Update LAMMPS easyblock: v2025 fix + extra tests #3894

lorisercole · 2025-08-20T14:55:30Z

A few improvements to the LAMMPS Easyblock.

Sanity checks & tests

fix to execute sanity-check Python run on LAMMPS v2025+.
- Requires mpi4py to be installed:
  {chem}[foss/2024a] LAMMPS v22Jul2025 w/ kokkos, kokkos CUDA 12.6.0 + unit tests easybuild-easyconfigs#23719
Add test runs for accelerator packages (KOKKOS, GPU, INTEL, OPENMP)
Run LAMMPS test runs on multiple cores (<=4) if possible
Enable LAMMPS unit tests (for version >= 29Aug2024_version2)
- Requires some easyconfig patches for 29Aug2024_version2
  {chem}[foss/2024a] LAMMPS v22Jul2025 w/ kokkos, kokkos CUDA 12.6.0 + unit tests easybuild-easyconfigs#23719

other fixes

Enable Kokkos serial backend build: Kokkos serial backend can be built next to the OpenMP/CUDA backend. This avoids performance-related warnings when using Kokkos with a single thread.
Code cleanup and minor bug fixes

Closes #3785
Supersedes #3789

The Python interface was updated in the latest LAMMPS release. `l.finalize()` causes a crash. We can safely remove it, assuming that `mpi4py` is used as dependency.

Add some example scripts to test running LAMMPS with accelerated styles: KOKKOS, GPU, INTEL, OPENMP See easybuilders#3785

Kokkos serial backend can also be built next to OpenMP/CUDA backend. This avoids performance-related warnings when using Kokkos with a single thread.

Co-authored-by: laraPPr <[email protected]> Closes easybuilders#3785 Supersedes easybuilders#3789

Requires: easybuilders/easybuild-easyblocks#3894

easybuild/easyblocks/l/lammps.py

If we build with `--module-only`, the `sanity_check_step` method does not have access to the `configopts` (or other variables) that were defined in `configure_step`. Hence there is no simple way to check if the INTEL package was installed.

laraPPr · 2025-11-14T15:58:55Z

@lorisercole is this pr #3789 now covered in this one because than I close mine?

lorisercole · 2025-11-17T09:57:33Z

@lorisercole is this pr #3789 now covered in this one because than I close mine?

Yes

laraPPr · 2025-11-17T10:04:59Z

Ok I'm gonna start testing this one.

Requires: easybuilders/easybuild-easyblocks#3894

lorisercole · 2025-11-17T17:08:16Z

Now it should be ready to work with easybuilders/easybuild-easyconfigs#23719

laraPPr · 2025-11-19T12:20:10Z

With the mace builds some are failing LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb its probably because it is build without openmp support. but I'm not sure.

…ns >= 29Aug2024_update2

lorisercole · 2025-11-19T17:11:50Z

With the mace builds some are failing LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb its probably because it is build without openmp support. but I'm not sure.

Not sure about the mace builds, I thought they were already broken. But I'll check if I can do something

laraPPr · 2025-11-19T17:44:56Z

It was not failing all of the tests but it was failing those new msst tests. I believe the report should be coming in the next hour.

laraPPr · 2025-11-21T14:41:37Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/laraPPr/ba316b797c362dbdac5e3b989882a10b)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4014.donphan.os - Linux RHEL 9.6 (Plow), x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), 1 x NVIDIA NVIDIA A2, 580.95.05, Python 3.11.3
See https://gist.github.com/laraPPr/433687a154089f9c86bc0575581df111 for a full test report.

laraPPr · 2025-11-21T16:51:45Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb (partial log available at https://gist.github.com/laraPPr/4779538707d5cc6c4fd8b47819cdebd5)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4014.donphan.os - Linux RHEL 9.6 (Plow), x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), 1 x NVIDIA NVIDIA A2, 580.95.05, Python 3.11.3
See https://gist.github.com/laraPPr/a714c6ddae8442a6a15be9280b3bb40d for a full test report.

laraPPr · 2025-11-21T16:56:40Z

For the CUDA builds the new tests that you added seem to have some problems.

laraPPr · 2025-11-24T09:41:29Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb (partial log available at https://gist.github.com/laraPPr/4a0a37158995325ecdd3fe94ab9b00ca)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4222.shinx.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/68d47d3e257572592c8d2aac89cdf7bf for a full test report.

laraPPr · 2025-11-24T10:00:44Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb (partial log available at https://gist.github.com/laraPPr/f4451fee73d3b7a74cd8035e3ee6ea52)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
node4222.shinx.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/88d986c484c9792a17bfd58c54a0da33 for a full test report.

lorisercole · 2025-11-24T14:27:49Z

For versions >= 29Aug2024 you must include the updated easyconfigs: easybuilders/easybuild-easyconfigs#23719
Tests need PyYAML and mpi4py to work. (Perhaps you should run these builds from that PR, with the --include-easyblocks-from-pr=3894 option.

