1.98s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-DFA_no5D NEWCORR
(dell15)
on 2020-06-03 04:55:01
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; 879774432 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 8.43340E+01 AVE RMSD 9.67
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.70633E+01 RMS 10.16
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.44743E+01 AVE RMSD 1.85
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.70636E+01 RMS 2.34
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.45951E+01 AVE RMSD 7.58
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.70642E+01 RMS 6.75
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.52380E+01 AVE RMSD 8.03
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.70677E+01 RMS 7.31
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.58419E+01 AVE RMSD 8.92
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.72390E+01 RMS 8.57