1.39s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA NEWCORR
(dell15)
on 2020-04-06 04:38:43
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; 164773118 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 1.02519E+02 AVE RMSD 1.34
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.05691E+02 RMS 1.40
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 1.03670E+02 AVE RMSD 1.42
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.05694E+02 RMS 0.80
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 1.03910E+02 AVE RMSD 2.84
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.05693E+02 RMS 2.47
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 1.04018E+02 AVE RMSD 3.35
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.05694E+02 RMS 3.83
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 1.04363E+02 AVE RMSD 4.35
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.05740E+02 RMS 3.88