1.39s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA E0LL2Y
(dell15)
on 2020-04-06 04:19:53
Repository revision: 7c5373260289072f6022e1d937ab775fc820e6a2
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; 165082110 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 -1.56608E+02 AVE RMSD 1.38
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.53836E+02 RMS 1.35
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.56214E+02 AVE RMSD 2.76
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.53834E+02 RMS 2.95
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.55837E+02 AVE RMSD 3.46
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.53831E+02 RMS 3.58
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.55502E+02 AVE RMSD 3.75
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.53823E+02 RMS 4.27
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.53577E+02 AVE RMSD 8.93
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.52961E+02 RMS 8.98