> 0.00000 -256.07698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.17326 251.09355 -1252.26681 304.10595 DYNA PROP> 20.47989 -1000.32749 257.47922 0.84577 384.11547 DYNA INTERN> 75.72496 107.52925 0.00000 38.91994 32.88478 DYNA EXTERN> -181.10314 -1178.49779 0.00000 -147.72479 0.00000 DYNA PRESS> 0.00000 -256.07698 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 -1000.53799 247.60069 -1248.13868 299.87566 DYNA PROP> 21.63813 -998.48613 254.86155 2.05186 136.21881 DYNA INTERN> 78.22691 116.76091 0.00000 33.35144 35.45217 DYNA EXTERN> -183.88802 -1179.68396 0.00000 -148.35813 0.00000 DYNA PRESS> 0.00000 -90.81254 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 -1000.92521 249.79543 -1250.72063 302.53376 DYNA PROP> 21.30106 -998.53790 256.91464 2.38730 -213.33351 DYNA INTERN> 75.37432 116.32910 0.00000 40.46437 35.80701 DYNA EXTERN> -179.30531 -1193.05735 0.00000 -146.33276 0.00000 DYNA PRESS> 0.00000 142.22234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.92521 249.79543 -1250.72063 302.53376 DYNA PROP> 21.30106 -998.40939 256.91464 2.51582 -213.33351 DYNA INTERN> 75.37432 116.32910 0.00000 40.46437 35.80701 DYNA EXTERN> -179.30531 -1193.05735 0.00000 -146.33276 0.00000 DYNA PRESS> 0.00000 142.22234 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 -1000.44997 227.36961 -1227.81958 275.37326 DYNA PROP> 22.47227 -998.60734 235.17536 1.84263 351.38666 DYNA INTERN> 88.71798 118.99422 0.00000 36.64731 36.93490 DYNA EXTERN> -178.83337 -1183.94444 0.00000 -146.33619 0.00000 DYNA PRESS> 0.00000 -234.25778 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 -1000.67875 247.13435 -1247.81310 299.31085 DYNA PROP> 21.39850 -998.50088 254.59036 2.17788 57.65805 DYNA INTERN> 79.48878 112.70598 0.00000 40.31112 34.94454 DYNA EXTERN> -181.16904 -1189.25010 0.00000 -144.84438 0.00000 DYNA PRESS> 0.00000 -38.43870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.67875 247.13435 -1247.81310 299.31085 DYNA PROP> 21.39850 -999.23311 254.59036 1.44564 57.65805 DYNA INTERN> 79.48878 112.70598 0.00000 40.31112 34.94454 DYNA EXTERN> -181.16904 -1189.25010 0.00000 -144.84438 0.00000 DYNA PRESS> 0.00000 -38.43870 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 -1000.50198 234.12829 -1234.63027 283.55889 DYNA PROP> 22.23533 -998.44172 241.86530 2.06026 664.46763 DYNA INTERN> 87.92640 127.78470 0.00000 32.26383 36.13929 DYNA EXTERN> -188.90811 -1184.93545 0.00000 -144.90093 0.00000 DYNA PRESS> 0.00000 -442.97842 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 -1001.59679 257.13631 -1258.73310 311.42449 DYNA PROP> 20.05911 -998.35000 263.71048 3.24679 127.15952 DYNA INTERN> 68.85985 105.66439 0.00000 34.47873 39.11845 DYNA EXTERN> -179.95909 -1183.05941 0.00000 -143.83602 0.00000 DYNA PRESS> 0.00000 -84.77301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.83137 244.64396 -1245.47533 296.29469 AVER PROP> 21.17440 -998.47461 251.71602 2.35676 238.28586 AVER INTERN> 79.42875 112.14714 0.00000 38.86428 36.64321 AVER EXTERN> -181.21500 -1184.11767 0.00000 -147.22604 0.00000 AVER PRESS> 0.00000 -158.85724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2094.00000 0.35665 8.23773 8.45197 9.97693 FLUC PROP> 0.69202 0.06271 8.02435 0.38406 251.33337 FLUC INTERN> 6.20242 7.32139 0.00000 4.49790 4.25167 FLUC EXTERN> 6.80245 7.11557 0.00000 2.11979 0.00000 FLUC PRESS> 0.00000 167.55558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05224082E-05 -1.05224082E-05 E AT STEP 0 : -998.46935 -998.46935 CORR. COEFFICIENT : -4.84356444E-02 -4.84356444E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1001.59679 257.13631 -1258.73310 311.42449 DYNA PROP> 20.05911 -999.52562 263.71048 2.07117 127.15952 DYNA INTERN> 68.85985 105.66439 0.00000 34.47873 39.11845 DYNA EXTERN> -179.95909 -1183.05941 0.00000 -143.83602 0.00000 DYNA PRESS> 0.00000 -84.77301 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 -1001.00825 235.56884 -1236.57709 285.30356 DYNA PROP> 21.29905 -998.46988 242.99719 2.53837 239.89824 DYNA INTERN> 76.90183 115.69803 0.00000 44.00967 36.07481 DYNA EXTERN> -178.85936 -1184.56593 0.00000 -145.83615 0.00000 DYNA PRESS> 0.00000 -159.93216 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 -1001.07743 239.33354 -1240.41097 289.86309 DYNA PROP> 21.50340 -998.52898 246.62957 2.54845 112.76416 DYNA INTERN> 80.06678 112.56471 0.00000 34.72588 34.40227 DYNA EXTERN> -179.56314 -1171.70194 0.00000 -150.90553 0.00000 DYNA PRESS> 0.00000 -75.17611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04246 OLD TEMPERATURE - 289.8631 NEW TEMPERATURE - 314.9983 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.0945897 VELOCITY : -2.25023127E-14 -4.56904249E-14 1.14678736E-02 ANGULAR MOMENTUM : 173.06414 470.20596 1.95976193E-10 KINETIC ENERGY : 0.23127495 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -981.09762 259.31335 -1240.41097 314.06116 DYNA PROP> 21.50340 -978.66323 266.61476 2.43440 115.55986 DYNA INTERN> 80.06678 112.56471 0.00000 34.72588 34.40227 DYNA EXTERN> -179.56314 -1171.70194 0.00000 -150.90553 0.00000 DYNA PRESS> 0.00000 -77.03991 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 -980.41884 265.02202 -1245.44086 320.97508 DYNA PROP> 22.87206 -978.13036 272.89914 2.28848 468.66993 DYNA INTERN> 93.89435 105.76221 0.00000 34.76046 41.69971 DYNA EXTERN> -184.91665 -1187.56058 0.00000 -149.08036 0.00000 DYNA PRESS> 0.00000 -312.44662 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 -979.92445 249.69502 -1229.61946 302.41215 DYNA PROP> 23.26256 -978.02679 257.93392 1.89766 424.46697 DYNA INTERN> 93.29344 111.79435 0.00000 33.48560 41.05581 DYNA EXTERN> -181.00429 -1179.45896 0.00000 -148.78542 0.00000 DYNA PRESS> 0.00000 -282.97798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96823 OLD TEMPERATURE - 302.4121 NEW TEMPERATURE - 283.5025 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -2.0699443 VELOCITY : 2.39900425E-16 -7.59474241E-15 4.83360954E-03 ANGULAR MOMENTUM : 27.494165 172.85222 -2.93046693E-11 KINETIC ENERGY : 4.10871425E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.65549 233.96397 -1229.61946 283.35987 DYNA PROP> 23.26256 -992.90815 242.19910 2.74734 422.67848 DYNA INTERN> 93.29344 111.79435 0.00000 33.48560 41.05581 DYNA EXTERN> -181.00429 -1179.45896 0.00000 -148.78542 0.00000 DYNA PRESS> 0.00000 -281.78565 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 -996.44787 247.10256 -1243.55042 299.27236 DYNA PROP> 21.33677 -994.02234 254.34251 2.42552 -73.20165 DYNA INTERN> 78.36146 117.92455 0.00000 32.66518 34.45289 DYNA EXTERN> -177.63301 -1184.28101 0.00000 -145.04048 0.00000 DYNA PRESS> 0.00000 48.80110 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 -995.94595 240.42980 -1236.37574 291.19080 DYNA PROP> 22.81725 -994.14766 248.56544 1.79829 -32.32091 DYNA INTERN> 98.82072 109.49620 0.00000 42.19856 31.05086 DYNA EXTERN> -175.28207 -1198.10168 0.00000 -144.55835 0.00000 DYNA PRESS> 0.00000 21.54728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.94595 240.42980 -1236.37574 291.19080 DYNA PROP> 22.81725 -994.42253 248.56544 1.52342 -32.32091 DYNA INTERN> 98.82072 109.49620 0.00000 42.19856 31.05086 DYNA EXTERN> -175.28207 -1198.10168 0.00000 -144.55835 0.00000 DYNA PRESS> 0.00000 21.54728 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 -996.57285 245.05591 -1241.62876 296.79361 DYNA PROP> 22.32573 -994.09270 252.68000 2.48015 515.87822 DYNA INTERN> 86.97663 104.75286 0.00000 37.61398 42.46654 DYNA EXTERN> -192.79835 -1169.04904 0.00000 -151.59139 0.00000 DYNA PRESS> 0.00000 -343.91881 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 -996.37567 223.82233 -1220.19800 271.07707 DYNA PROP> 22.25357 -994.18581 231.51317 2.18986 370.48334 DYNA INTERN> 80.77128 131.66691 0.00000 49.67931 40.71109 DYNA EXTERN> -183.73961 -1186.66810 0.00000 -152.61887 0.00000 DYNA PRESS> 0.00000 -246.98889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37567 223.82233 -1220.19800 271.07707 DYNA PROP> 22.25357 -994.01551 231.51317 2.36016 370.48334 DYNA INTERN> 80.77128 131.66691 0.00000 49.67931 40.71109 DYNA EXTERN> -183.73961 -1186.66810 0.00000 -152.61887 0.00000 DYNA PRESS> 0.00000 -246.98889 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 -996.84166 250.11717 -1246.95883 302.92343 DYNA PROP> 21.20690 -994.09053 257.13300 2.75113 -28.03573 DYNA INTERN> 73.98475 110.27523 0.00000 38.00894 38.78420 DYNA EXTERN> -183.60407 -1174.02934 0.00000 -150.37854 0.00000 DYNA PRESS> 0.00000 18.69048 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 -995.99487 243.01233 -1239.00720 294.31857 DYNA PROP> 22.48631 -994.14296 250.99952 1.85191 607.79748 DYNA INTERN> 96.10921 117.93150 0.00000 37.14972 27.79174 DYNA EXTERN> -187.14954 -1180.69857 0.00000 -150.14127 0.00000 DYNA PRESS> 0.00000 -405.19832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -994.24050 246.40751 -1240.64801 298.43057 AVER PROP> 21.84763 -991.74861 253.88528 2.49189 267.10570 AVER INTERN> 82.89588 112.68567 0.00000 38.78480 35.43299 AVER EXTERN> -180.21583 -1181.76036 0.00000 -148.47117 0.00000 AVER PRESS> 0.00000 -178.07047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2096.00000 7.04072 10.31198 9.19459 12.48910 FLUC PROP> 0.60573 7.05948 10.17830 0.38768 242.07137 FLUC INTERN> 6.05119 7.31119 0.00000 4.56916 4.11541 FLUC EXTERN> 6.80246 7.15045 0.00000 2.58487 0.00000 FLUC PRESS> 0.00000 161.38091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.51046055E-03 -3.51046055E-03 E AT STEP 0 : -989.99162 -989.99162 CORR. COEFFICIENT : -0.14354903 -0.14354903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.99487 243.01233 -1239.00720 294.31857 DYNA PROP> 22.48631 -992.86874 250.99952 3.12613 607.79748 DYNA INTERN> 96.10921 117.93150 0.00000 37.14972 27.79174 DYNA EXTERN> -187.14954 -1180.69857 0.00000 -150.14127 0.00000 DYNA PRESS> 0.00000 -405.19832 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 -996.44406 255.89842 -1252.34248 309.92525 DYNA PROP> 21.64727 -994.02094 263.38430 2.42312 187.23451 DYNA INTERN> 76.63821 104.29647 0.00000 39.88011 35.51475 DYNA EXTERN> -184.74431 -1174.62926 0.00000 -149.29845 0.00000 DYNA PRESS> 0.00000 -124.82300 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 -996.37574 243.32662 -1239.70236 294.69922 DYNA PROP> 22.28117 -994.04269 250.96608 2.33305 647.72482 DYNA INTERN> 90.96658 110.77874 0.00000 41.20677 39.71984 DYNA EXTERN> -180.36157 -1194.56296 0.00000 -147.44977 0.00000 DYNA PRESS> 0.00000 -431.81654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.37574 243.32662 -1239.70236 294.69922 DYNA PROP> 22.28117 -992.67804 250.96608 3.69769 647.72482 DYNA INTERN> 90.96658 110.77874 0.00000 41.20677 39.71984 DYNA EXTERN> -180.36157 -1194.56296 0.00000 -147.44977 0.00000 DYNA PRESS> 0.00000 -431.81654 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 -996.76644 243.87356 -1240.64001 295.36164 DYNA PROP> 21.72791 -994.06094 251.03839 2.70551 227.02200 DYNA INTERN> 81.12281 106.93699 0.00000 44.49188 40.16444 DYNA EXTERN> -181.00695 -1183.83450 0.00000 -148.51466 0.00000 DYNA PRESS> 0.00000 -151.34800 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 -996.43845 247.03039 -1243.46884 299.18495 DYNA PROP> 22.23342 -994.03932 254.46835 2.39913 169.86805 DYNA INTERN> 86.87187 101.12342 0.00000 36.08100 38.52087 DYNA EXTERN> -175.67644 -1182.53650 0.00000 -147.85305 0.00000 DYNA PRESS> 0.00000 -113.24536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.43845 247.03039 -1243.46884 299.18495 DYNA PROP> 22.23342 -993.92243 254.46835 2.51602 169.86805 DYNA INTERN> 86.87187 101.12342 0.00000 36.08100 38.52087 DYNA EXTERN> -175.67644 -1182.53650 0.00000 -147.85305 0.00000 DYNA PRESS> 0.00000 -113.24536 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 -996.81615 237.94715 -1234.76330 288.18400 DYNA PROP> 21.88372 -994.04666 245.16503 2.76949 263.98344 DYNA INTERN> 88.45969 109.40581 0.00000 34.27297 29.80640 DYNA EXTERN> -168.96898 -1176.79410 0.00000 -150.94509 0.00000 DYNA PRESS> 0.00000 -175.98896 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 -996.24121 238.72866 -1234.96988 289.13051 DYNA PROP> 22.27891 -994.09004 246.20145 2.15118 192.84316 DYNA INTERN> 92.92514 104.72514 0.00000 38.00421 34.57347 DYNA EXTERN> -183.25630 -1169.98041 0.00000 -151.96112 0.00000 DYNA PRESS> 0.00000 -128.56211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.24121 238.72866 -1234.96988 289.13051 DYNA PROP> 22.27891 -993.44557 246.20145 2.79565 192.84316 DYNA INTERN> 92.92514 104.72514 0.00000 38.00421 34.57347 DYNA EXTERN> -183.25630 -1169.98041 0.00000 -151.96112 0.00000 DYNA PRESS> 0.00000 -128.56211 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 -996.65498 252.46229 -1249.11727 305.76366 DYNA PROP> 21.33924 -994.07231 259.53334 2.58267 245.02328 DYNA INTERN> 79.16830 116.16253 0.00000 37.19466 35.39296 DYNA EXTERN> -190.33202 -1173.35238 0.00000 -153.35132 0.00000 DYNA PRESS> 0.00000 -163.34886 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 -996.45835 238.27864 -1234.73699 288.58548 DYNA PROP> 21.99241 -993.97831 245.58641 2.48003 460.95981 DYNA INTERN> 86.90510 119.50471 0.00000 40.68739 39.09961 DYNA EXTERN> -183.08248 -1187.83995 0.00000 -150.01138 0.00000 DYNA PRESS> 0.00000 -307.30654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048800 2097.60000 -996.45835 238.27864 -1234.73699 288.58548 DYNA PROP> 21.99241 -995.36640 245.58641 1.09195 460.95981 DYNA INTERN> 86.90510 119.50471 0.00000 40.68739 39.09961 DYNA EXTERN> -183.08248 -1187.83995 0.00000 -150.01138 0.00000 DYNA PRESS> 0.00000 -307.30654 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 -995.89478 231.15384 -1227.04862 279.95645 DYNA PROP> 22.74917 -993.97632 238.79540 1.91846 321.71613 DYNA INTERN> 96.83929 111.12539 0.00000 47.65832 35.05913 DYNA EXTERN> -178.93763 -1192.50703 0.00000 -146.28609 0.00000 DYNA PRESS> 0.00000 -214.47742 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 -996.47065 245.97948 -1242.45013 297.91217 DYNA PROP> 21.81675 -994.03820 253.27200 2.43245 762.01256 DYNA INTERN> 83.32905 123.70684 0.00000 32.05910 32.75398 DYNA EXTERN> -186.74147 -1177.97984 0.00000 -149.57778 0.00000 DYNA PRESS> 0.00000 -508.00838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.47578 246.45475 -1242.93053 298.48778 AVER PROP> 21.80487 -994.02346 253.81231 2.45232 248.35613 AVER INTERN> 83.88196 112.96125 0.00000 38.83759 35.86497 AVER EXTERN> -179.77207 -1185.44340 0.00000 -149.26084 0.00000 AVER PRESS> 0.00000 -165.57075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2098.00000 0.38295 8.45703 8.70886 10.24253 FLUC PROP> 0.61917 0.07334 8.22236 0.40851 252.71985 FLUC INTERN> 6.14670 6.75980 0.00000 4.41229 4.50678 FLUC EXTERN> 6.53911 7.21598 0.00000 2.16732 0.00000 FLUC PRESS> 0.00000 168.47990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.81838633E-05 9.81838633E-05 E AT STEP 0 : -994.07260 -994.07260 CORR. COEFFICIENT : 0.38648949 0.38648949 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47065 245.97948 -1242.45013 297.91217 DYNA PROP> 21.81675 -995.33836 253.27200 1.13229 762.01256 DYNA INTERN> 83.32905 123.70684 0.00000 32.05910 32.75398 DYNA EXTERN> -186.74147 -1177.97984 0.00000 -149.57778 0.00000 DYNA PRESS> 0.00000 -508.00838 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 -996.39751 238.64645 -1235.04395 289.03094 DYNA PROP> 22.42599 -994.13040 246.11791 2.26711 580.48952 DYNA INTERN> 92.91281 113.72350 0.00000 33.22126 31.99799 DYNA EXTERN> -176.37481 -1179.11862 0.00000 -151.40607 0.00000 DYNA PRESS> 0.00000 -386.99301 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 -997.01679 253.18793 -1250.20472 306.64251 DYNA PROP> 21.09446 -994.10984 259.96843 2.90695 74.01733 DYNA INTERN> 72.28815 102.97813 0.00000 45.58009 30.95272 DYNA EXTERN> -178.14531 -1173.75529 0.00000 -150.10321 0.00000 DYNA PRESS> 0.00000 -49.34489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049200 2098.40000 -997.01679 253.18793 -1250.20472 306.64251 DYNA PROP> 21.09446 -996.24090 259.96843 0.77588 74.01733 DYNA INTERN> 72.28815 102.97813 0.00000 45.58009 30.95272 DYNA EXTERN> -178.14531 -1173.75529 0.00000 -150.10321 0.00000 DYNA PRESS> 0.00000 -49.34489 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 -996.59941 243.59704 -1240.19645 295.02673 DYNA PROP> 21.87775 -994.08852 251.01369 2.51090 202.32472 DYNA INTERN> 83.40234 112.63720 0.00000 37.26059 36.22123 DYNA EXTERN> -177.92067 -1182.21921 0.00000 -149.57793 0.00000 DYNA PRESS> 0.00000 -134.88315 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 -996.67244 252.62602 -1249.29846 305.96196 DYNA PROP> 21.70075 -994.10597 259.92156 2.56648 442.43287 DYNA INTERN> 81.86341 109.21206 0.00000 37.32743 32.51160 DYNA EXTERN> -179.95106 -1179.18128 0.00000 -151.08062 0.00000 DYNA PRESS> 0.00000 -294.95525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.67244 252.62602 -1249.29846 305.96196 DYNA PROP> 21.70075 -996.26034 259.92156 0.41210 442.43287 DYNA INTERN> 81.86341 109.21206 0.00000 37.32743 32.51160 DYNA EXTERN> -179.95106 -1179.18128 0.00000 -151.08062 0.00000 DYNA PRESS> 0.00000 -294.95525 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 -996.55597 254.90186 -1251.45783 308.71829 DYNA PROP> 21.87513 -994.01948 262.26306 2.53650 2.62727 DYNA INTERN> 84.90563 114.55870 0.00000 35.20721 34.39599 DYNA EXTERN> -186.34370 -1184.31090 0.00000 -149.87076 0.00000 DYNA PRESS> 0.00000 -1.75152 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 -996.03096 246.78932 -1242.82028 298.89299 DYNA PROP> 22.52928 -993.93652 254.58318 2.09444 513.78929 DYNA INTERN> 86.51258 125.82308 0.00000 37.07126 31.35946 DYNA EXTERN> -192.80830 -1180.87242 0.00000 -149.90594 0.00000 DYNA PRESS> 0.00000 -342.52619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.03096 246.78932 -1242.82028 298.89299 DYNA PROP> 22.52928 -993.80243 254.58318 2.22853 513.78929 DYNA INTERN> 86.51258 125.82308 0.00000 37.07126 31.35946 DYNA EXTERN> -192.80830 -1180.87242 0.00000 -149.90594 0.00000 DYNA PRESS> 0.00000 -342.52619 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 -996.49395 244.12174 -1240.61569 295.66221 DYNA PROP> 22.34892 -993.91166 251.47372 2.58229 389.17798 DYNA INTERN> 86.98384 108.00746 0.00000 36.86588 37.53503 DYNA EXTERN> -177.94700 -1181.61049 0.00000 -150.45041 0.00000 DYNA PRESS> 0.00000 -259.45199 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 -996.13267 251.28708 -1247.41975 304.34034 DYNA PROP> 22.31549 -994.07163 259.05349 2.06104 593.84270 DYNA INTERN> 94.10614 108.24820 0.00000 34.89562 28.87713 DYNA EXTERN> -180.88222 -1183.80557 0.00000 -148.85905 0.00000 DYNA PRESS> 0.00000 -395.89513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.13267 251.28708 -1247.41975 304.34034 DYNA PROP> 22.31549 -993.79140 259.05349 2.34127 593.84270 DYNA INTERN> 94.10614 108.24820 0.00000 34.89562 28.87713 DYNA EXTERN> -180.88222 -1183.80557 0.00000 -148.85905 0.00000 DYNA PRESS> 0.00000 -395.89513 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 -996.56809 242.64908 -1239.21716 293.87863 DYNA PROP> 21.81213 -994.11583 250.03099 2.45225 531.84413 DYNA INTERN> 84.01144 107.93053 0.00000 34.83690 31.09118 DYNA EXTERN> -175.83671 -1173.11132 0.00000 -148.13918 0.00000 DYNA PRESS> 0.00000 -354.56275 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 -996.62259 243.83899 -1240.46158 295.31976 DYNA PROP> 21.38790 -994.06670 251.25244 2.55589 642.81945 DYNA INTERN> 77.54703 126.50730 0.00000 38.17597 39.06545 DYNA EXTERN> -191.63384 -1185.47699 0.00000 -144.64649 0.00000 DYNA PRESS> 0.00000 -428.54630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.49964 245.92905 -1242.42869 297.85109 AVER PROP> 21.76874 -994.04068 253.30610 2.45896 261.55182 AVER INTERN> 84.25321 114.10779 0.00000 38.50160 33.99347 AVER EXTERN> -183.32142 -1180.57696 0.00000 -149.38639 0.00000 AVER PRESS> 0.00000 -174.36788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2100.00000 0.35610 8.44195 8.67576 10.22427 FLUC PROP> 0.59740 0.09167 8.23598 0.37707 234.97829 FLUC INTERN> 5.84670 6.51502 0.00000 4.18729 3.92680 FLUC EXTERN> 7.32483 6.95281 0.00000 1.49700 0.00000 FLUC PRESS> 0.00000 156.65219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.19986753E-05 8.19986753E-05 E AT STEP 0 : -994.08172 -994.08172 CORR. COEFFICIENT : 0.25821373 0.25821373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.62259 243.83899 -1240.46158 295.31976 DYNA PROP> 21.38790 -995.63821 251.25244 0.98438 642.81945 DYNA INTERN> 77.54703 126.50730 0.00000 38.17597 39.06545 DYNA EXTERN> -191.63384 -1185.47699 0.00000 -144.64649 0.00000 DYNA PRESS> 0.00000 -428.54630 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 -996.84184 240.85125 -1237.69309 291.70123 DYNA PROP> 21.46555 -994.05686 248.05452 2.78498 35.08815 DYNA INTERN> 82.15131 119.52865 0.00000 40.44866 35.47074 DYNA EXTERN> -176.50813 -1195.94865 0.00000 -142.83567 0.00000 DYNA PRESS> 0.00000 -23.39210 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 -996.15637 230.36078 -1226.51715 278.99595 DYNA PROP> 22.42614 -993.97501 237.85063 2.18136 617.29449 DYNA INTERN> 90.77172 117.63486 0.00000 41.65436 39.67678 DYNA EXTERN> -178.94220 -1193.76541 0.00000 -143.54726 0.00000 DYNA PRESS> 0.00000 -411.52966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.15637 230.36078 -1226.51715 278.99595 DYNA PROP> 22.42614 -993.62298 237.85063 2.53339 617.29449 DYNA INTERN> 90.77172 117.63486 0.00000 41.65436 39.67678 DYNA EXTERN> -178.94220 -1193.76541 0.00000 -143.54726 0.00000 DYNA PRESS> 0.00000 -411.52966 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 -996.79001 254.90162 -1251.69164 308.71801 DYNA PROP> 20.95253 -993.99279 261.71830 2.79723 -47.95269 DYNA INTERN> 78.54798 100.94432 0.00000 40.50741 