Skip to content

Conversation

@xwuupb
Copy link

@xwuupb xwuupb commented Mar 16, 2023

No description provided.

@boegel boegel added this to the 4.x milestone Mar 28, 2023
@boegel boegel requested a review from ocaisa March 28, 2023 19:48
Copy link
Member

@ocaisa ocaisa left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I made some tiny changes to make both the GPU package and Kokkos package branches consistent

@xwuupb
Copy link
Author

xwuupb commented Mar 30, 2023

thanks @ocaisa !
I will also PR the LAMMPS easyconfig files for the GPU package later, because currently only the KOKKOS-* variants are available for LAMMPS easyconfig files and my preliminary benchmarks show that the GPU-CUDA build provides much higher performance than the KOKKOS-* variants.

@ocaisa
Copy link
Member

ocaisa commented Mar 30, 2023

We did a good few studies when preparing http://www.hpc-carpentry.org/tuning_lammps/ and found the only major differences to be when the GPU package uses single precision (IIRC). I agree the other variants should be added, as which is better I believe depends on your use case (and Kokkos should improve the more recent the LAMMPS version).

Thanks for the PR, and for agreeing to create the easyconfig PRs!

@ocaisa ocaisa merged commit 6ea9854 into easybuilders:develop Mar 30, 2023
@boegel boegel modified the milestones: 4.x, next release (4.7.2?) Apr 12, 2023
@boegel boegel changed the title inform users that gpu package (instead of kokkos) is used for LAMMPS inform users that GPU package (instead of Kokkos) is used for LAMMPS Apr 12, 2023
@boegel boegel changed the title inform users that GPU package (instead of Kokkos) is used for LAMMPS print message to inform that GPU package (instead of Kokkos) is used for LAMMPS Apr 12, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Projects

None yet

Development

Successfully merging this pull request may close these issues.

4 participants