1.83s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA E0LL2Y
(dell15)
on 2020-04-15 04:13:56
Repository revision: 5673961eec8f29bcff4be10a73b31f835ac927db
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; 3 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
JESTEM
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -1.61800E+02 AVE RMSD 1.42
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.59008E+02 RMS 1.05
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.61569E+02 AVE RMSD 1.54
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.59010E+02 RMS 1.66
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.61168E+02 AVE RMSD 1.37
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.59008E+02 RMS 1.22
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.60844E+02 AVE RMSD 1.40
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.59007E+02 RMS 1.31
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.59898E+02 AVE RMSD 2.60
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.58999E+02 RMS 2.72