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Add support for single precision (FP32) and mixed precision to KOKKOS…#4608

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akohlmey merged 93 commits into
lammps:developfrom
stanmoore1:kk_fp32
Aug 28, 2025
Merged

Add support for single precision (FP32) and mixed precision to KOKKOS…#4608
akohlmey merged 93 commits into
lammps:developfrom
stanmoore1:kk_fp32

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@stanmoore1

@stanmoore1 stanmoore1 commented May 29, 2025

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… package

Summary

Add support for single precision (FP32) and mixed precision to KOKKOS package

Related Issue(s)

Closes #4056.

Author(s)

Stan Moore (SNL). Helpful macros for view types in KOKKOS/kokkos_type.h contributed by Mitch Murphy (@alphataubio).

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Yes

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@stanmoore1

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A few more changes are coming to make "legacy" vs "kokkos" view types more explicit.

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Regression tests pass with double precision and both layouts. Most tests pass with single precision (a few are unstable but that is expected). @akohlmey this is ready to merge from my POV.

@stanmoore1 stanmoore1 assigned akohlmey and unassigned stanmoore1 Aug 27, 2025
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stanmoore1 requested a review from ndtrung81 August 27, 2025 21:49
@akohlmey

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@akohlmey this is ready to merge from my POV.

@stanmoore1
Do you want me to merge this first or #4700 first?

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This first, #4700 second. I'm currently testing #4700 now. Thanks.

@akohlmey
akohlmey dismissed alphataubio’s stale review August 28, 2025 00:48

This review is outdated and the issues addressed where necessary

@akohlmey
akohlmey merged commit 01dea3e into lammps:develop Aug 28, 2025
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@github-project-automation github-project-automation Bot moved this from In Progress to Done in LAMMPS Pull Requests Aug 28, 2025
RichardZJM added a commit to RichardZJM/lammps-mtp-kokkos that referenced this pull request Nov 21, 2025
Clarified version requirements for LAMMPS installation. A new release of LAMMPS (lammps/lammps#4608) has introduced support for FP32 and mixed precision, and requires minor modifications to this codebase to support.
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[Feature Request] Mixed Precision GPU Reaxff/Kokkos Package

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