Friday, November 01 2024 01:16:45
UNRES
0.64s
Show Command Line
Show Test Time Graph
Show Failing/Passing Graph
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
indpdb= 0 pdbref= T
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.
ns= 0
Leaving brigde read
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
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.
ns= 0
Leaving brigde read
NNT= 1 NCT= 22
MAIN: nnt= 2 nct= 21
Calculating RMS i= 100
Calculating RMS i= 200
Calculating RMS i= 100
End of distance computation
Calculating RMS i= 200
End of distance computation
Warning: ieee_invalid 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.
[dell15:48954] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:48954] 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 2.73664E+00 AVE RMSD 2.65
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering ENERGY 3.93699E+00 RMS 2.52
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 3.13706E+00 AVE RMSD 3.05
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering ENERGY 3.96389E+00 RMS 3.06
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 3.34677E+00 AVE RMSD 3.18
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering ENERGY 3.45960E+00 RMS 3.13
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 3.65858E+00 AVE RMSD 5.08
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering ENERGY 4.01502E+00 RMS 4.91
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 4.70146E+00 AVE RMSD 5.71
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering ENERGY 5.07308E+00 RMS 6.63
