Spack Working Group @ SDSC - Meeting - 2023/06/02

[mkandes]

Attendance

• Marty Kandes
• Mahidahr Tatineni
• Subhashini Sivagnanam
• Jerry Greenberg
• Nicole Wolter
• Yuwu Chen
• Trevor Cooper

Agenda

1. Next Meeting?

Should we move to bi-weekly meetings? For example, the next 3 meeting dates would then be:

1. Friday, June 2nd
2. Friday, June 16th
3. Friday, June 30th

Does this time still work for everyone involved? Or should we consider moving day/time during the week?

2. After-action report(s) on Expanse post-maintenance

Were there any major issues that have come up since the maintenance on May 8th-9th? Any Spack-related issues?

3. Open issues for expanse/0.17.3/cpu/b and expanse/0.17.3/gpu/b

Ready to close:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing matlab (example application) #39
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing gamess (example application) #36

Ready for testing:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing NWCHEM (example application) #62
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing NEURON (example application) #61
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing gromacs(example application) #58
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing LAMMPS (example application) #55
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing gromacs GPU(example application) #54
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing matlab (example application) #67

Open runtime problems:

• ATS-2095/ZEN-30304 - expanse/0.17.3/gpu/b - Missing LAMMPS GPU (example application) #56

Open build problems:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing gaussian (example application) #37
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing Amber GPU(example application) #50
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing NAMD GPU (example application) #59
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing gaussian (example application) #57

Still need to build test:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Wannier90 (example application) #46
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Abinit (example application) #33
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Abaqus 2018, 2021 (example application) #32

Updates from @nwolter.

4. Planning and Preparation for Deployment of Spack on TSCC2

Expected date of deployment: Summer 2023

Updates from @jerrypgreenberg.

5. Upcoming work and/or development issues

• Complete the initial draft of the CONTRIBUTING.md and DEPLOYMENT.md guides, which will provide SDSC team members with the documentation necessary to contribute to the sdsc/spack repository and deploy new spec build scripts into existing production instances
• Three REHS students will be joining us for the summer to work on optimizing how we build and deploy our Spack instances
• Create a dev & test spack instance(s) based on a subset of the the expanse/0.17.3/cpu and expanse/0.17.3/gpu instances
• Create and start build out of a sdsc/spack spack-0.20.0 deployment branch for Expanse and TSSC2
• Investigate creating a build cache on Jetstream2; may allow us to deploy more quickly during system maintenance

References:

• https://hpc-sdsc.atlassian.net/wiki/spaces/HO/pages/8424125/Expanse+Acceptance+Testing
• https://hpc-sdsc.atlassian.net/wiki/spaces/HO/pages/8423521/Expanse+Spack+Application+Deployment
• https://support.access-ci.org/outages?outageID=urn:ogf.org:glue2:operations.access-ci.org:news:458
• https://education.sdsc.edu/studenttech/rehs-project-descriptions-2/

[mkandes]

We are moving to bi-weekly. Same day/time starting this week.

[mkandes]

Prioritize fixing Amber 22 GPU build issue - #50

[mkandes]

Check build status for VASP 6 on GPUs. Where is the issue?

[mkandes]

Check on hypre support for PETSc in expanse/0.17.3/cpu/b. See ZEN-26267.

[mkandes]

Revisit after checking ulimits - #62

@nwolter reports it is low.