Reax/C with OMP?

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1

Dear all,

Maybe I have missed this in the manual and within the group archive, but can I combine User-Reax/C with User-OMP? Or to ask more precisely: Does the User-OMP package support pair_style reax/c?

Best regards,
Andreas

2

Dear all,

Maybe I have missed this in the manual and within the group archive, but can I combine User-Reax/C with User-OMP? Or to ask more precisely: Does the User-OMP package support pair_style reax/c?

No.

Axel.

3

Not yet, but a publication has been submitted and a release of ReaxFF + OpenMP is on its way.

Ray

4

Not yet, but a publication has been submitted and a release of ReaxFF +
OpenMP is on its way.

but as of today, nobody has contacted me about integrating such a
feature into USER-OMP. thus it would have to be independent or it
would have to be adapted to pending changes to USER-OMP, facilitated
by recent changes in the LAMMPS core code.

axel.

5

Am I correct that USER-CUDA does not support USER-REAXC either?

Andreas

On Mon, Nov 2, 2015 at 11:08 AM, Ray Shan <[email protected]...> wrote:
> Not yet, but a publication has been submitted and a release of ReaxFF +
> OpenMP is on its way.

but as of today, nobody has contacted me about integrating such a
feature into USER-OMP. thus it would have to be independent or it
would have to be adapted to pending changes to USER-OMP, facilitated
by recent changes in the LAMMPS core code.

axel.

>
> Ray
>
>
> On Monday, November 2, 2015, Axel Kohlmeyer <[email protected]> wrote:
>>
>>
>> On Nov 2, 2015 10:28, "Andreas Funk Dr." <[email protected]...>
>> wrote:
>> >
>> > Dear all,
>> >
>> > Maybe I have missed this in the manual and within the group archive, but
>> > can I combine User-Reax/C with User-OMP? Or to ask more precisely: Does the
>> > User-OMP package support pair_style reax/c?
>>
>> No.
>>
>> Axel.
>>
>> >
>> > Best regards,
>> > Andreas
>> >
>> > ------------------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > lammps-users mailing list
>> > [email protected]
>> > https://lists.sourceforge.net/lists/listinfo/lammps-users
>> >

6

Yes, you are correct. None of the accelerated styles support ReaxFF, but the new Kokkos package will.

Ray