1.42s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-05-27 04:14:32
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 7.09514E+01 AVE RMSD10.13
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.29947E+01 RMS 9.76
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.09716E+01 AVE RMSD 3.91
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.29950E+01 RMS 3.20
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.15519E+01 AVE RMSD 7.91
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.30151E+01 RMS 9.81
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.26976E+01 AVE RMSD 8.69
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.36469E+01 RMS 7.98
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.29388E+01 AVE RMSD 9.35
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.38781E+01 RMS 9.72