Spack Working Group @ SDSC - Meeting - 2023/07/28

[mkandes]

Attendance

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

Agenda

1. Announcements

Next Meeting - Friday, August 25th

2. Open issues

Ready to close:

• SDSC: PKG - expanse/0.17.3/gpu/b - Missing matlab (example application) #67
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing gromacs GPU(example application) #54
• 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

Ready for testing:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Spark (example application) #42
• SDSC: PKG - expanse/0.17.3/cpu/b - Missing hadoop (example application) #38
• 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/gpu/b - Missing NAMD GPU (example application) #59

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 gaussian (example application) #57
• 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

Create and test package and/or spec build script:

• 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
• 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. Planning and Preparation for Deployment of Spack on TSCC2

Expected date of deployment: Summer 2023

Updates from @jerrypgreenberg.

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-0.20.0 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]

@mkandes - Check NAMD3 status and install process.