enhance LAMMPS easyblock to use `FFT_KOKKOS` configure option by lorisercole · Pull Request #3784 · easybuilders/easybuild-easyblocks

lorisercole · 2025-06-17T12:21:38Z

From version 29Aug2024 it is possible to specify the FFT library used in Kokkos by the Cmake setting FFT_KOKKOS.

LAMMPS is shipped with the internal KISS FFT library, which is selected by default.
However, for CUDA builds, messages appear at runtime advising the user to use cuFFT for better performance.
For CPU-only builds, it is also advised to use FFTW or MKL, if available.

From v `29Aug2024` it is possible to specify the FFT library used in Kokkos by the Cmake setting `FFT_KOKKOS`. LAMMPS is shipped with the internal KISS FFT library, which is selected by default. However, for CUDA builds, messages appear at runtime advising the user to use `cuFFT` for better performance. For CPU-only builds, it is also advised to use FFTW or MKL, if available.

boegel · 2025-07-02T14:36:04Z

This should be thoroughly tested to make sure we don't run into surprises...

@laraPPr Are you up for taking a look at this?

laraPPr · 2025-07-02T15:06:47Z

Yes I'll tackle this

easybuild/easyblocks/l/lammps.py

laraPPr · 2025-07-03T05:20:18Z

@lorisercole would you mind if I snuck this one as well in your pr? https://github.com/laraPPr/easybuild-easyblocks/blob/a23b7f654efc76f6afa72ff215fc0984ea165128/easybuild/easyblocks/l/lammps.py#L363-L366

easybuild/easyblocks/l/lammps.py

lorisercole · 2025-07-07T08:51:57Z

@lorisercole would you mind if I snuck this one as well in your pr? https://github.com/laraPPr/easybuild-easyblocks/blob/a23b7f654efc76f6afa72ff215fc0984ea165128/easybuild/easyblocks/l/lammps.py#L363-L366

Sure, feel free to push it!

Signed-off-by: laraPPr <lara.peeters@ugent.be>

laraPPr · 2025-07-09T12:03:47Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-29Aug2024-foss-2023b-kokkos.eb
SUCCESS archspec-0.2.5-GCCcore-12.3.0.eb
SUCCESS archspec-0.2.5-GCCcore-13.3.0.eb
SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb
SUCCESS Voro++-0.4.6-GCCcore-13.3.0.eb
SUCCESS ffnvcodec-12.2.72.0.eb
SUCCESS kim-api-2.4.1-GCC-13.3.0.eb
SUCCESS x264-20240513-GCCcore-13.3.0.eb
SUCCESS PLUMED-2.9.3-foss-2024a.eb
SUCCESS SDL2-2.30.6-GCCcore-13.3.0.eb
SUCCESS Yasm-1.3.0-GCCcore-13.3.0.eb
SUCCESS x265-3.6-GCCcore-13.3.0.eb
SUCCESS FFmpeg-7.0.2-GCCcore-13.3.0.eb
SUCCESS MDI-1.4.26-gompi-2024a.eb
SUCCESS ScaFaCoS-1.0.4-foss-2024a.eb
SUCCESS re2c-3.1-GCCcore-13.3.0.eb
SUCCESS assimp-5.4.3-GCCcore-13.3.0.eb
SUCCESS DBus-1.15.8-GCCcore-13.3.0.eb
SUCCESS NSPR-4.35-GCCcore-13.3.0.eb
SUCCESS NSS-3.104-GCCcore-13.3.0.eb
FAIL (build issue) Qt6-6.7.2-GCCcore-13.3.0.eb (partial log available at https://gist.github.com/laraPPr/61fa2c25d4b7d807e42694c687ae5fce)
FAIL (build issue) VTK-9.3.1-foss-2024a.eb (partial log available at https://gist.github.com/laraPPr/43cef140840366be6f87c726af392d0c)
FAIL (build issue) LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb (partial log available at https://gist.github.com/laraPPr/35d51055421d0bd84afc5b7a7faf0cb9)

Build succeeded for 21 out of 24 (4 easyconfigs in total)
node4210.shinx.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.18
See https://gist.github.com/laraPPr/9e6be7caf2e9d3ab0ab26a3f7c628c11 for a full test report.

lorisercole · 2025-07-09T13:17:50Z

Hi @laraPPr, I actually have a greater update about using Kokkos that I'd like to include in this PR.

