Monday, November 04 2024 22:19:40
UNRES
0.80s
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CTEST_FULL_OUTPUT
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WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.
The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.
Local host: dell15
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indpdb= 0 pdbref= T
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
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= 200
Calculating RMS i= 300
Calculating RMS i= 100
Calculating RMS i= 400
Calculating RMS i= 500
End of distance computation
Calculating RMS i= 200
Calculating RMS i= 300
Calculating RMS i= 400
Calculating RMS i= 500
End of distance computation
Warning: ieee_invalid is signaling
Warning: ieee_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
[dell15:167687] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[dell15:167687] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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
