1.38s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: homology Linux-ifort-MPI E0LL2Y
(dell15)
on 2020-03-10 04:13:15
Repository revision: c844b7d5a2e7835de404e9fd038218924794d709
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
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
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
Calculating RMS i= 500
End of distance computation
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 400
Calculating RMS i= 500
End of distance computation
********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -1.37177E+01 AVE RMSD 1.63
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.08873E+01 RMS 1.34
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.33467E+01 AVE RMSD10.06
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.08875E+01 RMS 10.46
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.30569E+01 AVE RMSD 4.43
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.08866E+01 RMS 4.69
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.21370E+01 AVE RMSD 7.80
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.08575E+01 RMS 7.85
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.10130E+01 AVE RMSD 8.29
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.01342E+01 RMS 7.75
