2.66s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR
(dell15)
on 2020-05-23 03:52:55
Repository revision: 79fd686e9d9aaa23e4fda802ee16379470e961d3
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 7.60813E+01 AVE RMSD 9.38
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.86152E+01 RMS 8.26
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.62459E+01 AVE RMSD 4.27
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.86165E+01 RMS 3.92
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.65405E+01 AVE RMSD10.40
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.85635E+01 RMS 10.31
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.66911E+01 AVE RMSD 8.94
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.86419E+01 RMS 9.39
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.67869E+01 AVE RMSD 8.13
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.86464E+01 RMS 8.98