Execution Time0.58s

Test: CLUSTER_WHAM_M_remd (Passed)
Build: Linux-pgi-MPI E0LL2Y (dell15) on 2024-04-16 04:15:51
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6


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Test output
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.

The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.

  Local host: dell15
--------------------------------------------------------------------------
 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=          100
 Calculating RMS i=          200
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.
[dell15:183430] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[dell15:183430] 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   2.82417E+00 AVE RMSD 2.85
1L2Y_wham_T280K_0001.pdb:REMARK 1L2Y clustering      ENERGY     4.01680E+00 RMS    3.06
1L2Y_wham_T280K_0002.pdb:REMARK CLUSTER    2 FREE ENERGY   2.90671E+00 AVE RMSD 2.84
1L2Y_wham_T280K_0002.pdb:REMARK 1L2Y clustering      ENERGY     3.41173E+00 RMS    3.13
1L2Y_wham_T280K_0003.pdb:REMARK CLUSTER    3 FREE ENERGY   3.74178E+00 AVE RMSD 5.10
1L2Y_wham_T280K_0003.pdb:REMARK 1L2Y clustering      ENERGY     4.14193E+00 RMS    4.91
1L2Y_wham_T280K_0004.pdb:REMARK CLUSTER    4 FREE ENERGY   4.39532E+00 AVE RMSD 2.95
1L2Y_wham_T280K_0004.pdb:REMARK 1L2Y clustering      ENERGY     5.21552E+00 RMS    2.91
1L2Y_wham_T280K_0005.pdb:REMARK CLUSTER    5 FREE ENERGY   4.52293E+00 AVE RMSD 4.82
1L2Y_wham_T280K_0005.pdb:REMARK 1L2Y clustering      ENERGY     5.22072E+00 RMS    6.63