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

[Szilárd Páll]

On Sat, May 24, 2014 at 9:39 PM, Que Pasa <quepasa41 at gmail.com> wrote:
> 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

I guess you meant "cutoff-scheme = Group". The Verlet scheme is the
one that supports GPU acceleration while the (traditionally default up
until v5.0) Group scheme does not.

Also note that in 5.0 nearly all features will be supported in the
Verlet scheme!

--
Szilárd

> 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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