dynamic SS bond tests

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

diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss/small.out_GB000 b/examples/unres/new/MD/DYN_SS/dyn_ss/small.out_GB000
index 398e8fc..e4aaf64 100644 (file)
--- a/examples/unres/new/MD/DYN_SS/dyn_ss/small.out_GB000
+++ b/examples/unres/new/MD/DYN_SS/dyn_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 35
+ compiled Wed Nov  7 14:04:41 2012
  compiled by czarek@piasek3
  OS name:    Linux 
  OS release: 2.6.32-42-generic 
@@ -149,7 +149,7 @@ WTURN6=   0.006394 (turns, 6th order)
  V1SS  -1.08000000000000       V2SS   7.61000000000000       V3SS
    13.7000000000000     
  EBR  -5.50000000000000       SS_DEPTH  -6.90133843152500     
-  HT  -1.40133843152500     
+  HT   3.59866156847500     
  ITEL
            1          10           1
            2           9           1
@@ -299,6 +299,8 @@ ALA  15     3.800    90.000   180.000     0.743   100.000  -120.000
 ALA  16     3.800    90.000   180.000     0.743   110.000  -120.000
 ALA  17     3.800    90.000   180.000     0.743   110.000  -120.000
 GLY  18     3.800    90.000   180.000     0.000   180.000   180.000
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
  Potential energy and its components
 
 Virtual-chain energies:
@@ -333,37 +335,47521 @@ Initial:
 
     maximum acceleration    4.30400E+00
 
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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 Momenta zeroed out, time             1311.13
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+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
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+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
 Momenta zeroed out, time             1642.45
+ edis: nhpb=           0  fbr=  0.000000000000000E+000
+ link_start=           1  link_end=           0
 
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    8.20312E-02
-           Energy & gradient evaluation:    8.30078E+00
+                  MD calculations setup:    5.85938E-02
+           Energy & gradient evaluation:    8.57812E+00
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    1.05234E+01
+                               MD steps:    1.07188E+01
 
 
 ============================  End of MD calculation  ===========================
 CG processor   0 is finishing work.
- Total wall clock time   10.9140625000000       sec
+ Total wall clock time   11.0117187500000       sec