3.33s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-06-17 04:07:29
Repository revision: 95cc80884174e2d4316e46f0fb50a061a1e20f76
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; 749079774 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 7.46206E+01 AVE RMSD 1.49
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.77491E+01 RMS 1.54
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.60947E+01 AVE RMSD 7.21
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.77627E+01 RMS 7.03
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.63373E+01 AVE RMSD 7.52
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.79124E+01 RMS 6.86
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.63814E+01 AVE RMSD 8.72
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.77911E+01 RMS 9.29
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.67703E+01 AVE RMSD 9.06
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.80174E+01 RMS 9.79