2.26s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA NEWCORR
(dell15)
on 2020-05-12 04:02:16
Repository revision: 2dd3a6f9908d6b50c116304f759917d6427a1158
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.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 8.39159E+01 AVE RMSD10.05
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.69395E+01 RMS 10.11
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.47595E+01 AVE RMSD 4.10
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.69454E+01 RMS 3.60
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.48325E+01 AVE RMSD 8.69
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.69401E+01 RMS 8.08
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.49241E+01 AVE RMSD 1.85
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.69416E+01 RMS 1.55
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.55338E+01 AVE RMSD 8.54
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.69433E+01 RMS 8.50