I discovered that with the KOKKOS_ARCH_{processor_arch} flag, Kokkos' CMake will add the correspondent -march and -mtune flags to the compilation line. Generally, these will override the -march=native flag that is added by EasyBuild, and I don't think it's the behavior we desire. Note that these flags will be used in compiling most of LAMMPS' C++ files, and not only for the Kokkos-related modules.
In principle this shouldn't cause big issues, but I've seen some weird warnings while trying to write an easyconfig for LAMMPS with the intel toolchain (that I'll publish soon).

Since version 2Aug2023, LAMMPS/KOKKOS supports the KOKKOS_ARCH_NATIVE flag, that will use -march=native as expected. I'm suggesting to switch to this by default, without the need for more complex interventions.

This reverts commit 00f237b. It is not needed as Easybuild's wrappers already take care or using the correct rpath-ing flags. LAMMPS Cmake option is not useful and does not work properly.

lorisercole · 2025-08-11T13:52:32Z

I finished testing this PR, now I'm done.
I reverted commit 00f237b: the flag -DLAMMPS_INSTALL_RPATH=ON does not actually change the build/link behavior. It only causes this flag to be added to the link command:
-Wl,-rpath,:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
so it does not seem to work properly.
Anyway, Easybuild's RPATH wrappers already take care of adding the correct rpath-ing flags. With easybuilders/easybuild-framework#4970 they will also work correctly for Intel compilers.

easybuild/easyblocks/l/lammps.py

laraPPr · 2025-08-14T09:32:25Z

@boegelbot please test @ jsc-zen3 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-23Jun2022-foss-2021a-kokkos.eb LAMMPS-23Jun2022-foss-2021b-kokkos.eb LAMMPS-23Jun2022-foss-2022a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb"

boegelbot · 2025-08-14T09:33:09Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3784 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-23Jun2022-foss-2021a-kokkos.eb LAMMPS-23Jun2022-foss-2021b-kokkos.eb LAMMPS-23Jun2022-foss-2022a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3784 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7589

Test results coming soon (I hope)...

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laraPPr · 2025-08-14T11:42:22Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-29Aug2024-foss-2023b-kokkos.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb
FAIL (build issue) LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb (partial log available at https://gist.github.com/laraPPr/6a1b70b9bd4cef7e3881d4439f7cb04c)

Build succeeded for 3 out of 4 (4 easyconfigs in total)
node3520.doduo.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.18
See https://gist.github.com/laraPPr/2e043567582869b8749b23685a6a5705 for a full test report.

laraPPr · 2025-08-14T11:44:49Z

LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb failed because of missing dependencies. restarted it now but should be ok

boegelbot · 2025-08-14T12:33:43Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-23Jun2022-foss-2022a-kokkos.eb
SUCCESS LAMMPS-29Aug2024-foss-2023b-kokkos.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb
SUCCESS kim-api-2.2.1-GCC-10.3.0.eb
SUCCESS kim-api-2.3.0-GCC-11.2.0.eb
SUCCESS archspec-0.2.5-GCCcore-13.3.0.eb
SUCCESS ScaFaCoS-1.0.1-foss-2021a.eb
SUCCESS VTK-9.1.0-foss-2021b.eb
SUCCESS kim-api-2.4.1-GCC-13.3.0.eb
SUCCESS LAMMPS-23Jun2022-foss-2021a-kokkos.eb
SUCCESS LAMMPS-23Jun2022-foss-2021b-kokkos.eb
SUCCESS MDI-1.4.26-gompi-2024a.eb
SUCCESS ScaFaCoS-1.0.4-foss-2024a.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

Build succeeded for 15 out of 15 (7 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/be886e514e366498920f293795c7da03 for a full test report.

laraPPr · 2025-08-14T13:17:41Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb"

boegelbot · 2025-08-14T13:33:09Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3784 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3784 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7594

Test results coming soon (I hope)...