38.97285 DYNA EXTERN> -186.42641 -1179.92428 0.00000 -144.31350 0.00000 DYNA PRESS> 0.00000 31.96846 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 -996.47883 245.81605 -1242.29488 297.71423 DYNA PROP> 21.44453 -994.03195 252.98815 2.44689 383.67929 DYNA INTERN> 73.07333 120.28150 0.00000 34.64180 41.12451 DYNA EXTERN> -189.81340 -1177.05038 0.00000 -144.55225 0.00000 DYNA PRESS> 0.00000 -255.78619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.47883 245.81605 -1242.29488 297.71423 DYNA PROP> 21.44453 -994.86507 252.98815 1.61377 383.67929 DYNA INTERN> 73.07333 120.28150 0.00000 34.64180 41.12451 DYNA EXTERN> -189.81340 -1177.05038 0.00000 -144.55225 0.00000 DYNA PRESS> 0.00000 -255.78619 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 -996.64820 253.47383 -1250.12203 306.98877 DYNA PROP> 21.42384 -994.04098 260.48430 2.60723 529.74397 DYNA INTERN> 78.70217 104.55452 0.00000 47.77267 28.66733 DYNA EXTERN> -175.13686 -1187.30777 0.00000 -147.37409 0.00000 DYNA PRESS> 0.00000 -353.16265 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 -996.70898 247.80581 -1244.51479 300.12408 DYNA PROP> 21.32322 -993.95241 254.72185 2.75657 -114.65470 DYNA INTERN> 81.75740 106.96550 0.00000 43.23094 36.07446 DYNA EXTERN> -183.02408 -1183.18708 0.00000 -146.33191 0.00000 DYNA PRESS> 0.00000 76.43647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.70898 247.80581 -1244.51479 300.12408 DYNA PROP> 21.32322 -991.96092 254.72185 4.74806 -114.65470 DYNA INTERN> 81.75740 106.96550 0.00000 43.23094 36.07446 DYNA EXTERN> -183.02408 -1183.18708 0.00000 -146.33191 0.00000 DYNA PRESS> 0.00000 76.43647 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 -997.02227 263.98928 -1261.01155 319.72431 DYNA PROP> 20.06558 -993.97303 270.43914 3.04924 66.77877 DYNA INTERN> 74.86998 110.13169 0.00000 36.07374 39.31107 DYNA EXTERN> -183.73351 -1192.30226 0.00000 -145.36227 0.00000 DYNA PRESS> 0.00000 -44.51918 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 -996.25503 231.92647 -1228.18149 280.89220 DYNA PROP> 21.97030 -994.03512 239.33878 2.21991 689.12948 DYNA INTERN> 97.71220 114.45162 0.00000 39.60388 38.91453 DYNA EXTERN> -183.45932 -1185.73738 0.00000 -149.66703 0.00000 DYNA PRESS> 0.00000 -459.41965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.25503 231.92647 -1228.18149 280.89220 DYNA PROP> 21.97030 -992.93432 239.33878 3.32071 689.12948 DYNA INTERN> 97.71220 114.45162 0.00000 39.60388 38.91453 DYNA EXTERN> -183.45932 -1185.73738 0.00000 -149.66703 0.00000 DYNA PRESS> 0.00000 -459.41965 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 -997.30108 263.76816 -1261.06925 319.45650 DYNA PROP> 19.94624 -994.02050 270.02960 3.28059 124.80794 DYNA INTERN> 66.58260 106.70087 0.00000 38.51800 39.96641 DYNA EXTERN> -181.06069 -1182.99743 0.00000 -148.77899 0.00000 DYNA PRESS> 0.00000 -83.20529 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 -996.26062 240.32880 -1236.58942 291.06848 DYNA PROP> 21.00502 -994.06954 247.40017 2.19108 -300.30350 DYNA INTERN> 69.31807 126.39177 0.00000 38.70771 41.56591 DYNA EXTERN> -176.46011 -1188.70853 0.00000 -147.40423 0.00000 DYNA PRESS> 0.00000 200.20233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.43473 245.44902 -1241.88375 297.26971 AVER PROP> 21.56472 -994.03844 252.63728 2.39630 243.99730 AVER INTERN> 82.16888 114.12709 0.00000 39.57246 36.80319 AVER EXTERN> -181.17838 -1187.32009 0.00000 -146.05690 0.00000 AVER PRESS> 0.00000 -162.66487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2102.00000 0.37488 8.69959 8.94169 10.53630 FLUC PROP> 0.63291 0.05932 8.46595 0.40711 298.69597 FLUC INTERN> 5.98349 6.94106 0.00000 3.77920 4.28110 FLUC EXTERN> 6.51307 7.93299 0.00000 2.54579 0.00000 FLUC PRESS> 0.00000 199.13064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.38170504E-05 -7.38170504E-05 E AT STEP 0 : -994.00149 -994.00149 CORR. COEFFICIENT : -0.35921315 -0.35921315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.26062 240.32880 -1236.58942 291.06848 DYNA PROP> 21.00502 -994.73770 247.40017 1.52292 -300.30350 DYNA INTERN> 69.31807 126.39177 0.00000 38.70771 41.56591 DYNA EXTERN> -176.46011 -1188.70853 0.00000 -147.40423 0.00000 DYNA PRESS> 0.00000 200.20233 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 -996.12526 239.79034 -1235.91561 290.41634 DYNA PROP> 21.48005 -994.00116 246.83502 2.12410 180.94377 DYNA INTERN> 82.81633 116.00512 0.00000 37.70127 37.81371 DYNA EXTERN> -165.74066 -1197.53985 0.00000 -146.97152 0.00000 DYNA PRESS> 0.00000 -120.62918 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 -996.25970 239.32341 -1235.58311 289.85083 DYNA PROP> 21.28172 -993.98808 246.21760 2.27162 369.07976 DYNA INTERN> 80.73316 122.85874 0.00000 39.85230 45.32117 DYNA EXTERN> -178.57209 -1196.53127 0.00000 -149.24512 0.00000 DYNA PRESS> 0.00000 -246.05317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.25970 239.32341 -1235.58311 289.85083 DYNA PROP> 21.28172 -995.21679 246.21760 1.04291 369.07976 DYNA INTERN> 80.73316 122.85874 0.00000 39.85230 45.32117 DYNA EXTERN> -178.57209 -1196.53127 0.00000 -149.24512 0.00000 DYNA PRESS> 0.00000 -246.05317 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 -996.36890 244.79669 -1241.16559 296.47966 DYNA PROP> 21.40112 -994.00601 251.87694 2.36289 -138.39560 DYNA INTERN> 78.96666 112.33674 0.00000 38.87870 43.13474 DYNA EXTERN> -180.19451 -1184.04888 0.00000 -150.23903 0.00000 DYNA PRESS> 0.00000 92.26374 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 -996.07580 239.43002 -1235.50582 289.97994 DYNA PROP> 21.94793 -993.98719 246.99655 2.08861 31.69586 DYNA INTERN> 76.31108 121.04866 0.00000 40.88366 38.72884 DYNA EXTERN> -171.43583 -1190.87357 0.00000 -150.16865 0.00000 DYNA PRESS> 0.00000 -21.13058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.07580 239.43002 -1235.50582 289.97994 DYNA PROP> 21.94793 -993.46199 246.99655 2.61381 31.69586 DYNA INTERN> 76.31108 121.04866 0.00000 40.88366 38.72884 DYNA EXTERN> -171.43583 -1190.87357 0.00000 -150.16865 0.00000 DYNA PRESS> 0.00000 -21.13058 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 -996.58957 245.71961 -1242.30918 297.59743 DYNA PROP> 21.26805 -993.93922 252.66966 2.65035 25.72697 DYNA INTERN> 85.70869 103.72884 0.00000 36.20031 34.60032 DYNA EXTERN> -177.21977 -1178.56814 0.00000 -146.75942 0.00000 DYNA PRESS> 0.00000 -17.15131 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 -996.46515 239.59773 -1236.06287 290.18306 DYNA PROP> 21.61254 -993.88421 246.70011 2.58094 166.26813 DYNA INTERN> 79.42985 122.75818 0.00000 34.23743 33.90308 DYNA EXTERN> -176.58325 -1185.26200 0.00000 -144.54616 0.00000 DYNA PRESS> 0.00000 -110.84542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46515 239.59773 -1236.06287 290.18306 DYNA PROP> 21.61254 -992.88779 246.70011 3.57736 166.26813 DYNA INTERN> 79.42985 122.75818 0.00000 34.23743 33.90308 DYNA EXTERN> -176.58325 -1185.26200 0.00000 -144.54616 0.00000 DYNA PRESS> 0.00000 -110.84542 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 -996.69533 264.14136 -1260.83669 319.90849 DYNA PROP> 20.75606 -993.96839 270.80678 2.72695 747.13724 DYNA INTERN> 87.02603 102.95094 0.00000 31.42591 33.62484 DYNA EXTERN> -181.59300 -1188.71707 0.00000 -145.55433 0.00000 DYNA PRESS> 0.00000 -498.09150 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 -996.54633 246.49283 -1243.03916 298.53390 DYNA PROP> 21.34372 -994.03329 253.45409 2.51304 973.89913 DYNA INTERN> 93.17081 105.34283 0.00000 29.65009 36.26160 DYNA EXTERN> -184.52979 -1174.35985 0.00000 -148.57487 0.00000 DYNA PRESS> 0.00000 -649.26609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.54633 246.49283 -1243.03916 298.53390 DYNA PROP> 21.34372 -991.29711 253.45409 5.24922 973.89913 DYNA INTERN> 93.17081 105.34283 0.00000 29.65009 36.26160 DYNA EXTERN> -184.52979 -1174.35985 0.00000 -148.57487 0.00000 DYNA PRESS> 0.00000 -649.26609 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 -996.67724 252.30984 -1248.98708 305.57903 DYNA PROP> 21.44586 -994.10273 259.12087 2.57451 336.35980 DYNA INTERN> 88.69172 102.78477 0.00000 37.12686 41.60326 DYNA EXTERN> -182.68350 -1187.23332 0.00000 -149.27686 0.00000 DYNA PRESS> 0.00000 -224.23987 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 -996.20408 239.66755 -1235.87164 290.26763 DYNA PROP> 21.30900 -994.01993 246.91472 2.18415 -586.52142 DYNA INTERN> 80.45325 119.20443 0.00000 29.55128 40.82310 DYNA EXTERN> -175.40195 -1182.27560 0.00000 -148.22615 0.00000 DYNA PRESS> 0.00000 391.01428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.35911 246.84794 -1243.20705 298.96398 AVER PROP> 21.28404 -994.00644 253.90462 2.35266 251.06263 AVER INTERN> 81.91569 113.79453 0.00000 36.66701 37.30357 AVER EXTERN> -180.53802 -1184.31792 0.00000 -148.03190 0.00000 AVER PRESS> 0.00000 -167.37509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2104.00000 0.37283 8.55597 8.80139 10.36236 FLUC PROP> 0.64595 0.06228 8.31897 0.40361 285.31759 FLUC INTERN> 6.60996 7.57376 0.00000 3.77856 4.09079 FLUC EXTERN> 6.99901 7.35648 0.00000 1.89375 0.00000 FLUC PRESS> 0.00000 190.21173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.91439590E-05 -4.91439590E-05 E AT STEP 0 : -993.98185 -993.98185 CORR. COEFFICIENT : -0.22779425 -0.22779425 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.20408 239.66755 -1235.87164 290.26763 DYNA PROP> 21.30900 -993.08129 246.91472 3.12279 -586.52142 DYNA INTERN> 80.45325 119.20443 0.00000 29.55128 40.82310 DYNA EXTERN> -175.40195 -1182.27560 0.00000 -148.22615 0.00000 DYNA PRESS> 0.00000 391.01428 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 -996.43029 250.97920 -1247.40949 303.96746 DYNA PROP> 21.44163 -993.98803 258.08921 2.44226 363.52219 DYNA INTERN> 81.47993 112.10619 0.00000 36.51279 36.12228 DYNA EXTERN> -184.54498 -1180.60188 0.00000 -148.48382 0.00000 DYNA PRESS> 0.00000 -242.34813 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 -996.72152 253.87164 -1250.59316 307.47056 DYNA PROP> 21.01299 -993.97285 260.69729 2.74867 364.69099 DYNA INTERN> 77.54527 125.49903 0.00000 37.20721 27.29983 DYNA EXTERN> -195.78869 -1171.54328 0.00000 -150.81253 0.00000 DYNA PRESS> 0.00000 -243.12732 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> 1052200 2104.40000 -996.72152 253.87164 -1250.59316 307.47056 DYNA PROP> 21.01299 -994.93922 260.69729 1.78231 364.69099 DYNA INTERN> 77.54527 125.49903 0.00000 37.20721 27.29983 DYNA EXTERN> -195.78869 -1171.54328 0.00000 -150.81253 0.00000 DYNA PRESS> 0.00000 -243.12732 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 -996.68502 247.00790 -1243.69292 299.15771 DYNA PROP> 21.15376 -993.89108 253.92332 2.79393 1052.24398 DYNA INTERN> 85.84380 113.61035 0.00000 39.23393 35.73996 DYNA EXTERN> -182.81811 -1182.62764 0.00000 -152.67520 0.00000 DYNA PRESS> 0.00000 -701.49598 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 -996.63595 262.23517 -1258.87112 317.59985 DYNA PROP> 20.78915 -993.91962 268.92890 2.71633 794.55485 DYNA INTERN> 87.61965 105.18087 0.00000 30.95362 37.56836 DYNA EXTERN> -195.73788 -1170.90224 0.00000 -153.55350 0.00000 DYNA PRESS> 0.00000 -529.70324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.63595 262.23517 -1258.87112 317.59985 DYNA PROP> 20.78915 -993.54440 268.92890 3.09155 794.55485 DYNA INTERN> 87.61965 105.18087 0.00000 30.95362 37.56836 DYNA EXTERN> -195.73788 -1170.90224 0.00000 -153.55350 0.00000 DYNA PRESS> 0.00000 -529.70324 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 -996.46094 240.94729 -1237.40823 291.81755 DYNA PROP> 20.42093 -993.87500 247.58911 2.58594 -180.88101 DYNA INTERN> 76.63913 107.93402 0.00000 42.01116 38.34696 DYNA EXTERN> -171.71427 -1180.63685 0.00000 -149.98839 0.00000 DYNA PRESS> 0.00000 120.58734 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 -996.00838 237.12131 -1233.12969 287.18381 DYNA PROP> 21.70193 -993.96561 244.30184 2.04277 -24.46333 DYNA INTERN> 81.20277 112.24888 0.00000 40.07605 45.80773 DYNA EXTERN> -181.28589 -1181.97941 0.00000 -149.19981 0.00000 DYNA PRESS> 0.00000 16.30889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.00838 237.12131 -1233.12969 287.18381 DYNA PROP> 21.70193 -995.45200 244.30184 0.55638 -24.46333 DYNA INTERN> 81.20277 112.24888 0.00000 40.07605 45.80773 DYNA EXTERN> -181.28589 -1181.97941 0.00000 -149.19981 0.00000 DYNA PRESS> 0.00000 16.30889 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 -996.09662 243.29781 -1239.39443 294.66432 DYNA PROP> 21.15440 -993.95005 250.46507 2.14657 440.91420 DYNA INTERN> 72.70362 118.79357 0.00000 36.89979 42.16174 DYNA EXTERN> -189.64822 -1170.49519 0.00000 -149.80974 0.00000 DYNA PRESS> 0.00000 -293.94280 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 -995.96870 236.85741 -1232.82611 286.86418 DYNA PROP> 21.78893 -993.89392 243.99324 2.07478 -50.07135 DYNA INTERN> 92.36488 120.71237 0.00000 32.22861 40.35893 DYNA EXTERN> -175.83340 -1197.41466 0.00000 -145.24285 0.00000 DYNA PRESS> 0.00000 33.38090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.96870 236.85741 -1232.82611 286.86418 DYNA PROP> 21.78893 -994.73351 243.99324 1.23520 -50.07135 DYNA INTERN> 92.36488 120.71237 0.00000 32.22861 40.35893 DYNA EXTERN> -175.83340 -1197.41466 0.00000 -145.24285 0.00000 DYNA PRESS> 0.00000 33.38090 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 -996.47880 254.56242 -1251.04122 308.30719 DYNA PROP> 20.79780 -993.89301 261.32080 2.58579 212.65739 DYNA INTERN> 81.46410 101.16331 0.00000 40.81545 33.98639 DYNA EXTERN> -174.01134 -1187.41331 0.00000 -147.04582 0.00000 DYNA PRESS> 0.00000 -141.77159 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 -996.15781 252.09645 -1248.25426 305.32059 DYNA PROP> 21.08769 -994.02629 259.16954 2.13151 168.44731 DYNA INTERN> 84.99462 106.37777 0.00000 28.22892 38.02993 DYNA EXTERN> -188.98521 -1166.91645 0.00000 -149.98384 0.00000 DYNA PRESS> 0.00000 -112.29821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.27940 247.11772 -1243.39712 299.29072 AVER PROP> 21.11255 -993.93922 254.14045 2.34018 246.37394 AVER INTERN> 81.57117 111.85520 0.00000 36.56072 38.66110 AVER EXTERN> -179.28378 -1183.62845 0.00000 -149.13307 0.00000 AVER PRESS> 0.00000 -164.24929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2106.00000 0.35251 8.26184 8.49328 10.00613 FLUC PROP> 0.61148 0.05894 8.01733 0.37521 307.01707 FLUC INTERN> 6.63148 6.82288 0.00000 3.88274 5.04239 FLUC EXTERN> 6.79476 6.87115 0.00000 2.01533 0.00000 FLUC PRESS> 0.00000 204.67805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.66799609E-05 9.66799609E-05 E AT STEP 0 : -993.98761 -993.98761 CORR. COEFFICIENT : 0.47349093 0.47349093 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.15781 252.09645 -1248.25426 305.32059 DYNA PROP> 21.08769 -995.41332 259.16954 0.74449 168.44731 DYNA INTERN> 84.99462 106.37777 0.00000 28.22892 38.02993 DYNA EXTERN> -188.98521 -1166.91645 0.00000 -149.98384 0.00000 DYNA PRESS> 0.00000 -112.29821 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 -996.55801 241.24276 -1237.80077 292.17540 DYNA PROP> 20.84685 -993.96498 247.89690 2.59304 -93.15592 DYNA INTERN> 77.32053 108.55098 0.00000 36.84102 44.72078 DYNA EXTERN> -185.16197 -1171.64586 0.00000 -148.42626 0.00000 DYNA PRESS> 0.00000 62.10395 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 -996.22140 240.92424 -1237.14564 291.78963 DYNA PROP> 20.91537 -994.02979 248.02969 2.19161 258.10598 DYNA INTERN> 78.32425 117.50208 0.00000 35.81396 42.03380 DYNA EXTERN> -175.90960 -1185.19913 0.00000 -149.71100 0.00000 DYNA PRESS> 0.00000 -172.07066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.22140 240.92424 -1237.14564 291.78963 DYNA PROP> 20.91537 -994.46483 248.02969 1.75656 258.10598 DYNA INTERN> 78.32425 117.50208 0.00000 35.81396 42.03380 DYNA EXTERN> -175.90960 -1185.19913 0.00000 -149.71100 0.00000 DYNA PRESS> 0.00000 -172.07066 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 -996.00114 257.61518 -1253.61631 312.00446 DYNA PROP> 21.24637 -993.90094 264.70343 2.10020 38.31240 DYNA INTERN> 84.02314 102.16802 0.00000 40.97258 32.53000 DYNA EXTERN> -174.85559 -1192.48550 0.00000 -145.96897 0.00000 DYNA PRESS> 0.00000 -25.54160 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 -996.02433 247.42024 -1243.44458 299.65711 DYNA PROP> 21.67386 -993.82361 254.48755 2.20073 732.56912 DYNA INTERN> 91.80660 108.24208 0.00000 37.05890 31.70257 DYNA EXTERN> -176.27348 -1186.98709 0.00000 -148.99416 0.00000 DYNA PRESS> 0.00000 -488.37942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.02433 247.42024 -1243.44458 299.65711 DYNA PROP> 21.67386 -993.86016 254.48755 2.16417 732.56912 DYNA INTERN> 91.80660 108.24208 0.00000 37.05890 31.70257 DYNA EXTERN> -176.27348 -1186.98709 0.00000 -148.99416 0.00000 DYNA PRESS> 0.00000 -488.37942 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 -995.54136 244.50445 -1240.04581 296.12572 DYNA PROP> 22.39293 -993.91691 252.13919 1.62445 -37.03613 DYNA INTERN> 81.54168 105.71283 0.00000 40.51457 30.95292 DYNA EXTERN> -162.44452 -1186.96737 0.00000 -149.35592 0.00000 DYNA PRESS> 0.00000 24.69075 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 -995.85559 228.71213 -1224.56772 276.99922 DYNA PROP> 21.41782 -993.86156 236.09924 1.99403 106.07134 DYNA INTERN> 83.79016 114.66078 0.00000 49.64391 46.92907 DYNA EXTERN> -179.34081 -1187.17285 0.00000 -153.07798 0.00000 DYNA PRESS> 0.00000 -70.71423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.85559 228.71213 -1224.56772 276.99922 DYNA PROP> 21.41782 -994.54605 236.09924 1.30954 106.07134 DYNA INTERN> 83.79016 114.66078 0.00000 49.64391 46.92907 DYNA EXTERN> -179.34081 -1187.17285 0.00000 -153.07798 0.00000 DYNA PRESS> 0.00000 -70.71423 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 -996.22236 244.83021 -1241.05257 296.52026 DYNA PROP> 21.14014 -993.95737 251.83826 2.26499 -5.85412 DYNA INTERN> 83.89314 107.90132 0.00000 43.30623 35.58196 DYNA EXTERN> -182.28678 -1174.60099 0.00000 -154.84745 0.00000 DYNA PRESS> 0.00000 3.90274 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 -995.59746 234.75526 -1230.35273 284.31823 DYNA PROP> 22.00125 -993.95286 242.21598 1.64460 526.81304 DYNA INTERN> 84.41723 126.58731 0.00000 39.63111 39.94801 DYNA EXTERN> -183.43908 -1182.39264 0.00000 -155.10465 0.00000 DYNA PRESS> 0.00000 -351.20869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.59746 234.75526 -1230.35273 284.31823 DYNA PROP> 22.00125 -992.02421 242.21598 3.57325 526.81304 DYNA INTERN> 84.41723 126.58731 0.00000 39.63111 39.94801 DYNA EXTERN> -183.43908 -1182.39264 0.00000 -155.10465 0.00000 DYNA PRESS> 0.00000 -351.20869 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 -995.95122 238.46156 -1234.41279 288.80702 DYNA PROP> 21.01652 -993.96188 245.50385 1.98934 247.08428 DYNA INTERN> 72.81135 113.22287 0.00000 42.00046 41.95976 DYNA EXTERN> -171.07216 -1178.74545 0.00000 -154.58962 0.00000 DYNA PRESS> 0.00000 -164.72285 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 -995.84175 247.65004 -1243.49179 299.93543 DYNA PROP> 21.12902 -993.94236 254.81315 1.89939 -63.10097 DYNA INTERN> 72.63047 120.30277 0.00000 29.82657 36.08921 DYNA EXTERN> -165.07958 -1185.38755 0.00000 -151.87368 0.00000 DYNA PRESS> 0.00000 42.06731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.24458 244.60523 -1240.84981 296.24778 AVER PROP> 20.93977 -993.93449 251.53310 2.31009 265.52783 AVER INTERN> 80.98981 112.87542 0.00000 37.48438 36.01441 AVER EXTERN> -174.38860 -1182.21895 0.00000 -151.60629 0.00000 AVER PRESS> 0.00000 -177.01855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2108.00000 0.35528 8.63565 8.85520 10.45886 FLUC PROP> 0.60308 0.07994 8.43209 0.38006 292.93628 FLUC INTERN> 6.63549 7.59809 0.00000 4.57083 4.31148 FLUC EXTERN> 8.05153 7.43975 0.00000 3.06081 0.00000 FLUC PRESS> 0.00000 195.29085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.11880458E-05 3.11880458E-05 E AT STEP 0 : -993.95010 -993.95010 CORR. COEFFICIENT : 0.11262001 0.11262001 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -995.84175 247.65004 -1243.49179 299.93543 DYNA PROP> 21.12902 -992.26667 254.81315 3.57508 -63.10097 DYNA INTERN> 72.63047 120.30277 0.00000 29.82657 36.08921 DYNA EXTERN> -165.07958 -1185.38755 0.00000 -151.87368 0.00000 DYNA PRESS> 0.00000 42.06731 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 -996.31728 260.97760 -1257.29488 316.07678 DYNA PROP> 20.41548 -993.92205 267.55387 2.39523 320.77698 DYNA INTERN> 86.22440 109.35566 0.00000 28.36450 35.34942 DYNA EXTERN> -165.53791 -1197.19841 0.00000 -153.85254 0.00000 DYNA PRESS> 0.00000 -213.85132 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 -996.42579 261.47380 -1257.89959 316.67774 DYNA PROP> 20.24222 -993.83269 268.04502 2.59310 187.17717 DYNA INTERN> 77.80312 109.61134 0.00000 35.90028 36.03491 DYNA EXTERN> -180.76549 -1186.29470 0.00000 -150.18905 0.00000 DYNA PRESS> 0.00000 -124.78478 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> 1054200 2108.40000 -996.42579 261.47380 -1257.89959 316.67774 DYNA PROP> 20.24222 -994.71232 268.04502 1.71347 187.17717 DYNA INTERN> 77.80312 109.61134 0.00000 35.90028 36.03491 DYNA EXTERN> -180.76549 -1186.29470 0.00000 -150.18905 0.00000 DYNA PRESS> 0.00000 -124.78478 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 -995.84666 237.66593 -1233.51259 287.84341 DYNA PROP> 21.79559 -993.84608 244.94300 2.00058 -95.03338 DYNA INTERN> 82.32959 110.41252 0.00000 37.75672 40.14754 DYNA EXTERN> -176.30322 -1181.56459 0.00000 -146.29114 0.00000 DYNA PRESS> 0.00000 63.35558 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 -996.32580 250.08471 -1246.41051 302.88411 DYNA PROP> 20.07985 -993.72413 256.65712 2.60167 131.02666 DYNA