3.63s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI NEWCORR
(dell15)
on 2020-05-01 03:50:44
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 8.89419E+01 AVE RMSD 9.28
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 9.15652E+01 RMS 9.51
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.90472E+01 AVE RMSD 8.76
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 9.15621E+01 RMS 9.20
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.90633E+01 AVE RMSD 7.22
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 9.15649E+01 RMS 5.12
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.94081E+01 AVE RMSD 9.44
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 9.15644E+01 RMS 9.15
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.98266E+01 AVE RMSD 9.83
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 9.16020E+01 RMS 9.78