[gmx-users] GPU efficiency

[Mark Abraham]

Hi,

You need to use the hidden -fasterthanamber mdrun benchmarking option! ;-)
Comparing GROMACS with AMBER on the same hardware is always unfair to one
of them, because we use the CPU heavily and they do not. Otherwise we can't
comment until we've seen log files shared e.g. on a file sharing service.
List won't take attachments.

Mark

On Sun, 24 Jan 2016 07:47 Albert <mailmd2011 at gmail.com> wrote:

> Dear all:
>
> I just noticed that GROMACS GPU efficiency seems to be slower than other
> software these days. Three years ago, it is the fastest one comparing
> with other tools for MD simulation.
>
> Recently I tested an all-atom system with amber FF, ~5'5000 atoms, NPT
> ensemble, vdw & electrostatic cutoff=10 A:
>
> 1x GTX 780 Ti
> Gromacs-5.0.7: 30 ns/day
> Amber-14: 44 ns/day
> Desmond-2015v4: 90 ns/day
>
> 2x GTX 780Ti
> Gromacs-5.0.7:  55 ns/day
> Amber-14:  75 ns/day
> Desmond-2015v4: NA (not support multiple GPU running)
>
> I am just wondering why?
>
> regards
>
> Albert
>
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