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
********************************************************************************
### 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
-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
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
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
projects / unres.git / blobdiff