1.42s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: homology Linux-ifort-MPI E0LL2Y
(dell15)
on 2020-04-09 04:05:19
Repository revision: a41c0a93eccae628b3f98c627c8a1291022a903d
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
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
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
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 -1.49343E+01 AVE RMSD10.22
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.20745E+01 RMS 10.41
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.45181E+01 AVE RMSD 2.00
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.20732E+01 RMS 1.85
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.44265E+01 AVE RMSD 9.22
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.20736E+01 RMS 9.67
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.34128E+01 AVE RMSD 4.13
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.19949E+01 RMS 3.64
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.32835E+01 AVE RMSD 7.54
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.20578E+01 RMS 7.38