1.09s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2020-03-21 22:32:41
Repository revision: 3a6c6a2663a9647269e63106ffa3b9dc9a437027
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/unres-dock/cluster_wham_mpi_E0LL2Y.sh" "cluster" "2"
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Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 610421440 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -2.55551E+00 AVE RMSD 1.59
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -2.54706E+00 RMS 1.59
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -2.37459E+00 AVE RMSD 1.19
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -2.37459E+00 RMS 1.19
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.62791E+00 AVE RMSD 1.13
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.50015E+00 RMS 1.15
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.19533E+00 AVE RMSD 1.91
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.19533E+00 RMS 1.91
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -8.48792E-01 AVE RMSD 2.24
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -8.48792E-01 RMS 2.24