1.92s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-06-03 04:09:24
Repository revision: 14d7a0ae98facb625af26b66febcdc79e15f1e6a
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; 353087774 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 7.82397E+01 AVE RMSD 9.77
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11172E+01 RMS 9.05
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.86136E+01 AVE RMSD 2.07
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11184E+01 RMS 1.22
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 7.89250E+01 AVE RMSD 3.22
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11193E+01 RMS 3.00
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 7.93237E+01 AVE RMSD 5.96
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11224E+01 RMS 4.13
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 7.96097E+01 AVE RMSD 7.52
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.11233E+01 RMS 7.56