1.65s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-05-01 04:47:54
Repository revision: c8f1285550b0dbec11ec40fe6caab6f400bf21d2
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 7.72374E+01 AVE RMSD 8.96
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96916E+01 RMS 9.35
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.74636E+01 AVE RMSD 9.01
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96934E+01 RMS 9.24
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.78861E+01 AVE RMSD 7.30
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.97478E+01 RMS 7.14
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.80180E+01 AVE RMSD10.30
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.96969E+01 RMS 10.53
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.84269E+01 AVE RMSD 7.68
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 7.98094E+01 RMS 7.81