For older versions, I've just added a condition, so that we won't need to update all these old easyconfigs.

laraPPr · 2025-11-24T17:31:30Z

Ok great. I will tests more tomorrow.

laraPPr · 2025-11-26T12:08:02Z

Test report by @laraPPr

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4244.shinx.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/1f245cbd7c8d32feb5b943d05a2a329e for a full test report.

laraPPr · 2025-11-26T14:45:36Z

easybuilders/easybuild-easyconfigs#23719 (comment)

…asyblocks into update/lammps

laraPPr

lgtm

laraPPr · 2025-11-26T16:45:41Z

@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"

laraPPr · 2025-11-26T16:47:43Z

@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"

boegelbot · 2025-11-26T16:53:10Z

@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=3894 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" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3894 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8920

Test results coming soon (I hope)...

- notification for comment with ID 3582219535 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-11-26T17:56:50Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-23Jun2022-foss-2021a-kokkos.eb
SUCCESS LAMMPS-23Jun2022-foss-2021b-kokkos.eb
SUCCESS LAMMPS-23Jun2022-foss-2022a-kokkos.eb

Build succeeded for 4 out of 4 (total: 1 hour 3 mins 21 secs) (4 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/2e6c02d62182eaffef020a97f40f3664 for a full test report.

laraPPr · 2025-11-26T18:46:45Z

@lorisercole Can you help me test this easyconfig, 2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb. The sanity check has been stuck on this test for over an hour and I'm testing on two different systems.

 >> running command 'cd /tmp/eb-z8aput5f/tmpiscdmvrr && mpirun -n 4 python -c 'from lammps import lammps; l=lammps();

l.file("/data/gent/vo/000/gvo00002/vsc46128/easybuild/RHEL9/cascadelake-ampere-ib/software/LAMMPS/2Aug2023_update2-fos

s-2023a-kokkos-CUDA-12.1.1/examples/colloid/in.colloid"); l.finalize() if l else None'' ...

laraPPr · 2025-11-27T10:58:30Z

@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"

boegelbot · 2025-11-27T11:13:12Z

@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=3894 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" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3894 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8939

Test results coming soon (I hope)...

- notification for comment with ID 3585245302 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

laraPPr · 2025-11-27T12:03:13Z

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-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb

Build succeeded for 3 out of 3 (3 easyconfigs in total)
node4303.litleo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/laraPPr/03033ec4fc733f69a2c2bc84c34adab2 for a full test report.

boegelbot · 2025-11-27T14:24:08Z

Test report by @boegelbot

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
FAIL (build issue) LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb (partial log available at https://gist.github.com/boegelbot/fc41583d346ea67d8fc9efd4c628abfa)
FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/boegelbot/1bf2471ecd8f368c3327280e2c20674b)
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/9a8698062fff9bb5d44a39825be33dcd)
FAIL (build issue) LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb (partial log available at https://gist.github.com/boegelbot/64eca910673a05f77f4fec5fb5c479b6)

Build succeeded for 2 out of 6 (total: 3 hours 10 mins 29 secs) (5 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 580.95.05, Python 3.9.21
See https://gist.github.com/boegelbot/a71471f7faa03e4b103eac1f5d00175e for a full test report.

laraPPr · 2025-11-27T14:47:43Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb"

The mace build should not fail on the GPU sanity check so let's try again. The other two I'm gonna leave as is since is missing NCCL-2.10.3-GCCcore-11.2.0-CUDA-11.4.1.eb and 2021 will be archived soon.

boegelbot · 2025-11-27T14:53:09Z

@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=3894 EB_ARGS="LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3894 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8944

Test results coming soon (I hope)...

- notification for comment with ID 3586267849 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-11-27T16:03:45Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/boegelbot/da0c71863d699e2a53468b70d2d5a635)

Build succeeded for 0 out of 1 (total: 1 hour 10 mins 18 secs) (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 580.95.05, Python 3.9.21
See https://gist.github.com/boegelbot/e7f0f130de80fe9de148f36b9452aae2 for a full test report.

lorisercole · 2025-11-27T17:12:22Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/boegelbot/da0c71863d699e2a53468b70d2d5a635)

Build succeeded for 0 out of 1 (total: 1 hour 10 mins 18 secs) (1 easyconfigs in total) jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 580.95.05, Python 3.9.21 See https://gist.github.com/boegelbot/e7f0f130de80fe9de148f36b9452aae2 for a full test report.

