Friday, November 01 2024 12:28:56
UNRES
1.10s| Processors | [Graph]1 |
|---|
Show Command Line
Show Test Time Graph
Show Failing/Passing Graph
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
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
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 0x7f1b23f1bd4a
#1 0x7f1b23f1c859
#2 0x7f1b23f1d53f
#3 0x7f1b241509b9
#4 0x56439117cdf3
#5 0x56439114b51e
#6 0x56439110553e
#7 0x7f1b23b95082
#8 0x56439110556d
#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 3774982 RUNNING AT dell15
= EXIT STATUS: 2
===================================================================================
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 6.08750E-01 AVE RMSD 9.42
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.30675E+00 RMS 9.61
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 7.43804E-01 AVE RMSD 8.50
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.51336E+00 RMS 8.70
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 9.17722E-01 AVE RMSD 7.90
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.86489E+00 RMS 8.02
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 1.25554E+00 AVE RMSD 8.87
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.84634E+00 RMS 8.81
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 1.30511E+00 AVE RMSD 8.22
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.60307E+00 RMS 8.32
