1.83s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2020-03-31 05:04:42
Repository revision: df5ad6c769f328b01ef15673420b789f998f0d83
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; -550409536 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 7.94329E+01 AVE RMSD 1.37
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22610E+01 RMS 1.69
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.96039E+01 AVE RMSD 1.40
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22598E+01 RMS 1.44
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.96271E+01 AVE RMSD 1.17
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.22607E+01 RMS 1.14
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.14090E+01 AVE RMSD 3.14
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.23529E+01 RMS 3.59
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.20869E+01 AVE RMSD 7.32
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.32916E+01 RMS 7.96