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use mpirun for sanity check commands in LAMMPS easyblock#2096

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ocaisa merged 1 commit intoeasybuilders:developfrom
lexming:mpilammps
Jul 7, 2020
Merged

use mpirun for sanity check commands in LAMMPS easyblock#2096
ocaisa merged 1 commit intoeasybuilders:developfrom
lexming:mpilammps

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@lexming lexming commented Jul 7, 2020

Needed by easybuilders/easybuild-easyconfigs#10712

This is mandatory for intel/2020a due to issue easybuilders/easybuild-easyconfigs#10213 .
In other toolchains does not cause any downsides.

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lexming commented Jul 7, 2020

Postive test with LAMMPS-3Mar2020-foss-2020a-Python-3.8.2-kokkos.eb
https://gist.github.com/lexming/5ab529b1fcf17141768e768aedd5225e

@boegel boegel added this to the release after 4.2.2 (4.2.3?) milestone Jul 7, 2020
@boegel boegel changed the title lammps: init MPI for sanity check commands use mpirun for sanity check commands in LAMMPS easyblock Jul 7, 2020
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boegel commented Jul 7, 2020

Tested with:

  • LAMMPS-3Mar2020-foss-2019b-Python-3.7.4-kokkos.eb
  • LAMMPS-3Mar2020-foss-2020a-Python-3.8.2-kokkos.eb
  • LAMMPS-3Mar2020-intel-2019b-Python-3.7.4-kokkos.eb
  • LAMMPS-7Aug2019-foss-2019b-Python-3.7.4-kokkos.eb
  • LAMMPS-7Aug2019-intel-2019b-Python-3.7.4-kokkos.eb

@ocaisa ocaisa merged commit bf85547 into easybuilders:develop Jul 7, 2020
@lexming lexming deleted the mpilammps branch July 7, 2020 18:44
boegel added a commit to boegel/easybuild-easyblocks that referenced this pull request Jul 7, 2020
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3 participants