1.03s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: devel Linux-ifort-MPI E0LL2Y
(dell15)
on 2020-03-15 19:35:09
Repository revision: b6e44584752243911a717a94aa770b3c1f52f3b8
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-M-SAXS-homology/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "2"
Show Test Time Graph
Show Failing/Passing Graph
Test outputCTEST_FULL_OUTPUT
JESTEM
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wrong number of coordinates in xdr3dfcoor; 606120672 arg vs 42 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.65172E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.19893E+00 RMS 3.55
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.50097E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.18888E+00 RMS 2.78
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.39950E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.18712E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.34792E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.19872E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.98278E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.19821E+00 RMS 4.47