Skip to content

Update LAMMPS pre-configure hook to disable SIMD for ARM + CUDA#87

Merged
ocaisa merged 20 commits intoEESSI:mainfrom
laraPPr:LAMMPS_hook
Sep 26, 2025
Merged

Update LAMMPS pre-configure hook to disable SIMD for ARM + CUDA#87
ocaisa merged 20 commits intoEESSI:mainfrom
laraPPr:LAMMPS_hook

Conversation

@laraPPr
Copy link
Copy Markdown
Collaborator

@laraPPr laraPPr commented Sep 23, 2025

No description provided.

@laraPPr
Copy link
Copy Markdown
Collaborator Author

laraPPr commented Sep 23, 2025

testing new hook in #88

@laraPPr
fix python syntax
22db16b 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@boegel
Copy link
Copy Markdown
Contributor

boegel commented Sep 23, 2025

testing new hook in #88

I guess you're doing this to try and avoid that the PR is merged with easystack file included?

For future cases: I think it's better to temporarily add an easystack in this PR, test, then remove and rebuild to only get tarball for updated hooks?

@laraPPr
Copy link
Copy Markdown
Collaborator Author

laraPPr commented Sep 23, 2025

Yes I like to be carefull. I have still have not made a proposal for the policy on how we will handle this. It is somewhere on my todo.

@laraPPr
fix variable in eb_hooks
821a181 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
Merge branch 'main' into LAMMPS_hook
a0dfa48
@boegel boegel changed the title Upadate LAMMPS pre-configure hook to disable SIMD for ARM + CUDA Update LAMMPS pre-configure hook to disable SIMD for ARM + CUDA Sep 24, 2025
@laraPPr
newer archspec is used so need to set kokkos_arch for nvidia grace
ba2b4c1 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
fix LAMMPS pre-configure hook
a6452f8 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
fix style
9bd9e9a 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
fall back to ARMV7 for LAMMPS build with CUDA
d935d9c 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
fall back to ARMV7 for all LAMMPS build with CUDA on ARM
6563669 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
Try to set NATIVE instead of ARMV7
838f363 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
use older instructions of generic to turn of simd
a31d4aa 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
resolve failed configuration generic
a119733 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
Copy link
Copy Markdown
Collaborator Author

laraPPr commented Sep 25, 2025

Will need to be build into the easyblock because of how the block handles generic builds.

@laraPPr laraPPr closed this Sep 25, 2025
@laraPPr
Try native instead of ARMV70
6d14576 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
go back to ARMV70
c2911b8 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr laraPPr reopened this Sep 25, 2025
@laraPPr laraPPr added ready-to-deploy 2023.06-software.eessi.io 2023.06 version of software.eessi.io labels Sep 25, 2025
@ocaisa ocaisa mentioned this pull request Sep 25, 2025
Merged
ocaisa
ocaisa requested changes Sep 25, 2025
View reviewed changes
Comment thread eb_hooks.py Outdated
Comment thread eb_hooks.py Outdated
ocaisa
ocaisa reviewed Sep 25, 2025
View reviewed changes
Comment thread eb_hooks.py Outdated
@laraPPr
restrict the use of setting ARMV70
a6b7cfd 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
ocaisa
ocaisa reviewed Sep 25, 2025
View reviewed changes
Comment thread eb_hooks.py Outdated
ocaisa
ocaisa reviewed Sep 25, 2025
View reviewed changes
Comment thread eb_hooks.py Outdated
@laraPPr
move setting kokkos_arch=ARMV70
9c6129d 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
@laraPPr
implement fix for all CUDA versions older than 13.1
0a48329 
Signed-off-by: laraPPr <lara.peeters@ugent.be>
ocaisa
ocaisa reviewed Sep 26, 2025
View reviewed changes
Comment thread eb_hooks.py Outdated
ocaisa
ocaisa requested changes Sep 26, 2025
View reviewed changes
Copy link
Copy Markdown
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.

This looks good to me, I'm going to merge it and then it will get heavily tested in the software layer PR

Comment thread eb_hooks.py Outdated
@ocaisa
Copy link
Copy Markdown
Member

ocaisa commented Sep 26, 2025

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-mc-aws for:arch=x86_64/amd/zen2
bot: build repo:eessi.io-2025.06-software instance:eessi-bot-mc-aws for:arch=x86_64/amd/zen2