INTERN> 70.31882 118.06485 0.00000 40.71550 37.01831 DYNA EXTERN> -191.62834 -1178.52402 0.00000 -142.37563 0.00000 DYNA PRESS> 0.00000 -87.35110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054400 2108.80000 -996.32580 250.08471 -1246.41051 302.88411 DYNA PROP> 20.07985 -993.29089 256.65712 3.03491 131.02666 DYNA INTERN> 70.31882 118.06485 0.00000 40.71550 37.01831 DYNA EXTERN> -191.62834 -1178.52402 0.00000 -142.37563 0.00000 DYNA PRESS> 0.00000 -87.35110 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 -995.55090 227.54330 -1223.09420 275.58363 DYNA PROP> 21.89495 -993.85033 234.85911 1.70057 319.37009 DYNA INTERN> 88.36816 119.97320 0.00000 42.53411 39.27728 DYNA EXTERN> -183.84278 -1184.97376 0.00000 -144.43041 0.00000 DYNA PRESS> 0.00000 -212.91340 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 -996.10126 243.34926 -1239.45052 294.72664 DYNA PROP> 20.80677 -993.89141 250.24578 2.20985 478.15338 DYNA INTERN> 74.75900 111.75623 0.00000 34.71506 42.63208 DYNA EXTERN> -171.98859 -1185.88522 0.00000 -145.43908 0.00000 DYNA PRESS> 0.00000 -318.76892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.10126 243.34926 -1239.45052 294.72664 DYNA PROP> 20.80677 -992.16932 250.24578 3.93194 478.15338 DYNA INTERN> 74.75900 111.75623 0.00000 34.71506 42.63208 DYNA EXTERN> -171.98859 -1185.88522 0.00000 -145.43908 0.00000 DYNA PRESS> 0.00000 -318.76892 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 -996.34696 242.32884 -1238.67580 293.49078 DYNA PROP> 20.50601 -993.94421 248.95415 2.40275 544.66949 DYNA INTERN> 77.82189 131.95481 0.00000 38.47368 36.11258 DYNA EXTERN> -190.03709 -1184.52552 0.00000 -148.47615 0.00000 DYNA PRESS> 0.00000 -363.11299 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 -996.05169 244.04854 -1240.10023 295.57356 DYNA PROP> 20.53880 -993.95404 250.89379 2.09765 615.66149 DYNA INTERN> 79.91138 111.95246 0.00000 32.24686 32.28799 DYNA EXTERN> -181.50500 -1165.11303 0.00000 -149.88088 0.00000 DYNA PRESS> 0.00000 -410.44099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.05169 244.04854 -1240.10023 295.57356 DYNA PROP> 20.53880 -991.35881 250.89379 4.69288 615.66149 DYNA INTERN> 79.91138 111.95246 0.00000 32.24686 32.28799 DYNA EXTERN> -181.50500 -1165.11303 0.00000 -149.88088 0.00000 DYNA PRESS> 0.00000 -410.44099 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 -996.25293 243.13725 -1239.39018 294.46986 DYNA PROP> 20.13702 -993.91451 249.42108 2.33842 -15.98735 DYNA INTERN> 71.31284 121.80092 0.00000 37.87322 42.60282 DYNA EXTERN> -186.64076 -1179.69785 0.00000 -146.64137 0.00000 DYNA PRESS> 0.00000 10.65823 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 -996.77561 254.15443 -1250.93004 307.81306 DYNA PROP> 19.05007 -993.81181 260.09135 2.96380 753.05803 DYNA INTERN> 78.89321 111.75553 0.00000 42.04748 36.78779 DYNA EXTERN> -187.27141 -1184.93839 0.00000 -148.20425 0.00000 DYNA PRESS> 0.00000 -502.03869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.13537 246.34020 -1242.47557 298.34905 AVER PROP> 20.72113 -993.87773 253.11322 2.25765 242.46781 AVER INTERN> 78.33450 115.07893 0.00000 37.87041 37.45589 AVER EXTERN> -179.97713 -1183.43377 0.00000 -147.80440 0.00000 AVER PRESS> 0.00000 -161.64521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2110.00000 0.35023 8.64860 8.88352 10.47455 FLUC PROP> 0.64110 0.08640 8.43078 0.37666 244.26986 FLUC INTERN> 5.88523 7.47541 0.00000 4.20226 4.43901 FLUC EXTERN> 6.61783 6.18638 0.00000 3.60544 0.00000 FLUC PRESS> 0.00000 162.84657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.25794059E-05 -8.25794059E-05 E AT STEP 0 : -993.83640 -993.83640 CORR. COEFFICIENT : -0.27590383 -0.27590383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.77561 254.15443 -1250.93004 307.81306 DYNA PROP> 19.05007 -995.84950 260.09135 0.92611 753.05803 DYNA INTERN> 78.89321 111.75553 0.00000 42.04748 36.78779 DYNA EXTERN> -187.27141 -1184.93839 0.00000 -148.20425 0.00000 DYNA PRESS> 0.00000 -502.03869 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 -995.73514 237.63911 -1233.37425 287.81093 DYNA PROP> 20.62827 -993.85943 244.48377 1.87571 83.00393 DYNA INTERN> 78.06708 122.94348 0.00000 30.78572 38.98787 DYNA EXTERN> -169.51185 -1186.02533 0.00000 -148.62121 0.00000 DYNA PRESS> 0.00000 -55.33595 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 -995.04436 237.21638 -1232.26074 287.29895 DYNA PROP> 21.52883 -993.75538 244.54832 1.28898 243.52989 DYNA INTERN> 73.81467 117.09690 0.00000 42.75261 45.23802 DYNA EXTERN> -181.27477 -1184.15355 0.00000 -145.73462 0.00000 DYNA PRESS> 0.00000 -162.35326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99311 OLD TEMPERATURE - 287.2989 NEW TEMPERATURE - 283.3524 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.5888985 VELOCITY : -8.13464620E-14 -2.96803228E-14 5.09897147E-03 ANGULAR MOMENTUM : -75.069400 442.99877 -7.46927335E-10 KINETIC ENERGY : 4.57222899E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -998.98015 233.28060 -1232.26074 282.53222 DYNA PROP> 21.52883 -996.53432 240.61162 2.44582 243.07145 DYNA INTERN> 73.81467 117.09690 0.00000 42.75261 45.23802 DYNA EXTERN> -181.27477 -1184.15355 0.00000 -145.73462 0.00000 DYNA PRESS> 0.00000 -162.04763 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 -999.55242 231.57540 -1231.12782 280.46702 DYNA PROP> 21.03643 -997.65567 238.39198 1.89674 -131.27367 DYNA INTERN> 83.39645 121.06832 0.00000 34.19689 44.36653 DYNA EXTERN> -179.97795 -1189.21529 0.00000 -144.96277 0.00000 DYNA PRESS> 0.00000 87.51578 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 -1000.48777 256.10907 -1256.59684 310.18037 DYNA PROP> 19.43569 -997.68860 262.14322 2.79917 246.77439 DYNA INTERN> 70.68979 111.63120 0.00000 34.90617 34.78128 DYNA EXTERN> -180.05556 -1182.18469 0.00000 -146.36503 0.00000 DYNA PRESS> 0.00000 -164.51626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.48777 256.10907 -1256.59684 310.18037 DYNA PROP> 19.43569 -999.87742 262.14322 0.61035 246.77439 DYNA INTERN> 70.68979 111.63120 0.00000 34.90617 34.78128 DYNA EXTERN> -180.05556 -1182.18469 0.00000 -146.36503 0.00000 DYNA PRESS> 0.00000 -164.51626 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 -1000.28474 247.83680 -1248.12154 300.16162 DYNA PROP> 20.45017 -997.82183 254.33732 2.46290 309.52780 DYNA INTERN> 79.59284 118.27034 0.00000 40.36277 30.11899 DYNA EXTERN> -180.55399 -1186.69147 0.00000 -149.22101 0.00000 DYNA PRESS> 0.00000 -206.35187 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 -1000.46266 248.16879 -1248.63146 300.56370 DYNA PROP> 19.83985 -997.79279 254.42157 2.66987 296.70668 DYNA INTERN> 74.26735 107.62757 0.00000 36.34802 39.63869 DYNA EXTERN> -187.18202 -1168.20733 0.00000 -151.12373 0.00000 DYNA PRESS> 0.00000 -197.80445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055600 2111.20000 -1000.46266 248.16879 -1248.63146 300.56370 DYNA PROP> 19.83985 -999.50374 254.42157 0.95892 296.70668 DYNA INTERN> 74.26735 107.62757 0.00000 36.34802 39.63869 DYNA EXTERN> -187.18202 -1168.20733 0.00000 -151.12373 0.00000 DYNA PRESS> 0.00000 -197.80445 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 -1000.08849 247.78996 -1247.87845 300.10489 DYNA PROP> 20.70782 -997.86112 254.45956 2.22738 657.39277 DYNA INTERN> 85.20994 107.85854 0.00000 42.26563 31.51893 DYNA EXTERN> -185.14876 -1180.64101 0.00000 -148.94174 0.00000 DYNA PRESS> 0.00000 -438.26185 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 -1000.51601 255.46769 -1255.98370 309.40359 DYNA PROP> 19.62962 -997.77657 261.76388 2.73944 158.69702 DYNA INTERN> 68.54612 114.56326 0.00000 35.85421 41.65534 DYNA EXTERN> -178.56931 -1193.90624 0.00000 -144.12709 0.00000 DYNA PRESS> 0.00000 -105.79801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.51601 255.46769 -1255.98370 309.40359 DYNA PROP> 19.62962 -998.45761 261.76388 2.05840 158.69702 DYNA INTERN> 68.54612 114.56326 0.00000 35.85421 41.65534 DYNA EXTERN> -178.56931 -1193.90624 0.00000 -144.12709 0.00000 DYNA PRESS> 0.00000 -105.79801 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 -1000.20933 249.87153 -1250.08086 302.62593 DYNA PROP> 20.72804 -997.86229 256.54642 2.34703 184.75396 DYNA INTERN> 87.89105 109.05199 0.00000 42.53747 33.43973 DYNA EXTERN> -179.28498 -1196.35618 0.00000 -147.35995 0.00000 DYNA PRESS> 0.00000 -123.16931 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 -999.89641 256.48362 -1256.38003 310.63400 DYNA PROP> 21.06623 -997.86772 263.30149 2.02869 76.15684 DYNA INTERN> 81.83684 103.47186 0.00000 33.03201 40.41322 DYNA EXTERN> -186.73195 -1181.48139 0.00000 -146.92063 0.00000 DYNA PRESS> 0.00000 -50.77123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -999.20901 244.92587 -1244.13488 296.63611 AVER PROP> 20.48601 -996.99932 251.55507 2.20969 248.20497 AVER INTERN> 76.68054 114.07757 0.00000 38.71997 38.37301 AVER EXTERN> -178.42806 -1186.17461 0.00000 -147.38330 0.00000 AVER PRESS> 0.00000 -165.46998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2112.00000 1.64933 8.72701 8.68083 10.56951 FLUC PROP> 0.60968 1.60055 8.51671 0.36635 281.01775 FLUC INTERN> 5.79588 7.15496 0.00000 4.81178 4.27824 FLUC EXTERN> 7.96769 6.15187 0.00000 1.81442 0.00000 FLUC PRESS> 0.00000 187.34517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.94436120E-03 -3.94436120E-03 E AT STEP 0 : -995.02516 -995.02516 CORR. COEFFICIENT : -0.71140638 -0.71140638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.89641 256.48362 -1256.38003 310.63400 DYNA PROP> 21.06623 -997.11098 263.30149 2.78544 76.15684 DYNA INTERN> 81.83684 103.47186 0.00000 33.03201 40.41322 DYNA EXTERN> -186.73195 -1181.48139 0.00000 -146.92063 0.00000 DYNA PRESS> 0.00000 -50.77123 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 -999.77502 243.27786 -1243.05288 294.64017 DYNA PROP> 21.31665 -997.76511 250.31407 2.00991 425.82697 DYNA INTERN> 78.54631 105.09189 0.00000 38.68243 42.14840 DYNA EXTERN> -173.75522 -1186.87431 0.00000 -146.89238 0.00000 DYNA PRESS> 0.00000 -283.88464 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 -1000.12626 235.63248 -1235.75874 285.38065 DYNA PROP> 21.26814 -997.67543 242.29672 2.45083 19.34738 DYNA INTERN> 90.42199 117.28235 0.00000 40.65200 34.97878 DYNA EXTERN> -183.56600 -1190.66731 0.00000 -144.86055 0.00000 DYNA PRESS> 0.00000 -12.89825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.12626 235.63248 -1235.75874 285.38065 DYNA PROP> 21.26814 -996.25202 242.29672 3.87424 19.34738 DYNA INTERN> 90.42199 117.28235 0.00000 40.65200 34.97878 DYNA EXTERN> -183.56600 -1190.66731 0.00000 -144.86055 0.00000 DYNA PRESS> 0.00000 -12.89825 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 -1000.21087 242.04452 -1242.25540 293.14644 DYNA PROP> 20.57259 -997.71912 248.61685 2.49176 340.45282 DYNA INTERN> 76.34806 113.91317 0.00000 34.97385 39.61327 DYNA EXTERN> -167.96693 -1195.77606 0.00000 -143.36075 0.00000 DYNA PRESS> 0.00000 -226.96855 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 -999.20152 222.32738 -1221.52890 269.26649 DYNA PROP> 22.34567 -997.85608 229.97170 1.34544 150.75995 DYNA INTERN> 93.36740 117.36028 0.00000 44.67987 32.58137 DYNA EXTERN> -176.33968 -1184.56872 0.00000 -148.60940 0.00000 DYNA PRESS> 0.00000 -100.50663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.20152 222.32738 -1221.52890 269.26649 DYNA PROP> 22.34567 -998.84702 229.97170 0.35450 150.75995 DYNA INTERN> 93.36740 117.36028 0.00000 44.67987 32.58137 DYNA EXTERN> -176.33968 -1184.56872 0.00000 -148.60940 0.00000 DYNA PRESS> 0.00000 -100.50663 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 -999.83796 240.49209 -1240.33005 291.26625 DYNA PROP> 21.57604 -997.87374 247.76246 1.96422 445.49461 DYNA INTERN> 79.71856 109.03966 0.00000 38.56034 40.79142 DYNA EXTERN> -171.19313 -1188.29818 0.00000 -148.94871 0.00000 DYNA PRESS> 0.00000 -296.99641 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 -999.62569 236.30706 -1235.93275 286.19764 DYNA PROP> 21.62658 -997.85057 243.58687 1.77512 579.83806 DYNA INTERN> 86.21719 101.70646 0.00000 36.39853 38.40680 DYNA EXTERN> -167.44072 -1182.95607 0.00000 -148.26493 0.00000 DYNA PRESS> 0.00000 -386.55871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.62569 236.30706 -1235.93275 286.19764 DYNA PROP> 21.62658 -998.50523 243.58687 1.12046 579.83806 DYNA INTERN> 86.21719 101.70646 0.00000 36.39853 38.40680 DYNA EXTERN> -167.44072 -1182.95607 0.00000 -148.26493 0.00000 DYNA PRESS> 0.00000 -386.55871 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 -1000.36125 244.49693 -1244.85817 296.11661 DYNA PROP> 20.66847 -997.83850 251.15399 2.52274 309.77163 DYNA INTERN> 80.37150 108.57546 0.00000 46.03414 36.28097 DYNA EXTERN> -180.78056 -1187.55389 0.00000 -147.78579 0.00000 DYNA PRESS> 0.00000 -206.51442 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 -1000.50009 247.72732 -1248.22740 300.02902 DYNA PROP> 20.13377 -997.77045 254.15035 2.72963 227.73187 DYNA INTERN> 77.10632 113.90559 0.00000 32.00419 36.05874 DYNA EXTERN> -175.69034 -1181.66164 0.00000 -149.95026 0.00000 DYNA PRESS> 0.00000 -151.82125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.50009 247.72732 -1248.22740 300.02902 DYNA PROP> 20.13377 -1000.64537 254.15035 -0.14528 227.73187 DYNA INTERN> 77.10632 113.90559 0.00000 32.00419 36.05874 DYNA EXTERN> -175.69034 -1181.66164 0.00000 -149.95026 0.00000 DYNA PRESS> 0.00000 -151.82125 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 -999.82227 237.02817 -1236.85044 287.07100 DYNA PROP> 21.39488 -997.79343 243.99557 2.02885 189.57908 DYNA INTERN> 80.00301 108.60729 0.00000 35.57198 39.78736 DYNA EXTERN> -177.41350 -1174.68090 0.00000 -148.72568 0.00000 DYNA PRESS> 0.00000 -126.38606 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 -999.92721 247.35952 -1247.28674 299.58357 DYNA PROP> 20.98831 -997.70391 254.07865 2.22331 -22.54172 DYNA INTERN> 75.73228 116.01908 0.00000 34.39399 42.43028 DYNA EXTERN> -191.03942 -1181.35129 0.00000 -143.47167 0.00000 DYNA PRESS> 0.00000 15.02781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.04708 244.61025 -1244.65733 296.25385 AVER PROP> 20.84397 -997.77485 251.42760 2.27223 271.31375 AVER INTERN> 79.21795 110.00742 0.00000 38.25476 37.82244 AVER EXTERN> -178.08464 -1184.59546 0.00000 -147.27978 0.00000 AVER PRESS> 0.00000 -180.87583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2114.00000 0.33770 8.15635 8.37666 9.87837 FLUC PROP> 0.59879 0.05764 7.94393 0.36400 239.52113 FLUC INTERN> 6.03747 6.74768 0.00000 4.27711 4.33142 FLUC EXTERN> 6.22538 7.86659 0.00000 2.04916 0.00000 FLUC PRESS> 0.00000 159.68075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.59305310E-05 -4.59305310E-05 E AT STEP 0 : -997.75186 -997.75186 CORR. COEFFICIENT : -0.23002999 -0.23002999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.92721 247.35952 -1247.28674 299.58357 DYNA PROP> 20.98831 -997.97417 254.07865 1.95304 -22.54172 DYNA INTERN> 75.73228 116.01908 0.00000 34.39399 42.43028 DYNA EXTERN> -191.03942 -1181.35129 0.00000 -143.47167 0.00000 DYNA PRESS> 0.00000 15.02781 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 -999.85576 238.94587 -1238.80163 289.39358 DYNA PROP> 20.72464 -997.67074 245.82970 2.18502 -123.96738 DYNA INTERN> 85.88187 103.07627 0.00000 38.35833 36.36051 DYNA EXTERN> -167.02128 -1196.61091 0.00000 -138.84642 0.00000 DYNA PRESS> 0.00000 82.64492 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 -999.69817 244.60597 -1244.30415 296.24868 DYNA PROP> 21.38316 -997.66183 251.66728 2.03635 305.81242 DYNA INTERN> 79.96137 114.58819 0.00000 40.36750 44.70562 DYNA EXTERN> -186.78515 -1192.91971 0.00000 -144.22197 0.00000 DYNA PRESS> 0.00000 -203.87494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.69817 244.60597 -1244.30415 296.24868 DYNA PROP> 21.38316 -995.37955 251.66728 4.31862 305.81242 DYNA INTERN> 79.96137 114.58819 0.00000 40.36750 44.70562 DYNA EXTERN> -186.78515 -1192.91971 0.00000 -144.22197 0.00000 DYNA PRESS> 0.00000 -203.87494 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 -1000.33135 242.84583 -1243.17718 294.11692 DYNA PROP> 20.66802 -997.71874 249.28882 2.61260 473.61163 DYNA INTERN> 83.47439 114.52694 0.00000 43.09694 32.80650 DYNA EXTERN> -182.41240 -1188.25630 0.00000 -146.41326 0.00000 DYNA PRESS> 0.00000 -315.74109 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 -999.37474 238.00158 -1237.37633 288.24993 DYNA PROP> 21.71008 -997.86714 245.32060 1.50760 180.27712 DYNA INTERN> 81.14230 113.88523 0.00000 34.62938 46.01416 DYNA EXTERN> -168.13745 -1196.03723 0.00000 -148.87270 0.00000 DYNA PRESS> 0.00000 -120.18475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.37474 238.00158 -1237.37633 288.24993 DYNA PROP> 21.71008 -997.46674 245.32060 1.90800 180.27712 DYNA INTERN> 81.14230 113.88523 0.00000 34.62938 46.01416 DYNA EXTERN> -168.13745 -1196.03723 0.00000 -148.87270 0.00000 DYNA PRESS> 0.00000 -120.18475 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 -1000.65400 258.61393 -1259.26793 313.21408 DYNA PROP> 19.36055 -997.86972 264.54245 2.78428 540.20668 DYNA INTERN> 70.97577 101.80026 0.00000 45.74101 39.54609 DYNA EXTERN> -182.05632 -1182.54037 0.00000 -152.73438 0.00000 DYNA PRESS> 0.00000 -360.13779 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 -1000.07252 245.60056 -1245.67308 297.45325 DYNA PROP> 20.33354 -997.86886 252.13451 2.20366 439.19528 DYNA INTERN> 77.88803 101.68733 0.00000 52.15751 34.30712 DYNA EXTERN> -186.32265 -1172.56844 0.00000 -152.82198 0.00000 DYNA PRESS> 0.00000 -292.79685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.07252 245.60056 -1245.67308 297.45325 DYNA PROP> 20.33354 -995.72208 252.13451 4.35044 439.19528 DYNA INTERN> 77.88803 101.68733 0.00000 52.15751 34.30712 DYNA EXTERN> -186.32265 -1172.56844 0.00000 -152.82198 0.00000 DYNA PRESS> 0.00000 -292.79685 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 -1000.43755 251.47315 -1251.91070 304.56570 DYNA PROP> 20.33214 -997.85456 257.85242 2.58299 -220.13683 DYNA INTERN> 83.10465 96.35324 0.00000 40.76705 32.00838 DYNA EXTERN> -170.45099 -1182.69406 0.00000 -150.99896 0.00000 DYNA PRESS> 0.00000 146.75789 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 -999.98351 235.83898 -1235.82248 285.63074 DYNA PROP> 21.43365 -997.87012 242.67384 2.11339 -21.79018 DYNA INTERN> 93.76079 100.90165 0.00000 43.11677 36.78966 DYNA EXTERN> -180.25832 -1178.41588 0.00000 -151.71715 0.00000 DYNA PRESS> 0.00000 14.52679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.98351 235.83898 -1235.82248 285.63074 DYNA PROP> 21.43365 -996.63427 242.67384 3.34924 -21.79018 DYNA INTERN> 93.76079 100.90165 0.00000 43.11677 36.78966 DYNA EXTERN> -180.25832 -1178.41588 0.00000 -151.71715 0.00000 DYNA PRESS> 0.00000 14.52679 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 -999.93064 250.23029 -1250.16092 303.06043 DYNA PROP> 21.17523 -997.88130 257.04402 2.04934 -36.48030 DYNA INTERN> 69.71225 115.72642 0.00000 36.00678 43.29264 DYNA EXTERN> -182.31912 -1181.78435 0.00000 -150.79554 0.00000 DYNA PRESS> 0.00000 24.32020 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 -999.96482 248.82750 -1248.79232 301.36147 DYNA PROP> 20.77121 -997.75950 255.50195 2.20532 249.61444 DYNA INTERN> 72.69611 113.27699 0.00000 38.50618 35.39012 DYNA EXTERN> -176.10975 -1186.30667 0.00000 -146.24530 0.00000 DYNA PRESS> 0.00000 -166.40963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -1000.03099 245.11505 -1245.14604 296.86523 AVER PROP> 20.71879 -997.80570 251.79095 2.22529 246.47094 AVER INTERN> 79.02941 110.84320 0.00000 40.09570 37.22637 AVER EXTERN> -179.49245 -1184.47791 0.00000 -148.37035 0.00000 AVER PRESS> 0.00000 -164.31396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2116.00000 0.34844 8.32922 8.53411 10.08774 FLUC PROP> 0.64153 0.09909 8.13267 0.37314 272.38516 FLUC INTERN> 6.58523 7.20342 0.00000 4.27709 4.20388 FLUC EXTERN> 7.18353 6.83075 0.00000 4.12389 0.00000 FLUC PRESS> 0.00000 181.59010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39933367E-04 -2.39933367E-04 E AT STEP 0 : -997.68561 -997.68561 CORR. COEFFICIENT : -0.69900201 -0.69900201 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -999.96482 248.82750 -1248.79232 301.36147 DYNA PROP> 20.77121 -998.14419 255.50195 1.82063 249.61444 DYNA INTERN> 72.69611 113.27699 0.00000 38.50618 35.39012 DYNA EXTERN> -176.10975 -1186.30667 0.00000 -146.24530 0.00000 DYNA PRESS> 0.00000 -166.40963 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 -999.52552 230.75305 -1230.27857 279.47105 DYNA PROP> 21.85374 -997.78797 237.75857 1.73755 370.24900 DYNA INTERN> 85.55208 114.34343 0.00000 33.28768 38.01131 DYNA EXTERN> -172.40301 -1182.56773 0.00000 -146.50233 0.00000 DYNA PRESS> 0.00000 -246.83267 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 -1000.26589 237.38935 -1237.65524 287.50843 DYNA PROP> 20.24495 -997.61369 243.74524 2.65220 593.25919 DYNA INTERN> 76.16459 125.44694 0.00000 34.59840 38.16464 DYNA EXTERN> -182.89153 -1184.85792 0.00000 -144.28037 0.00000 DYNA PRESS> 0.00000 -395.50612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.26589 237.38935 -1237.65524 287.50843 DYNA PROP> 20.24495 -996.45232 243.74524 3.81357 593.25919 DYNA INTERN> 76.16459 125.44694 0.00000 34.59840 38.16464 DYNA EXTERN> -182.89153 -1184.85792 0.00000 -144.28037 0.00000 DYNA PRESS> 0.00000 -395.50612 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 -1000.17333 254.57767 -1254.75100 308.32566 DYNA PROP> 20.26032 -997.73666 261.12044 2.43667 64.35091 DYNA INTERN> 76.84872 107.21991 0.00000 31.50637 41.30088 DYNA EXTERN> -174.21094 -1191.52942 0.00000 -145.88652 0.00000 DYNA PRESS> 0.00000 -42.90061 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 -1000.42466 255.42486 -1255.84951 309.35171 DYNA PROP> 19.79925 -997.82930 261.76269 2.59535 99.72700 DYNA INTERN> 72.56011 109.29045 0.00000 38.86830 38.56880 DYNA EXTERN> -183.31771 -1182.67938 0.00000 -149.14007 0.00000 DYNA PRESS> 0.00000 -66.48466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -1000.42466 255.42486 -1255.84951 309.35171 DYNA PROP> 19.79925 -997.74703 261.76269 2.67762 99.72700 DYNA INTERN> 72.56011 109.29045 0.00000 38.86830 38.56880 DYNA EXTERN> -183.31771 -1182.67938 0.00000 -149.14007 0.00000 DYNA PRESS> 0.00000 -66.48466 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 -1000.26747 239.49180 -1239.75926 290.05476 DYNA PROP> 20.17771 -997.86007 246.12435 2.40739 197.93342 DYNA INTERN> 72.75808 113.62776 0.00000 38.05862 33.47624 DYNA EXTERN> -164.17198 -1184.83305 0.00000 -148.67494 0.00000 DYNA PRESS> 0.00000 -131.95561 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 -1000.80989 253.33813 -1254.14801 306.82441 DYNA PROP> 19.64776 -997.84110 259.37671 2.96879 562.31496 DYNA INTERN> 73.81743 100.87326 0.00000 38.99033 29.39828 DYNA EXTERN> -167.31027 -1181.00645 0.00000 -148.91059 0.00000 DYNA PRESS> 0.00000 -374.87664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03529 OLD TEMPERATURE - 306.8244 NEW TEMPERATURE - 328.8644 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533820E-02 -1.4276359 VELOCITY : -4.90564804E-15 -6.33513891E-15 -9.47520477E-03 ANGULAR MOMENTUM : -23.891084 -185.23732 -5.77556189E-10 KINETIC ENERGY : 0.15788469 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -982.85919 271.28882 -1254.14801 328.56497 DYNA PROP> 19.64776 -980.84517 277.33251 2.01402 564.74378 DYNA INTERN> 73.81743 100.87326 0.00000 38.99033 29.39828 DYNA EXTERN> -167.31027 -1181.00645 0.00000 -148.91059 0.00000 DYNA PRESS> 0.00000 -376.49585 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 -982.33654 258.60131 -1240.93785 313.19879 DYNA PROP> 20.26167 -979.45862 264.90934 2.87792 -98.96993 DYNA INTERN> 78.67227 100.43954 0.00000 37.71701 38.75992 DYNA EXTERN> -167.34415 -1183.99731 0.00000 -145.18513 0.00000 DYNA PRESS> 0.00000 65.97995 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 -981.78953 246.45998 -1228.24950 298.49411 DYNA PROP> 20.98990 -979.51468 253.45971 2.27485 464.43791 DYNA INTERN> 86.34269 115.59327 0.00000 29.44326 37.03489 DYNA EXTERN> -172.94041 -1177.97811 0.00000 -145.74510 0.00000 DYNA PRESS> 0.00000 -309.62527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98786 OLD TEMPERATURE - 298.4941 NEW TEMPERATURE - 291.2904 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.4623204 VELOCITY : 1.29894717E-14 -6.83539443E-15 -8.23233007E-03 ANGULAR MOMENTUM : 12.266320 -126.12793 1.06519834E-10 KINETIC ENERGY : 0.11918137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.90499 240.34452 -1228.24950 291.08752 DYNA PROP> 20.98990 -985.57337 247.34321 2.33161 463.80900 DYNA INTERN> 86.34269 115.59327 0.00000 29.44326 37.03489 DYNA EXTERN> -172.94041 -1177.97811 0.00000 -145.74510 0.00000 DYNA PRESS> 0.00000 -309.20600 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 -987.80410 263.88294 -1251.68704 319.59551 DYNA PROP> 21.61655 -985.66151 271.05318 2.14259 400.42668 DYNA INTERN> 89.42849 107.15382 0.00000 35.59746 35.02000 DYNA EXTERN> -187.90765 -1183.09671 0.00000 -147.88244 0.00000 DYNA PRESS> 0.00000 -266.95112 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 -988.43976 259.07482 -1247.51458 313.77227 DYNA PROP> 20.16682 -985.59690 265.64480 2.84286 276.18442 DYNA INTERN> 70.55393 113.33065 0.00000 36.67016 33.68623 DYNA EXTERN> -180.46459 -1174.96015 0.00000 -146.33081 0.00000 DYNA PRESS> 0.00000 -184.12295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.97239 245.83716 -1239.80956 297.73980 AVER PROP> 20.86920 -991.71013 252.62431 2.26226 256.30418 AVER INTERN> 79.60557 111.94203 0.00000 37.73557 36.58876 AVER EXTERN> -174.15078 -1184.81345 0.00000 -146.71726 0.00000 AVER PRESS> 0.00000 -170.86945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2118.00000 7.65938 9.48386 9.34573 11.48615 FLUC PROP> 0.62077 7.69176 9.36032 0.38739 252.74851 FLUC INTERN> 6.00165 7.10020 0.00000 4.60886 4.13380 FLUC EXTERN> 6.57988 5.47392 0.00000 1.76338 0.00000 FLUC PRESS> 0.00000 168.49901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03346550E-02 2.03346550E-02 E AT STEP 0 : -1001.8876 -1001.8876 CORR. COEFFICIENT : 0.76316795 0.76316795 VELOCITIES HAVE BEEN SCALED - 0.98314 OLD TEMPERATURE - 313.7723 NEW TEMPERATURE - 303.2802 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.4962084 VELOCITY : 1.52904955E-15 5.05205043E-15 -8.00522132E-03 ANGULAR MOMENTUM : 63.696574 -54.997808 -2.08773580E-10 KINETIC ENERGY : 0.11269626 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.24187 250.27271 -1247.51458 303.11181 DYNA PROP> 20.16682 -995.05477 256.83936 2.18709 275.06196 DYNA INTERN> 70.55393 113.33065 0.00000 36.67016 33.68623 DYNA EXTERN> -180.46459 -1174.96015 0.00000 -146.33081 0.00000 DYNA PRESS> 0.00000 -183.37464 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 -996.54068 244.59401 -1241.13469 296.23419 DYNA PROP> 21.68347 -994.51640 251.73441 2.02428 476.81608 DYNA INTERN> 84.73072 109.85194 0.00000 36.34717 36.28155 DYNA EXTERN> -169.17175 -1194.11832 0.00000 -145.05600 0.00000 DYNA PRESS> 0.00000 -317.87739 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 -997.10839 252.46086 -1249.56925 305.76193 DYNA PROP> 20.94958 -994.50001 259.02454 2.60838 -207.20052 DYNA INTERN> 85.55840 110.33485 0.00000 31.76122 36.28968 DYNA EXTERN> -182.49500 -1184.44958 0.00000 -146.56882 0.00000 DYNA PRESS> 0.00000 138.13368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.10839 252.46086 -1249.56925 305.76193 DYNA PROP> 20.94958 -996.11740 259.02454 0.99099 -207.20052 DYNA INTERN> 85.55840 110.33485 0.00000 31.76122 36.28968 DYNA EXTERN> -182.49500 -1184.44958 0.00000 -146.56882 0.00000 DYNA PRESS> 0.00000 138.13368 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 -996.82517 247.27006 -1244.09523 299.47523 DYNA PROP> 21.23806 -994.57293 254.02770 2.25223 200.42017 DYNA INTERN> 88.63371 107.57114 0.00000 40.83082 35.95019 DYNA EXTERN> -189.47618 -1179.18988 0.00000 -148.41503 0.00000 DYNA PRESS> 0.00000 -133.61344 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 -996.57429 245.03548 -1241.60977 296.76886 DYNA PROP> 21.37002 -994.64853 252.09822 1.92576 390.69963 DYNA INTERN> 82.71237 121.96832 0.00000 35.89577 28.98400 DYNA EXTERN> -178.65885 -1181.50707 0.00000 -151.00431 0.00000 DYNA PRESS> 0.00000 -260.46642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.57429 245.03548 -1241.60977 296.76886 DYNA PROP> 21.37002 -992.68212 252.09822 3.89217 390.69963 DYNA INTERN> 82.71237 121.96832 0.00000 35.89577 28.98400 DYNA EXTERN> -178.65885 -1181.50707 0.00000 -151.00431 0.00000 DYNA PRESS> 0.00000 -260.46642 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 -997.57931 263.57250 -1261.15180 319.21953 DYNA PROP> 19.69579 -994.56251 269.64477 3.01680 273.35812 DYNA INTERN> 73.84957 103.75379 0.00000 32.56193 28.50928 DYNA EXTERN> -170.02036 -1179.96203 0.00000 -149.84397 0.00000 DYNA PRESS> 0.00000 -182.23875 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 -996.67407 233.46263 -1230.13670 282.75268 DYNA PROP> 20.81652 -994.52215 240.23937 2.15192 -322.09742 DYNA INTERN> 77.67181 113.01878 0.00000 38.86055 48.95069 DYNA EXTERN> -171.20137 -1191.90741 0.00000 -145.52975 0.00000 DYNA PRESS> 0.00000 214.73161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.67407 233.46263 -1230.13670 282.75268 DYNA PROP> 20.81652 -995.12736 240.23937 1.54671 -322.09742 DYNA INTERN> 77.67181 113.01878 0.00000 38.86055 48.95069 DYNA EXTERN> -171.20137 -1191.90741 0.00000 -145.52975 0.00000 DYNA PRESS> 0.00000 214.73161 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 -997.08063 246.96247 -1244.04310 299.10270 DYNA PROP> 20.24223 -994.54912 253.30225 2.53150 216.33264 DYNA INTERN> 77.73336 112.19956 0.00000 37.86631 30.86173 DYNA EXTERN> -182.61431 -1174.31257 0.00000 -145.77718 0.00000 DYNA PRESS> 0.00000 -144.22176 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 -996.43335 236.08659 -1232.51994 285.93062 DYNA PROP> 22.19023 -994.65580 243.48751 1.77755 417.70639 DYNA INTERN> 86.49037 108.70009 0.00000 42.07622 44.05875 DYNA EXTERN> -182.76668 -1182.68528 0.00000 -148.39341 0.00000 DYNA PRESS> 0.00000 -278.47093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.43335 236.08659 -1232.51994 285.93062 DYNA PROP> 22.19023 -993.76721 243.48751 2.66614 417.70639 DYNA INTERN> 86.49037 108.70009 0.00000 42.07622 44.05875 DYNA EXTERN> -182.76668 -1182.68528 0.00000 -148.39341 0.00000 DYNA PRESS> 0.00000 -278.47093 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 -996.70381 243.50174 -1240.20555 294.91131 DYNA PROP> 21.11840 -994.64597 250.38277 2.05784 -58.11163 DYNA INTERN> 79.96467 107.99739 0.00000 42.89469 36.68504 DYNA EXTERN> -177.24698 -1183.79651 0.00000 -146.70385 0.00000 DYNA PRESS> 0.00000 38.74109 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 -997.37027 260.13155 -1257.50183 315.05211 DYNA PROP> 20.35497 -994.53764 266.53582 2.83264 548.92077 DYNA INTERN> 78.44161 112.96386 0.00000 30.28880 35.26158 DYNA EXTERN> -179.74436 -1187.71156 0.00000 -147.00176 0.00000 DYNA PRESS> 0.00000 -365.94718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.83637 246.84135 -1243.67771 298.95600 AVER PROP> 20.96639 -994.56812 253.64410 2.26824 244.67844 AVER INTERN> 80.43143 112.17271 0.00000 37.62478 36.74487 AVER EXTERN> -178.86671 -1184.16276 0.00000 -147.62204 0.00000 AVER PRESS> 0.00000 -163.11896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2120.00000 0.33645 8.56259 8.78663 10.37038 FLUC PROP> 0.59371 0.05257 8.36196 0.36152 261.46594 FLUC INTERN> 6.25620 6.96865 0.00000 4.27153 4.79644 FLUC EXTERN> 7.12039 7.30827 0.00000 1.86756 0.00000 FLUC PRESS> 0.00000 174.31062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01894081E-04 -1.01894081E-04 E AT STEP 0 : -994.51712 -994.51712 CORR. COEFFICIENT : -0.55953965 -0.55953965 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.37027 260.13155 -1257.50183 315.05211 DYNA PROP> 20.35497 -994.73036 266.53582 2.63991 548.92077 DYNA INTERN> 78.44161 112.96386 0.00000 30.28880 35.26158 DYNA EXTERN> -179.74436 -1187.71156 0.00000 -147.00176 0.00000 DYNA PRESS> 0.00000 -365.94718 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 -996.90855 236.71115 -1233.61970 286.68705 DYNA PROP> 20.66808 -994.49015 243.30756 2.41840 -21.76199 DYNA INTERN> 80.21896 122.41964 0.00000 34.56559 39.21571 DYNA EXTERN> -178.52120 -1186.43677 0.00000 -145.08163 0.00000 DYNA PRESS> 0.00000 14.50799 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 -996.65476 260.73898 -1257.39374 315.78778 DYNA PROP> 20.66933 -994.62112 267.68510 2.03363 -68.14584 DYNA INTERN> 75.84245 108.17626 0.00000 32.62690 35.86416 DYNA EXTERN> -173.43150 -1189.93462 0.00000 -146.53739 0.00000 DYNA PRESS> 0.00000 45.43056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.65476 260.73898 -1257.39374 315.78778 DYNA PROP> 20.66933 -995.47451 267.68510 1.18024 -68.14584 DYNA INTERN> 75.84245 108.17626 0.00000 32.62690 35.86416 DYNA EXTERN> -173.43150 -1189.93462 0.00000 -146.53739 0.00000 DYNA PRESS> 0.00000 45.43056 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 -996.85166 241.90452 -1238.75618 292.97688 DYNA PROP> 21.26532 -994.69257 248.89925 2.15909 -155.64374 DYNA INTERN> 80.59960 110.06525 0.00000 42.69770 36.74721 DYNA EXTERN> -167.59928 -1190.35785 0.00000 -150.90881 0.00000 DYNA PRESS> 0.00000 103.76249 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 -996.38963 239.41876 -1235.80838 289.96630 DYNA PROP> 21.42692 -994.75158 246.76958 1.63805 261.62547 DYNA INTERN> 77.27399 115.31881 0.00000 44.77742 40.25658 DYNA EXTERN> -180.21197 -1181.56704 0.00000 -151.65619 0.00000 DYNA PRESS> 0.00000 -174.41698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.38963 239.41876 -1235.80838 289.96630 DYNA PROP> 21.42692 -992.92045 246.76958 3.46918 261.62547 DYNA INTERN> 77.27399 115.31881 0.00000 44.77742 40.25658 DYNA EXTERN> -180.21197 -1181.56704 0.00000 -151.65619 0.00000 DYNA PRESS> 0.00000 -174.41698 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 -996.54393 231.90202 -1228.44595 280.86259 DYNA PROP> 21.59207 -994.81765 239.19625 1.72629 228.43078 DYNA INTERN> 77.34906 109.16640 0.00000 33.90367 38.97708 DYNA EXTERN> -165.97039 -1173.27576 0.00000 -148.59601 0.00000 DYNA PRESS> 0.00000 -152.28719 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 -996.84058 238.85465 -1235.69524 289.28310 DYNA PROP> 20.92782 -994.72860 245.77823 2.11198 455.77122 DYNA INTERN> 79.87991 114.04849 0.00000 42.02736 38.52836 DYNA EXTERN> -167.05124 -1194.88130 0.00000 -148.24681 0.00000 DYNA PRESS> 0.00000 -303.84748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.84058 238.85465 -1235.69524 289.28310 DYNA PROP> 20.92782 -993.56599 245.77823 3.27459 455.77122 DYNA INTERN> 79.87991 114.04849 0.00000 42.02736 38.52836 DYNA EXTERN> -167.05124 -1194.88130 0.00000 -148.24681 0.00000 DYNA PRESS> 0.00000 -303.84748 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 -996.85333 244.20161 -1241.05494 295.75894 DYNA PROP> 20.98790 -994.75573 251.15171 2.09760 470.67834 DYNA INTERN> 76.60959 118.54386 0.00000 36.62360 40.38270 DYNA EXTERN> -169.25026 -1191.84108 0.00000 -152.12334 0.00000 DYNA PRESS> 0.00000 -313.78556 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 -997.27397 246.85381 -1244.12779 298.97109 DYNA PROP> 20.53548 -994.66568 253.34533 2.60829 454.20768 DYNA INTERN> 69.15530 114.95512 0.00000 38.03158 43.52227 DYNA EXTERN> -173.73659 -1184.66850 0.00000 -151.38697 0.00000 DYNA PRESS> 0.00000 -302.80512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.27397 246.85381 -1244.12779 298.97109 DYNA PROP> 20.53548 -995.25068 253.34533 2.02329 454.20768 DYNA INTERN> 69.15530 114.95512 0.00000 38.03158 43.52227 DYNA EXTERN> -173.73659 -1184.66850 0.00000 -151.38697 0.00000 DYNA PRESS> 0.00000 -302.80512 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 -996.89567 254.71400 -1251.60967 308.49077 DYNA PROP> 20.88385 -994.71720 261.64041 2.17848 296.54857 DYNA INTERN> 73.23727 103.60831 0.00000 35.53557 31.97268 DYNA EXTERN> -155.14940 -1189.57396 0.00000 -151.24014 0.00000 DYNA PRESS> 0.00000 -197.69905 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 -997.08034 249.19856 -1246.27890 301.81088 DYNA PROP> 20.72958 -994.65982 255.92545 2.42052 221.43950 DYNA INTERN> 82.72602 110.68654 0.00000 34.50109 32.43898 DYNA EXTERN> -170.79015 -1184.92084 0.00000 -150.92054 0.00000 DYNA PRESS> 0.00000 -147.62634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.93381 245.99849 -1242.93230 297.93519 AVER PROP> 20.86220 -994.66813 252.79796 2.26568 254.30851 AVER INTERN> 78.42624 111.64584 0.00000 37.21950 37.26454 AVER EXTERN> -173.51964 -1184.50818 0.00000 -149.46060 0.00000 AVER PRESS> 0.00000 -169.53901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2122.00000 0.34417 8.57783 8.77164 10.38883 FLUC PROP> 0.58841 0.08386 8.39140 0.36674 266.73032 FLUC INTERN> 6.31298 7.30612 0.00000 4.49132 4.30238 FLUC EXTERN> 7.22586 5.96804 0.00000 2.35618 0.00000 FLUC PRESS> 0.00000 177.82022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.46955155E-04 -1.46955155E-04 E AT STEP 0 : -994.59458 -994.59458 CORR. COEFFICIENT : -0.50588117 -0.50588117 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.08034 249.19856 -1246.27890 301.81088 DYNA PROP> 20.72958 -996.16442 255.92545 0.91592 221.43950 DYNA INTERN> 82.72602 110.68654 0.00000 34.50109 32.43898 DYNA EXTERN> -170.79015 -1184.92084 0.00000 -150.92054 0.00000 DYNA PRESS> 0.00000 -147.62634 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 -996.32797 247.36994 -1243.69790 299.59618 DYNA PROP> 22.02662 -994.60817 254.82085 1.71980 247.42802 DYNA INTERN> 81.11137 103.25779 0.00000 39.71362 38.95014 DYNA EXTERN> -174.42051 -1183.07154 0.00000 -149.23877 0.00000 DYNA PRESS> 0.00000 -164.95201 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 -996.90282 246.52899 -1243.43181 298.57769 DYNA PROP> 21.39498 -994.52740 253.51465 2.37542 0.09139 DYNA INTERN> 84.00419 109.10861 0.00000 38.77056 26.61151 DYNA EXTERN> -170.50458 -1181.66194 0.00000 -149.76016 0.00000 DYNA PRESS> 0.00000 -0.06092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.90282 246.52899 -1243.43181 298.57769 DYNA PROP> 21.39498 -992.93558 253.51465 3.96724 0.09139 DYNA INTERN> 84.00419 109.10861 0.00000 38.77056 26.61151 DYNA EXTERN> -170.50458 -1181.66194 0.00000 -149.76016 0.00000 DYNA PRESS> 0.00000 -0.06092 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 -996.90247 231.37103 -1228.27350 280.21949 DYNA PROP> 20.73078 -994.61725 238.07484 2.28521 140.36782 DYNA INTERN> 82.37335 111.13329 0.00000 34.03803 45.17617 DYNA EXTERN> -178.04256 -1171.91430 0.00000 -151.03747 0.00000 DYNA PRESS> 0.00000 -93.57855 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 -996.75404 255.74985 -1252.50388 309.74531 DYNA PROP> 21.16741 -994.61094 262.71318 2.14310 541.30016 DYNA INTERN> 78.18733 105.79913 0.00000 35.52596 29.95971 DYNA EXTERN> -165.04146 -1186.29983 0.00000 -150.63471 0.00000 DYNA PRESS> 0.00000 -360.86677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.75404 255.74985 -1252.50388 309.74531 DYNA PROP> 21.16741 -994.51663 262.71318 2.23741 541.30016 DYNA INTERN> 78.18733 105.79913 0.00000 35.52596 29.95971 DYNA EXTERN> -165.04146 -1186.29983 0.00000 -150.63471 0.00000 DYNA PRESS> 0.00000 -360.86677 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 -996.81617 238.43692 -1235.25309 288.77718 DYNA PROP> 21.33806 -994.71756 245.48321 2.09861 274.19500 DYNA INTERN> 73.83376 110.27648 0.00000 45.17147 43.00918 DYNA EXTERN> -175.30998 -1177.73715 0.00000 -154.49685 0.00000 DYNA PRESS> 0.00000 -182.79667 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 -997.58794 252.56316 -1250.15110 305.88584 DYNA PROP> 19.81081 -994.63685 258.95444 2.95109 277.54677 DYNA INTERN> 78.44767 113.28108 0.00000 37.50107 40.25191 DYNA EXTERN> -170.28422 -1199.55748 0.00000 -149.79114 0.00000 DYNA PRESS> 0.00000 -185.03118 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> 1061600 2123.20000 -997.58794 252.56316 -1250.15110 305.88584 DYNA PROP> 19.81081 -996.65678 258.95444 0.93116 277.54677 DYNA INTERN> 78.44767 113.28108 0.00000 37.50107 40.25191 DYNA EXTERN> -170.28422 -1199.55748 0.00000 -149.79114 0.00000 DYNA PRESS> 0.00000 -185.03118 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 -996.82996 240.92220 -1237.75216 291.78716 DYNA PROP> 20.29376 -994.63760 248.02930 2.19236 409.70776 DYNA INTERN> 70.72056 127.52101 0.00000 33.04456 40.48819 DYNA EXTERN> -177.73521 -1182.89405 0.00000 -148.89721 0.00000 DYNA PRESS> 0.00000 -273.13851 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 -997.36286 252.43920 -1249.80206 305.73570 DYNA PROP> 20.14285 -994.60834 258.95676 2.75452 536.43626 DYNA INTERN> 73.95019 111.23363 0.00000 40.57639 33.12309 DYNA EXTERN> -187.18525 -1170.48121 0.00000 -151.01889 0.00000 DYNA PRESS> 0.00000 -357.62417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.36286 252.43920 -1249.80206 305.73570 DYNA PROP> 20.14285 -995.37758 258.95676 1.98527 536.43626 DYNA INTERN> 73.95019 111.23363 0.00000 40.57639 33.12309 DYNA EXTERN> -187.18525 -1170.48121 0.00000 -151.01889 0.00000 DYNA PRESS> 0.00000 -357.62417 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 -996.47162 232.71941 -1229.19102 281.85254 DYNA PROP> 22.10476 -994.50308 240.11196 1.96854 -226.68056 DYNA INTERN> 84.98822 114.22525 0.00000 42.13672 37.98574 DYNA EXTERN> -179.91058 -1180.93960 0.00000 -147.67678 0.00000 DYNA PRESS> 0.00000 151.12038 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 -996.82623 238.72285 -1235.54908 289.12348 DYNA PROP> 21.38346 -994.53342 245.69824 2.29281 -120.01520 DYNA INTERN> 86.19997 105.68592 0.00000 36.66013 40.10891 DYNA EXTERN> -162.95359 -1194.05774 0.00000 -147.19270 0.00000 DYNA PRESS> 0.00000 80.01013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.90581 244.07107 -1240.97688 295.60084 AVER PROP> 20.99539 -994.59914 250.98852 2.30667 239.36104 AVER INTERN> 78.42939 111.58814 0.00000 38.71779 35.90546 AVER EXTERN> -173.60601 -1181.84017 0.00000 -150.17147 0.00000 AVER PRESS> 0.00000 -159.57402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2124.00000 0.35686 8.74749 8.96440 10.59432 FLUC PROP> 0.60668 0.07332 8.54317 0.38294 263.19446 FLUC INTERN> 6.03139 7.43816 0.00000 4.37738 4.27760 FLUC EXTERN> 7.69987 7.54019 0.00000 2.08260 0.00000 FLUC PRESS> 0.00000 175.46298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.25501692E-05 3.25501692E-05 E AT STEP 0 : -994.61543 -994.61543 CORR. COEFFICIENT : 0.12814856 0.12814856 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.82623 238.72285 -1235.54908 289.12348 DYNA PROP> 21.38346 -992.76089 245.69824 4.06534 -120.01520 DYNA INTERN> 86.19997 105.68592 0.00000 36.66013 40.10891 DYNA EXTERN> -162.95359 -1194.05774 0.00000 -147.19270 0.00000 DYNA PRESS> 0.00000 80.01013 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 -996.76093 249.12653 -1245.88746 301.72364 DYNA PROP> 21.21035 -994.51396 255.94055 2.24697 58.23797 DYNA INTERN> 87.90445 109.74879 0.00000 39.93094 29.77372 DYNA EXTERN> -185.56863 -1182.85456 0.00000 -144.82217 0.00000 DYNA PRESS> 0.00000 -38.82531 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 -997.07819 251.14225 -1248.22045 304.16494 DYNA PROP> 20.02547 -994.48082 257.63710 2.59738 599.53345 DYNA INTERN> 74.80424 113.75125 0.00000 37.65373 36.29278 DYNA EXTERN> -181.83500 -1184.76396 0.00000 -144.12350 0.00000 DYNA PRESS> 0.00000 -399.68896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.07819 251.14225 -1248.22045 304.16494 DYNA PROP> 20.02547 -994.96092 257.63710 2.11728 599.53345 DYNA INTERN> 74.80424 113.75125 0.00000 37.65373 36.29278 DYNA EXTERN> -181.83500 -1184.76396 0.00000 -144.12350 0.00000 DYNA PRESS> 0.00000 -399.68896 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 -997.24776 247.33636 -1244.58412 299.55552 DYNA PROP> 20.54718 -994.60400 254.09519 2.64376 425.32653 DYNA INTERN> 71.43960 114.56794 0.00000 39.39647 32.29887 DYNA EXTERN> -178.67030 -1176.12781 0.00000 -147.48889 0.00000 DYNA PRESS> 0.00000 -283.55102 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 -997.60917 241.85739 -1239.46656 292.91979 DYNA PROP> 19.79027 -994.53937 248.19312 3.06980 -13.28580 DYNA INTERN> 70.14991 111.15723 0.00000 29.77647 37.68288 DYNA EXTERN> -166.57979 -1173.23926 0.00000 -148.41401 0.00000 DYNA PRESS> 0.00000 8.85720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.60917 241.85739 -1239.46656 292.91979 DYNA PROP> 19.79027 -996.92023 248.19312 0.68894 -13.28580 DYNA INTERN> 70.14991 111.15723 0.00000 29.77647 37.68288 DYNA EXTERN> -166.57979 -1173.23926 0.00000 -148.41401 0.00000 DYNA PRESS> 0.00000 8.85720 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 -996.30419 232.22798 -1228.53216 281.25736 DYNA PROP> 21.92539 -994.72092 239.83469 1.58327 473.48643 DYNA INTERN> 85.21150 108.53176 0.00000 35.47993 37.83058 DYNA EXTERN> -167.68122 -1175.10774 0.00000 -152.79696 0.00000 DYNA PRESS> 0.00000 -315.65762 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 -996.93158 243.65366 -1240.58524 295.09531 DYNA PROP> 20.63078 -994.55212 250.42358 2.37946 32.58168 DYNA INTERN> 73.80153 126.66451 0.00000 28.90471 36.02227 DYNA EXTERN> -172.48468 -1184.78588 0.00000 -148.70771 0.00000 DYNA PRESS> 0.00000 -21.72112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93158 243.65366 -1240.58524 295.09531 DYNA PROP> 20.63078 -994.30706 250.42358 2.62452 32.58168 DYNA INTERN> 73.80153 126.66451 0.00000 28.90471 36.02227 DYNA EXTERN> -172.48468 -1184.78588 0.00000 -148.70771 0.00000 DYNA PRESS> 0.00000 -21.72112 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 -996.44526 235.71427 -1232.15953 285.47971 DYNA PROP> 20.95172 -994.64998 242.88219 1.79528 14.82312 DYNA INTERN> 77.01039 116.30540 0.00000 44.50505 44.90674 DYNA EXTERN> -180.69370 -1183.64916 0.00000 -150.54425 0.00000 DYNA PRESS> 0.00000 -9.88208 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 -996.91189 248.66769 -1245.57957 301.16793 DYNA PROP> 20.98078 -994.58341 255.54552 2.32847 476.40303 DYNA INTERN> 77.88238 121.82275 0.00000 39.19983 34.34625 DYNA EXTERN> -184.73643 -1182.78150 0.00000 -151.31286 0.00000 DYNA PRESS> 0.00000 -317.60202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062800 2125.60000 -996.91189 248.66769 -1245.57957 301.16793 DYNA PROP> 20.98078 -990.95929 255.54552 5.95260 476.40303 DYNA INTERN> 77.88238 121.82275 0.00000 39.19983 34.34625 DYNA EXTERN> -184.73643 -1182.78150 0.00000 -151.31286 0.00000 DYNA PRESS> 0.00000 -317.60202 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 -997.67676 256.64067 -1254.31744 310.82422 DYNA PROP> 20.08941 -994.57399 262.88690 3.10277 4.12797 DYNA INTERN> 76.49688 100.36716 0.00000 40.04165 34.35866 DYNA EXTERN> -164.73426 -1191.55175 0.00000 -149.29579 0.00000 DYNA PRESS> 0.00000 -2.75198 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 -996.88001 251.32954 -1248.20955 304.39176 DYNA PROP> 21.20406 -994.68920 258.26101 2.19081 548.71084 DYNA INTERN> 85.80236 104.73089 0.00000 36.15369 32.98102 DYNA EXTERN> -183.24342 -1174.33529 0.00000 -150.29880 0.00000 DYNA PRESS> 0.00000 -365.80723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.88776 244.95055 -1241.83831 296.66600 AVER PROP> 20.79763 -994.59211 251.83906 2.29565 262.95525 AVER INTERN> 79.17736 114.05860 0.00000 36.37940 35.49454 AVER EXTERN> -175.70709 -1182.33697 0.00000 -148.90415 0.00000 AVER PRESS> 0.00000 -175.30350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2126.00000 0.40156 8.63319 8.88154 10.45588 FLUC PROP> 0.66712 0.07227 8.37406 0.43098 279.67395 FLUC INTERN> 6.13696 7.27888 0.00000 3.57987 4.32932 FLUC EXTERN> 6.93314 5.55259 0.00000 2.57697 0.00000 FLUC PRESS> 0.00000 186.44930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.26361292E-04 -1.26361292E-04 E AT STEP 0 : -994.52886 -994.52886 CORR. COEFFICIENT : -0.50474622 -0.50474622 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.88001 251.32954 -1248.20955 304.39176 DYNA PROP> 21.20406 -994.48556 258.26101 2.39445 548.71084 DYNA INTERN> 85.80236 104.73089 0.00000 36.15369 32.98102 DYNA EXTERN> -183.24342 -1174.33529 0.00000 -150.29880 0.00000 DYNA PRESS> 0.00000 -365.80723 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 -996.65560 245.36864 -1242.02424 297.17236 DYNA PROP> 21.75177 -994.67401 252.74507 1.98159 43.15809 DYNA INTERN> 80.13743 107.28496 0.00000 37.76020 40.79629 DYNA EXTERN> -179.57465 -1179.44008 0.00000 -148.98839 0.00000 DYNA PRESS> 0.00000 -28.77206 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 -997.17745 255.09452 -1252.27196 308.95162 DYNA PROP> 20.75288 -994.55836 261.80668 2.61909 262.12696 DYNA INTERN> 83.16315 113.79006 0.00000 30.74619 36.84166 DYNA EXTERN> -177.32642 -1190.66978 0.00000 -148.81683 0.00000 DYNA PRESS> 0.00000 -174.75131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.17745 255.09452 -1252.27196 308.95162 DYNA PROP> 20.75288 -996.07041 261.80668 1.10704 262.12696 DYNA INTERN> 83.16315 113.79006 0.00000 30.74619 36.84166 DYNA EXTERN> -177.32642 -1190.66978 0.00000 -148.81683 0.00000 DYNA PRESS> 0.00000 -174.75131 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 -996.80877 245.71564 -1242.52441 297.59263 DYNA PROP> 21.42633 -994.46825 252.71603 2.34052 369.90269 DYNA INTERN> 78.33619 121.71387 0.00000 39.73950 32.91500 DYNA EXTERN> -184.65873 -1181.45868 0.00000 -149.11155 0.00000 DYNA PRESS> 0.00000 -246.60179 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 -997.57309 242.94097 -1240.51406 294.23214 DYNA PROP> 20.29101 -994.36978 249.47424 3.20331 568.34601 DYNA INTERN> 70.77275 122.27843 0.00000 40.15148 36.22736 DYNA EXTERN> -173.98204 -1186.37981 0.00000 -149.58222 0.00000 DYNA PRESS> 0.00000 -378.89734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.57309 242.94097 -1240.51406 294.23214 DYNA PROP> 20.29101 -995.61626 249.47424 1.95683 568.34601 DYNA INTERN> 70.77275 122.27843 0.00000 40.15148 36.22736 DYNA EXTERN> -173.98204 -1186.37981 0.00000 -149.58222 0.00000 DYNA PRESS> 0.00000 -378.89734 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 -996.62509 238.54141 -1235.16650 288.90373 DYNA PROP> 21.48718 -994.54434 245.89101 2.08075 73.61975 DYNA INTERN> 73.79594 113.37744 0.00000 45.14133 38.80613 DYNA EXTERN> -176.99398 -1177.26918 0.00000 -152.02418 0.00000 DYNA PRESS> 0.00000 -49.07983 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 -997.17911 242.75565 -1239.93476 294.00770 DYNA PROP> 20.95283 -994.54427 249.78058 2.63484 330.17266 DYNA INTERN> 66.90081 126.24668 0.00000 41.03434 31.47688 DYNA EXTERN> -171.67986 -1181.69925 0.00000 -152.21437 0.00000 DYNA PRESS> 0.00000 -220.11510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.17911 242.75565 -1239.93476 294.00770 DYNA PROP> 20.95283 -996.03780 249.78058 1.14131 330.17266 DYNA INTERN> 66.90081 126.24668 0.00000 41.03434 31.47688 DYNA EXTERN> -171.67986 -1181.69925 0.00000 -152.21437 0.00000 DYNA PRESS> 0.00000 -220.11510 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 -996.73839 247.12457 -1243.86295 299.29901 DYNA PROP> 22.09869 -994.59737 254.66801 2.14102 180.55602 DYNA INTERN> 84.32782 108.09884 0.00000 37.89348 33.85418 DYNA EXTERN> -169.34884 -1185.89917 0.00000 -152.78927 0.00000 DYNA PRESS> 0.00000 -120.37068 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 -996.98046 248.48729 -1245.46775 300.94944 DYNA PROP> 21.80275 -994.54421 255.78083 2.43625 -575.41768 DYNA INTERN> 82.84698 106.95084 0.00000 44.30242 35.41642 DYNA EXTERN> -178.03563 -1184.46610 0.00000 -152.48268 0.00000 DYNA PRESS> 0.00000 383.61178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98046 248.48729 -1245.46775 300.94944 DYNA PROP> 21.80275 -994.83724 255.78083 2.14322 -575.41768 DYNA INTERN> 82.84698 106.95084 0.00000 44.30242 35.41642 DYNA EXTERN> -178.03563 -1184.46610 0.00000 -152.48268 0.00000 DYNA PRESS> 0.00000 383.61178 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 -996.56659 239.82409 -1236.39068 290.45721 DYNA PROP> 22.47281 -994.55140 247.48773 2.01520 656.91853 DYNA INTERN> 89.39863 114.37770 0.00000 39.22646 43.85739 DYNA EXTERN> -186.20671 -1188.75216 0.00000 -148.29200 0.00000 DYNA PRESS> 0.00000 -437.94569 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 -996.65762 247.26336 -1243.92098 299.46711 DYNA PROP> 21.67119 -994.54788 254.79349 2.10973 303.52108 DYNA INTERN> 81.39094 127.57564 0.00000 32.38731 32.40037 DYNA EXTERN> -183.49690 -1186.50252 0.00000 -147.67581 0.00000 DYNA PRESS> 0.00000 -202.34739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.91317 245.41389 -1242.32705 297.22716 AVER PROP> 21.26388 -994.53320 252.55461 2.37996 248.19696 AVER INTERN> 79.85845 114.69005 0.00000 38.09209 35.87441 AVER EXTERN> -176.96238 -1183.36531 0.00000 -150.51435 0.00000 AVER PRESS> 0.00000 -165.46464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2128.00000 0.37443 8.32600 8.57559 10.08384 FLUC PROP> 0.64835 0.08735 8.09480 0.39896 277.50612 FLUC INTERN> 5.91773 7.01492 0.00000 3.95831 4.42809 FLUC EXTERN> 6.69431 5.28233 0.00000 2.36573 0.00000 FLUC PRESS> 0.00000 185.00408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.70139182E-05 4.70139182E-05 E AT STEP 0 : -994.55673 -994.55673 CORR. COEFFICIENT : 0.15536483 0.15536483 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.65762 247.26336 -1243.92098 299.46711 DYNA PROP> 21.67119 -994.07666 254.79349 2.58095 303.52108 DYNA INTERN> 81.39094 127.57564 0.00000 32.38731 32.40037 DYNA EXTERN> -183.49690 -1186.50252 0.00000 -147.67581 0.00000 DYNA PRESS> 0.00000 -202.34739 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 -997.44921 250.81782 -1248.26703 303.77200 DYNA PROP> 21.23071 -994.40211 257.75552 3.04709 547.07236 DYNA INTERN> 81.85993 114.09444 0.00000 38.27134 34.88464 DYNA EXTERN> -182.25239 -1188.35257 0.00000 -146.77241 0.00000 DYNA PRESS> 0.00000 -364.71491 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 -996.22737 230.05144 -1226.27881 278.62131 DYNA PROP> 22.26985 -994.47564 238.00399 1.75172 49.16928 DYNA INTERN> 83.36591 121.22860 0.00000 32.92522 35.26000 DYNA EXTERN> -173.68180 -1180.01261 0.00000 -145.36414 0.00000 DYNA PRESS> 0.00000 -32.77952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.22737 230.05144 -1226.27881 278.62131 DYNA PROP> 22.26985 -995.35278 238.00399 0.87458 49.16928 DYNA INTERN> 83.36591 121.22860 0.00000 32.92522 35.26000 DYNA EXTERN> -173.68180 -1180.01261 0.00000 -145.36414 0.00000 DYNA PRESS> 0.00000 -32.77952 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 -996.40442 237.02937 -1233.43380 287.07246 DYNA PROP> 22.30790 -994.47241 244.90517 1.93202 178.77020 DYNA INTERN> 90.32702 115.83936 0.00000 36.42222 35.12367 DYNA EXTERN> -176.05777 -1187.12880 0.00000 -147.95950 0.00000 DYNA PRESS> 0.00000 -119.18013 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 -996.59105 240.87394 -1237.46499 291.72872 DYNA PROP> 21.96428 -994.56396 248.54174 2.02709 -149.45523 DYNA INTERN> 86.31944 113.87586 0.00000 41.07422 37.81082 DYNA EXTERN> -184.46526 -1181.22562 0.00000 -150.85446 0.00000 DYNA PRESS> 0.00000 99.63682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.59105 240.87394 -1237.46499 291.72872 DYNA PROP> 21.96428 -994.80804 248.54174 1.78301 -149.45523 DYNA INTERN> 86.31944 113.87586 0.00000 41.07422 37.81082 DYNA EXTERN> -184.46526 -1181.22562 0.00000 -150.85446 0.00000 DYNA PRESS> 0.00000 99.63682 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 -996.82744 249.64796 -1246.47541 302.35516 DYNA PROP> 21.76370 -994.57326 257.01798 2.25418 312.39427 DYNA INTERN> 82.83480 112.18956 0.00000 42.82411 36.21881 DYNA EXTERN> -180.36095 -1188.07894 0.00000 -152.10280 0.00000 DYNA PRESS> 0.00000 -208.26285 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 -997.16234 246.58896 -1243.75130 298.65032 DYNA PROP> 21.32595 -994.66593 253.65705 2.49641 276.10035 DYNA INTERN> 76.59046 116.07707 0.00000 30.91308 38.17562 DYNA EXTERN> -180.41506 -1169.26489 0.00000 -155.82757 0.00000 DYNA PRESS> 0.00000 -184.06690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16234 246.58896 -1243.75130 298.65032 DYNA PROP> 21.32595 -993.79230 253.65705 3.37003 276.10035 DYNA INTERN> 76.59046 116.07707 0.00000 30.91308 38.17562 DYNA EXTERN> -180.41506 -1169.26489 0.00000 -155.82757 0.00000 DYNA PRESS> 0.00000 -184.06690 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 -997.11967 245.72871 -1242.84838 297.60846 DYNA PROP> 21.36358 -994.57046 252.72813 2.54921 586.04015 DYNA INTERN> 87.42199 106.25651 0.00000 28.59240 40.24175 DYNA EXTERN> -170.04185 -1180.57807 0.00000 -154.74112 0.00000 DYNA PRESS> 0.00000 -390.69343 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 -996.86748 239.52779 -1236.39526 290.09836 DYNA PROP> 22.04158 -994.54820 246.88240 2.31928 432.59310 DYNA INTERN> 83.00683 109.52221 0.00000 35.29143 36.11003 DYNA EXTERN> -169.29356 -1180.66632 0.00000 -150.36589 0.00000 DYNA PRESS> 0.00000 -288.39540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.86748 239.52779 -1236.39526 290.09836 DYNA PROP> 22.04158 -997.15781 246.88240 -0.29034 432.59310 DYNA INTERN> 83.00683 109.52221 0.00000 35.29143 36.11003 DYNA EXTERN> -169.29356 -1180.66632 0.00000 -150.36589 0.00000 DYNA PRESS> 0.00000 -288.39540 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 -996.42770 240.57792 -1237.00562 291.37020 DYNA PROP> 21.72517 -994.44533 248.11179 1.98237 155.49454 DYNA INTERN> 93.07804 107.59912 0.00000 39.63869 44.49384 DYNA EXTERN> -180.36499 -1191.16825 0.00000 -150.28207 0.00000 DYNA PRESS> 0.00000 -103.66303 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 -996.54789 245.27874 -1241.82663 297.06349 DYNA PROP> 21.68150 -994.46369 252.76510 2.08420 -48.93823 DYNA INTERN> 91.22722 115.43167 0.00000 29.37033 31.56186 DYNA EXTERN> -172.65518 -1184.87172 0.00000 -151.89081 0.00000 DYNA PRESS> 0.00000 32.62548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.93110 244.73438 -1241.66547 296.40419 AVER PROP> 21.43774 -994.50828 252.00451 2.42282 253.43925 AVER INTERN> 83.03972 113.44671 0.00000 36.48841 35.79423 AVER EXTERN> -177.01803 -1182.89330 0.00000 -150.52322 0.00000 AVER PRESS> 0.00000 -168.95950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2130.00000 0.40985 8.68261 8.95115 10.51573 FLUC PROP> 0.62553 0.09536 8.44204 0.43986 291.69412 FLUC INTERN> 6.50922 7.36091 0.00000 4.21152 4.47342 FLUC EXTERN> 7.15466 6.67580 0.00000 3.11956 0.00000 FLUC PRESS> 0.00000 194.46275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.05496248E-05 -4.05496248E-05 E AT STEP 0 : -994.48798 -994.48798 CORR. COEFFICIENT : -0.12274660 -0.12274660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.54789 245.27874 -1241.82663 297.06349 DYNA PROP> 21.68150 -995.58014 252.76510 0.96775 -48.93823 DYNA INTERN> 91.22722 115.43167 0.00000 29.37033 31.56186 DYNA EXTERN> -172.65518 -1184.87172 0.00000 -151.89081 0.00000 DYNA PRESS> 0.00000 32.62548 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 -996.90635 250.98893 -1247.89528 303.97924 DYNA PROP> 21.26733 -994.41144 257.94255 2.49491 229.72355 DYNA INTERN> 81.80016 96.22598 0.00000 39.82556 33.30928 DYNA EXTERN> -180.16005 -1167.57087 0.00000 -151.32534 0.00000 DYNA PRESS> 0.00000 -153.14903 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 -996.71992 240.03880 -1236.75872 290.71726 DYNA PROP> 20.99107 -994.52917 246.99421 2.19074 184.97571 DYNA INTERN> 74.36602 122.18028 0.00000 32.10466 34.57516 DYNA EXTERN> -169.60097 -1180.69200 0.00000 -149.69188 0.00000 DYNA PRESS> 0.00000 -123.31714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.71992 240.03880 -1236.75872 290.71726 DYNA PROP> 20.99107 -998.24520 246.99421 -1.52528 184.97571 DYNA INTERN> 74.36602 122.18028 0.00000 32.10466 34.57516 DYNA EXTERN> -169.60097 -1180.69200 0.00000 -149.69188 0.00000 DYNA PRESS> 0.00000 -123.31714 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 -996.69389 243.39100 -1240.08489 294.77720 DYNA PROP> 21.19864 -994.52633 250.47313 2.16756 -73.75876 DYNA INTERN> 78.69615 102.36304 0.00000 39.58329 37.96834 DYNA EXTERN> -169.75921 -1180.75898 0.00000 -148.17753 0.00000 DYNA PRESS> 0.00000 49.17251 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 -997.42099 246.60138 -1244.02237 298.66536 DYNA PROP> 20.80486 -994.41260 253.13387 3.00839 -135.65898 DYNA INTERN> 75.53378 109.21277 0.00000 48.81990 34.46889 DYNA EXTERN> -179.37886 -1184.77202 0.00000 -147.90681 0.00000 DYNA PRESS> 0.00000 90.43932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.42099 246.60138 -1244.02237 298.66536 DYNA PROP> 20.80486 -993.98332 253.13387 3.43766 -135.65898 DYNA INTERN> 75.53378 109.21277 0.00000 48.81990 34.46889 DYNA EXTERN> -179.37886 -1184.77202 0.00000 -147.90681 0.00000 DYNA PRESS> 0.00000 90.43932 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 -997.20231 236.76774 -1233.97006 286.75559 DYNA PROP> 21.40595 -994.46333 243.82689 2.73899 70.28168 DYNA INTERN> 77.93136 109.99856 0.00000 43.03654 45.12739 DYNA EXTERN> -169.03211 -1190.11982 0.00000 -150.91198 0.00000 DYNA PRESS> 0.00000 -46.85446 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 -997.39861 243.19845 -1240.59707 294.54399 DYNA PROP> 21.37685 -994.50740 250.09875 2.89122 414.50841 DYNA INTERN> 74.40264 109.37084 0.00000 53.29279 39.36430 DYNA EXTERN> -183.65896 -1179.31426 0.00000 -154.05443 0.00000 DYNA PRESS> 0.00000 -276.33894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.39861 243.19845 -1240.59707 294.54399 DYNA PROP> 21.37685 -995.58558 250.09875 1.81304 414.50841 DYNA INTERN> 74.40264 109.37084 0.00000 53.29279 39.36430 DYNA EXTERN> -183.65896 -1179.31426 0.00000 -154.05443 0.00000 DYNA PRESS> 0.00000 -276.33894 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 -997.31552 238.63004 -1235.94556 289.01107 DYNA PROP> 20.83397 -994.44486 245.63298 2.87066 446.71967 DYNA INTERN> 81.81068 116.00445 0.00000 43.44831 36.79573 DYNA EXTERN> -180.60234 -1179.03582 0.00000 -154.36657 0.00000 DYNA PRESS> 0.00000 -297.81311 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 -997.29725 244.63025 -1241.92750 296.27808 DYNA PROP> 20.61629 -994.38329 251.57806 2.91396 293.58684 DYNA INTERN> 77.80115 110.23584 0.00000 44.34756 32.97851 DYNA EXTERN> -177.05718 -1179.42734 0.00000 -150.80604 0.00000 DYNA PRESS> 0.00000 -195.72456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.29725 244.63025 -1241.92750 296.27808 DYNA PROP> 20.61629 -996.29896 251.57806 0.99829 293.58684 DYNA INTERN> 77.80115 110.23584 0.00000 44.34756 32.97851 DYNA EXTERN> -177.05718 -1179.42734 0.00000 -150.80604 0.00000 DYNA PRESS> 0.00000 -195.72456 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 -996.55079 240.11838 -1236.66918 290.81364 DYNA PROP> 22.41154 -994.49646 247.73243 2.05433 530.73759 DYNA INTERN> 87.40178 109.70579 0.00000 42.23353 35.80158 DYNA EXTERN> -194.33157 -1166.88425 0.00000 -150.59603 0.00000 DYNA PRESS> 0.00000 -353.82506 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 -997.70935 258.57578 -1256.28514 313.16788 DYNA PROP> 20.41572 -994.37392 264.91087 3.33543 -275.25671 DYNA INTERN> 77.73504 97.20255 0.00000 41.66833 33.26027 DYNA EXTERN> -170.64685 -1188.09023 0.00000 -147.41424 0.00000 DYNA PRESS> 0.00000 183.50447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.88197 242.22083 -1239.10280 293.35996 AVER PROP> 21.33587 -994.48122 249.41750 2.40075 253.14821 AVER INTERN> 81.68882 110.66379 0.00000 41.78906 35.55811 AVER EXTERN> -178.19426 -1179.65634 0.00000 -150.95197 0.00000 AVER PRESS> 0.00000 -168.76547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2132.00000 0.40143 8.88106 9.13355 10.75608 FLUC PROP> 0.68330 0.05751 8.61424 0.43362 271.80680 FLUC INTERN> 6.47373 6.71798 0.00000 6.10080 3.93903 FLUC EXTERN> 7.00095 5.88059 0.00000 2.05508 0.00000 FLUC PRESS> 0.00000 181.20453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.65922057E-05 -3.65922057E-05 E AT STEP 0 : -994.46291 -994.46291 CORR. COEFFICIENT : -0.18366442 -0.18366442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.70935 258.57578 -1256.28514 313.16788 DYNA PROP> 20.41572 -993.85817 264.91087 3.85118 -275.25671 DYNA INTERN> 77.73504 97.20255 0.00000 41.66833 33.26027 DYNA EXTERN> -170.64685 -1188.09023 0.00000 -147.41424 0.00000 DYNA PRESS> 0.00000 183.50447 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 -996.67093 258.79756 -1255.46849 313.43648 DYNA PROP> 21.94310 -994.44330 266.19810 2.22763 80.64693 DYNA INTERN> 80.33904 101.64670 0.00000 36.63804 38.47193 DYNA EXTERN> -177.82024 -1189.20974 0.00000 -145.53422 0.00000 DYNA PRESS> 0.00000 -53.76462 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 -996.60695 229.92640 -1226.53335 278.46986 DYNA PROP> 21.77304 -994.48212 237.30637 2.12483 140.29953 DYNA INTERN> 83.63850 125.82623 0.00000 32.95996 37.95611 DYNA EXTERN> -163.65815 -1197.28754 0.00000 -145.96847 0.00000 DYNA PRESS> 0.00000 -93.53302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.60695 229.92640 -1226.53335 278.46986 DYNA PROP> 21.77304 -992.77203 237.30637 3.83493 140.29953 DYNA INTERN> 83.63850 125.82623 0.00000 32.95996 37.95611 DYNA EXTERN> -163.65815 -1197.28754 0.00000 -145.96847 0.00000 DYNA PRESS> 0.00000 -93.53302 