********************************************************************************
### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 3.1 build 36
- compiled Thu Nov 8 11:27:35 2012
+ Version 3.1 build 37
+ compiled Fri Nov 9 10:29:43 2012
compiled by czarek@piasek3
OS name: Linux
OS release: 2.6.32-42-generic
Virtual-chain energies:
-EVDW= -1.784016E+01 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 2.118779E+01 WEIGHT= 2.794050D+00 (SC-p)
-EES= -8.122745E+00 WEIGHT= 1.173269D-01 (p-p)
-EVDWPP= -2.540621E+01 WEIGHT= 1.458100D-01 (p-p VDW)
-ESTR= 4.237046E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= -1.185178E+00 WEIGHT= 1.956840D+00 (bending)
-ESC= 1.520408E+02 WEIGHT= 1.701000D-01 (SC local)
-ETORS= 0.000000E+00 WEIGHT= 1.647115D+00 (torsional)
-ETORSD= -2.194244E+00 WEIGHT= 1.058472D+00 (double torsional)
-EHPB= 7.078896E+03 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.324225E+00 WEIGHT= 8.744941D-01 (multi-body)
-ECORR5= 2.317900E+01 WEIGHT= 9.728750D-03 (multi-body)
-ECORR6= 1.215220E+01 WEIGHT= 1.981519D-03 (multi-body)
-EELLO= 3.759544E+01 WEIGHT= 7.602761D-01 (electrostatic-local)
-ETURN3= -3.193381E+00 WEIGHT= 1.818280D+00 (turns, 3rd order)
-ETURN4= 1.424793E+01 WEIGHT= 3.466334D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 6.393807D-03 (turns, 6th order)
-ESCCOR= 7.779132E+00 WEIGHT= 8.046559D-01 (backbone-rotamer corr)
+EVDW= -1.784016E+01 WEIGHT= 1.000000E+00 (SC-SC)
+EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p)
+EES= -8.122745E+00 WEIGHT= 1.173269E-01 (p-p)
+EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW)
+ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching)
+EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending)
+ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local)
+ETORS= 0.000000E+00 WEIGHT= 1.647115E+00 (torsional)
+ETORSD= -2.194244E+00 WEIGHT= 1.058472E+00 (double torsional)
+EHPB= 7.073396E+03 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -5.324225E+00 WEIGHT= 8.744941E-01 (multi-body)
+ECORR5= 2.317900E+01 WEIGHT= 9.728750E-03 (multi-body)
+ECORR6= 1.215220E+01 WEIGHT= 1.981519E-03 (multi-body)
+EELLO= 3.759544E+01 WEIGHT= 7.602761E-01 (electrostatic-local)
+ETURN3= -3.193381E+00 WEIGHT= 1.818280E+00 (turns, 3rd order)
+ETURN4= 1.424793E+01 WEIGHT= 3.466334E-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 6.393807E-03 (turns, 6th order)
+ESCCOR= 7.779132E+00 WEIGHT= 8.046559E-01 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
=================================== Timing ===================================
- MD calculations setup: 4.72656E-01
- Energy & gradient evaluation: 1.77100E+03
+ MD calculations setup: 1.13281E-01
+ Energy & gradient evaluation: 1.45762E+03
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 1.77803E+03
+ MD steps: 1.46341E+03
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 1779.30468750000 sec
+ Total wall clock time 1463.81250000000 sec
================================================================================
Details of FG communication time
================================================================================
- BROADCAST: 4.16797E+00
- REDUCE: 1.17109E+01
+ BROADCAST: 4.54688E+00
+ REDUCE: 1.11367E+01
GATHER: 0.00000E+00
- SCATTER: 1.51562E+00
+ SCATTER: 1.75391E+00
SENDRECV: 0.00000E+00
- BARRIER ene 2.00000E+00
- BARRIER grad 3.39062E+00
+ BARRIER ene 2.05859E+00
+ BARRIER grad 3.48828E+00
----------------------------------------
- TOTAL: 2.27852E+01
+ TOTAL: 2.29844E+01
================================================================================