dynamic disulfides are working again in md

[unres.git] / examples / unres / new / MD / DYN_SS / no_ss / small.out_GB000

diff --git a/examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000 b/examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
index 2c44962..47c7274 100644 (file)
--- a/examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
+++ b/examples/unres/new/MD/DYN_SS/no_ss/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 30
- compiled Wed Nov  7 12:05:42 2012
+ Version 3.1 build 41
+ compiled Fri Feb 15 01:43:03 2013
  compiled by czarek@piasek3
  OS name:    Linux 
  OS release: 2.6.32-42-generic 
@@ -304,24 +304,24 @@ GLY  18     3.800    90.000   180.000     0.000   180.000   180.000
 
 Virtual-chain energies:
 
-EVDW=     -1.784028E+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=      0.000000E+00 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=     -1.784028E+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=      0.000000E+00 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=       0.000000E+00 (disulfide-bridge intrinsic energy)
 UCONST=     0.000000E+00 (Constraint energy)
@@ -388,13 +388,13 @@ Momenta zeroed out, time             4199.64
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    9.37500E-02
-           Energy & gradient evaluation:    2.02773E+01
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    2.00859E+01
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    2.93281E+01
+                               MD steps:    2.13477E+01
 
 
 ============================  End of MD calculation  ===========================
 CG processor   0 is finishing work.
- Total wall clock time   29.8750000000000       sec
+ Total wall clock time   21.3789062500000       sec