Tuesday, November 05 2024 18:29:25
UNRES
0.84s
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CTEST_FULL_OUTPUT
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The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
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indpdb= 0 pdbref= T
indpdb= 0 pdbref= T
22
22
21 14 5 8 4 13 7 5 19 16 10 10 20 12 12 10 18 20 20 20
12 21
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
Call Read_Bridge.
Leaving brigde read
NNT= 1 NCT= 22
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
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_denorm is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_inexact is signaling
********** Program terminated normally.
[dell15:142410] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:142410] 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 -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
