correction of correlation potentials

[unres.git] / examples / unres / CSA / 4P / outputs / 1l2y_csa.out_GB019

diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB019 b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB019
index 0e54490..0d2bae3 100644 (file)
--- a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB019
+++ b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB019
@@ -1,8 +1,8 @@
 ********************************************************************************
 United-residue force field calculation - parallel job.
 ********************************************************************************
- MPI: node=           19  iseed=              -61194859
- ran_num  0.475046788536207     
+ MPI: node=           19  iseed=             -61194859
+ ran_num  0.47504678853620708     
 RMSDBC =        3.0
 RMSDBC1 =        0.5
 RMSDBC1MAX =        1.5
@@ -72,13 +72,11 @@ WDFA_D=   0.000000 (DFA, distance)
 WDFA_T=   0.000000 (DFA, torsional)
 WDFA_N=   0.000000 (DFA, number of neighbor)
 WDFA_B=   0.000000 (DFA, beta formation)
- Reference temperature for weights calculation:   300.000000000000     
+ Reference temperature for weights calculation:   300.00000000000000     
  Parameters of the SS-bond potential:
- D0CM   3.78000000000000       AKCM   15.1000000000000       AKTH
-   11.0000000000000       AKCT   12.0000000000000     
- V1SS  -1.08000000000000       V2SS   7.61000000000000       V3SS
-   13.7000000000000     
- EBR  -5.50000000000000     
+ D0CM   3.7799999999999998       AKCM   15.100000000000000       AKTH   11.000000000000000       AKCT   12.000000000000000     
+ V1SS  -1.0800000000000001       V2SS   7.6100000000000003       V3SS   13.699999999999999     
+ EBR  -5.5000000000000000     
  ITEL
            1          21           0
            2          14           1
@@ -91,16 +89,16 @@ WDFA_B=   0.000000 (DFA, beta formation)
            9          19           1
           10          16           1
           11          10           1
-          12          10           2
-          13          20           1
+          12          10           1
+          13          20           2
           14          12           1
           15          12           1
           16          10           1
-          17          18           2
+          17          18           1
           18          20           2
           19          20           2
-          20          20           1
-          21          12           0
+          20          20           2
+          21          12           1
  ns=           0  iss:
  NZ_START=           2  NZ_END=          21
  IZ_SC=           0
@@ -141,1555 +139,1133 @@ CSA calculations calculation.
 Conformations will be energy-minimized.
 ********************************************************************************
 
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  Finishing minim_jlee - signal           0  from master
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  Finishing minim_jlee - signal           0  from master
- End of minim, proc          19 time    126.011718750000     
+ End of minim, proc          19 time    1417786219.8955340     
 CG processor  19 is finishing work.
- Total wall clock time   128.121093750000       sec
+ Total wall clock time   97.898040056228638       sec