Output file : 1L2Y_REMD.out_GB000
Sidechain potential file :
- /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
- p8g-sc
+ /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1
+ 0-8k
SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
Electrostatic potential file :
/users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
********************************************************************************
### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 2.5 build 302
- compiled Mon Jul 23 17:42:12 2012
- compiled by jal47@matrix.chem.cornell.edu
- OS name: Linux
- OS release: 2.6.34.9-69.fc13.x86_64
- OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
- flags:
- INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
- FC= ifort
- OPT = -g -ip -w -CB
- FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
- FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
- FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
- FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
- LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
- ARCH = LINUX
- PP = /lib/cpp -P
- object = unres.o arcos.o cartprint.o chainbuild...
- GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
- GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
- E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
- E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ Version 3.1 build 0
+ Compiled Wed Nov 20 08:38:19 EST 2013
+ Compiled by pk376@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: Linux-2.6.34.9-69.fc13.x86_64
+ Fortran Compiler: /opt/intel/Compiler/11.1/046/bin
+ /intel64/ifort
+ MD Force field: GAB
+ CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN
+ G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX
+ -DPGI -DMP -DMPI
++++ End of compile info ++++
Potential is GB , exponents are 6 12
11.0000000000000 AKCT 12.0000000000000
V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
13.7000000000000
- EBR -5.50000000000000
+ EBR -5.50000000000000 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
PDB data will be read from file ../../../1L2Y.pdb
Nres: 21
Backbone and SC coordinates as read from the PDB
Calling chainbuild
Calling REMD
- MREMD 16 time before 1.171875000000000E-002
+ MREMD 8 time before 3.125000000000000E-002
NREP= 16
- i2rep 1 2 3 4 5 6 7 8 9 10
- 11 12 13 14 15 16
- i2set 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1
+ i2rep 1 2 3 4 5 6 7 8
+ i2set 1 1 1 1 1 1 1 1
i,j,il,il1,i_index(i,j,il,il1)
ifirst 1
nupa 1: 2
ndowna 7: 6
nupa 8: 9
ndowna 8: 7
- nupa 9: 10
-ndowna 9: 8
- nupa 10: 11
-ndowna 10: 9
- nupa 11: 12
-ndowna 11: 10
- nupa 12: 13
-ndowna 12: 11
- nupa 13: 14
-ndowna 13: 12
- nupa 14: 15
-ndowna 14: 13
- nupa 15: 16
-ndowna 15: 14
- nupa 16:
-ndowna 16: 15
REMD Temperature: 250.00000
====================MD calculation start====================
Initial velocities randomly generated
22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Calling the zero-angular momentum subroutine
vcm right after adjustment:
- 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
+ 2.082625259986501E-017 5.819099991138752E-018 -2.000953681163500E-017
alpha-carbon coordinates centroid coordinates
LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
+GLY 11 3.800 90.000 180.000 0.000 0.000 180.000
+GLY 12 3.800 90.000 180.000 0.000 0.000 180.000
PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
+GLY 16 3.800 90.000 180.000 0.000 0.000 180.000
ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
- H0= 106.458545596980
+D 22 3.800 90.000 180.000 0.000 0.000 180.000
+ H0= 104.104260923463
Potential energy and its components
Virtual-chain energies:
-EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
-EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
-ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
-ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -7.520330E+00 WEIGHT= 8.010569E-01 (p-p)
+EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching)
+EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending)
+ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 2.664535E-15 WEIGHT= 2.223965E+00 (torsional)
+ETORSD= -2.547586E+00 WEIGHT= 1.930120E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.501075E+00 WEIGHT= 5.672548E-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= 2.197932E+01 WEIGHT= 1.970561E-01 (electrostatic-local)
+ETURN3= -1.258124E+00 WEIGHT= 2.073316E+00 (turns, 3rd order)
+ETURN4= 9.498513E+00 WEIGHT= 8.760064E-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.499553E+01 (total)
+ETOT= 2.264125E+01 (total)
Initial:
Kinetic energy 2.63515E+01
- potential energy 2.49955E+01
- total energy 5.13470E+01
+ potential energy 2.26412E+01
+ total energy 4.89928E+01
- maximum acceleration 7.10627E-01
+ maximum acceleration 9.59318E-01
