1.73s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2024-02-18 03:57:53
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef
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
********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 8.23807E+01 AVE RMSD 1.38
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.50246E+01 RMS 1.50
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.24629E+01 AVE RMSD 2.96
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.50247E+01 RMS 3.43
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.28554E+01 AVE RMSD 7.77
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.50426E+01 RMS 8.03
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.28671E+01 AVE RMSD 9.77
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.50283E+01 RMS 9.56
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.55222E+01 AVE RMSD24.23
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.60719E+01 RMS 21.52