CDash : UNRES

1.11s
Test: UNRES_M_DOCK_cluster (Passed)
Build: homology Linux-gfortan-MPI E0LL2Y (dell15) on 2024-11-02 03:25:06
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Test output
CTEST_FULL_OUTPUT
 indpdb=           0  pdbref= F
          49
  10   6   6  16  12   1   1  18  14  12   1  12   3  12  11   5  18   9   8   1
  16  12  25  25  14  12   5  18   9   1  10  20   9   5   2  16   2   5  18   6
   9   1  20  14  10   3  14  12  25
 Call Read_Bridge.
 ns=           0
 NNT=           1  NCT=          49
 MAIN: nnt=           1  nct=          48
 indpdb=           0  pdbref= F
          49
  10   6   6  16  12   1   1  18  14  12   1  12   3  12  11   5  18   9   8   1
  16  12  25  25  14  12   5  18   9   1  10  20   9   5   2  16   2   5  18   6
   9   1  20  14  10   3  14  12  25
 Call Read_Bridge.
 ns=           0
 NNT=           1  NCT=          49
 MAIN: nnt=           1  nct=          48
 Calculating RMS i=         100
 Calculating RMS i=         100
 Calculating RMS i=         200
 Calculating RMS i=         200
 Calculating RMS i=         300
End of distance computation
 Calculating RMS i=         300
End of distance computation
At line 47 of file /tmp/cdash/homology/source/source/cluster/wham/src-M/wrtclust.f (unit = 80, file = '.distance')
Fortran runtime error: File cannot be deleted

Error termination. Backtrace:
#0  0x7f02c9c3bd4a
#1  0x7f02c9c3c859
#2  0x7f02c9c3d53f
#3  0x7f02c9e709b9
#4  0x56338cd87df3
#5  0x56338cd5651e
#6  0x56338cd1053e
#7  0x7f02c98b5082
#8  0x56338cd1056d
#9  0xffffffffffffffff
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL
STOP ********** Program terminated normally.

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 852587 RUNNING AT dell15
=   EXIT STATUS: 2
===================================================================================
THERE ARE    5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER    1 FREE ENERGY   6.12582E-01 AVE RMSD 9.42
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock      ENERGY     2.31058E+00 RMS    9.61
wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   7.47636E-01 AVE RMSD 8.50
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock      ENERGY     2.51720E+00 RMS    8.70
wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   9.21553E-01 AVE RMSD 7.90
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock      ENERGY     2.86872E+00 RMS    8.02
wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   1.22381E+00 AVE RMSD 8.89
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock      ENERGY     2.85017E+00 RMS    8.81
wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   1.30894E+00 AVE RMSD 8.22
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock      ENERGY     2.60690E+00 RMS    8.32