2.03s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2020-04-11 20:08:14
Repository revision: 5673961eec8f29bcff4be10a73b31f835ac927db
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 7.97342E+01 AVE RMSD 1.43
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.27331E+01 RMS 1.31
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.00555E+01 AVE RMSD 1.16
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.27338E+01 RMS 1.00
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.05053E+01 AVE RMSD 1.28
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.27328E+01 RMS 1.42
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.16993E+01 AVE RMSD 1.46
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.27464E+01 RMS 1.34
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.18361E+01 AVE RMSD 2.95
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.27446E+01 RMS 2.17