             :-) GROMACS - gmx mdrun, 2019.6 (double precision) (-:

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GROMACS:      gmx mdrun, version 2019.6 (double precision)
Executable:   /home/yingyuan/software/gromacs/2019.6/impi/bin/gmx_d
Data prefix:  /home/yingyuan/software/gromacs/2019.6/impi
Working dir:  /local_scratch/381482
Command line:
  gmx_d mdrun -ntmpi 32 -table CYCP

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 32 MPI threads


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

starting mdrun 'Cyclopentane'
2200000 steps,   1100.0 ps.

Writing final coordinates.


Dynamic load balancing report:
 DLB got disabled because it was unsuitable to use.
 Average load imbalance: 10.7%.
 The balanceable part of the MD step is 79%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 8.4%.

NOTE: 8.4 % 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.

               Core t (s)   Wall t (s)        (%)
       Time:   323439.626    10107.490     3200.0
                         2h48:27
                 (ns/day)    (hour/ns)
Performance:        9.403        2.552

GROMACS reminds you: "I Don't Want to Calm Down" (Throwing Muses)

