5.34s
Test: CLUSTER_WHAM_remd_dfa
(Passed)
Build: devel Linux-ifort-MPI-DFA E0LL2Y
(dell15)
on 2020-06-12 03:49:05
Repository revision: 373aa6f0a2f16a8dda57c0c8a42259d57303f6f9
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
wrong number of coordinates in xdr3dfcoor; 353406174 arg vs 152 in file********** 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 -9.17543E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -9.16925E+02 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -9.16058E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -9.15652E+02 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -9.15838E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -9.15402E+02 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -9.15770E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -9.15080E+02 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -9.15034E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -9.14437E+02 RMS 0.00