1.23s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: devel Linux-ifort-MPI E0LL2Y
(dell15)
on 2023-05-29 03:48:32
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-HCD-5D/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "1L2Y_wham" "1L2Y_clust" "2"
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Test outputCTEST_FULL_OUTPUT
********** Program terminated normally.
********** Program terminated normally.
JESTEM
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.63351E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.18055E+00 RMS 2.81
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.49023E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.17937E+00 RMS 2.35
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.39328E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.17917E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.33458E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.17823E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.95461E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.17076E+00 RMS 4.94
