correction to 4P energy and csa examples

[unres.git] / examples / unres / CSA / 4P / outputs / 1l2y_csa.out_GB001

diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB001 b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB001
index 9bb1412..4b41fa2 100644 (file)
--- a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB001
+++ b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB001
@@ -1,8 +1,8 @@
 ********************************************************************************
 United-residue force field calculation - parallel job.
 ********************************************************************************
- MPI: node=            1  iseed=               -6119485
- ran_num  0.547506363186177     
+ MPI: node=            1  iseed=              -6119485
+ ran_num  0.54750636318617651     
 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
@@ -141,12 +139,7 @@ CSA calculations calculation.
 Conformations will be energy-minimized.
 ********************************************************************************
 
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@@ -155,30 +148,7 @@ Waiting for     0.0000 sec
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  Finishing minim_jlee - signal           0  from master
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -830,22 +798,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -855,10 +810,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0664 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -868,10 +823,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1007 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0547 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -880,9 +836,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -893,18 +849,20 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0701 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -912,7 +870,6 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0586 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -920,34 +877,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -958,41 +888,45 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0625 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0664 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1001,19 +935,23 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0910 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1022,9 +960,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0820 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1036,7 +974,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1050,89 +990,18 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0039 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1142,26 +1011,15 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0781 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1172,11 +1030,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1186,19 +1044,21 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1209,8 +1069,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0586 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1221,9 +1081,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0508 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1234,10 +1096,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0820 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1247,34 +1109,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1285,11 +1121,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0664 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1300,8 +1136,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1311,6 +1147,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1319,10 +1156,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0820 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1332,12 +1169,13 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1347,8 +1185,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1357,12 +1195,16 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1382,8 +1224,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0625 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1395,230 +1237,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
+Waiting for     0.1003 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1630,8 +1250,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0508 sec
+Waiting for     0.0429 sec
  Finishing minim_jlee - signal           0  from master
- End of minim, proc           1 time    126.015625000000     
+ End of minim, proc           1 time    1417786241.3893340     
 CG processor   1 is finishing work.
- Total wall clock time   128.128906250000       sec
+ Total wall clock time   97.900413036346436       sec