CDash : UNRES

0.43s
Test: CLUSTER_WHAM_remd (Passed)
Build: homology Linux-gfortan-MPI E0LL2Y (m10) on 2024-11-03 03:27:07
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Test output
CTEST_FULL_OUTPUT
 indpdb=           0  pdbref= T
          22
  21  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          22
 MAIN: nnt=           2  nct=          21
 indpdb=           0  pdbref= T
          22
  21  14   5   8   4  13   7   5  19  16  10  10  20  12  12  10  18  20  20  20
  12  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          22
 MAIN: nnt=           2  nct=          21
 Calculating RMS i=         100
 Calculating RMS i=         200
 Calculating RMS i=         300
 Calculating RMS i=         100
 Calculating RMS i=         400
 Calculating RMS i=         200
 Calculating RMS i=         300
 Calculating RMS i=         400
 Calculating RMS i=         500
End of distance computation
 Calculating RMS i=         500
End of distance computation
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL
STOP ********** Program terminated normally.
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL
STOP ********** Program terminated normally.
THERE ARE    5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -3.63351E+00 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering      ENERGY    -1.18055E+00 RMS   2.81
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -3.49023E+00 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering      ENERGY    -1.17937E+00 RMS   2.35
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -3.39328E+00 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering      ENERGY    -1.17917E+00 RMS   3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -3.33458E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering      ENERGY    -1.17823E+00 RMS   3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -2.95486E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering      ENERGY    -1.17082E+00 RMS   4.94