0.45s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: devel Linux-ifort-MPI_no5D NEWCORR
(dell15)
on 2024-04-16 05:21:33
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-M-SAXS-homology/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "1L2Y_wham" "1L2Y_clust" "2"
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Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 625728224 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 4.87926E+00 AVE RMSD 3.28
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 5.00239E+00 RMS 3.22
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 5.50972E+00 AVE RMSD 3.73
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 5.85452E+00 RMS 3.93
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 5.58551E+00 AVE RMSD 4.72
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 5.94537E+00 RMS 4.54
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 5.78127E+00 AVE RMSD 2.24
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 6.36579E+00 RMS 2.19
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 6.34186E+00 AVE RMSD 4.09
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 6.61895E+00 RMS 3.96