[gmx-users] Computational performance in version 2019-beta3.

Edjan Silva edjan.silva at esenfar.ufal.br
Mon Feb 18 16:26:16 CET 2019

Hello guys,

I performed a 100 ns simulation using GROMACS: gmx mdrun, version
2019-beta3. The performance of my computer was 4ns / day. In previous
versions, I performed similar simulations and obtained performace of 40 ns
/ day.

I would like to know if something has changed in gmx mdrun's input (version
2019-beta3), for better performance.

Simulation details:

B-DNA and small ligand.
solvent and added ions
Octahedral box 1.0 nm
simulation time: 100 ns - nsteps = 50000000 - dt = 0.02

Computer Details:

Memory: 31.3 GiB
Processor: intel Xeon (R) CPU E5-1650 v3 @ 3.50GHz x 12
Graphics: NVF1
Disk: 1 TB free

Kind regards,


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