1.97s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR
(dell15)
on 2020-04-08 04:57:08
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; 9185406 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 7.83617E+01 AVE RMSD 1.44
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.13331E+01 RMS 1.36
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.85177E+01 AVE RMSD 1.24
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.13361E+01 RMS 1.20
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.97209E+01 AVE RMSD 2.62
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.13437E+01 RMS 3.00
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.01569E+01 AVE RMSD 1.48
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.13432E+01 RMS 1.42
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.03603E+01 AVE RMSD 3.96
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.15350E+01 RMS 3.80