CDash : UNRES

2.01s

Test: UNRES_M_DOCK_cluster (Passed)
Build: devel Linux-ifort-MPI-DFA NEWCORR (dell15) on 2020-04-10 04:27:35
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   8.07363E+01 AVE RMSD 1.39
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.36533E+01 RMS    1.16
wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   8.10211E+01 AVE RMSD 1.40
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.36557E+01 RMS    1.29
wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   8.10617E+01 AVE RMSD 1.17
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.36557E+01 RMS    1.00
wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   8.26752E+01 AVE RMSD 2.57
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.36721E+01 RMS    2.88
wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   8.27848E+01 AVE RMSD 1.77
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock      ENERGY     8.40307E+01 RMS    1.65