0.79s
Test: CLUSTER_WHAM_remd
(Passed)
Build: Linux-pgi-MPI E0LL2Y
(dell15)
on 2023-06-08 04:33:16
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6
Show Command Line/bin/sh "/tmp/cdash/build/source/cluster/wham/src/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "2"
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Test outputCTEST_FULL_OUTPUT
[dell15:25698] [[50385,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file ../../orte/util/show_help.c at line 507
[dell15:25698] [[50385,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file ../../orte/util/show_help.c at line 507
indpdb= 0 pdbref= T
22
21 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 21
Call Read_Bridge.
ns= 0
Leaving brigde read
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
indpdb= 0 pdbref= T
22
21 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 21
Call Read_Bridge.
ns= 0
Leaving brigde read
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
Calculating RMS i= 100
Calculating RMS i= 200
Calculating RMS i= 100
Calculating RMS i= 200
End of distance computation
End of distance computation
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 2.73664E+00 AVE RMSD 2.65
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 3.93699E+00 RMS 2.52
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 3.13706E+00 AVE RMSD 3.05
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 3.96389E+00 RMS 3.06
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 3.34677E+00 AVE RMSD 3.18
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 3.45960E+00 RMS 3.13
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 3.65858E+00 AVE RMSD 5.08
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 4.01502E+00 RMS 4.91
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 4.70146E+00 AVE RMSD 5.71
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 5.07308E+00 RMS 6.63