CDash : UNRES

3.59s
Test: CLUSTER_WHAM_remd_dfa (Passed)
Build: homology Linux-gfortan-MPI E0LL2Y (dell15) on 2024-10-29 03:25:05
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Test output
CTEST_FULL_OUTPUT
 indpdb=           0  pdbref= T
          77
  21  18  10  20  12  14  10  13  12   6   5  15  14  12   6  13   6  19  15  11
  12  20  18  18   6  12   6  16  20  13  11  10  15   3   6   6   3  16  18  11
   5  10  16   6   8  17  10  17   6  18   9   7  19  16   5  11  12  16   2  13
  14   9   5   6  18  10  10   8   6  16  18  19  10  14  20  19  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          77
 indpdb=           0  pdbref= T
          77
  21  18  10  20  12  14  10  13  12   6   5  15  14  12   6  13   6  19  15  11
  12  20  18  18   6  12   6  16  20  13  11  10  15   3   6   6   3  16  18  11
   5  10  16   6   8  17  10  17   6  18   9   7  19  16   5  11  12  16   2  13
  14   9   5   6  18  10  10   8   6  16  18  19  10  14  20  19  21
 Call Read_Bridge.
 Leaving brigde read
 NNT=           1  NCT=          77
 ishiftca=           1 ilastca=          76
 ishiftca=           1 ilastca=          76
 MAIN: nnt=           2  nct=          76
 MAIN: nnt=           2  nct=          76
 Calculating RMS i=         100
End of distance computation
 Calculating RMS i=         100
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.
At line 337 of file /tmp/cdash/homology/source/source/cluster/wham/src/main_clust.F (unit = 16, file = './dfa_clust000.xbin')
Fortran runtime error: File cannot be deleted

Error termination. Backtrace:
#0  0x7fb11baa7d4a
#1  0x7fb11baa8859
#2  0x7fb11baa953f
#3  0x7fb11bcdc9b9
#4  0x55f69b574d5c
#5  0x55f69b5394de
#6  0x7fb11b721082
#7  0x55f69b53950d
#8  0xffffffffffffffff

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 1530 RUNNING AT dell15
=   EXIT STATUS: 2
===================================================================================
THERE ARE    5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY  -3.91034E+01 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering           ENERGY    -3.73430E+01 RMS   0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY  -3.86642E+01 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering           ENERGY    -3.72574E+01 RMS   0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY  -3.86248E+01 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering           ENERGY    -3.69596E+01 RMS   0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY  -3.77482E+01 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering           ENERGY    -3.69029E+01 RMS   0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY  -3.75963E+01 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering           ENERGY    -3.69696E+01 RMS   0.00