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 -997.19264 260.70393 -1257.89657 315.74534 DYNA PROP> 20.05392 -994.49059 267.50255 2.70205 241.40125 DYNA INTERN> 70.09784 112.61307 0.00000 28.98481 35.70098 DYNA EXTERN> -170.27864 -1185.96131 0.00000 -149.05333 0.00000 DYNA PRESS> 0.00000 -160.93417 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 -997.28803 251.31420 -1248.60223 304.37318 DYNA PROP> 20.39626 -994.51030 257.97713 2.77773 243.26183 DYNA INTERN> 71.20446 109.42880 0.00000 35.49054 39.19456 DYNA EXTERN> -174.71933 -1176.54454 0.00000 -152.65671 0.00000 DYNA PRESS> 0.00000 -162.17455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.28803 251.31420 -1248.60223 304.37318 DYNA PROP> 20.39626 -991.63354 257.97713 5.65449 243.26183 DYNA INTERN> 71.20446 109.42880 0.00000 35.49054 39.19456 DYNA EXTERN> -174.71933 -1176.54454 0.00000 -152.65671 0.00000 DYNA PRESS> 0.00000 -162.17455 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 -996.50758 230.68761 -1227.19518 279.39178 DYNA PROP> 21.47998 -994.44746 238.04858 2.06011 634.81526 DYNA INTERN> 81.13716 115.54625 0.00000 42.19437 42.19345 DYNA EXTERN> -174.83635 -1183.51941 0.00000 -149.91066 0.00000 DYNA PRESS> 0.00000 -423.21017 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 -996.84335 240.69256 -1237.53591 291.50904 DYNA PROP> 20.89915 -994.50126 247.63008 2.34209 169.39346 DYNA INTERN> 82.77111 116.33105 0.00000 39.17907 37.27820 DYNA EXTERN> -178.08731 -1182.55728 0.00000 -152.45074 0.00000 DYNA PRESS> 0.00000 -112.92897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.84335 240.69256 -1237.53591 291.50904 DYNA PROP> 20.89915 -995.75598 247.63008 1.08736 169.39346 DYNA INTERN> 82.77111 116.33105 0.00000 39.17907 37.27820 DYNA EXTERN> -178.08731 -1182.55728 0.00000 -152.45074 0.00000 DYNA PRESS> 0.00000 -112.92897 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 -996.61825 239.03185 -1235.65010 289.49771 DYNA PROP> 21.72736 -994.48950 246.33314 2.12876 22.52230 DYNA INTERN> 82.23984 103.47093 0.00000 44.29533 38.25436 DYNA EXTERN> -169.89943 -1183.75301 0.00000 -150.25811 0.00000 DYNA PRESS> 0.00000 -15.01486 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 -997.25996 251.52978 -1248.78974 304.63428 DYNA PROP> 20.65014 -994.33067 258.11375 2.92928 259.07773 DYNA INTERN> 69.66419 98.44937 0.00000 46.54538 39.90508 DYNA EXTERN> -172.65404 -1182.84590 0.00000 -147.85382 0.00000 DYNA PRESS> 0.00000 -172.71849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.25996 251.52978 -1248.78974 304.63428 DYNA PROP> 20.65014 -995.10818 258.11375 2.15178 259.07773 DYNA INTERN> 69.66419 98.44937 0.00000 46.54538 39.90508 DYNA EXTERN> -172.65404 -1182.84590 0.00000 -147.85382 0.00000 DYNA PRESS> 0.00000 -172.71849 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 -996.34994 238.57611 -1234.92605 288.94575 DYNA PROP> 21.99808 -994.41755 246.19583 1.93239 198.18038 DYNA INTERN> 81.52781 108.56281 0.00000 41.80396 42.68178 DYNA EXTERN> -182.25047 -1180.78706 0.00000 -146.46488 0.00000 DYNA PRESS> 0.00000 -132.12025 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 -996.20173 225.14243 -1221.34416 272.67587 DYNA PROP> 22.12764 -994.36713 232.53627 1.83460 -256.35219 DYNA INTERN> 98.55692 109.27744 0.00000 45.11490 36.37520 DYNA EXTERN> -175.71732 -1191.02744 0.00000 -143.92385 0.00000 DYNA PRESS> 0.00000 170.90146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.82851 242.54942 -1239.37793 293.75794 AVER PROP> 21.37569 -994.45192 249.68130 2.37659 245.45215 AVER INTERN> 81.99016 110.50908 0.00000 41.03353 35.44743 AVER EXTERN> -176.04614 -1183.93880 0.00000 -148.37319 0.00000 AVER PRESS> 0.00000 -163.63477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2134.00000 0.41778 9.39239 9.66921 11.37537 FLUC PROP> 0.68164 0.07699 9.14749 0.45183 252.08681 FLUC INTERN> 6.40603 7.01981 0.00000 4.27989 4.03105 FLUC EXTERN> 7.07142 6.28699 0.00000 2.45727 0.00000 FLUC PRESS> 0.00000 168.05787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.30980046E-04 1.30980046E-04 E AT STEP 0 : -994.51748 -994.51748 CORR. COEFFICIENT : 0.49113210 0.49113210 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.20173 225.14243 -1221.34416 272.67587 DYNA PROP> 22.12764 -991.53987 232.53627 4.66185 -256.35219 DYNA INTERN> 98.55692 109.27744 0.00000 45.11490 36.37520 DYNA EXTERN> -175.71732 -1191.02744 0.00000 -143.92385 0.00000 DYNA PRESS> 0.00000 170.90146 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 -996.75737 250.73168 -1247.48905 303.66767 DYNA PROP> 20.67127 -994.36697 257.53394 2.39040 -57.27600 DYNA INTERN> 74.47329 122.68102 0.00000 32.91562 39.90161 DYNA EXTERN> -185.75522 -1187.18034 0.00000 -144.52503 0.00000 DYNA PRESS> 0.00000 38.18400 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 -996.91383 241.82502 -1238.73886 292.88060 DYNA PROP> 20.55330 -994.39731 248.49484 2.51652 -28.43236 DYNA INTERN> 76.74545 116.01426 0.00000 40.05684 31.41503 DYNA EXTERN> -179.08042 -1172.13848 0.00000 -151.75154 0.00000 DYNA PRESS> 0.00000 18.95491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.91383 241.82502 -1238.73886 292.88060 DYNA PROP> 20.55330 -994.52732 248.49484 2.38651 -28.43236 DYNA INTERN> 76.74545 116.01426 0.00000 40.05684 31.41503 DYNA EXTERN> -179.08042 -1172.13848 0.00000 -151.75154 0.00000 DYNA PRESS> 0.00000 18.95491 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 -996.49929 236.32861 -1232.82790 286.22374 DYNA PROP> 20.94446 -994.51299 243.45162 1.98630 411.06776 DYNA INTERN> 82.95550 107.64286 0.00000 42.02557 34.12128 DYNA EXTERN> -173.27861 -1172.65606 0.00000 -153.63844 0.00000 DYNA PRESS> 0.00000 -274.04517 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 -996.79536 233.17767 -1229.97303 282.40756 DYNA PROP> 21.08591 -994.38441 239.87966 2.41095 505.32550 DYNA INTERN> 76.45203 115.20112 0.00000 37.54468 37.11980 DYNA EXTERN> -172.09111 -1171.29681 0.00000 -152.90273 0.00000 DYNA PRESS> 0.00000 -336.88366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03562 OLD TEMPERATURE - 282.4076 NEW TEMPERATURE - 302.8850 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.7816259 VELOCITY : 2.78366564E-14 -2.21097282E-14 7.78181410E-03 ANGULAR MOMENTUM : 53.468896 443.82820 1.53071322E-09 KINETIC ENERGY : 0.10649385 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -980.49383 249.47920 -1229.97303 302.15077 DYNA PROP> 21.08591 -978.25870 256.19085 2.23512 508.20140 DYNA INTERN> 76.45203 115.20112 0.00000 37.54468 37.11980 DYNA EXTERN> -172.09111 -1171.29681 0.00000 -152.90273 0.00000 DYNA PRESS> 0.00000 -338.80093 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 -980.36715 260.51494 -1240.88209 315.51644 DYNA PROP> 20.78378 -977.74924 267.23757 2.61791 487.82655 DYNA INTERN> 80.56774 100.05332 0.00000 50.24268 36.12080 DYNA EXTERN> -178.01390 -1178.18783 0.00000 -151.66489 0.00000 DYNA PRESS> 0.00000 -325.21770 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 -979.88883 246.63323 -1226.52206 298.70394 DYNA PROP> 21.77101 -977.78677 253.99675 2.10206 123.34695 DYNA INTERN> 84.13977 109.89628 0.00000 49.79623 34.28996 DYNA EXTERN> -167.40296 -1188.13843 0.00000 -149.10291 0.00000 DYNA PRESS> 0.00000 -82.23130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98492 OLD TEMPERATURE - 298.7039 NEW TEMPERATURE - 289.7613 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.7732265 VELOCITY : -6.69423197E-15 2.77069208E-16 1.63896750E-03 ANGULAR MOMENTUM : -14.423379 72.705455 3.63880466E-10 KINETIC ENERGY : 4.72393041E-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> 1067600 2135.20000 -987.29471 239.22735 -1226.52206 289.73449 DYNA PROP> 21.77101 -984.84032 246.58965 2.45438 122.57268 DYNA INTERN> 84.13977 109.89628 0.00000 49.79623 34.28996 DYNA EXTERN> -167.40296 -1188.13843 0.00000 -149.10291 0.00000 DYNA PRESS> 0.00000 -81.71512 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 -987.43801 249.74543 -1237.18344 302.47321 DYNA PROP> 21.53482 -985.29732 256.85457 2.14069 -66.26563 DYNA INTERN> 77.39540 117.65610 0.00000 41.81037 35.83510 DYNA EXTERN> -168.17480 -1193.74266 0.00000 -147.96294 0.00000 DYNA PRESS> 0.00000 44.17708 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 -987.17736 234.46437 -1221.64173 283.96592 DYNA PROP> 22.18802 -985.41941 242.14981 1.75796 313.15311 DYNA INTERN> 93.46114 113.11778 0.00000 39.87564 36.43934 DYNA EXTERN> -174.50624 -1178.51171 0.00000 -151.51769 0.00000 DYNA PRESS> 0.00000 -208.76874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -987.17736 234.46437 -1221.64173 283.96592 DYNA PROP> 22.18802 -983.60108 242.14981 3.57628 313.15311 DYNA INTERN> 93.46114 113.11778 0.00000 39.87564 36.43934 DYNA EXTERN> -174.50624 -1178.51171 0.00000 -151.51769 0.00000 DYNA PRESS> 0.00000 -208.76874 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 -988.13202 248.81377 -1236.94579 301.34485 DYNA PROP> 20.55639 -985.49057 255.33904 2.64145 -34.81169 DYNA INTERN> 81.56606 124.26843 0.00000 51.13806 27.63239 DYNA EXTERN> -181.09357 -1189.48722 0.00000 -150.96994 0.00000 DYNA PRESS> 0.00000 23.20779 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 -988.09268 252.68643 -1240.77911 306.03513 DYNA PROP> 20.72453 -985.37356 259.32556 2.71912 355.19861 DYNA INTERN> 79.83793 109.66779 0.00000 50.12487 31.67643 DYNA EXTERN> -169.02284 -1193.10415 0.00000 -149.95913 0.00000 DYNA PRESS> 0.00000 -236.79908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -989.78974 246.44930 -1236.23904 298.48118 AVER PROP> 21.26588 -987.46260 253.43249 2.32714 254.74898 AVER INTERN> 82.64267 112.27863 0.00000 41.52831 36.11618 AVER EXTERN> -175.54959 -1183.25488 0.00000 -150.00037 0.00000 AVER PRESS> 0.00000 -169.83266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2136.00000 6.30563 8.95875 8.84782 10.85017 FLUC PROP> 0.57968 6.32343 8.80697 0.36394 235.15813 FLUC INTERN> 6.30121 7.23304 0.00000 4.51122 4.26158 FLUC EXTERN> 6.03146 7.75538 0.00000 2.87794 0.00000 FLUC PRESS> 0.00000 156.77209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29822200E-02 1.29822200E-02 E AT STEP 0 : -993.96020 -993.96020 CORR. COEFFICIENT : 0.59265953 0.59265953 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -988.09268 252.68643 -1240.77911 306.03513 DYNA PROP> 20.72453 -986.93802 259.32556 1.15466 355.19861 DYNA INTERN> 79.83793 109.66779 0.00000 50.12487 31.67643 DYNA EXTERN> -169.02284 -1193.10415 0.00000 -149.95913 0.00000 DYNA PRESS> 0.00000 -236.79908 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 -987.95407 249.47904 -1237.43311 302.15058 DYNA PROP> 21.06734 -985.22582 256.21269 2.72825 156.24753 DYNA INTERN> 79.24985 103.01367 0.00000 42.11529 35.93720 DYNA EXTERN> -166.43850 -1183.29900 0.00000 -148.01163 0.00000 DYNA PRESS> 0.00000 -104.16502 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 -987.66463 249.08988 -1236.75451 301.67925 DYNA PROP> 21.55870 -985.30304 256.07655 2.36158 292.28572 DYNA INTERN> 84.52991 108.93823 0.00000 41.09068 35.61537 DYNA EXTERN> -173.15141 -1182.73499 0.00000 -151.04229 0.00000 DYNA PRESS> 0.00000 -194.85715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99243 OLD TEMPERATURE - 301.6793 NEW TEMPERATURE - 297.1283 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.7974629 VELOCITY : -1.47576956E-14 -1.56057121E-14 -2.52022170E-03 ANGULAR MOMENTUM : 108.16888 262.66412 -2.69771680E-10 KINETIC ENERGY : 1.11696689E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -991.60314 245.15137 -1236.75451 296.90922 DYNA PROP> 21.55870 -989.27444 252.13724 2.32870 291.84820 DYNA INTERN> 84.52991 108.93823 0.00000 41.09068 35.61537 DYNA EXTERN> -173.15141 -1182.73499 0.00000 -151.04229 0.00000 DYNA PRESS> 0.00000 -194.56547 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 -992.30043 253.03914 -1245.33957 306.46231 DYNA PROP> 20.38485 -989.32250 259.57043 2.97793 445.55068 DYNA INTERN> 74.74068 114.37189 0.00000 35.94033 38.96721 DYNA EXTERN> -176.98140 -1186.89982 0.00000 -145.47845 0.00000 DYNA PRESS> 0.00000 -297.03379 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 -991.82643 250.17222 -1241.99865 302.99010 DYNA PROP> 21.00578 -989.31040 256.95362 2.51604 204.38558 DYNA INTERN> 79.34893 108.24548 0.00000 44.64196 32.46915 DYNA EXTERN> -174.85310 -1184.16548 0.00000 -147.68558 0.00000 DYNA PRESS> 0.00000 -136.25705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98981 OLD TEMPERATURE - 302.9901 NEW TEMPERATURE - 296.8438 DETAILS ABOUT CENTRE OF MASS POSITION : 2.45667912E-02 -1.36533821E-02 -1.7996013 VELOCITY : -6.12118561E-15 1.10714046E-15 -8.20489709E-04 ANGULAR MOMENTUM : -37.236852 40.868872 -1.58217219E-10 KINETIC ENERGY : 1.18388382E-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> 1068400 2136.80000 -996.91397 245.08468 -1241.99865 296.82845 DYNA PROP> 21.00578 -994.65331 251.86472 2.26065 203.75176 DYNA INTERN> 79.34893 108.24548 0.00000 44.64196 32.46915 DYNA EXTERN> -174.85310 -1184.16548 0.00000 -147.68558 0.00000 DYNA PRESS> 0.00000 -135.83450 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 -996.49994 239.57777 -1236.07771 290.15889 DYNA PROP> 21.33781 -994.57220 246.79973 1.92774 62.67923 DYNA INTERN> 75.40245 129.27301 0.00000 49.50379 39.07817 DYNA EXTERN> -184.15535 -1195.01238 0.00000 -150.16740 0.00000 DYNA PRESS> 0.00000 -41.78615 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 -997.73428 266.35432 -1264.08860 322.58866 DYNA PROP> 19.51478 -994.37627 272.17236 3.35801 435.66181 DYNA INTERN> 62.64625 102.03077 0.00000 46.92522 28.77099 DYNA EXTERN> -178.29028 -1175.56211 0.00000 -150.60943 0.00000 DYNA PRESS> 0.00000 -290.44121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.73428 266.35432 -1264.08860 322.58866 DYNA PROP> 19.51478 -994.70816 272.17236 3.02612 435.66181 DYNA INTERN> 62.64625 102.03077 0.00000 46.92522 28.77099 DYNA EXTERN> -178.29028 -1175.56211 0.00000 -150.60943 0.00000 DYNA PRESS> 0.00000 -290.44121 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 -996.33484 220.05495 -1216.38978 266.51429 DYNA PROP> 21.70247 -994.46574 227.22785 1.86910 509.90026 DYNA INTERN> 87.38671 121.26560 0.00000 42.64719 42.43561 DYNA EXTERN> -185.32564 -1169.60595 0.00000 -155.19331 0.00000 DYNA PRESS> 0.00000 -339.93350 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 -996.94046 242.39125 -1239.33171 293.56637 DYNA PROP> 20.46916 -994.50465 249.08671 2.43581 439.24104 DYNA INTERN> 71.13410 109.04855 0.00000 39.47847 43.52684 DYNA EXTERN> -168.71731 -1180.02462 0.00000 -153.77775 0.00000 DYNA PRESS> 0.00000 -292.82736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.94046 242.39125 -1239.33171 293.56637 DYNA PROP> 20.46916 -993.71443 249.08671 3.22603 439.24104 DYNA INTERN> 71.13410 109.04855 0.00000 39.47847 43.52684 DYNA EXTERN> -168.71731 -1180.02462 0.00000 -153.77775 0.00000 DYNA PRESS> 0.00000 -292.82736 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 -996.56384 241.87200 -1238.43585 292.93750 DYNA PROP> 21.49280 -994.52104 249.03574 2.04280 -292.29617 DYNA INTERN> 76.61256 121.63378 0.00000 36.97337 42.34249 DYNA EXTERN> -170.57138 -1195.10693 0.00000 -150.31973 0.00000 DYNA PRESS> 0.00000 194.86411 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 -996.92129 242.38527 -1239.30656 293.55913 DYNA PROP> 20.62418 -994.46689 249.17210 2.45440 698.92231 DYNA INTERN> 87.55929 115.42369 0.00000 44.22021 38.28759 DYNA EXTERN> -188.83097 -1183.61374 0.00000 -152.35261 0.00000 DYNA PRESS> 0.00000 -465.94821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -993.92685 245.92798 -1239.85483 297.84980 AVER PROP> 21.16315 -991.61606 252.85961 2.31078 254.96563 AVER INTERN> 80.83745 113.26728 0.00000 40.65677 37.01689 AVER EXTERN> -175.84231 -1185.62341 0.00000 -150.16751 0.00000 AVER PRESS> 0.00000 -169.97709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2138.00000 3.73684 9.20861 9.01580 11.15279 FLUC PROP> 0.69603 3.74357 9.00178 0.44699 293.23935 FLUC INTERN> 6.63941 7.36956 0.00000 5.03637 4.21762 FLUC EXTERN> 6.35553 9.18173 0.00000 2.31680 0.00000 FLUC PRESS> 0.00000 195.49290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12962059E-02 -1.12962059E-02 E AT STEP 0 : -985.96231 -985.96231 CORR. COEFFICIENT : -0.87107660 -0.87107660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.92129 242.38527 -1239.30656 293.55913 DYNA PROP> 20.62418 -994.66771 249.17210 2.25358 698.92231 DYNA INTERN> 87.55929 115.42369 0.00000 44.22021 38.28759 DYNA EXTERN> -188.83097 -1183.61374 0.00000 -152.35261 0.00000 DYNA PRESS> 0.00000 -465.94821 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 -996.73847 246.85182 -1243.59030 298.96868 DYNA PROP> 20.60956 -994.46594 253.83631 2.27253 783.26044 DYNA INTERN> 78.14600 110.31057 0.00000 40.10001 37.85430 DYNA EXTERN> -180.29813 -1178.95777 0.00000 -150.74527 0.00000 DYNA PRESS> 0.00000 -522.17362 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 -997.40534 248.42440 -1245.82974 300.87327 DYNA PROP> 19.79979 -994.43785 254.82188 2.96749 144.34967 DYNA INTERN> 71.70393 124.17231 0.00000 42.71849 37.40373 DYNA EXTERN> -182.55866 -1191.65894 0.00000 -147.61059 0.00000 DYNA PRESS> 0.00000 -96.23311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.40534 248.42440 -1245.82974 300.87327 DYNA PROP> 19.79979 -993.26800 254.82188 4.13734 144.34967 DYNA INTERN> 71.70393 124.17231 0.00000 42.71849 37.40373 DYNA EXTERN> -182.55866 -1191.65894 0.00000 -147.61059 0.00000 DYNA PRESS> 0.00000 -96.23311 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 -997.36732 247.49935 -1244.86666 299.75291 DYNA PROP> 19.91913 -994.52142 253.83846 2.84590 -104.24363 DYNA INTERN> 74.31837 114.69560 0.00000 44.42153 40.07547 DYNA EXTERN> -177.76297 -1194.37807 0.00000 -146.23659 0.00000 DYNA PRESS> 0.00000 69.49575 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 -997.43898 259.03662 -1256.47560 313.72602 DYNA PROP> 20.40644 -994.54479 265.40128 2.89418 294.72975 DYNA INTERN> 69.55905 117.14678 0.00000 35.31709 38.97190 DYNA EXTERN> -177.93875 -1190.72177 0.00000 -148.80991 0.00000 DYNA PRESS> 0.00000 -196.48650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.43898 259.03662 -1256.47560 313.72602 DYNA PROP> 20.40644 -996.74182 265.40128 0.69715 294.72975 DYNA INTERN> 69.55905 117.14678 0.00000 35.31709 38.97190 DYNA EXTERN> -177.93875 -1190.72177 0.00000 -148.80991 0.00000 DYNA PRESS> 0.00000 -196.48650 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 -997.19033 246.71177 -1243.90210 298.79906 DYNA PROP> 20.41989 -994.59995 253.23513 2.59038 211.75217 DYNA INTERN> 74.92615 107.66967 0.00000 48.05039 40.87698 DYNA EXTERN> -178.00472 -1185.37672 0.00000 -152.04385 0.00000 DYNA PRESS> 0.00000 -141.16811 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 -996.86278 247.74394 -1244.60672 300.04915 DYNA PROP> 20.81004 -994.55283 254.36468 2.30996 -108.05314 DYNA INTERN> 73.75893 107.00374 0.00000 41.74312 42.36041 DYNA EXTERN> -180.99400 -1174.80150 0.00000 -153.67742 0.00000 DYNA PRESS> 0.00000 72.03542 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> 1069600 2139.20000 -996.86278 247.74394 -1244.60672 300.04915 DYNA PROP> 20.81004 -994.76069 254.36468 2.10209 -108.05314 DYNA INTERN> 73.75893 107.00374 0.00000 41.74312 42.36041 DYNA EXTERN> -180.99400 -1174.80150 0.00000 -153.67742 0.00000 DYNA PRESS> 0.00000 72.03542 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 -996.37438 236.27585 -1232.65023 286.15984 DYNA PROP> 21.70794 -994.50041 243.14754 1.87397 -146.99452 DYNA INTERN> 75.54480 113.70821 0.00000 39.85239 44.10138 DYNA EXTERN> -175.58067 -1179.76659 0.00000 -150.50974 0.00000 DYNA PRESS> 0.00000 97.99635 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 -996.97376 243.10513 -1240.07889 294.43096 DYNA PROP> 20.35456 -994.40824 249.54394 2.56551 78.14354 DYNA INTERN> 78.80744 112.47521 0.00000 34.53109 36.35507 DYNA EXTERN> -173.86043 -1178.49220 0.00000 -149.89508 0.00000 DYNA PRESS> 0.00000 -52.09569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.97376 243.10513 -1240.07889 294.43096 DYNA PROP> 20.35456 -993.99238 249.54394 2.98138 78.14354 DYNA INTERN> 78.80744 112.47521 0.00000 34.53109 36.35507 DYNA EXTERN> -173.86043 -1178.49220 0.00000 -149.89508 0.00000 DYNA PRESS> 0.00000 -52.09569 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 -996.69212 242.29753 -1238.98965 293.45286 DYNA PROP> 20.56410 -994.48283 248.86523 2.20929 482.97260 DYNA INTERN> 79.93994 109.43997 0.00000 38.80675 39.74112 DYNA EXTERN> -175.88908 -1177.33408 0.00000 -153.69428 0.00000 DYNA PRESS> 0.00000 -321.98174 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 -996.46044 248.16690 -1244.62734 300.56141 DYNA PROP> 21.30419 -994.59476 255.09739 1.86567 278.23937 DYNA INTERN> 74.47085 108.98434 0.00000 38.98875 34.31109 DYNA EXTERN> -161.67334 -1188.58271 0.00000 -151.12633 0.00000 DYNA PRESS> 0.00000 -185.49292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.77257 243.63291 -1240.40547 295.07017 AVER PROP> 20.97421 -994.51291 250.41365 2.25965 254.38940 AVER INTERN> 78.92859 111.79692 0.00000 41.27836 37.82448 AVER EXTERN> -175.76887 -1183.97743 0.00000 -150.48752 0.00000 AVER PRESS> 0.00000 -169.59294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2140.00000 0.37030 8.68123 8.90702 10.51407 FLUC PROP> 0.62688 0.07449 8.44594 0.39533 244.71446 FLUC INTERN> 5.92270 7.55250 0.00000 4.30913 4.14035 FLUC EXTERN> 7.15433 8.11214 0.00000 2.33392 0.00000 FLUC PRESS> 0.00000 163.14297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.25262922E-05 3.25262922E-05 E AT STEP 0 : -994.52919 -994.52919 CORR. COEFFICIENT : 0.12604719 0.12604719 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46044 248.16690 -1244.62734 300.56141 DYNA PROP> 21.30419 -995.34082 255.09739 1.11961 278.23937 DYNA INTERN> 74.47085 