Tuesday, November 05 2024 07:37:11
UNRES
1.75s| Processors | [Graph]1 |
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CTEST_FULL_OUTPUT
indpdb= 0 pdbref= T
22
25 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 25
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
indpdb= 0 pdbref= T
22
25 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 25
Call Read_Bridge.
ns= 0
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
End of distance computation
Calculating RMS i= 500
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-mult 00000000004AE88B Unknown Unknown Unknown
cluster_wham-mult 00000000004AC6CF Unknown Unknown Unknown
cluster_wham-mult 00000000004A2B10 Unknown Unknown Unknown
cluster_wham-mult 0000000000467508 Unknown Unknown Unknown
cluster_wham-mult 0000000000404A22 Unknown Unknown Unknown
libc-2.31.so 00007FB74E96E083 __libc_start_main Unknown Unknown
cluster_wham-mult 000000000040492E Unknown Unknown Unknown
********** Program terminated normally.
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1528118 RUNNING AT dell15
= EXIT STATUS: 28
===================================================================================
THERE ARE 5 FAMILIES OF CONFORMATIONS
1L2Y_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 6.65920E-01 AVE RMSD 3.31
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 3.11774E+00 RMS 3.55
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.16768E-01 AVE RMSD 2.71
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 3.12937E+00 RMS 2.78
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 9.18238E-01 AVE RMSD 3.24
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 3.13170E+00 RMS 3.08
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 9.70183E-01 AVE RMSD 2.85
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 3.11765E+00 RMS 3.03
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 1.33482E+00 AVE RMSD 5.18
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 3.11953E+00 RMS 4.47
