dynamic SS bond tests

[unres.git] / examples / unres / new / MD / DYN_SS / ss / 4 / small.out_GB000

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 084b63e..f6922be 100644 (file)
--- 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 35
- compiled Wed Nov  7 14:04:41 2012
+ Version 3.1 build 36
+ compiled Thu Nov  8 11:27:35 2012
  compiled by czarek@piasek3
  OS name:    Linux 
  OS release: 2.6.32-42-generic 
@@ -218,6 +218,8 @@ GLY   18    -180.0     180.0
            3           4          14           4          14
        152 SC-SC         91 electrostatic and        256 SC-p interactions
 were distributed among  4 fine-grain processors.
+ Processor           0  CG group           0  absolute rank           0  nhpb
+           1  link_start=           1  link_end           0
 Initial geometry will be read in.
 
 Geometry of the virtual chain.
@@ -247,8 +249,6 @@ The chain contains  2 disulfide-bridging cysteines.
 Pre-formed links are:
 
 CYS(  5) -- CYS( 14)     0.000    -5.500     0.000
- Processor           0  CG group           0  absolute rank           0  nhpb
-           1  link_start=           1  link_end           0
 
 
 
@@ -349,7 +349,7 @@ 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.)
+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)
@@ -361,14 +361,14 @@ ESCCOR=    7.779132E+00 WEIGHT=    8.046559D-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)
-ETOT=      8.199085E+01 (total)
+ETOT=      7.160887E+03 (total)
 
 Initial:
            Kinetic energy   3.88148E+01
-         potential energy   8.19908E+01
-             total energy   1.20806E+02
+         potential energy   7.16089E+03
+             total energy   7.19970E+03
 
-    maximum acceleration    4.30399E+00
+    maximum acceleration    8.95527E+00
 
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
@@ -2600,7 +2600,515 @@ Initial:
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time               88.81
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+Momenta zeroed out, time               77.83
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -4507,6 +5015,7 @@ Momenta zeroed out, time               88.81
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              169.12
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -4933,7 +5442,6 @@ Momenta zeroed out, time               88.81
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              173.59
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -6730,6 +7238,7 @@ Momenta zeroed out, time              173.59
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              258.72
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -7260,7 +7769,6 @@ Momenta zeroed out, time              173.59
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              258.17
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -9001,6 +9509,7 @@ Momenta zeroed out, time              258.17
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              345.76
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -9719,7 +10228,6 @@ Momenta zeroed out, time              258.17
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              336.31
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -11060,6 +11568,7 @@ Momenta zeroed out, time              336.31
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              443.04
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -12112,7 +12621,6 @@ Momenta zeroed out, time              336.31
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              417.72
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -13153,6 +13661,7 @@ Momenta zeroed out, time              417.72
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              539.05
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -14407,7 +14916,6 @@ Momenta zeroed out, time              417.72
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              503.59
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -15354,6 +15862,7 @@ Momenta zeroed out, time              503.59
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              629.58
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -16642,7 +17151,6 @@ Momenta zeroed out, time              503.59
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              592.64
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -17657,6 +18165,7 @@ Momenta zeroed out, time              592.64
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              714.95
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -18861,7 +19370,6 @@ Momenta zeroed out, time              592.64
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              682.70
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -20088,6 +20596,7 @@ Momenta zeroed out, time              682.70
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              794.29
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -21288,7 +21797,6 @@ Momenta zeroed out, time              682.70
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              762.37
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -22257,6 +22765,7 @@ Momenta zeroed out, time              762.37
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              886.32
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -23559,7 +24068,6 @@ Momenta zeroed out, time              762.37
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              849.73
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -24538,6 +25046,7 @@ Momenta zeroed out, time              849.73
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time              972.80
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -25780,7 +26289,6 @@ Momenta zeroed out, time              849.73
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time              939.56
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -26991,6 +27499,7 @@ Momenta zeroed out, time              939.56
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time             1050.98
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -28107,7 +28616,6 @@ Momenta zeroed out, time              939.56
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time             1023.91
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -29176,6 +29684,7 @@ Momenta zeroed out, time             1023.91
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time             1142.13
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -30508,7 +31017,6 @@ Momenta zeroed out, time             1023.91
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time             1104.84
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -31563,6 +32071,7 @@ Momenta zeroed out, time             1104.84
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time             1223.69
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -32863,7 +33372,6 @@ Momenta zeroed out, time             1104.84
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
-Momenta zeroed out, time             1187.74
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -33804,6 +34312,7 @@ Momenta zeroed out, time             1187.74
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+Momenta zeroed out, time             1312.52
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
@@ -34860,3 +35369,80433 @@ Momenta zeroed out, time             1187.74
  link_start=           1  link_end=           0
  edis: nhpb=           1  fbr=  0.000000000000000E+000
  link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+ edis: nhpb=           1  fbr=  0.000000000000000E+000
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+Momenta zeroed out, time             3242.04
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+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+Momenta zeroed out, time             4267.56
+ edis: nhpb=           1  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    4.72656E-01
+           Energy & gradient evaluation:    1.77100E+03
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    1.77803E+03
+
+
+============================  End of MD calculation  ===========================
+CG processor   0 is finishing work.
+ Total wall clock time   1779.30468750000       sec
+================================================================================
+Details of FG communication time
+================================================================================
+                              BROADCAST:    4.16797E+00
+                                 REDUCE:    1.17109E+01
+                                 GATHER:    0.00000E+00
+                                SCATTER:    1.51562E+00
+                               SENDRECV:    0.00000E+00
+                             BARRIER ene    2.00000E+00
+                            BARRIER grad    3.39062E+00
+----------------------------------------
+                                  TOTAL:    2.27852E+01
+================================================================================