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Re: [lammps-users] use kokkos in lammps library
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Re: [lammps-users] use kokkos in lammps library


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 11 Jul 2017 08:43:48 -0400

On Tue, Jul 11, 2017 at 3:12 AM, Duan, Zhiyao <zhiyao.duan@...6975...> wrote:
> Dear all,
>
> I wonder if kokkos is compatible with  lammps library mode?

there are no provisions for KOKKOS in the library interface. so for as
long as you are doing operations, that are compatible with normal
input scripts, it should function like a regular LAMMPS executable.
however, if you are modifying data directly, that needs to be managed
special with KOKKOS, then it is not likely to work.

> I tried to extract energy and forces using lammps_extract_variable, but all returned values are 0.
> The code works well in non-kokkos mode.

there is no special treatment of variables by KOKKOS and no KOKKOS
related operations in the lammps_extract_variable() function, so
reading of variables should work as well with the library interface
(or not) as in a standalone executable.

axel.

> Any ideas? Thank you in advance.
>
> Zhiyao
>
>
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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.