X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fmicrocanonical%2FVTS%2Fff_gab%2Foutputs%2F1L2Y_micro.out_GB000;h=f5de123b29e9b89ffe6a5ba6b9cb5b3e8d2ffacc;hb=6167581cc7c0c42fe1515b9ecf7e19cc8466b727;hp=88e6ca17080d3edce2ac8f8dbfeeb4951244fa68;hpb=3d715fcd9a4c5ccea28a8e33a8e150be82aa0cec;p=unres.git diff --git a/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro.out_GB000 b/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro.out_GB000 index 88e6ca1..f5de123 100644 --- a/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro.out_GB000 +++ b/examples/unres/MD/microcanonical/VTS/ff_gab/outputs/1L2Y_micro.out_GB000 @@ -5,8 +5,8 @@ Output file : 1L2Y_micro.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 @@ -145,8 +134,9 @@ WTURN6= 0.000000 (turns, 6th order) 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 - EBR -5.50000000000000 -PDB data will be read from file ../../../1L2Y.pdb + 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 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 @@ -304,7 +294,7 @@ Mesoscopic molecular dynamics (MD) calculation. 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: - 7.350442094070002E-018 -1.983088023295969E-017 2.245968417632500E-018 + 2.450147364690000E-018 3.126490126817969E-017 6.737905252897502E-018 alpha-carbon coordinates centroid coordinates @@ -344,63 +334,63 @@ TRP 7 3.800 84.466 51.434 2.605 152.178 38.024 LEU 8 3.800 83.945 53.508 1.939 159.052 179.471 LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090 ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797 -GLY 11 3.800 94.602 67.604 0.000 180.000 180.000 -GLY 12 3.800 101.862 -72.814 0.000 180.000 180.000 +GLY 11 3.800 94.602 67.604 0.000 0.000 180.000 +GLY 12 3.800 101.862 -72.814 0.000 0.000 180.000 PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163 SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659 SER 15 3.800 96.264 67.358 1.150 146.290 -130.306 -GLY 16 3.800 138.119 129.701 0.000 180.000 180.000 +GLY 16 3.800 138.119 129.701 0.000 0.000 180.000 ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747 PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641 PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.045 PRO 20 3.800 106.349 -122.306 1.345 93.777 -102.374 SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303 -D 22 3.800 108.718 92.113 0.000 180.000 180.000 +D 22 3.800 108.718 92.113 0.000 0.000 180.000 Potential energy and its components Virtual-chain energies: -EVDW= -4.436790E+01 WEIGHT= 1.352790D+00 (SC-SC) -EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p) -EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p) -EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) -EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending) -ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local) -ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional) -ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional) -EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -8.338619E+01 WEIGHT= 4.288700D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local) -ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) -ETURN4= -7.304754E+00 WEIGHT= 6.623000D-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= -4.954316E+01 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 5.228224E+01 WEIGHT= 1.593040E+00 (SC-p) +EES= -1.132072E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= 2.375178E+01 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.651995E+01 WEIGHT= 1.138730E+00 (bending) +ESC= 7.185904E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 8.243370E+00 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 2.390466E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -8.338619E+01 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -5.753258E+00 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 1.901845E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -7.304754E+00 WEIGHT= 6.623000E-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= -5.145065E+01 (total) +ETOT= -5.845168E+01 (total) Initial: Kinetic energy 3.24616E+01 - potential energy -5.14506E+01 - total energy -1.89891E+01 + potential energy -5.84517E+01 + total energy -2.59901E+01 - maximum acceleration 1.98994E-01 + maximum acceleration 2.04223E-01 =================================== Timing =================================== - MD calculations setup: 7.81250E-03 - Energy & gradient evaluation: 2.64738E+02 + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 2.43230E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 2.96723E+02 + MD steps: 2.62180E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 298.832031250000 sec + Total wall clock time 264.281250000000 sec