0.82s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: homology Linux-ifort-MPI E0LL2Y
(dell15)
on 2018-01-20 04:01:07
Repository revision: 1845eb441493e1443732fcc6da5fa41873470995
Show Command Line/bin/sh "/tmp/cdash/homology/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
25 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 25
indpdb= 0 pdbref= T
22
25 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 25
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 22
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
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= 500
Calculating RMS i= 200
End of distance computation
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
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.65540E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.20358E+00 RMS 3.55
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.50455E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.19195E+00 RMS 2.78
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.40308E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.18961E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.35113E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.20366E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.98650E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.20178E+00 RMS 4.47
