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Gromacs: fix SIMD flags, and OpenMP #105133

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merged 1 commit into from Dec 8, 2020
Merged

Gromacs: fix SIMD flags, and OpenMP #105133

merged 1 commit into from Dec 8, 2020

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markuskowa
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@markuskowa markuskowa commented Nov 27, 2020 •
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Motivation for this change
  • make CPU acceleration selectable.
  • update cmake flag for acceleration CPU_ACCELERATION -> SIMD
    GMX_CPU_ACCELERATION is outdated and has been ignored.
  • add hwloc to inputs
  • always build with OpenMP

EDIT: so far the derivation was not reproducible and the level of SIMD acceleration did depend on the builder.

Things done
  • Tested using sandboxing (nix.useSandbox on NixOS, or option sandbox in nix.conf on non-NixOS linux)
  • Built on platform(s)
    • NixOS
    • macOS
    • other Linux distributions
  • Tested via one or more NixOS test(s) if existing and applicable for the change (look inside nixos/tests)
  • Tested compilation of all pkgs that depend on this change using nix-shell -p nixpkgs-review --run "nixpkgs-review wip"
  • Tested execution of all binary files (usually in ./result/bin/)
  • Determined the impact on package closure size (by running nix path-info -S before and after)
  • Ensured that relevant documentation is up to date
  • Fits CONTRIBUTING.md.

@markuskowa markuskowa marked this pull request as draft November 27, 2020 11:23
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Result of nixpkgs-review pr 105133 run on x86_64-linux 1

4 packages built:
  • gromacs
  • gromacsDouble
  • gromacsDoubleMpi
  • gromacsMpi

@markuskowa markuskowa marked this pull request as ready for review November 27, 2020 12:53
@markuskowa
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OK, it also works again on ARM.

@markuskowa
gromacs: fix SIMD flags, and OpenMP
58e1666 
* make CPU acceleration selectable.
* update cmake flag for acceleration CPU_ACCELERATION -> SIMD
  GMX_CPU_ACCELERATION is outdated and has been ignored.
* add hwloc to inputs
* always build with OpenMP
* change name -> pname
@markuskowa
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If there are no objections, let's go ahead and merge it.

@markuskowa
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@GrahamcOfBorg build gromacsMpi

bzizou
bzizou approved these changes Dec 8, 2020
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No objection! Great improvements, thanx!

@markuskowa markuskowa merged commit ba5c6f6 into NixOS:master Dec 8, 2020
@markuskowa markuskowa deleted the fix-gromacs branch December 8, 2020 08:10
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@bzizou bzizou bzizou approved these changes

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@markuskowa @SuperSandro2000 @bzizou