Execution Time5.15s

Test: CLUSTER_WHAM_remd_dfa (Passed)
Build: devel Linux-gfortan-MPI-DFA E0LL2Y (dell15) on 2024-04-05 03:46:13
Repository revision: 3d79e89922e83ded1dd9fe7689d30b45567bd6ef


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Test output
CTEST_FULL_OUTPUT
 JESTEM
 ishiftca=           1 ilastca=          76
 init_dfa_vars finished!
 ishiftca=           1 ilastca=          76
 init_dfa_vars finished!
 read_dfa_info finished!
 T         105           8
 T         105          10
 T         105          12
 T         105          13
 T         105          16
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 T         105          67
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 T         105          78
 T         105          79
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 T         105         163
 T         105           1
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 T         105          11
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 T         105          21
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 T         105          35
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 T         105          48
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 T         105          57
 T         105          63
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 T         105          76
 T         105          77
 T         105          96
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 T         105         135
 T         105         149
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 T         105          45
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 T         105          61
 T         105          81
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 T         105         105
 T         105         115
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 T         105         124
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 T         105         136
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 T         105         162
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 T         105         166
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
 T         105         167
 T         105           7
 T         105          17
 T         105          27
 T         105          56
 T         105          59
 T         105          72
 T         105          80
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 T         105          92
 T         105          93
 T         105         103
 T         105         123
 T         105         133
 T         105         134
 T         105         160
 T         105          33
 T         105          65
 T         105          71
 T         105         102
 T         105         164
THERE ARE    5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -8.97822E+02 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering           ENERGY    -8.95671E+02 RMS    0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -8.97512E+02 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering           ENERGY    -8.95715E+02 RMS    0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -8.97021E+02 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering           ENERGY    -8.95605E+02 RMS    0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -8.96936E+02 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering           ENERGY    -8.95673E+02 RMS    0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -8.96287E+02 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering           ENERGY    -8.95635E+02 RMS    0.00