3.01s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2020-05-17 03:49:05
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 7.76339E+01 AVE RMSD 1.42
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.05801E+01 RMS 1.32
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.80518E+01 AVE RMSD 1.16
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.05801E+01 RMS 1.09
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.81798E+01 AVE RMSD 1.37
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.05798E+01 RMS 1.14
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.89036E+01 AVE RMSD 2.74
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.05862E+01 RMS 3.02
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.92344E+01 AVE RMSD 1.27
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.05888E+01 RMS 1.28