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

[Que Pasa]

Yes. You can. The entire program was built and was functional on CPUs well
before GPUs came into the picture. Due to the way calculations are
off-loaded to GPUs not all features available on CPUs are available in the
GPU implementation. "cutoff-scheme = Verlet" is one such example. For more
details please read http://www.gromacs.org/GPU_acceleration and the
relevant papers.

hth


On Sat, May 24, 2014 at 3:52 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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