3.98s
Test: CLUSTER_WHAM_remd_dfa
(Passed)
Build: devel Linux-ifort-MPI-DFA E0LL2Y
(dell15)
on 2020-03-17 09:54:57
Repository revision: 8de2817af79fa38d85b7b867b87c228b0f5c62d9
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-M-SAXS-homology/dfa/cluster_wham_mpi_E0LL2Y_dfa.sh" "dfa_clust" "2"
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Test outputCTEST_FULL_OUTPUT
JESTEM
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ishiftca= 1 ilastca= 76
init_dfa_vars finished!
ishiftca= 1 ilastca= 76
init_dfa_vars finished!
read_dfa_info finished!
read_dfa_info finished!
wrong number of coordinates in xdr3dfcoor; 867543904 arg vs 152 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.21733E+01 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -3.16941E+01 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.13165E+01 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -3.03686E+01 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.01764E+01 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -2.99287E+01 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -2.98835E+01 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -2.95208E+01 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.93040E+01 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -2.91593E+01 RMS 0.00