5.52s
Test: CLUSTER_WHAM_remd_dfa
(Passed)
Build: devel Linux-ifort-MPI-DFA E0LL2Y
(dell15)
on 2023-05-29 04:06:32
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-HCD-5D/dfa/cluster_wham_mpi_E0LL2Y.sh" "dfa_clust" "dfa_wham" "dfa_clust" "2"
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Test outputCTEST_FULL_OUTPUT
********** Program terminated normally.
********** Program terminated normally.
JESTEM
ishiftca= 1 ilastca= 76
init_dfa_vars finished!
ishiftca= 1 ilastca= 76
init_dfa_vars finished!
read_dfa_info finished!
THERE ARE 5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -8.97822E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -8.95671E+02 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -8.97512E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -8.95715E+02 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -8.97021E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -8.95605E+02 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -8.96936E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -8.95673E+02 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -8.96287E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -8.95635E+02 RMS 0.00