- Setup time 1.953125000000000E-002
+ Setup time 4.296875000000000E-002
+ acceleration/energy drift too large 10.3611455591722
+ 8.95538054138852 split increased to 2 itime 7973
+ itsplit 1
+ acceleration/energy drift too large 10.7010018249519
+ 14.1093345874324 split increased to 2 itime 35685
+ itsplit 1
+ acceleration/energy drift too large 6.58040443437058
+ 10.8430547645034 split increased to 2 itime 59480
+ itsplit 1
REMD synchro at 100000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 41.2968750000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
+ REMD gather times= 35.2343750000000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 1.00000 1
-ACC 2 260.00000 1.00000 1
+ACC 2 260.00000 0.00000 1
ACC 3 270.00000 0.00000 1
ACC 4 280.00000 1.00000 1
ACC 5 290.00000 1.00000 1
-ACC 6 300.00000 0.00000 1
-ACC 7 310.00000 1.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 0.00000 1
-ACC 10 340.00000 0.00000 1
-ACC 11 350.00000 0.00000 1
-ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 1.00000 1
-ACC 14 380.00000 1.00000 1
-ACC 15 390.00000 1.00000 1
+ACC 6 300.00000 1.00000 1
+ACC 7 310.00000 0.00000 1
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 82.8515625000000 0.000000000000000E+000
+ REMD gather times= 70.9296875000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
ACC 1 250.00000 0.50000 2
ACC 2 260.00000 0.50000 2
ACC 5 290.00000 1.00000 2
ACC 6 300.00000 0.50000 2
ACC 7 310.00000 0.50000 2
-ACC 8 320.00000 1.00000 2
-ACC 9 330.00000 0.00000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 0.50000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 1.00000 2
-ACC 14 380.00000 1.00000 2
-ACC 15 390.00000 1.00000 2
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 11.7947192637743
- 12.6185934898872 split increased to 2 itime 205273
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 9.99275439499933
+ 11.3664447489128 split increased to 2 itime 253885
itsplit 1
REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 125.027343750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
+ REMD gather times= 106.582031250000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 0.33333 3
-ACC 2 260.00000 0.33333 3
-ACC 3 270.00000 0.33333 3
+ACC 2 260.00000 0.66667 3
+ACC 3 270.00000 0.00000 3
ACC 4 280.00000 1.00000 3
ACC 5 290.00000 0.66667 3
-ACC 6 300.00000 0.33333 3
+ACC 6 300.00000 0.66667 3
ACC 7 310.00000 0.66667 3
-ACC 8 320.00000 0.66667 3
-ACC 9 330.00000 0.33333 3
-ACC 10 340.00000 0.66667 3
-ACC 11 350.00000 0.66667 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 0.66667 3
-ACC 14 380.00000 0.66667 3
-ACC 15 390.00000 1.00000 3
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 11.2341422335143
- 16.0955510188413 split increased to 2 itime 348226
- itsplit 1
REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 166.632812500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
+ REMD gather times= 142.128906250000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 0.25000 4
-ACC 2 260.00000 0.25000 4
+ACC 2 260.00000 0.50000 4
ACC 3 270.00000 0.25000 4
ACC 4 280.00000 1.00000 4
-ACC 5 290.00000 0.75000 4
-ACC 6 300.00000 0.50000 4
+ACC 5 290.00000 0.50000 4
+ACC 6 300.00000 0.75000 4
ACC 7 310.00000 0.50000 4
-ACC 8 320.00000 0.50000 4
-ACC 9 330.00000 0.50000 4
-ACC 10 340.00000 0.75000 4
-ACC 11 350.00000 0.75000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.75000 4
-ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 1.00000 4
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 11.1581687600111
- 11.8937809741821 split increased to 2 itime 450747
- itsplit 1
REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 208.304687500000 0.000000000000000E+000
+ REMD gather times= 177.871093750000 0.000000000000000E+000
REMD writing rst time= 0.000000000000000E+000
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.40000 5
-ACC 2 260.00000 0.20000 5
-ACC 3 270.00000 0.20000 5
+ACC 1 250.00000 0.20000 5
+ACC 2 260.00000 0.60000 5
+ACC 3 270.00000 0.40000 5
ACC 4 280.00000 0.80000 5
-ACC 5 290.00000 0.80000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 0.40000 5
-ACC 8 320.00000 0.60000 5
-ACC 9 330.00000 0.40000 5
-ACC 10 340.00000 0.80000 5
-ACC 11 350.00000 0.80000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.80000 5
-ACC 14 380.00000 0.80000 5
-ACC 15 390.00000 0.80000 5
+ACC 5 290.00000 0.60000 5
+ACC 6 300.00000 0.80000 5
+ACC 7 310.00000 0.60000 5
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 11.9473386275269
- 16.6003287460296 split increased to 2 itime 529448
- itsplit 1
- acceleration/energy drift too large 10.7642600253068
- 13.4561498306359 split increased to 2 itime 578217
+ acceleration/energy drift too large 11.7543059086948
+ 13.1635034452144 split increased to 2 itime 576653
