Execution Time1.13s

Test: CLUSTER_WHAM_M_remd (Passed)
Build: devel Linux-ifort-MPI-DFA_no5D E0LL2Y (dell15) on 2024-04-16 05:12:29
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef


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Test output
CTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 878578432 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