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Re: [lammps-users] Running ADP potentials on GPU
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Re: [lammps-users] Running ADP potentials on GPU


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 4 Nov 2017 03:25:10 -0400



On Fri, Oct 20, 2017 at 6:58 AM, ioannis.papadimitriou <ioannis.papadimitriou@...7182...> wrote:
Dear LAMMPS users

We have been studying Al-Cu alloys for a while now, using ADP potentials, but we would like to take advantage of the GPU implentation of LAMMPS. Unfortunately, there is no GPU version this type of interatomic potentials. From what I can understand, we need to add somehow the angular-dependent terms to the existing terms of an eam. Has anybody done this before, or knows how to do it? Any advice or help would be much appreciated.

​there is a very limited number of contributors to the GPU package. since nobody has responded, i would assume, that nobody is interested. the way to proceed with an implementation is usually to take the files for the style that is the closest match with the new pair style to implement on the GPU and then do a 3-way compare between the existing CPU versions and the GPU version and then try to figure out the changes required to convert your "template" to implementing the ADP style. if you are lucky, very little expertise of GPU computing is going to be required, but mostly common sense and the ability to read and understand source code written by others.

axel.​

 

Thanks for your time.

Regards
Ioannis Papadimitriou

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Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.