correction to 4P energy and csa examples

[unres.git] / examples / unres / CSA / 4P / outputs / 1l2y_csa.out_GB002

diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002 b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002
index 0c3b774..bc44bba 100644 (file)
--- a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002
+++ b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002
@@ -1,8 +1,8 @@
 ********************************************************************************
 United-residue force field calculation - parallel job.
 ********************************************************************************
- MPI: node=            2  iseed=               -9179228
- ran_num  0.821258609038956     
+ MPI: node=            2  iseed=              -9179228
+ ran_num  0.82125860903895598     
 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
@@ -141,133 +139,15 @@ CSA calculations calculation.
 Conformations will be energy-minimized.
 ********************************************************************************
 
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  Finishing minim_jlee - signal           0  from master
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@@ -800,9 +632,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.0960 sec
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-Waiting for     0.0234 sec
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@@ -811,17 +643,19 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0012 sec
+Waiting for     0.0923 sec
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+Waiting for     0.0001 sec
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 Waiting for     0.0000 sec
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-Waiting for     0.0820 sec
-Waiting for     0.0000 sec
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+Waiting for     0.0941 sec
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@@ -832,10 +666,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0703 sec
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+Waiting for     0.0356 sec
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@@ -848,10 +682,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0781 sec
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+Waiting for     0.0821 sec
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@@ -862,42 +696,44 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.0811 sec
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-Waiting for     0.1016 sec
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+Waiting for     0.0001 sec
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+Waiting for     0.0158 sec
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-Waiting for     0.0547 sec
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 Waiting for     0.0000 sec
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+Waiting for     0.0782 sec
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+Waiting for     0.1363 sec
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@@ -906,13 +742,12 @@ 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     0.0859 sec
 Waiting for     0.0000 sec
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+Waiting for     0.1154 sec
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@@ -921,16 +756,18 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0469 sec
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+Waiting for     0.0574 sec
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+Waiting for     0.0002 sec
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+Waiting for     0.0965 sec
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@@ -946,12 +783,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0195 sec
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+Waiting for     0.1003 sec
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-Waiting for     0.0039 sec
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@@ -959,10 +795,10 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.0043 sec
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-Waiting for     0.0625 sec
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@@ -971,6 +807,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.0256 sec
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@@ -980,8 +817,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0586 sec
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+Waiting for     0.0906 sec
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 Waiting for     0.0000 sec
@@ -991,24 +828,25 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0195 sec
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+Waiting for     0.0395 sec
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+Waiting for     0.0001 sec
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+Waiting for     0.0877 sec
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-Waiting for     0.0820 sec
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@@ -1018,6 +856,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
+Waiting for     0.0937 sec
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@@ -1025,22 +864,24 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0820 sec
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+Waiting for     0.0373 sec
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+Waiting for     0.0002 sec
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+Waiting for     0.0002 sec
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+Waiting for     0.0940 sec
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-Waiting for     0.0898 sec
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@@ -1050,18 +891,18 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0998 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-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     0.0001 sec
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+Waiting for     0.1033 sec
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@@ -1073,13 +914,14 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0781 sec
+Waiting for     0.1914 sec
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+Waiting for     0.0002 sec
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 Waiting for     0.0000 sec
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@@ -1087,8 +929,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
+Waiting for     0.0962 sec
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-Waiting for     0.0352 sec
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 Waiting for     0.0000 sec
@@ -1098,13 +940,13 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0935 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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-Waiting for     0.0859 sec
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 Waiting for     0.0000 sec
@@ -1112,16 +954,17 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0010 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     0.0508 sec
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 Waiting for     0.0000 sec
+Waiting for     0.0935 sec
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@@ -1132,8 +975,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
+Waiting for     0.2090 sec
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-Waiting for     0.0391 sec
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@@ -1144,34 +987,7 @@ 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     0.0404 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1179,10 +995,9 @@ 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     0.0703 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0616 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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@@ -1194,23 +1009,29 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1001 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
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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
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0551 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1218,12 +1039,13 @@ 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
 Waiting for     0.0000 sec
+Waiting for     0.0281 sec
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+Waiting for     0.0002 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1232,9 +1054,9 @@ 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     0.0995 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1246,13 +1068,13 @@ 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     0.0000 sec
+Waiting for     0.0930 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1260,21 +1082,23 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0547 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
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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     0.0625 sec
+Waiting for     0.0834 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1288,8 +1112,8 @@ 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     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1301,8 +1125,8 @@ 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     0.0000 sec
+Waiting for     0.0802 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1311,6 +1135,7 @@ 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
@@ -1318,11 +1143,11 @@ 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
 Waiting for     0.0000 sec
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1332,7 +1157,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0547 sec
+Waiting for     0.0946 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1344,254 +1169,18 @@ 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
 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     0.0871 sec
+Waiting for     0.0029 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
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 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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@@ -1599,6 +1188,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0749 sec
 Waiting for     0.0000 sec
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@@ -1606,23 +1196,23 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 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
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0722 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     0.0508 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
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+Waiting for     0.0413 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1632,8 +1222,8 @@ 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     0.1261 sec
  Finishing minim_jlee - signal           0  from master
- End of minim, proc           2 time    126.015625000000     
+ End of minim, proc           2 time    1417786241.3893721     
 CG processor   2 is finishing work.
- Total wall clock time   128.128906250000       sec
+ Total wall clock time   97.899453878402710       sec