X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FDYN_SS%2Fss%2F4%2Fsmall.out_GB000;h=391f6b97b96c2a5c9ea23cba831682de01c3609b;hb=0d1494aeda89131d05f85d6ca47e8daa150c0ec3;hp=f6922be06c20ca1415f5cd429e7d87e050be1490;hpb=c2f78e399d8319a61116e8cb9833cfc6fca9aeb3;p=unres.git

diff --git a/examples/unres/new/MD/DYN_SS/ss/4/small.out_GB000 b/examples/unres/new/MD/DYN_SS/ss/4/small.out_GB000
index f6922be..391f6b9 100644
--- a/examples/unres/new/MD/DYN_SS/ss/4/small.out_GB000
+++ b/examples/unres/new/MD/DYN_SS/ss/4/small.out_GB000
@@ -30,8 +30,8 @@ United-residue force field calculation - parallel job.
 ********************************************************************************
  ### 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 
@@ -340,24 +340,24 @@ GLY  18     3.800    90.000   180.000     0.000   180.000   180.000
 
 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)
@@ -115776,26 +115776,26 @@ Momenta zeroed out, time             4267.56
 
 ===================================  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
 ================================================================================