2.08s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI_no5D NEWCORR
(dell15)
on 2020-06-11 04:33:37
Repository revision: 373aa6f0a2f16a8dda57c0c8a42259d57303f6f9
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; 607021760 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 7.98111E+01 AVE RMSD 1.75
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.25687E+01 RMS 1.68
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.01917E+01 AVE RMSD 4.54
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.25695E+01 RMS 4.24
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.02108E+01 AVE RMSD 8.90
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.25701E+01 RMS 8.77
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.05925E+01 AVE RMSD 9.64
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.25782E+01 RMS 10.85
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.10552E+01 AVE RMSD 7.43
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.26233E+01 RMS 6.68