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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: Xiaoyu Wang <xwang181@...5818...>
Date: Wed, 20 Sep 2017 14:06:29 -0500

Hi Axel,

1. I am thinking that some styles are not supported by GPU so I put intel package as an alternative.
2. I tried to remove the /gpu suffixes but left the package gpu command in the input. It worked.

My question is:
Do I need to specify /gpu after I put gpu package in the script or just let the program decide it should use gpu or not. The same question also comes for the k_space command. Do I need to put pppm/gpu and package gpu together or just state once?

Thanks

> On Sep 20, 2017, at 1:53 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
> 
> 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.