            :-) GROMACS - mdrun_mpi_d, 2019.6 (double precision) (-:

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GROMACS:      mdrun_mpi_d, version 2019.6 (double precision)
Executable:   /home/rjweldon/Software/Gromacs/in_progress/AMD/96_core/2019.6/bin/mdrun_mpi_d
Data prefix:  /home/rjweldon/Software/Gromacs/in_progress/AMD/96_core/2019.6
Working dir:  /local_scratch/130755
Command line:
  mdrun_mpi_d -npme 6 -table tabpot/table -tableb tabpot/table_b0.xvg

Reading file topol.tpr, VERSION 2019.6 (double precision)
Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.

Using 24 MPI processes


Non-default thread affinity set probably by the OpenMP library,
disabling internal thread affinity

NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be
removed in a future release when 'verlet' supports all interaction forms.


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 1 in tabpot/table_HW_MW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential


WARNING: For the 2000 non-zero entries for table 0 in tabpot/table_OW_OW.xvg the forces deviate on average 200% from minus the numerical derivative of the potential

starting mdrun 'Cyclohexene'
2000000 steps,   1000.0 ps.

Writing final coordinates.


Dynamic load balancing report:
 DLB got disabled because it was unsuitable to use.
 Average load imbalance: 15.6%.
 The balanceable part of the MD step is 62%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 9.7%.
 Average PME mesh/force load: 0.346
 Part of the total run time spent waiting due to PP/PME imbalance: 9.3 %

NOTE: 9.7 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You might want to use dynamic load balancing (option -dlb.)
      You can also consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.
NOTE: 9.3 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


               Core t (s)   Wall t (s)        (%)
       Time:    21041.960      876.749     2400.0
                 (ns/day)    (hour/ns)
Performance:       98.546        0.244

GROMACS reminds you: "Any one who considers arithmetical methods of producing random digits is, of course, in a state of sin." (John von Neumann)

