corrected example CSA run with 4P

[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..a6aefc7 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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@@ -153,55 +147,11 @@ Waiting for     0.0000 sec
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  Finishing minim_jlee - signal           0  from master
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+Waiting for     0.0981 sec
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+Waiting for     0.0002 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
@@ -829,12 +777,13 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1315 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     0.0781 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -844,6 +793,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0685 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -860,6 +810,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0929 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -876,14 +827,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0944 sec
 Waiting for     0.0000 sec
-Waiting for     0.0000 sec
-Waiting for     0.0000 sec
-Waiting for     0.0039 sec
-Waiting for     0.1094 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
 Waiting for     0.0000 sec
@@ -895,10 +841,12 @@ 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     0.0799 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0664 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -908,26 +856,25 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1779 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     0.0781 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
 Waiting for     0.0000 sec
-Waiting for     0.0000 sec
-Waiting for     0.0039 sec
+Waiting for     0.0977 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     0.0430 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -935,6 +882,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0883 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -943,10 +891,10 @@ 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     0.0828 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -958,8 +906,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0275 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
@@ -975,10 +923,11 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0964 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0859 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -987,18 +936,20 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0992 sec
 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     0.0039 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     0.0002 sec
+Waiting for     0.0817 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1008,13 +959,13 @@ 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
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0906 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1025,10 +976,10 @@ 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     0.0954 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1037,16 +988,16 @@ 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
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0418 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     0.0039 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1055,8 +1006,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0755 sec
 Waiting for     0.0000 sec
-Waiting for     0.0469 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1067,18 +1018,20 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0517 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     0.0078 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     0.0920 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1087,18 +1040,18 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0078 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     0.0253 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
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1107,10 +1060,11 @@ 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     0.0002 sec
 Waiting for     0.0000 sec
+Waiting for     0.0968 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1122,24 +1076,24 @@ 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
 Waiting for     0.0000 sec
+Waiting for     0.0914 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
 Waiting for     0.0000 sec
-Waiting for     0.0039 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     0.0969 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1152,9 +1106,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 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     0.0525 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1165,17 +1119,17 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0851 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     0.0039 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     0.0583 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1185,7 +1139,6 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0352 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1202,9 +1155,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0430 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0489 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1216,6 +1169,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0585 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1226,9 +1180,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0614 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
@@ -1240,7 +1194,6 @@ 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
@@ -1251,9 +1204,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.1678 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.0430 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1263,6 +1216,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0232 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1271,8 +1225,8 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
-Waiting for     0.1133 sec
 Waiting for     0.0000 sec
+Waiting for     0.0925 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1283,100 +1237,10 @@ 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
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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     0.1620 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1385,23 +1249,13 @@ 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     0.0039 sec
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-Waiting for     0.0000 sec
-Waiting for     0.0039 sec
-Waiting for     0.0820 sec
 Waiting for     0.0000 sec
+Waiting for     0.0887 sec
+Waiting for     0.0001 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1416,7 +1270,9 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0723 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
@@ -1424,6 +1280,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0407 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1433,6 +1290,7 @@ Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
+Waiting for     0.0922 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 sec
@@ -1442,239 +1300,39 @@ 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
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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     0.0000 sec
-Waiting for     0.0508 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     0.0000 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     0.0000 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     0.0000 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     0.0000 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     0.0000 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     0.0475 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     0.0001 sec
 Waiting for     0.0000 sec
+Waiting for     0.0453 sec
 Waiting for     0.0000 sec
 Waiting for     0.0000 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     0.0002 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     0.0001 sec
 Waiting for     0.0000 sec
-Waiting for     0.0664 sec
+Waiting for     0.1385 sec
  Finishing minim_jlee - signal           0  from master
- End of minim, proc           3 time    126.015625000000     
+ End of minim, proc           3 time    1417783922.9682851     
 CG processor   3 is finishing work.
- Total wall clock time   128.125000000000       sec
+ Total wall clock time   108.86654400825500       sec