[gmx-users] cutoff-sch​eme in CPU& GPU

[Szilárd Páll]

Yes. However, a larger nstlist can be often faster with GPUs (and at
high parallelization). mdrun will by default try to increase nstlist,
but only if the value set in the mdp is quite low, IIRC <20. Hence, if
you set nstlis=20 in the mdp, you won't get the automatic switching to
25 or 40 - settings which will often be faster.
--
Szilárd


On Sat, May 24, 2014 at 9:52 AM, Yorquant Wang <wangykoo at gmail.com> wrote:
> Hi, all
>
>     Recelly I am testing the speed of GMX4.6 on our new supercomputer.
> There are two parameters "cutoff-scheme " and "nstlist ".
>        for GPUs I uesd:
>            cutoff-scheme=Verlet
>            nstlist                  = 20
>        I found the speed is fast.
>
>   I have tested if I use "cutoff-scheme=Verlet" combined with
> "nstlist=20" for CPUs, the speed was pretty fast. Could I use the same
> parameter for CPUs?
>
> --
> Yukun Wang
> PhD candidate
> Institute of Natural Sciences && College of Life Science, Shanghai Jiao
> Tong University
> Cell phone: 13621806236.
> China Shanghai
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