********************************************************************************
### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 3.1 build 65
- compiled Fri Feb 15 13:06:59 2013
+ Version 3.1 build 52
+ compiled Sun Feb 17 00:55:22 2013
compiled by czarek@piasek3
OS name: Linux
OS release: 2.6.32-42-generic
flags:
INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
FC= ifort
- OPT = -O3 -ip -w
+ OPT = -O3 -ip
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 ...
+ FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...
+ FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
ARCH = LINUX
PP = /lib/cpp -P
Virtual-chain energies:
-EVDW= -3.681888E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.935543E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -5.873651E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.078573E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 1.126963E+01 WEIGHT= 1.000000D+00 (stretching)
-EBE= -2.163931E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 8.185684E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.409747E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.856076E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.806576E+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= 5.874355E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.472773E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.305062E+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= -3.681888E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 2.935543E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -5.873651E+01 WEIGHT= 7.153400E-01 (p-p)
+EVDWPP= -2.078573E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 1.126963E+01 WEIGHT= 1.000000E+00 (stretching)
+EBE= -2.163931E+01 WEIGHT= 1.138730E+00 (bending)
+ESC= 8.185684E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 1.409747E+01 WEIGHT= 1.985990E+00 (torsional)
+ETORSD= 3.856076E-01 WEIGHT= 1.570690E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.806576E+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= 5.874355E+00 WEIGHT= 1.603600E-01 (electrostatic-local)
+ETURN3= 1.472773E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
+ETURN4= -3.305062E+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)
=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
+ MD calculations setup: 7.81250E-03
Energy & gradient evaluation: 1.83398E+01
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 2.30547E+01
+ MD steps: 2.24727E+01
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 23.0898437500000 sec
+ Total wall clock time 22.5898437500000 sec