Tuesday, November 05 2024 09:28:06
UNRES
1.65s| Processors | [Graph]1 |
|---|
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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= 100
Calculating RMS i= 200
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 300
Calculating RMS i= 400
Calculating RMS i= 400
Calculating RMS i= 500
Calculating RMS i= 500
End of distance computation
End of distance computation
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 80, file "Unknown"
Image PC Routine Line Source
cluster_wham_ifor 00000000004AB2DB Unknown Unknown Unknown
cluster_wham_ifor 00000000004A911F Unknown Unknown Unknown
cluster_wham_ifor 000000000048FE11 Unknown Unknown Unknown
cluster_wham_ifor 000000000046036A Unknown Unknown Unknown
cluster_wham_ifor 0000000000404A22 Unknown Unknown Unknown
libc-2.31.so 00007FB0A0D1D083 __libc_start_main Unknown Unknown
cluster_wham_ifor 000000000040492E Unknown Unknown Unknown
********** Program terminated normally.
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 888344 RUNNING AT dell15
= EXIT STATUS: 28
===================================================================================
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
