0.59s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: Linux-gfortan-MPI E0LL2Y
(dell15)
on 2024-04-16 03:06:03
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6
Show Command Line/bin/sh "/tmp/cdash/build/source/cluster/wham/src-M/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "2"
Show Test Time Graph
Show Failing/Passing Graph
Test outputCTEST_FULL_OUTPUT
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
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
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
Calculating RMS i= 100
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 100
Calculating RMS i= 400
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 400
Calculating RMS i= 500
End of distance computation
Calculating RMS i= 500
End of distance computation
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.63351E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.18055E+00 RMS 2.81
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.49023E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.17937E+00 RMS 2.35
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.39328E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.17917E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.33458E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.17823E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.95486E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.17082E+00 RMS 4.94