itsplit 1
REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 250.296875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
+ REMD gather times= 213.660156250000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.50000 6
-ACC 2 260.00000 0.33333 6
-ACC 3 270.00000 0.16667 6
-ACC 4 280.00000 0.83333 6
+ACC 1 250.00000 0.16667 6
+ACC 2 260.00000 0.66667 6
+ACC 3 270.00000 0.50000 6
+ACC 4 280.00000 0.66667 6
ACC 5 290.00000 0.66667 6
-ACC 6 300.00000 0.50000 6
+ACC 6 300.00000 0.83333 6
ACC 7 310.00000 0.50000 6
-ACC 8 320.00000 0.66667 6
-ACC 9 330.00000 0.33333 6
-ACC 10 340.00000 0.66667 6
-ACC 11 350.00000 0.83333 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 0.83333 6
-ACC 15 390.00000 0.83333 6
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
+ REMD exchange time= 0.000000000000000E+000
REMD synchro at 700000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 291.777343750000 0.000000000000000E+000
+ REMD gather times= 249.472656250000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.57143 7
-ACC 2 260.00000 0.42857 7
-ACC 3 270.00000 0.14286 7
-ACC 4 280.00000 0.71429 7
-ACC 5 290.00000 0.57143 7
-ACC 6 300.00000 0.57143 7
+ACC 1 250.00000 0.14286 7
+ACC 2 260.00000 0.57143 7
+ACC 3 270.00000 0.57143 7
+ACC 4 280.00000 0.57143 7
+ACC 5 290.00000 0.71429 7
+ACC 6 300.00000 0.85714 7
ACC 7 310.00000 0.42857 7
-ACC 8 320.00000 0.71429 7
-ACC 9 330.00000 0.42857 7
-ACC 10 340.00000 0.71429 7
-ACC 11 350.00000 0.71429 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 0.85714 7
-ACC 15 390.00000 0.71429 7
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 10.7793195017638
- 13.5481889000988 split increased to 2 itime 789154
- itsplit 1
+ REMD exchange time= 3.906250000000000E-003
REMD synchro at 800000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 333.242187500000 0.000000000000000E+000
+ REMD gather times= 285.242187500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.62500 8
+ACC 1 250.00000 0.12500 8
ACC 2 260.00000 0.50000 8
-ACC 3 270.00000 0.25000 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.62500 8
-ACC 6 300.00000 0.62500 8
+ACC 3 270.00000 0.50000 8
+ACC 4 280.00000 0.50000 8
+ACC 5 290.00000 0.75000 8
+ACC 6 300.00000 0.75000 8
ACC 7 310.00000 0.50000 8
-ACC 8 320.00000 0.62500 8
-ACC 9 330.00000 0.37500 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 0.75000 8
-ACC 12 360.00000 1.00000 8
-ACC 13 370.00000 0.75000 8
-ACC 14 380.00000 0.87500 8
-ACC 15 390.00000 0.75000 8
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 9.66071688513195
- 12.0796171071504 split increased to 2 itime 833577
+ acceleration/energy drift too large 9.43075160355213
+ 10.4589349545588 split increased to 2 itime 819675
+ itsplit 1
+ acceleration/energy drift too large 15.4074171885134
+ 24.6708605831319 split increased to 2 itime 847263
itsplit 1
REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 375.066406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
+ REMD gather times= 320.910156250000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.66667 9
-ACC 2 260.00000 0.44444 9
-ACC 3 270.00000 0.33333 9
-ACC 4 280.00000 0.66667 9
-ACC 5 290.00000 0.55556 9
+ACC 1 250.00000 0.11111 9
+ACC 2 260.00000 0.55556 9
+ACC 3 270.00000 0.55556 9
+ACC 4 280.00000 0.55556 9
+ACC 5 290.00000 0.77778 9
ACC 6 300.00000 0.66667 9
ACC 7 310.00000 0.44444 9
-ACC 8 320.00000 0.66667 9
-ACC 9 330.00000 0.44444 9
-ACC 10 340.00000 0.66667 9
-ACC 11 350.00000 0.77778 9
-ACC 12 360.00000 0.88889 9
-ACC 13 370.00000 0.77778 9
-ACC 14 380.00000 0.88889 9
-ACC 15 390.00000 0.77778 9
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 12.3943859835290
- 15.4572766810046 split increased to 2 itime 946232
- itsplit 1
- acceleration/energy drift too large 10.5294013063566
- 33.6470754235687 split increased to 2 itime 960546
- itsplit 1
- acceleration/energy drift too large 9.09627417363667
- 10.9619024170769 split increased to 2 itime 972893
- itsplit 1
- acceleration/energy drift too large 10.8429639456552
- 15.8998725659601 split increased to 2 itime 985022
- itsplit 1
- acceleration/energy drift too large 9.22390726200052
- 25.4291482188530 split increased to 2 itime 993966
- itsplit 1
+ REMD exchange time= 3.906250000000000E-003
REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1
MIN ii_write= 1
writing restart at the end of run
=================================== Timing ===================================
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.81410E+02
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 3.36711E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.19094E+02
+ MD steps: 3.56805E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 419.113281250000 sec
+ Total wall clock time 356.847656250000 sec
projects / unres.git / blobdiff