Execution Time0.84s

Test: CLUSTER_WHAM_remd (Passed)
Build: homology Linux-pgi-MPI E0LL2Y (dell15) on 2020-03-06 04:27:02
Repository revision: 86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65


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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
 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