1.92s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-5D-MPI-DFA E0LL2Y
(dell15)
on 2020-04-19 08:43:21
Repository revision: f157749e47c643286518267992ae6bdae3289473
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 -1.37313E+02 AVE RMSD 9.58
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.34574E+02 RMS 8.94
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.37066E+02 AVE RMSD 7.35
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.34575E+02 RMS 7.10
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.36796E+02 AVE RMSD 8.97
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.34575E+02 RMS 9.16
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.36574E+02 AVE RMSD10.14
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.34575E+02 RMS 10.24
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.36440E+02 AVE RMSD 4.64
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.34575E+02 RMS 4.67