ADP potential and possibility of using GPU acceleration

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1

Dear all,

From the programming view, what would be the difficulties one should handle if GPU package to be used for ADP potential?

Thank you very much for your opinions.

Yi Wang

2

Dear all,

From the programming view, what would be the difficulties one should handle
if GPU package to be used for ADP potential?

that entirely depends on your programming abilities. you need to add
support for the adp style to the lib/gpu folder and the GPU package.

axel.

3

Thanks, Axel.

I understand that…
I notice the potential model is not currently GPU accelerated, so I should do the work if I want to use it.
But would there be some clue about this specific potential model? or some general advice?
Anything is appreciated.

(my previous mail was wrongly selected to send to you personally, sorry to Dr. Axel)

Yi Wang

On 3/18/2018 02:29，Axel Kohlmeyer<akohlmey@…24…> wrote：

4

Thanks, Axel.

I understand that...
I notice the potential model is not currently GPU accelerated, so I should
do the work if I want to use it.
But would there be some clue about this specific potential model? or some
general advice?

i can only give some common sense advice like: read and understand the source
and: find a GPU pair style that is most similar in the CPU
implementation and use that as a starting point.

axel.

5

Could also write a Kokkos version in C++, and then Kokkos library can map it to use CUDA so it can run on GPUs.

Stan