Spack Working Group @ SDSC - Meeting - 2023/10/06

[mkandes]

Attendance

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

Agenda

1. Announcements

• Latest Spack Release: v0.20.2 (2023/10/03)
• Next Meeting - Friday, October 20th (or, more likely, Friday, October 27th)
• Next Tutorial: How to create a pull request and submit it to an sdsc/spack deployment branch

2. Issues

New:

• ATS-3055: PKG - Update RELION package to support deployment with GUI #105
• ZEN-30362: SPEC - expanse/0.17.3/gpu/b - User requires CUB #106
• ATS-2938/XUP-169449: PKG/SPEC - expanse/0.17.3/cpu/b - User request to install dftbplus #109
• ZEN-30895: PKG/YML - expanse/0.17.3/cpu/b - User unable to install additional package for Julia #111

Ready to close:

• SDSC: PKG - expanse/0.17.3/gpu/b - Missing Amber GPU(example application) #50
• ATS-2095/ZEN-30304 - expanse/0.17.3/gpu/b - Missing LAMMPS GPU (example application) #56
• ZEN-29944/ZEN-26289: PKG/SPEC - expanse/0.17.3/gpu/b - User requested GROMACS 2022.3 #100
• TSCC2 - Create pull request(s) to merge tscc/0.17.3/cpu and tscc/0.17.3/gpu into sdsc/spack repo #107

Ready for testing:

• None

Runtime problem:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing NEURON (example application) #61

Build problem:

• 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

Documentation:

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

Backlog:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Abaqus 2018, 2021 (example application) #32
• ZEN-27471: PKG/SPEC - sdsc-0.17.3 - Update VASP to support v6.4.x #51
• 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
• XUP-155152: SPEC - expanse/0.17.3/cpu/b - FEniCS - Install FEniCS #65
• ZEN-28503: PKG/SPEC - expanse/0.17.3/cpu/b - Update VisIt package to include v3.1.4 and create build spec #87

3. Tutorial: Review shared Spack instance configuration + test builds in your HOME directory

4. Upcoming work and/or development plans

• 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-0.20.2 deployment branch for Expanse and TSSC2
• Investigate creating a build cache on Jetstream2; may allow us to deploy more quickly during system maintenance

References:

[mkandes]

[jpg@login02 ~]$ spack find -dvp wannier90%intel
==> 1 installed package
-- linux-rocky8-zen2 / intel@19.1.3.304 -------------------------
wannier90@3.1.0+shared                              /home/jpg/.spack/0.17.3/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/wannier90-3.1.0-jru6homcqlx5or4oradqc4ngabp3lvnw
    intel-mkl@2020.4.304~ilp64+shared threads=none  /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/intel-mkl-2020.4.304-vg6aq26t4jbq6aia4xzf3ugsqos5ayuw
    intel-mpi@2019.10.317                                      /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/intel-mpi-2019.10.317-ezrfjnetzkfbr6cme5ogobwzofshdpes

[jpg@login02 ~]$ spack find -dvp vasp@6.4.2
==> 1 installed package
-- linux-rocky8-zen2 / intel@19.1.3.304 -------------------------
vasp@6.4.2~acc+openmp+scalapack~vaspsol+wannier90   /home/jpg/.spack/0.17.3/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/vasp-6.4.2-ikbkelgw6zzndyzxxdtq5tjo67ssn4ki
    intel-mkl@2020.4.304~ilp64+shared threads=none  /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/intel-mkl-2020.4.304-vg6aq26t4jbq6aia4xzf3ugsqos5ayuw
    intel-mpi@2019.10.317                                      /cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/intel-mpi-2019.10.317-ezrfjnetzkfbr6cme5ogobwzofshdpes
    wannier90@3.1.0+shared                          /home/jpg/.spack/0.17.3/opt/spack/linux-rocky8-zen2/intel-19.1.3.304/wannier90-3.1.0-jru6homcqlx5or4oradqc4ngabp3lvnw

[mkandes]

/home/jpg/.spack/0.17.3/var/spack/repos/jpg/packages/vasp