2.14s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR
(dell15)
on 2020-03-29 05:05:39
Repository revision: b3efc8d5acc9051f49c246721f0d1f78dde46d01
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; -561669408 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 1.23455E+02 AVE RMSD 1.36
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.26734E+02 RMS 1.25
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 1.24776E+02 AVE RMSD 1.22
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.26736E+02 RMS 1.03
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 1.25546E+02 AVE RMSD 3.59
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.26915E+02 RMS 3.69
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 1.25590E+02 AVE RMSD 2.42
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.26773E+02 RMS 2.05
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 1.25947E+02 AVE RMSD 3.15
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 1.26811E+02 RMS 3.28