108.98434 0.00000 38.98875 34.31109 DYNA EXTERN> -161.67334 -1188.58271 0.00000 -151.12633 0.00000 DYNA PRESS> 0.00000 -185.49292 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 -996.66408 244.53225 -1241.19633 296.15939 DYNA PROP> 21.22632 -994.44073 251.31563 2.22336 507.04321 DYNA INTERN> 81.57419 102.08253 0.00000 42.97100 41.69255 DYNA EXTERN> -184.16244 -1172.54078 0.00000 -152.81338 0.00000 DYNA PRESS> 0.00000 -338.02881 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 -996.62567 239.46660 -1236.09227 290.02425 DYNA PROP> 20.85448 -994.47150 246.32825 2.15417 -204.26172 DYNA INTERN> 79.95897 107.08717 0.00000 43.16610 38.77986 DYNA EXTERN> -170.73339 -1182.68654 0.00000 -151.66444 0.00000 DYNA PRESS> 0.00000 136.17448 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> 1070200 2140.40000 -996.62567 239.46660 -1236.09227 290.02425 DYNA PROP> 20.85448 -995.88739 246.32825 0.73828 -204.26172 DYNA INTERN> 79.95897 107.08717 0.00000 43.16610 38.77986 DYNA EXTERN> -170.73339 -1182.68654 0.00000 -151.66444 0.00000 DYNA PRESS> 0.00000 136.17448 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 -996.51319 248.85731 -1245.37050 301.39758 DYNA PROP> 21.76843 -994.52345 255.98000 1.98975 482.68693 DYNA INTERN> 83.60339 109.84877 0.00000 38.49700 40.11609 DYNA EXTERN> -183.78825 -1183.83819 0.00000 -149.80932 0.00000 DYNA PRESS> 0.00000 -321.79129 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 -996.55616 242.27383 -1238.82998 293.42415 DYNA PROP> 20.74553 -994.35582 249.05567 2.20034 204.72870 DYNA INTERN> 85.48380 114.16674 0.00000 38.38341 30.42192 DYNA EXTERN> -169.57894 -1189.45993 0.00000 -148.24699 0.00000 DYNA PRESS> 0.00000 -136.48580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.55616 242.27383 -1238.82998 293.42415 DYNA PROP> 20.74553 -991.01590 249.05567 5.54026 204.72870 DYNA INTERN> 85.48380 114.16674 0.00000 38.38341 30.42192 DYNA EXTERN> -169.57894 -1189.45993 0.00000 -148.24699 0.00000 DYNA PRESS> 0.00000 -136.48580 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 -995.96770 225.26852 -1221.23622 272.82858 DYNA PROP> 22.26997 -994.51551 232.82937 1.45220 -36.83958 DYNA INTERN> 83.59894 119.02201 0.00000 37.24179 36.44838 DYNA EXTERN> -170.47027 -1176.13517 0.00000 -150.94190 0.00000 DYNA PRESS> 0.00000 24.55972 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 -997.16119 250.03704 -1247.19824 302.82639 DYNA PROP> 20.52765 -994.41084 256.34058 2.75035 477.84677 DYNA INTERN> 76.66019 108.83560 0.00000 37.18357 36.06868 DYNA EXTERN> -180.45423 -1171.10039 0.00000 -154.39164 0.00000 DYNA PRESS> 0.00000 -318.56451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16119 250.03704 -1247.19824 302.82639 DYNA PROP> 20.52765 -996.06884 256.34058 1.09236 477.84677 DYNA INTERN> 76.66019 108.83560 0.00000 37.18357 36.06868 DYNA EXTERN> -180.45423 -1171.10039 0.00000 -154.39164 0.00000 DYNA PRESS> 0.00000 -318.56451 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 -996.58488 249.74634 -1246.33122 302.47431 DYNA PROP> 21.58983 -994.39212 256.63550 2.19276 296.32227 DYNA INTERN> 83.55247 102.43079 0.00000 35.78276 40.08571 DYNA EXTERN> -176.26414 -1178.68998 0.00000 -153.22882 0.00000 DYNA PRESS> 0.00000 -197.54818 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 -996.19764 231.97333 -1228.17097 280.94895 DYNA PROP> 21.72282 -994.48030 239.05640 1.71734 430.90763 DYNA INTERN> 96.54838 115.86236 0.00000 35.65875 37.04942 DYNA EXTERN> -178.29872 -1180.22623 0.00000 -154.76493 0.00000 DYNA PRESS> 0.00000 -287.27175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.19764 231.97333 -1228.17097 280.94895 DYNA PROP> 21.72282 -993.57371 239.05640 2.62393 430.90763 DYNA INTERN> 96.54838 115.86236 0.00000 35.65875 37.04942 DYNA EXTERN> -178.29872 -1180.22623 0.00000 -154.76493 0.00000 DYNA PRESS> 0.00000 -287.27175 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 -996.46482 230.82187 -1227.28669 279.55439 DYNA PROP> 21.63613 -994.28456 237.73282 2.18026 -14.54701 DYNA INTERN> 75.86904 113.93869 0.00000 36.97676 45.15688 DYNA EXTERN> -164.35200 -1185.70284 0.00000 -149.17322 0.00000 DYNA PRESS> 0.00000 9.69801 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 -996.80181 239.24135 -1236.04316 289.75145 DYNA PROP> 20.69413 -994.34684 245.78238 2.45497 440.27315 DYNA INTERN> 80.91033 104.71560 0.00000 42.21062 45.09644 DYNA EXTERN> -177.11473 -1182.35497 0.00000 -149.50645 0.00000 DYNA PRESS> 0.00000 -293.51543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.68858 244.29750 -1240.98608 295.87507 AVER PROP> 20.99549 -994.43530 251.05561 2.25329 237.58702 AVER INTERN> 78.73132 110.96618 0.00000 41.93665 38.04167 AVER EXTERN> -177.76953 -1181.32339 0.00000 -151.56898 0.00000 AVER PRESS> 0.00000 -158.39134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2142.00000 0.32662 8.51352 8.72534 10.31095 FLUC PROP> 0.57673 0.06788 8.30952 0.35161 267.60562 FLUC INTERN> 5.86424 6.80738 0.00000 4.36583 4.51630 FLUC EXTERN> 6.78084 5.91661 0.00000 2.38183 0.00000 FLUC PRESS> 0.00000 178.40374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.34379099E-04 1.34379099E-04 E AT STEP 0 : -994.50255 -994.50255 CORR. COEFFICIENT : 0.57149232 0.57149232 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.80181 239.24135 -1236.04316 289.75145 DYNA PROP> 20.69413 -994.79847 245.78238 2.00334 440.27315 DYNA INTERN> 80.91033 104.71560 0.00000 42.21062 45.09644 DYNA EXTERN> -177.11473 -1182.35497 0.00000 -149.50645 0.00000 DYNA PRESS> 0.00000 -293.51543 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 -996.95599 244.36799 -1241.32398 295.96045 DYNA PROP> 20.52609 -994.39292 250.94937 2.56306 118.94964 DYNA INTERN> 72.78417 113.79563 0.00000 39.87983 27.75367 DYNA EXTERN> -166.67827 -1178.53677 0.00000 -150.32225 0.00000 DYNA PRESS> 0.00000 -79.29976 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 -996.76034 237.26034 -1234.02068 287.35219 DYNA PROP> 20.82566 -994.43118 243.98400 2.32916 418.24761 DYNA INTERN> 72.89120 114.28168 0.00000 44.65649 41.09921 DYNA EXTERN> -172.66887 -1182.34397 0.00000 -151.93641 0.00000 DYNA PRESS> 0.00000 -278.83174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.76034 237.26034 -1234.02068 287.35219 DYNA PROP> 20.82566 -992.17146 243.98400 4.58888 418.24761 DYNA INTERN> 72.89120 114.28168 0.00000 44.65649 41.09921 DYNA EXTERN> -172.66887 -1182.34397 0.00000 -151.93641 0.00000 DYNA PRESS> 0.00000 -278.83174 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 -996.70086 250.82295 -1247.52381 303.77822 DYNA PROP> 21.31905 -994.30013 257.54358 2.40073 -280.83962 DYNA INTERN> 84.49909 97.03223 0.00000 45.23172 41.32895 DYNA EXTERN> -172.74828 -1196.70423 0.00000 -146.16330 0.00000 DYNA PRESS> 0.00000 187.22642 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 -996.24391 245.34368 -1241.58759 297.14213 DYNA PROP> 21.74685 -994.37523 252.48631 1.86868 160.73982 DYNA INTERN> 76.96578 111.73117 0.00000 48.71892 40.40590 DYNA EXTERN> -181.04757 -1192.59625 0.00000 -145.76555 0.00000 DYNA PRESS> 0.00000 -107.15988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.24391 245.34368 -1241.58759 297.14213 DYNA PROP> 21.74685 -991.75784 252.48631 4.48607 160.73982 DYNA INTERN> 76.96578 111.73117 0.00000 48.71892 40.40590 DYNA EXTERN> -181.04757 -1192.59625 0.00000 -145.76555 0.00000 DYNA PRESS> 0.00000 -107.15988 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 -996.15047 235.81891 -1231.96938 285.60643 DYNA PROP> 22.32980 -994.31107 243.28953 1.83941 -17.39468 DYNA INTERN> 83.60511 104.15429 0.00000 48.06292 38.68301 DYNA EXTERN> -168.91909 -1191.54087 0.00000 -146.01475 0.00000 DYNA PRESS> 0.00000 11.59646 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 -996.61736 241.31139 -1237.92875 292.25852 DYNA PROP> 22.14123 -994.36507 248.48971 2.25229 498.85611 DYNA INTERN> 85.62902 106.32484 0.00000 44.04290 38.74520 DYNA EXTERN> -176.65704 -1185.95742 0.00000 -150.05624 0.00000 DYNA PRESS> 0.00000 -332.57074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.61736 241.31139 -1237.92875 292.25852 DYNA PROP> 22.14123 -994.76385 248.48971 1.85352 498.85611 DYNA INTERN> 85.62902 106.32484 0.00000 44.04290 38.74520 DYNA EXTERN> -176.65704 -1185.95742 0.00000 -150.05624 0.00000 DYNA PRESS> 0.00000 -332.57074 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 -996.12406 235.77078 -1231.89483 285.54814 DYNA PROP> 22.70867 -994.43877 243.56258 1.68529 178.17431 DYNA INTERN> 89.63129 104.23290 0.00000 45.40025 37.15904 DYNA EXTERN> -168.14017 -1191.38637 0.00000 -148.79177 0.00000 DYNA PRESS> 0.00000 -118.78287 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 -996.70827 241.98840 -1238.69667 293.07846 DYNA PROP> 21.45122 -994.49913 249.12888 2.20914 532.88961 DYNA INTERN> 86.27239 106.54192 0.00000 33.96863 39.54949 DYNA EXTERN> -180.12378 -1168.39141 0.00000 -156.51391 0.00000 DYNA PRESS> 0.00000 -355.25974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.70827 241.98840 -1238.69667 293.07846 DYNA PROP> 21.45122 -994.89855 249.12888 1.80972 532.88961 DYNA INTERN> 86.27239 106.54192 0.00000 33.96863 39.54949 DYNA EXTERN> -180.12378 -1168.39141 0.00000 -156.51391 0.00000 DYNA PRESS> 0.00000 -355.25974 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 -996.82831 239.62310 -1236.45141 290.21379 DYNA PROP> 21.20356 -994.42369 246.64496 2.40462 569.21694 DYNA INTERN> 85.35920 108.06174 0.00000 38.46355 38.60281 DYNA EXTERN> -172.38074 -1180.76146 0.00000 -153.79650 0.00000 DYNA PRESS> 0.00000 -379.47796 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 -996.91546 252.67542 -1249.59088 306.02179 DYNA PROP> 21.81974 -994.47598 259.76084 2.43948 84.98349 DYNA INTERN> 79.87854 107.17931 0.00000 39.60350 36.56202 DYNA EXTERN> -176.23992 -1185.83935 0.00000 -150.73499 0.00000 DYNA PRESS> 0.00000 -56.65566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2144.00000 -996.71637 243.08039 -1239.79676 294.40100 AVER PROP> 21.33967 -994.39935 250.03177 2.31702 256.91482 AVER INTERN> 80.18891 108.52650 0.00000 43.55239 38.87730 AVER EXTERN> -177.01041 -1183.74303 0.00000 -150.18843 0.00000 AVER PRESS> 0.00000 -171.27654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2144.00000 0.34115 8.41574 8.62433 10.19252 FLUC PROP> 0.63110 0.06775 8.19385 0.36018 265.80530 FLUC INTERN> 6.09574 6.95236 0.00000 4.28542 4.28395 FLUC EXTERN> 7.96537 7.95963 0.00000 3.13558 0.00000 FLUC PRESS> 0.00000 177.20353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.97567848E-05 -8.97567848E-05 E AT STEP 0 : -994.35443 -994.35443 CORR. COEFFICIENT : -0.38243925 -0.38243925 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.91546 252.67542 -1249.59088 306.02179 DYNA PROP> 21.81974 -994.61559 259.76084 2.29988 84.98349 DYNA INTERN> 79.87854 107.17931 0.00000 39.60350 36.56202 DYNA EXTERN> -176.23992 -1185.83935 0.00000 -150.73499 0.00000 DYNA PRESS> 0.00000 -56.65566 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 -997.28208 253.96652 -1251.24860 307.58548 DYNA PROP> 21.11283 -994.32534 260.62842 2.95674 -108.65627 DYNA INTERN> 81.47255 106.47300 0.00000 40.49273 34.17274 DYNA EXTERN> -174.18344 -1190.24217 0.00000 -149.43402 0.00000 DYNA PRESS> 0.00000 72.43752 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 -996.69235 252.15359 -1248.84594 305.38980 DYNA PROP> 22.16394 -994.40004 259.42360 2.29230 304.56974 DYNA INTERN> 89.34842 100.70706 0.00000 36.34256 28.41717 DYNA EXTERN> -184.65819 -1169.40990 0.00000 -149.59307 0.00000 DYNA PRESS> 0.00000 -203.04650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072200 2144.40000 -996.69235 252.15359 -1248.84594 305.38980 DYNA PROP> 22.16394 -995.89797 259.42360 0.79437 304.56974 DYNA INTERN> 89.34842 100.70706 0.00000 36.34256 28.41717 DYNA EXTERN> -184.65819 -1169.40990 0.00000 -149.59307 0.00000 DYNA PRESS> 0.00000 -203.04650 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 -996.52556 235.71807 -1232.24363 285.48431 DYNA PROP> 22.02281 -994.45666 243.03240 2.06890 145.56237 DYNA INTERN> 84.50484 115.36427 0.00000 42.39312 33.36164 DYNA EXTERN> -184.13179 -1171.57264 0.00000 -152.16307 0.00000 DYNA PRESS> 0.00000 -97.04158 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 -996.85664 252.66284 -1249.51948 306.00656 DYNA PROP> 20.89256 -994.40728 259.69360 2.44935 161.47804 DYNA INTERN> 78.06426 113.40664 0.00000 31.58646 37.23289 DYNA EXTERN> -168.25324 -1189.88733 0.00000 -151.66917 0.00000 DYNA PRESS> 0.00000 -107.65202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.85664 252.66284 -1249.51948 306.00656 DYNA PROP> 20.89256 -993.83267 259.69360 3.02397 161.47804 DYNA INTERN> 78.06426 113.40664 0.00000 31.58646 37.23289 DYNA EXTERN> -168.25324 -1189.88733 0.00000 -151.66917 0.00000 DYNA PRESS> 0.00000 -107.65202 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 -997.06708 252.65338 -1249.72046 305.99510 DYNA PROP> 21.04119 -994.46013 259.49676 2.60695 142.32835 DYNA INTERN> 71.85634 111.47714 0.00000 32.59899 40.81616 DYNA EXTERN> -179.34691 -1175.33770 0.00000 -151.78447 0.00000 DYNA PRESS> 0.00000 -94.88556 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 -997.16857 234.82485 -1231.99341 284.40250 DYNA PROP> 21.61016 -994.53205 241.86630 2.63651 -25.68683 DYNA INTERN> 81.96750 102.59621 0.00000 50.97980 40.07805 DYNA EXTERN> -172.76615 -1183.35579 0.00000 -151.49304 0.00000 DYNA PRESS> 0.00000 17.12456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.16857 234.82485 -1231.99341 284.40250 DYNA PROP> 21.61016 -996.73799 241.86630 0.43058 -25.68683 DYNA INTERN> 81.96750 102.59621 0.00000 50.97980 40.07805 DYNA EXTERN> -172.76615 -1183.35579 0.00000 -151.49304 0.00000 DYNA PRESS> 0.00000 17.12456 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 -996.44217 235.89775 -1232.33992 285.70192 DYNA PROP> 22.51056 -994.58334 243.57138 1.85883 140.81521 DYNA INTERN> 88.91164 114.60415 0.00000 52.11342 38.02121 DYNA EXTERN> -186.95890 -1185.38138 0.00000 -153.65006 0.00000 DYNA PRESS> 0.00000 -93.87680 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 -996.30353 232.49693 -1228.80046 281.58310 DYNA PROP> 22.40841 -994.40637 240.30553 1.89716 105.80477 DYNA INTERN> 83.13064 117.27481 0.00000 46.41104 38.54743 DYNA EXTERN> -182.50473 -1180.76287 0.00000 -150.89679 0.00000 DYNA PRESS> 0.00000 -70.53651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.30353 232.49693 -1228.80046 281.58310 DYNA PROP> 22.40841 -992.70863 240.30553 3.59490 105.80477 DYNA INTERN> 83.13064 117.27481 0.00000 46.41104 38.54743 DYNA EXTERN> -182.50473 -1180.76287 0.00000 -150.89679 0.00000 DYNA PRESS> 0.00000 -70.53651 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 -997.06925 246.59049 -1243.65974 298.65218 DYNA PROP> 21.02839 -994.28511 253.44048 2.78415 188.01313 DYNA INTERN> 81.35517 113.00161 0.00000 47.13401 34.59323 DYNA EXTERN> -185.31523 -1184.20357 0.00000 -150.22497 0.00000 DYNA PRESS> 0.00000 -125.34209 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 -996.75781 249.36833 -1246.12614 302.01649 DYNA PROP> 21.75857 -994.25674 256.74165 2.50107 346.85596 DYNA INTERN> 84.62510 101.80341 0.00000 43.73286 38.89071 DYNA EXTERN> -174.97541 -1190.47194 0.00000 -149.73086 0.00000 DYNA PRESS> 0.00000 -231.23730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.83076 243.19567 -1240.02643 294.54062 AVER PROP> 21.63537 -994.43142 250.39317 2.39934 249.92252 AVER INTERN> 82.22092 112.01749 0.00000 42.01899 36.26964 AVER EXTERN> -177.83988 -1183.42629 0.00000 -151.28729 0.00000 AVER PRESS> 0.00000 -166.61501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2146.00000 0.37428 8.77599 9.02237 10.62884 FLUC PROP> 0.59218 0.08806 8.53376 0.40057 249.50458 FLUC INTERN> 6.49573 7.59293 0.00000 5.39853 3.86698 FLUC EXTERN> 6.72245 6.18414 0.00000 1.50923 0.00000 FLUC PRESS> 0.00000 166.33639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.78705368E-05 4.78705368E-05 E AT STEP 0 : -994.45538 -994.45538 CORR. COEFFICIENT : 0.15692816 0.15692816 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.75781 249.36833 -1246.12614 302.01649 DYNA PROP> 21.75857 -993.39154 256.74165 3.36627 346.85596 DYNA INTERN> 84.62510 101.80341 0.00000 43.73286 38.89071 DYNA EXTERN> -174.97541 -1190.47194 0.00000 -149.73086 0.00000 DYNA PRESS> 0.00000 -231.23730 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 -996.98512 240.38763 -1237.37275 291.13973 DYNA PROP> 21.14068 -994.29244 247.34353 2.69268 576.88579 DYNA INTERN> 78.02612 110.41892 0.00000 47.24305 41.35385 DYNA EXTERN> -184.22205 -1179.38750 0.00000 -150.80514 0.00000 DYNA PRESS> 0.00000 -384.59053 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 -996.01775 242.05097 -1238.06872 293.15425 DYNA PROP> 22.68338 -994.37447 249.98552 1.64328 24.10528 DYNA INTERN> 83.24926 129.36324 0.00000 35.05443 38.93325 DYNA EXTERN> -186.34077 -1188.63229 0.00000 -149.69583 0.00000 DYNA PRESS> 0.00000 -16.07019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.01775 242.05097 -1238.06872 293.15425 DYNA PROP> 22.68338 -992.45046 249.98552 3.56728 24.10528 DYNA INTERN> 83.24926 129.36324 0.00000 35.05443 38.93325 DYNA EXTERN> -186.34077 -1188.63229 0.00000 -149.69583 0.00000 DYNA PRESS> 0.00000 -16.07019 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 -995.98452 228.02759 -1224.01211 276.17017 DYNA PROP> 22.75544 -994.33496 235.93980 1.64956 -136.51255 DYNA INTERN> 84.58536 121.87021 0.00000 45.57288 42.99009 DYNA EXTERN> -174.68281 -1198.68965 0.00000 -145.65818 0.00000 DYNA PRESS> 0.00000 91.00837 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 -996.14988 242.00700 -1238.15688 293.10099 DYNA PROP> 22.34093 -994.30585 249.53705 1.84403 341.90103 DYNA INTERN> 90.78420 116.14811 0.00000 44.12337 34.72128 DYNA EXTERN> -198.50773 -1179.15029 0.00000 -146.27582 0.00000 DYNA PRESS> 0.00000 -227.93402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.14988 242.00700 -1238.15688 293.10099 DYNA PROP> 22.34093 -992.04045 249.53705 4.10943 341.90103 DYNA INTERN> 90.78420 116.14811 0.00000 44.12337 34.72128 DYNA EXTERN> -198.50773 -1179.15029 0.00000 -146.27582 0.00000 DYNA PRESS> 0.00000 -227.93402 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 -996.70908 244.06159 -1240.77067 295.58936 DYNA PROP> 21.60688 -994.25957 251.17811 2.44951 263.29793 DYNA INTERN> 80.74438 107.25467 0.00000 42.70473 37.99648 DYNA EXTERN> -177.46207 -1185.47255 0.00000 -146.53631 0.00000 DYNA PRESS> 0.00000 -175.53195 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 -997.31606 243.24628 -1240.56234 294.60191 DYNA PROP> 20.34996 -994.19342 249.76748 3.12265 86.32793 DYNA INTERN> 73.16993 123.84304 0.00000 29.55040 31.60003 DYNA EXTERN> -180.95036 -1170.53556 0.00000 -147.23982 0.00000 DYNA PRESS> 0.00000 -57.55196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.31606 243.24628 -1240.56234 294.60191 DYNA PROP> 20.34996 -996.24561 249.76748 1.07045 86.32793 DYNA INTERN> 73.16993 123.84304 0.00000 29.55040 31.60003 DYNA EXTERN> -180.95036 -1170.53556 0.00000 -147.23982 0.00000 DYNA PRESS> 0.00000 -57.55196 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 -996.48300 238.63865 -1235.12165 289.02149 DYNA PROP> 21.19072 -994.28950 245.71734 2.19350 258.85734 DYNA INTERN> 75.11540 115.07015 0.00000 45.85646 36.21929 DYNA EXTERN> -182.44511 -1175.38889 0.00000 -149.54895 0.00000 DYNA PRESS> 0.00000 -172.57156 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 -996.93113 250.58919 -1247.52032 303.49510 DYNA PROP> 20.67551 -994.31908 257.40501 2.61205 272.58771 DYNA INTERN> 72.54891 125.44464 0.00000 38.67492 35.16824 DYNA EXTERN> -187.51165 -1182.81408 0.00000 -149.03129 0.00000 DYNA PRESS> 0.00000 -181.72514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.93113 250.58919 -1247.52032 303.49510 DYNA PROP> 20.67551 -996.54131 257.40501 0.38982 272.58771 DYNA INTERN> 72.54891 125.44464 0.00000 38.67492 35.16824 DYNA EXTERN> -187.51165 -1182.81408 0.00000 -149.03129 0.00000 DYNA PRESS> 0.00000 -181.72514 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 -996.72735 242.97058 -1239.69793 294.26801 DYNA PROP> 21.24866 -994.24416 249.94256 2.48319 311.94349 DYNA INTERN> 91.99908 105.89629 0.00000 41.66721 41.07731 DYNA EXTERN> -184.51178 -1189.36498 0.00000 -146.46107 0.00000 DYNA PRESS> 0.00000 -207.96233 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 -996.41227 245.23323 -1241.64550 297.00837 DYNA PROP> 20.91769 -994.29700 252.32822 2.11526 249.48594 DYNA INTERN> 73.64061 115.45488 0.00000 39.60327 35.77266 DYNA EXTERN> -176.04358 -1184.40014 0.00000 -145.67319 0.00000 DYNA PRESS> 0.00000 -166.32396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.66515 243.86494 -1240.53009 295.35119 AVER PROP> 21.54867 -994.28687 251.00270 2.37828 245.77888 AVER INTERN> 81.58966 113.14256 0.00000 42.13620 36.66040 AVER EXTERN> -181.44963 -1185.07674 0.00000 -147.53254 0.00000 AVER PRESS> 0.00000 -163.85259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2148.00000 0.40840 8.21945 8.49485 9.95479 FLUC PROP> 0.68233 0.05535 7.96613 0.44441 250.38725 FLUC INTERN> 6.05633 6.39828 0.00000 4.53193 4.13126 FLUC EXTERN> 6.64381 6.54373 0.00000 1.87522 0.00000 FLUC PRESS> 0.00000 166.92483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.87138470E-05 5.87138470E-05 E AT STEP 0 : -994.31625 -994.31625 CORR. COEFFICIENT : 0.30621819 0.30621819 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.41227 245.23323 -1241.64550 297.00837 DYNA PROP> 20.91769 -995.99196 252.32822 0.42031 249.48594 DYNA INTERN> 73.64061 115.45488 0.00000 39.60327 35.77266 DYNA EXTERN> -176.04358 -1184.40014 0.00000 -145.67319 0.00000 DYNA PRESS> 0.00000 -166.32396 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 -996.83258 234.57779 -1231.41037 284.10328 DYNA PROP> 20.74370 -994.24962 241.17703 2.58296 485.55093 DYNA INTERN> 81.58167 111.59262 0.00000 47.77327 39.54452 DYNA EXTERN> -191.75216 -1173.82566 0.00000 -146.32462 0.00000 DYNA PRESS> 0.00000 -323.70062 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 -997.26882 260.48350 -1257.75233 315.47837 DYNA PROP> 19.33877 -994.23021 266.44995 3.03861 383.40032 DYNA INTERN> 68.46047 106.44292 0.00000 41.08914 34.49171 DYNA EXTERN> -179.49747 -1181.23854 0.00000 -147.50055 0.00000 DYNA PRESS> 0.00000 -255.60021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.26882 260.48350 -1257.75233 315.47837 DYNA PROP> 19.33877 -996.20617 266.44995 1.06265 383.40032 DYNA INTERN> 68.46047 106.44292 0.00000 41.08914 34.49171 DYNA EXTERN> -179.49747 -1181.23854 0.00000 -147.50055 0.00000 DYNA PRESS> 0.00000 -255.60021 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 -996.00289 223.20667 -1219.20955 270.33142 DYNA PROP> 21.52755 -994.30344 230.46857 1.69945 468.52439 DYNA INTERN> 85.15189 116.56327 0.00000 38.63352 42.71742 DYNA EXTERN> -169.32956 -1184.02736 0.00000 -148.91874 0.00000 DYNA PRESS> 0.00000 -312.34959 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 -996.05160 234.00638 -1230.05797 283.41123 DYNA PROP> 22.02629 -994.32259 241.43308 1.72900 389.72535 DYNA INTERN> 83.62225 102.25388 0.00000 43.09052 40.40803 DYNA EXTERN> -159.55702 -1190.74941 0.00000 -149.12624 0.00000 DYNA PRESS> 0.00000 -259.81690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.05160 234.00638 -1230.05797 283.41123 DYNA PROP> 22.02629 -994.19218 241.43308 1.85941 389.72535 DYNA INTERN> 83.62225 102.25388 0.00000 43.09052 40.40803 DYNA EXTERN> -159.55702 -1190.74941 0.00000 -149.12624 0.00000 DYNA PRESS> 0.00000 -259.81690 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 -996.23657 237.36774 -1233.60431 287.48226 DYNA PROP> 21.65245 -994.32875 244.51729 1.90781 294.29311 DYNA INTERN> 85.16347 112.38815 0.00000 39.59939 28.67894 DYNA EXTERN> -167.99804 -1182.43580 0.00000 -149.00042 0.00000 DYNA PRESS> 0.00000 -196.19541 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 -996.87532 244.02114 -1240.89646 295.54037 DYNA PROP> 20.16270 -994.34862 250.32207 2.52670 186.83676 DYNA INTERN> 77.32684 107.27237 0.00000 41.97175 39.39238 DYNA EXTERN> -171.80341 -1187.79130 0.00000 -147.26509 0.00000 DYNA PRESS> 0.00000 -124.55784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.87532 244.02114 -1240.89646 295.54037 DYNA PROP> 20.16270 -995.40400 250.32207 1.47132 186.83676 DYNA INTERN> 77.32684 107.27237 0.00000 41.97175 39.39238 DYNA EXTERN> -171.80341 -1187.79130 0.00000 -147.26509 0.00000 DYNA PRESS> 0.00000 -124.55784 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 -995.51889 219.78909 -1215.30798 266.19230 DYNA PROP> 22.10563 -994.45063 227.44699 1.06825 386.23059 DYNA INTERN> 82.90208 128.73447 0.00000 41.43105 43.47595 DYNA EXTERN> -171.73057 -1192.79872 0.00000 -147.32224 0.00000 DYNA PRESS> 0.00000 -257.48706 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 -997.12232 259.40914 -1256.53146 314.17718 DYNA PROP> 19.86361 -994.32929 265.51375 2.79303 659.94561 DYNA INTERN> 71.54579 109.50204 0.00000 39.50318 38.41486 DYNA EXTERN> -176.00878 -1191.30674 0.00000 -148.18180 0.00000 DYNA PRESS> 0.00000 -439.96374 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> 1074800 2149.60000 -997.12232 259.40914 -1256.53146 314.17718 DYNA PROP> 19.86361 -994.11666 265.51375 3.00566 659.94561 DYNA INTERN> 71.54579 109.50204 0.00000 39.50318 38.41486 DYNA EXTERN> -176.00878 -1191.30674 0.00000 -148.18180 0.00000 DYNA PRESS> 0.00000 -439.96374 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 -996.00622 236.20227 -1232.20849 286.07074 DYNA PROP> 21.68558 -994.36338 243.20563 1.64284 655.60724 DYNA INTERN> 94.34554 107.91603 0.00000 44.02992 36.86381 DYNA EXTERN> -177.70396 -1195.18576 0.00000 -142.47408 0.00000 DYNA PRESS> 0.00000 -437.07149 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 -996.57006 249.23940 -1245.80946 301.86035 DYNA PROP> 21.10844 -994.27699 255.95050 2.29306 299.36676 DYNA INTERN> 82.52490 122.65154 0.00000 32.30543 36.50800 DYNA EXTERN> -185.12198 -1189.24938 0.00000 -145.42796 0.00000 DYNA PRESS> 0.00000 -199.57784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.54499 243.30386 -1239.84885 294.67165 AVER PROP> 20.84089 -994.30037 250.03370 2.24461 250.61318 AVER INTERN> 78.34103 112.75980 0.00000 42.01343 36.79580 AVER EXTERN> -178.88545 -1183.74734 0.00000 -147.12613 0.00000 AVER PRESS> 0.00000 -167.07545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2150.00000 0.39551 9.15444 9.41296 11.08718 FLUC PROP> 0.68622 0.06978 8.91594 0.42864 231.52362 FLUC INTERN> 6.47387 6.95936 0.00000 3.97039 4.34861 FLUC EXTERN> 6.88285 6.91347 0.00000 2.18703 0.00000 FLUC PRESS> 0.00000 154.34908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.95669356E-05 -7.95669356E-05 E AT STEP 0 : -994.26055 -994.26055 CORR. COEFFICIENT : -0.32916617 -0.32916617 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.57006 249.23940 -1245.80946 301.86035 DYNA PROP> 21.10844 -992.81743 255.95050 3.75263 299.36676 DYNA INTERN> 82.52490 122.65154 0.00000 32.30543 36.50800 DYNA EXTERN> -185.12198 -1189.24938 0.00000 -145.42796 0.00000 DYNA PRESS> 0.00000 -199.57784 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 -996.51707 240.94819 -1237.46526 291.81864 DYNA PROP> 20.51127 -994.32814 247.49667 2.18892 341.87088 DYNA INTERN> 83.51423 112.61140 0.00000 44.34153 42.25698 DYNA EXTERN> -178.15751 -1193.62586 0.00000 -148.40602 0.00000 DYNA PRESS> 0.00000 -227.91392 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 -997.23178 254.30670 -1251.53848 307.99747 DYNA PROP> 19.21973 -994.23792 260.01538 2.99386 100.73217 DYNA INTERN> 69.40516 112.06039 0.00000 34.23217 41.90110 DYNA EXTERN> -164.06162 -1193.54774 0.00000 -151.52794 0.00000 DYNA PRESS> 0.00000 -67.15478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.23178 254.30670 -1251.53848 307.99747 DYNA PROP> 19.21973 -996.47154 260.01538 0.76025 100.73217 DYNA INTERN> 69.40516 112.06039 0.00000 34.23217 41.90110 DYNA EXTERN> -164.06162 -1193.54774 0.00000 -151.52794 0.00000 DYNA PRESS> 0.00000 -67.15478 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 -996.32771 238.55066 -1234.87837 288.91493 DYNA PROP> 20.18499 -994.38213 245.04292 1.94558 366.63454 DYNA INTERN> 74.62324 128.26114 0.00000 36.73787 37.03795 DYNA EXTERN> -183.20616 -1174.95113 0.00000 -153.38128 0.00000 DYNA PRESS> 0.00000 -244.42303 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 -996.46541 238.81255 -1235.27796 289.23211 DYNA PROP> 20.75445 -994.26815 245.35377 2.19726 -193.31880 DYNA INTERN> 80.09126 116.21097 0.00000 35.91542 36.30290 DYNA EXTERN> -167.80581 -1183.80090 0.00000 -152.19180 0.00000 DYNA PRESS> 0.00000 128.87920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.46541 238.81255 -1235.27796 289.23211 DYNA PROP> 20.75445 -993.61598 245.35377 2.84942 -193.31880 DYNA INTERN> 80.09126 116.21097 0.00000 35.91542 36.30290 DYNA EXTERN> -167.80581 -1183.80090 0.00000 -152.19180 0.00000 DYNA PRESS> 0.00000 128.87920 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 -996.66959 241.26267 -1237.93226 292.19952 DYNA PROP> 20.01769 -994.31154 247.58697 2.35805 412.46851 DYNA INTERN> 80.45865 112.69453 0.00000 45.35898 35.58139 DYNA EXTERN> -183.46849 -1176.01714 0.00000 -152.54018 0.00000 DYNA PRESS> 0.00000 -274.97901 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 -996.18974 241.19016 -1237.37990 292.11170 DYNA PROP> 20.57991 -994.28240 247.89634 1.90734 77.51744 DYNA INTERN> 81.74046 109.82707 0.00000 39.02889 35.76896 DYNA EXTERN> -162.45985 -1191.61791 0.00000 -149.66752 0.00000 DYNA PRESS> 0.00000 -51.67830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.18974 241.19016 -1237.37990 292.11170 DYNA PROP> 20.57991 -994.57846 247.89634 1.61128 77.51744 DYNA INTERN> 81.74046 109.82707 0.00000 39.02889 35.76896 DYNA EXTERN> -162.45985 -1191.61791 0.00000 -149.66752 0.00000 DYNA PRESS> 0.00000 -51.67830 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 -996.63532 260.17267 -1256.80799 315.10191 DYNA PROP> 19.87722 -994.26386 266.42813 2.37146 160.26383 DYNA INTERN> 77.80839 103.98511 0.00000 33.18785 38.53317 DYNA EXTERN> -174.84565 -1187.64090 0.00000 -147.83596 0.00000 DYNA PRESS> 0.00000 -106.84255 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 -996.87347 250.74496 -1247.61843 303.68377 DYNA PROP> 19.77275 -994.25204 256.86257 2.62143 746.66752 DYNA INTERN> 83.58611 112.93861 0.00000 40.88883 33.40572 DYNA EXTERN> -190.05906 -1177.12766 0.00000 -151.25098 0.00000 DYNA PRESS> 0.00000 -497.77835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.87347 250.74496 -1247.61843 303.68377 DYNA PROP> 19.77275 -993.76742 256.86257 3.10605 746.66752 DYNA INTERN> 83.58611 112.93861 0.00000 40.88883 33.40572 DYNA EXTERN> -190.05906 -1177.12766 0.00000 -151.25098 0.00000 DYNA PRESS> 0.00000 -497.77835 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 -996.37994 246.17829 -1242.55823 298.15295 DYNA PROP> 20.78338 -994.25481 252.75838 2.12513 -25.41001 DYNA INTERN> 75.52273 105.78272 0.00000 45.47826 36.23046 DYNA EXTERN> -178.56030 -1176.47820 0.00000 -150.53390 0.00000 DYNA PRESS> 0.00000 16.94001 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 -996.29104 238.09432 -1234.38536 288.36224 DYNA PROP> 20.53224 -994.25305 245.01312 2.03799 51.06757 DYNA INTERN> 81.42626 111.06087 0.00000 34.60981 44.70334 DYNA EXTERN> -164.69286 -1192.62121 0.00000 -148.87156 0.00000 DYNA PRESS> 0.00000 -34.04505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.45595 243.55916 -1240.01511 294.98086 AVER PROP> 20.46931 -994.28632 250.07104 2.16963 264.14967 AVER INTERN> 78.30580 111.88162 0.00000 39.12624 38.54760 AVER EXTERN> -174.48335 -1182.65744 0.00000 -150.73559 0.00000 AVER PRESS> 0.00000 -176.09978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2152.00000 0.34348 8.57633 8.79487 10.38701 FLUC PROP> 0.59360 0.04912 8.36782 0.37082 270.29487 FLUC INTERN> 5.77439 7.24903 0.00000 4.67184 4.45944 FLUC EXTERN> 7.73523 6.55201 0.00000 1.96216 0.00000 FLUC PRESS> 0.00000 180.19658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.88027436E-05 7.88027436E-05 E AT STEP 0 : -994.32576 -994.32576 CORR. COEFFICIENT : 0.46316548 0.46316548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.29104 238.09432 -1234.38536 288.36224 DYNA PROP> 20.53224 -994.97353 245.01312 1.31751 51.06757 DYNA INTERN> 81.42626 111.06087 0.00000 34.60981 44.70334 DYNA EXTERN> -164.69286 -1192.62121 0.00000 -148.87156 0.00000 DYNA PRESS> 0.00000 -34.04505 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 -995.83560 235.88760 -1231.72320 285.68963 DYNA PROP> 21.47983 -994.24992 243.21804 1.58568 -132.66391 DYNA INTERN> 82.29647 100.31314 0.00000 55.92415 41.32002 DYNA EXTERN> -163.08642 -1203.92529 0.00000 -144.56528 0.00000 DYNA PRESS> 0.00000 88.44261 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 -996.79782 254.00384 -1250.80166 307.63068 DYNA PROP> 20.23989 -994.11807 260.38450 2.67974 417.51365 DYNA INTERN> 76.86846 105.55527 0.00000 41.79477 42.86751 DYNA EXTERN> -182.92999 -1189.52542 0.00000 -145.43226 0.00000 DYNA PRESS> 0.00000 -278.34243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.79782 254.00384 -1250.80166 307.63068 DYNA PROP> 20.23989 -994.36056 260.38450 2.43726 417.51365 DYNA INTERN> 76.86846 105.55527 0.00000 41.79477 42.86751 DYNA EXTERN> -182.92999 -1189.52542 0.00000 -145.43226 0.00000 DYNA PRESS> 0.00000 -278.34243 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 -996.95338 255.73418 -1252.68755 309.72633 DYNA PROP> 20.60467 -994.25763 262.13336 2.69575 603.85430 DYNA INTERN> 84.25143 107.64787 0.00000 40.31264 39.24665 DYNA EXTERN> -182.03189 -1193.74599 0.00000 -148.36826 0.00000 DYNA PRESS> 0.00000 -402.56953 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 -996.71441 240.24053 -1236.95493 290.96157 DYNA PROP> 19.99245 -994.12025 246.73376 2.59416 269.10791 DYNA INTERN> 76.59662 108.62787 0.00000 40.37025 41.27290 DYNA EXTERN> -170.82187 -1184.81460 0.00000 -148.18609 0.00000 DYNA PRESS> 0.00000 -179.40527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.71441 240.24053 -1236.95493 290.96157 DYNA PROP> 19.99245 -993.50829 246.73376 3.20612 269.10791 DYNA INTERN> 76.59662 108.62787 0.00000 40.37025 41.27290 DYNA EXTERN> -170.82187 -1184.81460 0.00000 -148.18609 0.00000 DYNA PRESS> 0.00000 -179.40527 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 -996.30349 236.04001 -1232.34350 285.87422 DYNA PROP> 21.12031 -994.16878 242.91417 2.13471 402.53244 DYNA INTERN> 79.30312 122.40090 0.00000 40.27502 41.11998 DYNA EXTERN> -179.67169 -1187.52288 0.00000 -148.24795 0.00000 DYNA PRESS> 0.00000 -268.35496 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 -996.55189 243.68865 -1240.24054 295.13768 DYNA PROP> 20.94855 -994.22519 250.38521 2.32669 -291.75582 DYNA INTERN> 80.38182 97.31337 0.00000 45.80566 38.95112 DYNA EXTERN> -160.97929 -1193.57762 0.00000 -148.13560 0.00000 DYNA PRESS> 0.00000 194.50388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.55189 243.68865 -1240.24054 295.13768 DYNA PROP> 20.94855 -996.21485 250.38521 0.33704 -291.75582 DYNA INTERN> 80.38182 97.31337 0.00000 45.80566 38.95112 DYNA EXTERN> -160.97929 -1193.57762 0.00000 -148.13560 0.00000 DYNA PRESS> 0.00000 194.50388 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 -996.04214 220.27660 -1216.31874 266.78274 DYNA PROP> 22.30804 -994.21136 227.63015 1.83078 251.94246 DYNA INTERN> 99.29032 106.36151 0.00000 38.99663 35.35457 DYNA EXTERN> -157.03814 -1191.25588 0.00000 -148.02776 0.00000 DYNA PRESS> 0.00000 -167.96164 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 -996.30639 236.73748 -1233.04387 286.71894 DYNA PROP> 21.94653 -994.46659 244.15999 1.83980 455.09408 DYNA INTERN> 94.73719 114.93421 0.00000 39.61264 29.05023 DYNA EXTERN> -166.90384 -1190.95975 0.00000 -153.51455 0.00000 DYNA PRESS> 0.00000 -303.39605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.30639 236.73748 -1233.04387 286.71894 DYNA PROP> 21.94653 -996.97241 244.15999 -0.66602 455.09408 DYNA INTERN> 94.73719 114.93421 0.00000 39.61264 29.05023 DYNA EXTERN> -166.90384 -1190.95975 0.00000 -153.51455 0.00000 DYNA PRESS> 0.00000 -303.39605 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 -997.27556 260.15712 -1257.43268 315.08307 DYNA PROP> 20.39729 -994.27175 266.46258 3.00382 579.53991 DYNA INTERN> 75.18706 103.24067 0.00000 37.97309 39.17291 DYNA EXTERN> -178.28327 -1181.93284 0.00000 -152.79031 0.00000 DYNA PRESS> 0.00000 -386.35994 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 -996.50861 241.98056 -1238.48917 293.06897 DYNA PROP> 21.18854 -994.33499 249.26795 2.17362 522.31489 DYNA INTERN> 78.81353 121.23072 0.00000 33.95719 33.75941 DYNA EXTERN> -177.02237 -1181.50160 0.00000 -147.72605 0.00000 DYNA PRESS> 0.00000 -348.20993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.50976 245.10769 -1241.61745 296.85632 AVER PROP> 20.90129 -994.23292 251.93891 2.27684 244.53433 AVER INTERN> 79.63631 113.46314 0.00000 39.70737 37.30010 AVER EXTERN> -176.26177 -1186.75635 0.00000 -148.70625 0.00000 AVER PRESS> 0.00000 -163.02289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2154.00000 0.38748 8.71282 8.94647 10.55233 FLUC PROP> 0.62274 0.07705 8.47484 0.41017 287.68705 FLUC INTERN> 6.28336 7.67656 0.00000 5.20535 4.16248 FLUC EXTERN> 6.90060 7.15653 0.00000 2.37041 0.00000 FLUC PRESS> 0.00000 191.79137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43831380E-04 -1.43831380E-04 E AT STEP 0 : -994.16093 -994.16093 CORR. COEFFICIENT : -0.53888057 -0.53888057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.50861 241.98056 -1238.48917 293.06897 DYNA PROP> 21.18854 -995.61155 249.26795 0.89707 522.31489 DYNA INTERN> 78.81353 121.23072 0.00000 33.95719 33.75941 DYNA EXTERN> -177.02237 -1181.50160 0.00000 -147.72605 0.00000 DYNA PRESS> 0.00000 -348.20993 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 -997.04115 244.21643 -1241.25758 295.77689 DYNA PROP> 21.18082 -994.15346 251.00491 2.88769 67.25051 DYNA INTERN> 77.18695 115.75043 0.00000 39.27472 36.31471 DYNA EXTERN> -176.07755 -1186.46858 0.00000 -147.23826 0.00000 DYNA PRESS> 0.00000 -44.83368 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 -997.07514 237.17028 -1234.24542 287.24312 DYNA PROP> 20.51918 -994.29516 243.86185 2.77998 654.64825 DYNA INTERN> 82.63467 111.65754 0.00000 37.14681 37.23681 DYNA EXTERN> -168.61421 -1187.43017 0.00000 -146.87686 0.00000 DYNA PRESS> 0.00000 -436.43216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -997.07514 237.17028 -1234.24542 287.24312 DYNA PROP> 20.51918 -996.27172 243.86185 0.80342 654.64825 DYNA INTERN> 82.63467 111.65754 0.00000 37.14681 37.23681 DYNA EXTERN> -168.61421 -1187.43017 0.00000 -146.87686 0.00000 DYNA PRESS> 0.00000 -436.43216 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 -996.26976 246.01466 -1242.28442 297.95477 DYNA PROP> 21.93118 -994.39145 253.41410 1.87831 329.04683 DYNA INTERN> 90.10726 105.54289 0.00000 34.34659 35.91524 DYNA EXTERN> -170.00328 -1188.98512 0.00000 -149.20799 0.00000 DYNA PRESS> 0.00000 -219.36456 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 -996.66999 238.75091 -1235.42090 289.15746 DYNA PROP> 21.40021 -994.37538 245.65350 2.29460 77.89498 DYNA INTERN> 83.51502 112.25347 0.00000 41.71244 30.95051 DYNA EXTERN> -181.84457 -1168.92784 0.00000 -153.07994 0.00000 DYNA PRESS> 0.00000 -51.92998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.66999 238.75091 -1235.42090 289.15746 DYNA PROP> 21.40021 -996.83844 245.65350 -0.16845 77.89498 DYNA INTERN> 83.51502 112.25347 0.00000 41.71244 30.95051 DYNA EXTERN> -181.84457 -1168.92784 0.00000 -153.07994 0.00000 DYNA PRESS> 0.00000 -51.92998 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 -996.29361 241.55353 -1237.84714 292.55179 DYNA PROP> 21.01373 -994.23584 248.61255 2.05776 287.26195 DYNA INTERN> 67.60905 133.73415 0.00000 46.88656 37.04766 DYNA EXTERN> -188.01975 -1186.92021 0.00000 -148.18460 0.00000 DYNA PRESS> 0.00000 -191.50797 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 -996.27660 232.74362 -1229.02022 281.88187 DYNA PROP> 21.66047 -994.20600 240.03675 2.07060 196.31403 DYNA INTERN> 95.34358 112.87619 0.00000 38.00830 37.28736 DYNA EXTERN> -175.71106 -1188.21035 0.00000 -148.61425 0.00000 DYNA PRESS> 0.00000 -130.87602 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> 1077600 2155.20000 -996.27660 232.74362 -1229.02022 281.88187 DYNA PROP> 21.66047 -993.37001 240.03675 2.90659 196.31403 DYNA INTERN> 95.34358 112.87619 0.00000 38.00830 37.28736 DYNA EXTERN> -175.71106 -1188.21035 0.00000 -148.61425 0.00000 DYNA PRESS> 0.00000 -130.87602 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 -996.26803 232.99095 -1229.25899 282.18142 DYNA PROP> 21.52283 -994.19570 240.18244 2.07234 619.06649 DYNA INTERN> 98.78614 105.62129 0.00000 40.09239 39.24567 DYNA EXTERN> -181.15268 -1184.15626 0.00000 -147.69553 0.00000 DYNA PRESS> 0.00000 -412.71099 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 -996.39612 252.52034 -1248.91645 305.83397 DYNA PROP> 21.02079 -994.01806 259.34930 2.37806 374.84656 DYNA INTERN> 82.83402 106.10474 0.00000 42.22924 34.85433 DYNA EXTERN> -181.68841 -1193.64488 0.00000 -139.60549 0.00000 DYNA PRESS> 0.00000 -249.89771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.39612 252.52034 -1248.91645 305.83397 DYNA PROP> 21.02079 -994.44661 259.34930 1.94950 374.84656 DYNA INTERN> 82.83402 106.10474 0.00000 42.22924 34.85433 DYNA EXTERN> -181.68841 -1193.64488 0.00000 -139.60549 0.00000 DYNA PRESS> 0.00000 -249.89771 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 -996.51439 248.27698 -1244.79137 300.69473 DYNA PROP> 20.90597 -993.93946 255.15502 2.57492 460.70664 DYNA INTERN> 79.18567 106.68228 0.00000 33.23082 34.39010 DYNA EXTERN> -167.46190 -1192.89981 0.00000 -137.91853 0.00000 DYNA PRESS> 0.00000 -307.13776 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 -996.98810 261.06078 -1258.04888 316.17752 DYNA PROP> 20.77628 -994.02750 267.75993 2.96060 788.62634 DYNA INTERN> 75.29556 115.75988 0.00000 37.10338 34.48380 DYNA EXTERN> -190.38145 -1187.42014 0.00000 -142.88989 0.00000 DYNA PRESS> 0.00000 -525.75089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -996.51287 243.74275 -1240.25561 295.20320 AVER PROP> 21.20475 -994.18083 250.73619 2.33204 244.40912 AVER INTERN> 81.35274 112.51204 0.00000 40.46092 35.33465 AVER EXTERN> -177.74502 -1186.41967 0.00000 -145.75128 0.00000 AVER PRESS> 0.00000 -162.93941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2156.00000 0.36133 8.42200 8.63606 10.20010 FLUC PROP> 0.61327 0.13232 8.20798 0.36730 277.36594 FLUC INTERN> 6.40526 7.20562 0.00000 4.12178 4.22556 FLUC EXTERN> 6.90867 7.11231 0.00000 4.23091 0.00000 FLUC PRESS> 0.00000 184.91063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74477202E-04 3.74477202E-04 E AT STEP 0 : -994.36825 -994.36825 CORR. COEFFICIENT : 0.81696719 0.81696719 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -996.98810 261.06078 -1258.04888 316.17752 DYNA PROP> 20.77628 -994.68463 267.75993 2.30346 788.62634 DYNA INTERN> 75.29556 115.75988 0.00000 37.10338 34.48380 DYNA EXTERN> -190.38145 -1187.42014 0.00000 -142.88989 0.00000 DYNA PRESS> 0.00000 -525.75089 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 -996.51893 239.09021 -1235.60914 289.56839 DYNA PROP> 21.57476 -994.14740 246.29263 2.37153 -178.70146 DYNA INTERN> 82.17522 120.35163 0.00000 41.58810 42.31719 DYNA EXTERN> -180.46733 -1194.52818 0.00000 -147.04577 0.00000 DYNA PRESS> 0.00000 119.13431 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