{chem}[foss/2023a] LAMMPS v2Aug2023_update2 w/ kokkos CUDA 12.1.1

[jfgrimm]

(created using eb --new-pr)

[casparvl]

@boegelbot please test @ generoso

[boegelbot]

@casparvl: Request for testing this PR well received on login1

PR test command 'EB_PR=20184 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20184 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13170

Test results coming soon (I hope)...

- notification for comment with ID 2012975050 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).

[casparvl]

Test report by @casparvl
FAILED
Build succeeded for 7 out of 8 (1 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/8cf01b82009602dc71f1f088db6155d1 for a full test report.

[casparvl]

Ah, I see this runs an nvidia-smi command, so this will only work on an actual GPU node. I'll try to build it on one.

[casparvl]

Test report by @casparvl
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
gcn6.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz, 4 x NVIDIA NVIDIA A100-SXM4-40GB, 545.23.08, Python 3.6.8
See https://gist.github.com/casparvl/ad56090e163a178c2c1c970f5f0a2ae4 for a full test report.

[casparvl]

Ok, so that was not the issue. I'm puzzled, the only thing I see is:

== 2024-03-21 18:29:57,371 easyblock.py:288 INFO Init completed for application name LAMMPS version 2Aug2023_update2
== 2024-03-21 18:29:57,378 github.py:2206 INFO Successfully obtained GitHub token for user casparvl from keyring.
== 2024-03-21 18:29:58,141 filetools.py:526 INFO Command nvidia-smi found at /usr/bin/nvidia-smi
== 2024-03-21 18:29:58,141 run.py:247 INFO running cmd: nvidia-smi --query-gpu=gpu_name,driver_version --format=csv,noheader
== 2024-03-21 18:29:58,204 systemtools.py:642 INFO rocm-smi not found. Cannot detect AMD GPUs
== 2024-03-21 18:29:58,204 build_log.py:267 INFO Adding comment to easybuild-easyconfigs issue #20184: 'Test report by @casparvl
**FAILED**
Build succeeded for 0 out of 1 (1 easyconfigs in total)

Not sure what is failing here :\

[casparvl]

ah, running without --upload-test-report I get:

== Temporary log file in case of crash /scratch-nvme/1/casparl/ebtmpdir/eb-dez8yau0/easybuild-_5q_kjrw.log
== found valid index for /sw/noarch/RHEL8/2022/software/EasyBuild/4.9.0/easybuild/easyconfigs, so using it...
== resolving dependencies ...
== processing EasyBuild easyconfig /scratch-nvme/1/casparl/ebtmpdir/eb-dez8yau0/files_pr20184/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
ERROR: Traceback (most recent call last):
  File "/sw/noarch/RHEL8/2022/software/EasyBuild/4.9.0/lib/python3.6/site-packages/easybuild/main.py", line 135, in build_and_install_software
    (ec_res['success'], app_log, err) = build_and_install_one(ec, init_env)
  File "/sw/noarch/RHEL8/2022/software/EasyBuild/4.9.0/lib/python3.6/site-packages/easybuild/framework/easyblock.py", line 4225, in build_and_install_one
    app = app_class(ecdict['ec'])
  File "/sw/noarch/RHEL8/2022/software/EasyBuild/4.9.0/lib/python3.6/site-packages/easybuild/easyblocks/l/lammps.py", line 183, in __init__
    self.cur_version = translate_lammps_version(self.version)
  File "/sw/noarch/RHEL8/2022/software/EasyBuild/4.9.0/lib/python3.6/site-packages/easybuild/easyblocks/l/lammps.py", line 150, in translate_lammps_version
    raise ValueError("Version %s does not have 3 elements" % version)
ValueError: Version 2Aug2023_update2 does not have 3 elements

Do I need a newer EasyBlock for this?

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns2 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/8e57136abf21dd0a8cfee435133c490d for a full test report.

[casparvl]

Ah, looking at https://github.com/easybuilders/easybuild-easyblocks/pull/3036/files I guess I need that. I'll try.

[casparvl]

@boegelbot please test @ jsc-zen3

[boegelbot]

@casparvl: 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=20184 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20184 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 3831

Test results coming soon (I hope)...

- notification for comment with ID 2013243739 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]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.3, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/d11d34146185e4f688c4d6414a3b5076 for a full test report.

[casparvl]

Test report by @casparvl
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3036
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
gcn6.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz, 4 x NVIDIA NVIDIA A100-SXM4-40GB, 545.23.08, Python 3.6.8
See https://gist.github.com/casparvl/590d24b8b0a309c6f16fc6f6fe0d24a8 for a full test report.

[casparvl]

Lgtm!

[casparvl]

Going in, thanks @jfgrimm!