[gmx-users] cutoff-scheme in CPU& GPU
quepasa41 at gmail.com
Sat May 24 22:09:17 CEST 2014
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
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:
> 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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