Tuesday, November 05 2024 18:26:45
UNRES
2.29s
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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
77
indpdb= 0 pdbref= T
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
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
ishiftca= 1 ilastca= 76
ishiftca= 1 ilastca= 76
MAIN: nnt= 2 nct= 76
MAIN: nnt= 2 nct= 76
Calculating RMS i= 100
Calculating RMS i= 100
End of distance computation
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.
[dell15:142428] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:142428] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
THERE ARE 5 FAMILIES OF CONFORMATIONS
dfa_wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY -1.49683E+01 AVE RMSD 0.00
dfa_wham_T280K_0001.pdb:REMARK clustering ENERGY -1.49019E+01 RMS 0.00
dfa_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY -1.39573E+01 AVE RMSD 0.00
dfa_wham_T280K_0002.pdb:REMARK clustering ENERGY -1.30684E+01 RMS 0.00
dfa_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY -1.38702E+01 AVE RMSD 0.00
dfa_wham_T280K_0003.pdb:REMARK clustering ENERGY -1.26810E+01 RMS 0.00
dfa_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY -1.38697E+01 AVE RMSD 0.00
dfa_wham_T280K_0004.pdb:REMARK clustering ENERGY -1.28163E+01 RMS 0.00
dfa_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY -1.19533E+01 AVE RMSD 0.00
dfa_wham_T280K_0005.pdb:REMARK clustering ENERGY -1.18295E+01 RMS 0.00
