X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FREMD%2FNose-Hoover%2Fff_gab%2Foutputs%2F1L2Y_REMD.out_GB000;h=96e83c1b2bc467a2cbeea8f7129993fdc76424a0;hb=67eda4b6cdcdd3a6bf60cdecb642b88866115836;hp=9520de4ed0946ee42d890944f73f2bd5f39a6b96;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/REMD/Nose-Hoover/ff_gab/outputs/1L2Y_REMD.out_GB000 b/examples/unres/REMD/Nose-Hoover/ff_gab/outputs/1L2Y_REMD.out_GB000 index 9520de4..96e83c1 100644 --- a/examples/unres/REMD/Nose-Hoover/ff_gab/outputs/1L2Y_REMD.out_GB000 +++ b/examples/unres/REMD/Nose-Hoover/ff_gab/outputs/1L2Y_REMD.out_GB000 @@ -5,8 +5,8 @@ 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 @@ -30,28 +30,17 @@ United-residue force field calculation - parallel job. ******************************************************************************** ### 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 @@ -170,7 +159,8 @@ WTURN6= 0.000000 (turns, 6th order) 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 @@ -302,12 +292,10 @@ Replica exchange molecular dynamics (REMD) calculation. 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 @@ -326,22 +314,6 @@ ndowna 6: 5 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 @@ -371,7 +343,7 @@ ndowna 16: 15 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 @@ -411,84 +383,85 @@ TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 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 @@ -497,235 +470,147 @@ ACC 4 280.00000 1.00000 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