1.94s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR
(dell15)
on 2020-04-19 04:42:23
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 7.91613E+01 AVE RMSD 1.39
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22457E+01 RMS 1.34
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.95347E+01 AVE RMSD 1.25
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22473E+01 RMS 1.17
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.06820E+01 AVE RMSD 1.37
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22503E+01 RMS 1.37
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.15749E+01 AVE RMSD 3.06
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.23716E+01 RMS 2.61
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.16554E+01 AVE RMSD 4.13
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.26224E+01 RMS 4.85