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boegelbot · 2025-08-14T18:52:18Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
FAIL (build issue) LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb (partial log available at https://gist.github.com/boegelbot/2961f2da44492db906b6b0bb6c981a58)
FAIL (build issue) LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb (partial log available at https://gist.github.com/boegelbot/d91da60e3772a11d1c70ccff45935487)
FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/boegelbot/ffe84334c3d1c18c1783c6ddf882d6ab)
SUCCESS LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
FAIL (build issue) NCCL-2.10.3-GCCcore-11.2.0-CUDA-11.4.1.eb (partial log available at https://gist.github.com/boegelbot/71ae120a02c96859fdb759c5f149a180)
FAIL (build issue) LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb (partial log available at https://gist.github.com/boegelbot/f076a74bbf89540f7bf562af5885aea7)

Build succeeded for 3 out of 8 (7 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/6c643a77c35fd1134e615e157b3cfa72 for a full test report.

laraPPr · 2025-08-18T11:31:22Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS VTK-9.3.1-foss-2024a.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

Build succeeded for 2 out of 2 (1 easyconfigs in total)
node3514.doduo.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.18
See https://gist.github.com/laraPPr/12958a7ad1a243cfd2e698a83c03c7ce for a full test report.

laraPPr · 2025-08-18T11:33:39Z

CPU builds seem ok but the CUDA builds ran in all kinds of trouble. Am now looking at LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

lorisercole · 2025-08-18T11:43:22Z

I wonder, do these testing nodes have CUDA drivers installed? Do you normally use them to build CUDA software?

laraPPr · 2025-08-18T12:50:35Z

Yes it was build on the test system at JSC (jsc-zen3-a100) where we test all GPU builds. So it should be.

laraPPr · 2025-08-18T13:17:13Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4007.donphan.os - Linux RHEL 9.4 (Plow), x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), 1 x NVIDIA NVIDIA A2, 570.133.20, Python 3.11.3
See https://gist.github.com/laraPPr/5989ec2c610b11517e72a459b38816f7 for a full test report.

Thyre · 2025-08-18T19:02:01Z

The boegelbot results look weird. jsczen3c2.int.jsc-zen3.fz-juelich.de is not the GPU node.
That should be jsczen3g1.int.jsc-zen3.fz-juelich.de.

See e.g.: easybuilders/easybuild-easyconfigs#23653 (comment)

I think you managed to find a bug here.

laraPPr · 2025-08-19T07:25:57Z

I'm gonna ignore the failure of LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb this uses the nvcc-wrapper so is failing with missing RPATH as well. Perhaps this will also be solved by easybuilders/easybuild-framework#4981 but I don't think we should delay this pr on that one.

laraPPr · 2025-08-19T07:42:48Z

Ok let me retrigger this one to see if it submits to the right system
@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb"

Thyre · 2025-08-19T07:45:20Z

Ok let me retrigger this one to see if it submits to the right system boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb"

I've pinged Kenneth and Sebastian on this yesterday evening.
Looks like the script boegelbot uses for the EasyBlock repo is missing the GPU stuff. Tests from the EasyConfig repo are correct.

This requires a small change in the shell script used for it.

boegelbot · 2025-08-19T07:53:09Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3784 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3784 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7707

Test results coming soon (I hope)...

