CDash : UNRES

2.03s

Test: UNRES_M_DOCK_cluster (Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR (dell15) on 2020-06-16 03:51:05
Repository revision: c62681428a265ac97e154b843c5afa4a3d97e9e6

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Test output

CTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 9010526 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE    5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY   8.12584E+01 AVE RMSD 8.85
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.37877E+01 RMS    6.85
wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   8.12944E+01 AVE RMSD 1.32
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.37875E+01 RMS    1.24
wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   8.14801E+01 AVE RMSD 8.91
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.37892E+01 RMS    8.63
wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   8.15447E+01 AVE RMSD 8.79
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.37913E+01 RMS    9.13
wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   8.21616E+01 AVE RMSD10.03
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.38085E+01 RMS   10.51