2.04s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA NEWCORR
(dell15)
on 2020-05-17 04:04:19
Repository revision: f4baa9d977d410c18460351fc84ece8658834d52
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 7.80300E+01 AVE RMSD 1.34
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11747E+01 RMS 1.18
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.90354E+01 AVE RMSD 1.33
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11760E+01 RMS 1.43
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.90650E+01 AVE RMSD 1.17
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11774E+01 RMS 1.24
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.96729E+01 AVE RMSD 3.85
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11746E+01 RMS 3.97
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.04409E+01 AVE RMSD 2.61
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11842E+01 RMS 2.50