Execution Time0.55s

Test: CLUSTER_WHAM_M_remd (Passed)
Build: Linux-pgi-MPI E0LL2Y (dell15) on 2017-11-21 04:06:35
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6


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Test output
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
           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
 NNT=            1  NCT=           22
 MAIN: nnt=            2  nct=           21
 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
 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.
[dell15:48972] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:48972] 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