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Re: [lammps-users] The results from GPU and MPI LAMMPS were very different.
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Re: [lammps-users] The results from GPU and MPI LAMMPS were very different.

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 27 Sep 2017 09:27:18 -0400

On Tue, Sep 26, 2017 at 10:48 PM, shijy@...516...
<shijy@...516...> wrote:
> Hi all LAMMPS users,
> I'm using LAMMPS (11Aug17) to simulate the interaction between dislocation
> and helium bubbles. I have perfomed the same case by both GPU (double
> precision)  and MPI versions of LAMMPS using the same input script and same
> cluster. But I got totally different reults for the stress-strain
> relationship. The stress-strain data for both GPU and MPI was attached. By
> the way, I also found that the difference is dependent on the
> characteristics of helium bubbles. When the content of helium atoms in
> helium bubbles is low, the difference is small. Conversely, the result is
> very different.
> PS: After I checked the mail list, I found the double precision calculation
> is very useful to remedy the difference between GPU and MPI in some case.
> But in my case, I already used the double precission to compile the GPU
> version, it still didn't work.
> Thanks so much for all your comments and advice.

without knowing how your system is set up, what potentials you are
using, and a simple way to reproduce (some of) your results, there is
little that can be done and no meaningful advice been given.


> ________________________________
> Best wish for you!
> Daniel Shi
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites,!
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.