This error with the mace build is an RPATH sanity check error. I'm not sure why it has not been seen before, but it is due to a wrong behavior by the compiler wrapper. I have an easy fix that I'm going to push to the easyconfig repo:
easybuilders/easybuild-easyconfigs@bd05836

Requested changes were addressed

laraPPr · 2025-11-28T10:51:22Z

OK thanks Loris than I think this one is ready to merge

laraPPr · 2025-11-28T10:51:32Z

Going in, thanks @lorisercole!

lorisercole added 4 commits August 20, 2025 15:06

Update Python test script to work with LAMMPS 2025+

811ecb0

The Python interface was updated in the latest LAMMPS release. `l.finalize()` causes a crash. We can safely remove it, assuming that `mpi4py` is used as dependency.

Add accelerator-specific tests

57204fb

Add some example scripts to test running LAMMPS with accelerated styles: KOKKOS, GPU, INTEL, OPENMP See easybuilders#3785

Run LAMMPS tests on multiple cores, if possible

294d28e

Fix small bug when running --dump-env-script

3e28f44

lorisercole mentioned this pull request Aug 20, 2025

{chem}[foss/2024a] LAMMPS v22Jul2025 w/ kokkos, kokkos CUDA 12.6.0 + unit tests easybuilders/easybuild-easyconfigs#23719

Open

1 task

lorisercole added 2 commits August 21, 2025 11:28

Enable Kokkos serial backend

217e21d

Kokkos serial backend can also be built next to OpenMP/CUDA backend. This avoids performance-related warnings when using Kokkos with a single thread.

Enable unit tests

a947538

Co-authored-by: laraPPr <[email protected]> Closes easybuilders#3785 Supersedes easybuilders#3789

lorisercole added a commit to lorisercole/easybuild-easyconfigs that referenced this pull request Aug 25, 2025

Enable testing in latest lammps builds

9c24257

Requires: easybuilders/easybuild-easyblocks#3894

Reorder & clean lammps easyblock

e164235

lorisercole force-pushed the update/lammps branch from 60923b4 to e164235 Compare August 25, 2025 14:23

boegel added the update label Aug 27, 2025

boegel added this to the release after 5.1.2 (5.2.0?) milestone Aug 27, 2025

lorisercole marked this pull request as ready for review August 28, 2025 09:12

lorisercole added a commit to lorisercole/easybuild-easyconfigs that referenced this pull request Aug 28, 2025

Enable testing in latest lammps builds

8d8f2e0

Requires: easybuilders/easybuild-easyblocks#3894

ocaisa previously requested changes Sep 26, 2025

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easybuild/easyblocks/l/lammps.py Outdated Show resolved Hide resolved

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lorisercole added 2 commits October 1, 2025 19:11

Run GPU tests only if GPU is available

ce92b7c

Fix sanity test for INTEL optional pkg

26caca1

If we build with `--module-only`, the `sanity_check_step` method does not have access to the `configopts` (or other variables) that were defined in `configure_step`. Hence there is no simple way to check if the INTEL package was installed.

lorisercole force-pushed the update/lammps branch from 729d0b0 to 26caca1 Compare October 3, 2025 15:37

laraPPr mentioned this pull request Nov 17, 2025

add option to run unittests of LAMMPS #3789

Closed

Merge branch 'develop' into update/lammps

3ed6af3

lorisercole added a commit to lorisercole/easybuild-easyconfigs that referenced this pull request Nov 17, 2025

Enable testing in latest lammps builds

a4d9a05

Requires: easybuilders/easybuild-easyblocks#3894

Avoid test error if INTEL pkg is not installed

6b29d7f

Read LAMMPS versions with "_update" suffix, activate tests for versio…

e543d51

…ns >= 29Aug2024_update2

lorisercole force-pushed the update/lammps branch from d80c84d to e543d51 Compare November 19, 2025 17:05

Run INTEL sanity check only for LAMMPS>=29Aug2024

930c640

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

60af21b

…asyblocks into update/lammps

laraPPr approved these changes Nov 26, 2025

View reviewed changes

laraPPr merged commit 433d723 into easybuilders:develop Nov 28, 2025
22 checks passed

Update LAMMPS easyblock: v2025 fix + extra tests #3894

Update LAMMPS easyblock: v2025 fix + extra tests #3894

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Sanity checks & tests

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Overview of tested easyconfigs (in order)

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laraPPr commented Nov 27, 2025

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boegelbot commented Nov 27, 2025

Uh oh!

boegelbot commented Nov 27, 2025

Overview of tested easyconfigs (in order)

Uh oh!

lorisercole commented Aug 20, 2025 •

edited

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laraPPr commented Nov 19, 2025 •

edited

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lorisercole commented Nov 27, 2025 •

edited

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