1.29s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI E0LL2Y
(dell15)
on 2020-04-08 03:47:53
Repository revision: 7c5373260289072f6022e1d937ab775fc820e6a2
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; 9493438 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
JESTEM
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -1.53892E+02 AVE RMSD 1.46
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.51124E+02 RMS 1.09
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.53619E+02 AVE RMSD 3.95
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.51123E+02 RMS 3.48
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.52983E+02 AVE RMSD 3.23
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.51121E+02 RMS 3.81
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.51888E+02 AVE RMSD 3.50
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.51055E+02 RMS 3.36
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.50603E+02 AVE RMSD 7.20
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY -1.50026E+02 RMS 6.85