1.80s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-05-14 04:39:24
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 7.45806E+01 AVE RMSD 9.07
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.71475E+01 RMS 9.35
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.48098E+01 AVE RMSD 9.03
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.71492E+01 RMS 9.24
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.52400E+01 AVE RMSD 7.38
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.71544E+01 RMS 8.37
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.53659E+01 AVE RMSD10.35
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.71550E+01 RMS 10.53
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.56533E+01 AVE RMSD 7.62
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.72734E+01 RMS 7.81