3.85s
Test: CLUSTER_WHAM_remd_dfa
(Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR
(dell15)
on 2020-06-14 04:00:43
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; 353077662 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 -5.27237E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -5.25449E+02 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -5.27201E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -5.25448E+02 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -5.27199E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -5.25446E+02 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -5.27195E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -5.25447E+02 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -5.26973E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -5.25446E+02 RMS 0.00