LAMMPS with MACE

[smoors]

• link to support ticket: https://otrsdict.ugent.be/otrs/index.pl?Action=AgentTicketZoom;TicketID=181142
• website: ...
• installation docs: https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
• toolchain: foss-2023a-CUDA
• easyblock to use: ...
• required dependencies:
  • ...
• optional dependencies:
  • ...
• notes:
  • ...
• effort: (TBD)
• other install methods
  • conda: yes (link?) / no
  • container image: yes (link?) / no
  • pre-built binaries (RHEL8 Linux x86_64): yes (link?) / no
  • easyconfig outside EasyBuild: yes / no

[smoors]

easybuilders/easybuild-easyconfigs#22268

[laraPPr]

@sam I don't know who installed it on hortense but it is failing the EESSI test-suite with this in the output:

LAMMPS (29 Aug 2024)
KOKKOS mode with Kokkos version 4.3.1 is enabled (src/KOKKOS/kokkos.cpp:72)
  will use up to 1 GPU(s) per node
ERROR: Multiple CPU threads are requested but Kokkos has not been compiled using a threading-enabled backend (src/KOKKOS/kokkos.cpp:197)
Last command: (unknown)
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
  Process name: [[4128,1],0]
  Exit code:    1
--------------------------------------------------------------------------
EESSI_CVMFS_REPO:
EESSI_SOFTWARE_SUBDIR:
FULL_MODULEPATH: /readonly/dodrio/apps/RHEL8/zen2-ampere-ib/modules/all/LAMMPS/28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.lua

[smoors]

this is not a normal LAMMPS, but a fork of the original source code specially made for MACE.

it's built without OpenMP for GPUs (hence the error), as instructed in their documentation:
https://mace-docs.readthedocs.io/en/latest/guide/lammps.html