Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / new / microcanonical / DYN_SS / hth / small.out_GB000

diff --git a/examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000 b/examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000
index 5b4bf21..9904891 100644 (file)
--- a/examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000
+++ b/examples/unres/new/microcanonical/DYN_SS/hth/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 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 
@@ -39,11 +39,11 @@ United-residue force field calculation - parallel job.
  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
@@ -343,24 +343,24 @@ GLY  18     3.761   132.203   178.798     0.000   180.000   180.000
 
 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)
@@ -415,13 +415,13 @@ Initial:
 
 ===================================  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