correction to 4P energy and csa examples

[unres.git] / examples / unres / CSA / 4P / outputs / 1l2y_csa.out_GB003

diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB003 b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB003
index 93df5fe..5df4931 100644 (file)
--- a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB003
+++ b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB003
@@ -1,8 +1,8 @@
 ********************************************************************************
 United-residue force field calculation - parallel job.
 ********************************************************************************
- MPI: node=            3  iseed=              -12238971
- ran_num  9.501085489173544E-002
+ MPI: node=            3  iseed=             -12238971
+ ran_num  9.50108548917354412E-002
 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
@@ -141,11 +139,7 @@ CSA calculations calculation.
 Conformations will be energy-minimized.
 ********************************************************************************
 
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@@ -153,259 +147,36 @@ Waiting for     0.0000 sec
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  Finishing minim_jlee - signal           0  from master
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+Waiting for     0.0236 sec
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@@ -803,10 +487,10 @@ Waiting for     0.0000 sec
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-Waiting for     0.0703 sec
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@@ -818,13 +502,15 @@ Waiting for     0.0000 sec
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@@ -832,15 +518,17 @@ Waiting for     0.0000 sec
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@@ -852,6 +540,7 @@ Waiting for     0.0000 sec
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@@ -862,7 +551,9 @@ Waiting for     0.0000 sec
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@@ -876,15 +567,16 @@ Waiting for     0.0000 sec
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-Waiting for     0.1094 sec
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@@ -895,10 +587,11 @@ Waiting for     0.0000 sec
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@@ -909,29 +602,30 @@ Waiting for     0.0000 sec
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-Waiting for     0.0781 sec
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-Waiting for     0.0039 sec
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-Waiting for     0.0430 sec
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+Waiting for     0.0730 sec
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@@ -940,10 +634,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0781 sec
+Waiting for     0.0002 sec
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@@ -957,9 +652,9 @@ Waiting for     0.0000 sec
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-Waiting for     0.0742 sec
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@@ -969,32 +664,38 @@ Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
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-Waiting for     0.0859 sec
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-Waiting for     0.0039 sec
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@@ -1002,13 +703,14 @@ Waiting for     0.0000 sec
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-Waiting for     0.0820 sec
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@@ -1016,6 +718,8 @@ Waiting for     0.0000 sec
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@@ -1025,9 +729,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0625 sec
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@@ -1040,13 +744,13 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0039 sec
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@@ -1055,8 +759,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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@@ -1072,7 +776,7 @@ Waiting for     0.0000 sec
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-Waiting for     0.0078 sec
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@@ -1082,32 +786,36 @@ 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
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-Waiting for     0.0781 sec
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@@ -1120,9 +828,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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@@ -1133,26 +841,27 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
-Waiting for     0.0039 sec
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@@ -1164,127 +873,11 @@ Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1295,6 +888,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0938 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1312,7 +906,6 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0859 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1323,18 +916,21 @@ 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
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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
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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
@@ -1343,21 +939,24 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0742 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
 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
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1370,13 +969,12 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0742 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     0.0039 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1384,23 +982,23 @@ 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
-Waiting for     0.0625 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0039 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     0.0039 sec
-Waiting for     0.0820 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1408,16 +1006,20 @@ 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
 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     0.0946 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1430,27 +1032,30 @@ 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     0.0000 sec
-Waiting for     0.0039 sec
-Waiting for     0.0195 sec
 Waiting for     0.0000 sec
+Waiting for     0.0002 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     0.0000 sec
+Waiting for     0.0797 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1462,9 +1067,9 @@ 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
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1475,7 +1080,7 @@ 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
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1486,10 +1091,12 @@ 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     0.0469 sec
+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1499,6 +1106,7 @@ 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
@@ -1506,26 +1114,28 @@ 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
 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     0.0391 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     0.0000 sec
+Waiting for     0.0002 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1535,24 +1145,24 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0859 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     0.0000 sec
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 Waiting for     0.0000 sec
-Waiting for     0.0039 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0703 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1006 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1563,11 +1173,12 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.1199 sec
 Waiting for     0.0000 sec
-Waiting for     0.0547 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1575,18 +1186,19 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0791 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     0.0000 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
 Waiting for     0.0000 sec
+Waiting for     0.0953 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1597,7 +1209,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0312 sec
+Waiting for     0.0405 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1608,10 +1220,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0641 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0508 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1619,20 +1231,23 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
+Waiting for     0.0901 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     0.0742 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     0.0000 sec
+Waiting for     0.0943 sec
 Waiting for     0.0000 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1640,11 +1255,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0742 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0039 sec
+Waiting for     0.0917 sec
 Waiting for     0.0000 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1656,16 +1271,18 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0814 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0156 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     0.0227 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1673,8 +1290,8 @@ 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     0.0566 sec
  Finishing minim_jlee - signal           0  from master
- End of minim, proc           3 time    126.015625000000     
+ End of minim, proc           3 time    1417786241.3893321     
 CG processor   3 is finishing work.
- Total wall clock time   128.125000000000       sec
+ Total wall clock time   97.898352861404419       sec