CDash : UNRES

1.99s

Test: UNRES_M_DOCK_cluster (Passed)
Build: devel Linux-ifort-MPI-5D-DFA NEWCORR (dell15) on 2020-04-09 23:12:06
Repository revision: fb796f6ccc7879c3ae3d07e87499aaa430469deb

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Test output

CTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 164775920 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   7.91076E+01 AVE RMSD 1.21
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.20634E+01 RMS    1.13
wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   7.95273E+01 AVE RMSD 1.46
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.20662E+01 RMS    1.44
wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   7.96687E+01 AVE RMSD 1.42
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.20670E+01 RMS    1.46
wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   7.99481E+01 AVE RMSD 1.20
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.20661E+01 RMS    1.21
wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   8.07317E+01 AVE RMSD 1.36
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.20692E+01 RMS    1.47