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Re: [lammps-users] Using pair style hybrid with GPU
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Re: [lammps-users] Using pair style hybrid with GPU


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 20 Sep 2017 14:53:15 -0400

On Wed, Sep 20, 2017 at 2:44 PM, Xiaoyu Wang <xwang181@...5818...> wrote:
> Dear all,
>
> I tried to use GPU package with pair style hybrid. Some of them are using
> buck/coul/long/gpu and some of them are using lj/cut/coul/long/gpu. But I
> received the error:
>
> ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid.cpp:393)
>
> Then I tried to use intel and gpu package together, but it seems that intel
> does not support pair_style hybrid either. So can some one recommend me the
> best way to accelerate my script or what kind of packages should I build and
> how to write the script to use both GPU and CPU.
>
> I will appreciate your help. Thanks!
>
> This is what I wrote in my script regarding the acceleration part.

two comments/questions:

1: why do you request the intel package, when you are not using any
/intel styles?
2: does your input work without the package commands and the /gpu suffixes?

axel.

>
> package gpu 1 neigh no
> package intel 18
> pair_style hybrid buck/coul/long/gpu 12.0 lj/cut/coul/long/gpu 12.0
> pair_coeff      1       1       lj/cut/coul/long/gpu    0.5000  3.40
> pair_coeff      2       2       lj/cut/coul/long/gpu    0.3000  2.40
> pair_coeff      3       3       buck/coul/long/gpu      31532.571
> 0.2899  0
>
> Shaw
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.