Friday, November 01 2024 08:26:28
UNRES
3.91s| Processors | [Graph]1 |
|---|
Show Command Line
Show Test Time Graph
Show Failing/Passing Graph
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
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
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
********** Program terminated normally.
Calculating RMS i= 100
End of distance computation
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
cluster_wham_ifor 00000000004AB2DB Unknown Unknown Unknown
cluster_wham_ifor 00000000004A911F Unknown Unknown Unknown
cluster_wham_ifor 000000000045F062 Unknown Unknown Unknown
cluster_wham_ifor 0000000000404A22 Unknown Unknown Unknown
libc-2.31.so 00007FE42A82A083 __libc_start_main Unknown Unknown
cluster_wham_ifor 000000000040492E Unknown Unknown Unknown
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 44458 RUNNING AT dell15
= EXIT STATUS: 28
===================================================================================
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
