1.11s
Test: CLUSTER_WHAM_M_remd
(Passed)
Build: devel Linux-ifort-MPI E0LL2Y
(dell15)
on 2020-03-21 22:22:55
Repository revision: 3a6c6a2663a9647269e63106ffa3b9dc9a437027
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/cluster/wham/src-M-SAXS-homology/cluster_wham_mpi_E0LL2Y.sh" "1L2Y_clust" "2"
Show Test Time Graph
Show Failing/Passing Graph
Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 604588768 arg vs 42 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -3.65540E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY -1.20358E+00 RMS 3.55
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -3.50455E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY -1.19195E+00 RMS 2.78
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -3.40308E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY -1.18961E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -3.35113E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY -1.20366E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -2.98650E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY -1.20178E+00 RMS 4.47