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laraPPr · 2025-08-19T08:27:37Z

Ok will test on our clusters in Gent in the mean time

boegelbot · 2025-08-19T08:55:34Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb (partial log available at https://gist.github.com/boegelbot/16fa0644ede92f83dc8e6561bfa85835)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/d2603e2bbdc87ad8b0b4131c82b5415b for a full test report.

laraPPr · 2025-08-19T13:49:59Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
SUCCESS LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
node3904.accelgor.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 7413 24-Core Processor, 1 x NVIDIA NVIDIA A100-SXM4-80GB, 570.133.20, Python 3.9.18
See https://gist.github.com/laraPPr/0ff2de22772ed52f991ca80d348e5294 for a full test report.

laraPPr · 2025-08-19T16:06:35Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
SUCCESS LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4303.litleo.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 570.133.20, Python 3.9.18
See https://gist.github.com/laraPPr/66ea0ee53ee44abd489d7dfa684eb1fa for a full test report.

laraPPr · 2025-08-20T12:47:03Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3303.joltik.os - Linux RHEL 9.4 (Plow), x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz (cascadelake), 1 x NVIDIA Tesla V100-SXM2-32GB, 570.133.20, Python 3.11.3
See https://gist.github.com/laraPPr/bb50ccc46dbc919b0a12c31efab4e709 for a full test report.

laraPPr

lgtm

laraPPr · 2025-08-20T12:55:40Z

Going in, thanks @lorisercole!

Thyre · 2025-08-20T16:27:18Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb"

boegelbot · 2025-08-20T16:33:09Z

@Thyre: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3784 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3784 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7735

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
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boegelbot · 2025-08-20T17:35:23Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb (partial log available at https://gist.github.com/boegelbot/6dc1f4097f826fa58f5f8f0d6d96b224)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/d6572f40acb38362aaa3e2e0e16894d3 for a full test report.

lorisercole added 2 commits June 17, 2025 14:17

Kokkos CPU mapping: add Skylake

e626370

boegel added the enhancement label Jul 2, 2025

boegel added this to the release after 5.1.1 milestone Jul 2, 2025

boegel changed the title ~~LAMMPS: select best performing FFT lib~~ enhance LAMMPS easyblock to select best performing FFT lib Jul 2, 2025

boegel changed the title ~~enhance LAMMPS easyblock to select best performing FFT lib~~ enhance LAMMPS easyblock to select best performing FFT library Jul 2, 2025

laraPPr requested changes Jul 2, 2025

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laraPPr reviewed Jul 3, 2025

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address comment: SKL kokkos cpu mapping is version dependent

dfa7e03

laraPPr and others added 2 commits July 8, 2025 10:50

add configuration option for RPATH to LAMMPS

00f237b

Signed-off-by: laraPPr <lara.peeters@ugent.be>

Merge branch 'develop' into fix/lammps-kokkos-fft

46982ab

Add default NATIVE Kokkos CPU arch + refactor code

92e1db0

Fix sneaky bug

b916ecd

lorisercole changed the title ~~enhance LAMMPS easyblock to select best performing FFT library~~ enhance LAMMPS easyblock Jul 9, 2025

lorisercole added 2 commits August 11, 2025 15:43

Update links + enable INTEL pkg when using native proc arch

b2fb5a8

Revert "add configuration option for RPATH to LAMMPS"

8bd0299

This reverts commit 00f237b. It is not needed as Easybuild's wrappers already take care or using the correct rpath-ing flags. LAMMPS Cmake option is not useful and does not work properly.

lorisercole mentioned this pull request Aug 12, 2025

{chem}[iomkl/2023b] LAMMPS v29Aug2024_update2 w/ kokkos easybuilders/easybuild-easyconfigs#23655

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laraPPr reviewed Aug 14, 2025

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laraPPr reviewed Aug 14, 2025

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laraPPr reviewed Aug 14, 2025

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Merge branch 'develop' into fix/lammps-kokkos-fft

83a29a1

Update KOKKOS map according to 2025 stable release updates

81b0145

Thyre mentioned this pull request Aug 19, 2025

Add missing GPU & container opt to jsc-zen3 EasyBlock tests boegel/boegelbot#43

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laraPPr approved these changes Aug 20, 2025

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laraPPr merged commit 2c400f0 into easybuilders:develop Aug 20, 2025
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boegel changed the title ~~enhance LAMMPS easyblock~~ enhance LAMMPS easyblock to use FFT_KOKKOS configure option Sep 25, 2025

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