Spack Working Group @ SDSC - Meeting - 2023/09/08

[mkandes]

Attendance

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

Agenda

1. Announcements

• TSCC2 Transition Workshop - Tuesday, September 12th from 1-3PM PT
• Next Meeting - Friday, September 22nd

2. Open issues

Ready to close:

• SDSC: PKG - expanse/0.17.3/gpu/b - Missing NAMD GPU (example application) #59
• ZEN-29944/ZEN-26289: PKG/SPEC - expanse/0.17.3/gpu/b - User requested GROMACS 2022.3 #100
• ZEN-29830: SPEC - expanse/0.17.3/cpu/b - User requests [email protected] to support custom siesta build #98

Ready for testing:

• N/A

Open runtime problems:

• ATS-2095/ZEN-30304 - expanse/0.17.3/gpu/b - Missing LAMMPS GPU (example application) #56
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing NEURON (example application) #61

Open build problems:

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

Create and test package and/or spec build script:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Abaqus 2018, 2021 (example application) #32
• XUP-155152: SPEC - expanse/0.17.3/cpu/b - FEniCS - Install FEniCS #65
• XUP-165363: PKG/SPEC - expanse/0.17.3/cpu/b - julia/intel-mkl - Install intel-mkl with threads=openmp to serve as a dependency for Julia #64
• ZEN-27471: PKG/SPEC - sdsc-0.17.3 - Update VASP to support v6.4.x #51

Create documentation:

• SDSC: DOC - Create initial drafts of README.md and CONTRIBUTING.md #85
• XUP-149732: DOC - Create documentation for how to setup 'shared' Spack instances #66

3. Updates on the Status of TSCC2

The most important outstanding Spack-related issue at this time is to move ahead with attempting to create a pull request to record the git history from @jerrypgreenberg's repo --- https://github.com/jerrypgreenberg/sdsc-tscc --- into the main sdsc/spack repository. After this is completed, we may also attempt to reset the deployed binaries and module files on TSSC2 within new instances to allow changes to be tracked as originally anticipated into the future.

4. Upcoming work and/or development issues

• 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-0.20.1 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