1.60s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: homology Linux-gfortan-MPI E0LL2Y
(dell15)
on 2020-03-11 03:25:07
Repository revision: 2b5b31b91fbcfa097ce0cd47309661ae5943d13e
Show Command Line/bin/sh "/tmp/cdash/homology/build/source/unres-dock/cluster_wham_mpi_E0LL2Y.sh" "cluster" "2"
Show Test Time Graph
Show Failing/Passing Graph
Test outputCTEST_FULL_OUTPUT
indpdb= 0 pdbref= F
49
10 6 6 16 12 1 1 18 14 12 1 12 3 12 11 5 18 9 8 1
16 12 25 25 14 12 5 18 9 1 10 20 9 5 2 16 2 5 18 6
9 1 20 14 10 3 14 12 25
indpdb= 0 pdbref= F
49
10 6 6 16 12 1 1 18 14 12 1 12 3 12 11 5 18 9 8 1
16 12 25 25 14 12 5 18 9 1 10 20 9 5 2 16 2 5 18 6
9 1 20 14 10 3 14 12 25
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
MAIN: nnt= 1 nct= 48
MAIN: nnt= 1 nct= 48
Calculating RMS i= 100
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 100
Calculating RMS i= 400
End of distance computation
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 400
End of distance computation
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -1.39211E+01 AVE RMSD 9.93
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.10839E+01 RMS 9.57
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.34812E+01 AVE RMSD10.01
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.10836E+01 RMS 10.21
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.28247E+01 AVE RMSD 2.69
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.10821E+01 RMS 2.40
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.25317E+01 AVE RMSD 8.68
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.10035E+01 RMS 8.07
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.24825E+01 AVE RMSD 9.86
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.10495E+01 RMS 9.45
