3.93s
Test: CLUSTER_WHAM_remd_dfa
(Passed)
Build: devel Linux-ifort-MPI-DFA_no5D E0LL2Y
(dell15)
on 2024-02-16 04:56:20
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-M-SAXS-homology/dfa/cluster_wham_mpi_E0LL2Y.sh" "dfa_clust" "dfa_wham" "dfa_clust" "2"
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Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 897743712 arg vs 152 in file********** Program terminated normally.
********** Program terminated normally.
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 -8.98593E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -8.96420E+02 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -8.98250E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -8.96419E+02 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -8.97790E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -8.96369E+02 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -8.97700E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -8.96415E+02 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -8.97050E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -8.96388E+02 RMS 0.00