@eessi-bot-aws
Copy link
Copy Markdown

eessi-bot-aws Bot commented Sep 26, 2025 •
edited
Loading

New job on instance eessi-bot-mc-aws for repository eessi.io-2023.06-software
Building on: amd-zen2
Building for: x86_64/amd/zen2
Job dir: /project/def-users/SHARED/jobs/2025.09/pr_87/92559

date job status comment
Sep 26 08:40:32 UTC 2025 submitted job id 92559 awaits release by job manager
Sep 26 08:40:55 UTC 2025 released job awaits launch by Slurm scheduler
Sep 26 08:45:57 UTC 2025 running job 92559 is running
Sep 26 08:49:02 UTC 2025 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-92559.out
✅ no message matching FATAL:
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-amd-zen2-17588763690.tar.gzsize: 0 MiB (20941 bytes)
entries: 1
modules under 2023.06/software/linux/x86_64/amd/zen2/modules/all
no module files in tarball
software under 2023.06/software/linux/x86_64/amd/zen2/software
no software packages in tarball
reprod directories under 2023.06/software/linux/x86_64/amd/zen2/reprod
no reprod directories in tarball
other under 2023.06/software/linux/x86_64/amd/zen2
2023.06/init/easybuild/eb_hooks.py
Sep 26 08:49:02 UTC 2025 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ OK ] ( 1/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:x86_64_amd_zen2+default
P: perf: 437.223 timesteps/s (r:0, l:None, u:None)
[ OK ] ( 2/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:x86_64_amd_zen2+default
P: perf: 446.2 timesteps/s (r:0, l:None, u:None)
[ OK ] ( 3/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /775175bf @BotBuildTests:x86_64_amd_zen2+default
P: latency: 1.81 us (r:0, l:None, u:None)
[ OK ] ( 4/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /52707c40 @BotBuildTests:x86_64_amd_zen2+default
P: latency: 1.81 us (r:0, l:None, u:None)
[ OK ] ( 5/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /b1aacda9 @BotBuildTests:x86_64_amd_zen2+default
P: latency: 3.91 us (r:0, l:None, u:None)
[ OK ] ( 6/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /c6bad193 @BotBuildTests:x86_64_amd_zen2+default
P: latency: 4.08 us (r:0, l:None, u:None)
[ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:x86_64_amd_zen2+default
P: latency: 0.56 us (r:0, l:None, u:None)
[ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:x86_64_amd_zen2+default
P: latency: 0.54 us (r:0, l:None, u:None)
[ OK ] ( 9/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:x86_64_amd_zen2+default
P: bandwidth: 7393.28 MB/s (r:0, l:None, u:None)
[ OK ] (10/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:x86_64_amd_zen2+default
P: bandwidth: 7350.97 MB/s (r:0, l:None, u:None)
[ PASSED ] Ran 10/10 test case(s) from 10 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-92559.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Sep 26 08:51:36 UTC 2025 uploaded transfer of eessi-2023.06-software-linux-x86_64-amd-zen2-17588763690.tar.gz to S3 bucket succeeded

@eessi-bot-aws
Copy link
Copy Markdown

eessi-bot-aws Bot commented Sep 26, 2025 •
edited
Loading

New job on instance eessi-bot-mc-aws for repository eessi.io-2025.06-software
Building on: amd-zen2
Building for: x86_64/amd/zen2
Job dir: /project/def-users/SHARED/jobs/2025.09/pr_87/92560

date job status comment
Sep 26 08:40:37 UTC 2025 submitted job id 92560 awaits release by job manager
Sep 26 08:40:52 UTC 2025 released job awaits launch by Slurm scheduler
Sep 26 08:45:58 UTC 2025 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-92560.out
✅ no message matching FATAL:
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2025.06-software-linux-x86_64-amd-zen2-17588763420.tar.gzsize: 0 MiB (20942 bytes)
entries: 1
modules under 2025.06/software/linux/x86_64/amd/zen2/modules/all
no module files in tarball
software under 2025.06/software/linux/x86_64/amd/zen2/software
no software packages in tarball
reprod directories under 2025.06/software/linux/x86_64/amd/zen2/reprod
no reprod directories in tarball
other under 2025.06/software/linux/x86_64/amd/zen2
2025.06/init/easybuild/eb_hooks.py
Sep 26 08:45:58 UTC 2025 test result
😢 FAILURE (click triangle for details)
Reason
EESSI test suite was not run, test step itself failed to execute.
Details
✅ job output file slurm-92560.out
❌ found message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Sep 26 08:51:45 UTC 2025 uploaded transfer of eessi-2025.06-software-linux-x86_64-amd-zen2-17588763420.tar.gz to S3 bucket succeeded

@ocaisa ocaisa merged commit 39fe1a4 into EESSI:main Sep 26, 2025
66 of 68 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@ocaisa ocaisa ocaisa approved these changes

Assignees

No one assigned

Labels

2023.06-software.eessi.io 2023.06 version of software.eessi.io bot:deploy

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

3 participants

@laraPPr @boegel @ocaisa