1.24s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-05-20 04:08:20
Repository revision: 7cb2846e682af69c598f6b109dff15a8ea147a1f
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 7.08659E+01 AVE RMSD10.16
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.31983E+01 RMS 10.26
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.09507E+01 AVE RMSD 3.88
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.32011E+01 RMS 3.58
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.18557E+01 AVE RMSD 7.65
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.32472E+01 RMS 7.87
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.28089E+01 AVE RMSD 9.36
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.38756E+01 RMS 9.60
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.28605E+01 AVE RMSD 8.64
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.38842E+01 RMS 7.98