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gromacs: fix SIMD flags, and OpenMP

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* 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  GMX_CPU_ACCELERATION is outdated and has been ignored.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
This commit is contained in:
Markus Kowalewski 2020-11-27 11:33:45 +01:00
parent 75b469241b
commit 58e1666a58
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GPG Key ID: 502A248E3FB4FF48
1 changed files with 25 additions and 9 deletions
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34
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
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@ -1,26 +1,44 @@
{ stdenv { stdenv
, fetchurl , fetchurl
, cmake , cmake
, singlePrec ? true , hwloc
, mpiEnabled ? false
, fftw , fftw
, openmpi , openmpi
, perl , perl
, singlePrec ? true
, mpiEnabled ? false
, cpuAcceleration ? null
}: }:
stdenv.mkDerivation { let
name = "gromacs-2020.4"; # Select reasonable defaults for all major platforms
# The possible values are defined in CMakeLists.txt:
# AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256
# AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD
SIMD = x: if (cpuAcceleration != null) then x else
if stdenv.hostPlatform.system == "i686-linux" then "SSE2" else
if stdenv.hostPlatform.system == "x86_64-linux" then "SSE4.1" else
if stdenv.hostPlatform.system == "x86_64-darwin" then "SSE4.1" else
if stdenv.hostPlatform.system == "aarch64-linux" then "ARM_NEON" else
"None";
in stdenv.mkDerivation rec {
pname = "gromacs";
version = "2020.4";
src = fetchurl { src = fetchurl {
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2020.4.tar.gz"; url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";
sha256 = "1rplvgna60nqyb8nspaz3bfkwb044kv3zxdaa5whql5m441nj6am"; sha256 = "1rplvgna60nqyb8nspaz3bfkwb044kv3zxdaa5whql5m441nj6am";
}; };
nativeBuildInputs = [ cmake ]; nativeBuildInputs = [ cmake ];
buildInputs = [ fftw perl ] buildInputs = [ fftw perl hwloc ]
++ (stdenv.lib.optionals mpiEnabled [ openmpi ]); ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
cmakeFlags = ( cmakeFlags = [
"-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
"-DGMX_OPENMP:BOOL=TRUE"
] ++ (
if singlePrec then [ if singlePrec then [
"-DGMX_DOUBLE=OFF" "-DGMX_DOUBLE=OFF"
] else [ ] else [
@ -30,8 +48,6 @@ stdenv.mkDerivation {
) ++ ( ) ++ (
if mpiEnabled then [ if mpiEnabled then [
"-DGMX_MPI:BOOL=TRUE" "-DGMX_MPI:BOOL=TRUE"
"-DGMX_CPU_ACCELERATION:STRING=SSE4.1"
"-DGMX_OPENMP:BOOL=TRUE"
"-DGMX_THREAD_MPI:BOOL=FALSE" "-DGMX_THREAD_MPI:BOOL=FALSE"
] else [ ] else [
"-DGMX_MPI:BOOL=FALSE" "-DGMX_MPI:BOOL=FALSE"