Unverified Commit 21f73171 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #143361 from sheepforce/gromacs 

gromacs: 2020.4 -> 2021.3, cuda, mpi cleanups, performance tunings
parents ffea1625 e4d824f4

pkgs/applications/science/molecular-dynamics/gromacs/default.nix

+31 −21
Original line number Diff line number Diff line 
{ lib, stdenv

, fetchurl

, cmake

, hwloc

, fftw

, perl

, singlePrec ? true

, mpiEnabled ? false

, mpi

, cpuAcceleration ? null

{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack, mpi, cudatoolkit,

  singlePrec ? true,

  enableMpi ? false,

  enableCuda ? false,

  cpuAcceleration ? null

}:



let
@@ -24,20 +19,32 @@ let 


in stdenv.mkDerivation rec {

  pname = "gromacs";

  version = "2020.4";

  version = "2021.3";



  src = fetchurl {

    url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";

    sha256 = "1rplvgna60nqyb8nspaz3bfkwb044kv3zxdaa5whql5m441nj6am";

    sha256 = "4QmFbsREdo373kHzBZ4xI6vbj+Vsozsag/Me1FdaHMY=";

  };



  nativeBuildInputs = [ cmake ];

  buildInputs = [ fftw perl hwloc ]

  ++ (lib.optionals mpiEnabled [ mpi ]);



  buildInputs = [

    fftw

    perl

    hwloc

    blas

    lapack

  ] ++ lib.lists.optional enableMpi mpi

    ++ lib.lists.optional enableCuda cudatoolkit

  ;



  propagatedBuildInputs = lib.lists.optional enableMpi mpi;

  propagatedUserEnvPkgs = lib.lists.optional enableMpi mpi;



  cmakeFlags = [

    "-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"

    "-DGMX_OPENMP:BOOL=TRUE"

    "-DBUILD_SHARED_LIBS=ON"

  ] ++ (

    if singlePrec then [

      "-DGMX_DOUBLE=OFF"
@@ -46,13 +53,15 @@ in stdenv.mkDerivation rec { 
      "-DGMX_DEFAULT_SUFFIX=OFF"

    ]

  ) ++ (

    if mpiEnabled then [

    if enableMpi

      then [

        "-DGMX_MPI:BOOL=TRUE"

        "-DGMX_THREAD_MPI:BOOL=FALSE"

    ] else [

      ]

     else [

       "-DGMX_MPI:BOOL=FALSE"

     ]

  );

  ) ++ lib.lists.optional enableCuda "-DGMX_GPU=CUDA";



  meta = with lib; {

    homepage = "http://www.gromacs.org";
@@ -78,5 +87,6 @@ in stdenv.mkDerivation rec { 
      See: http://www.gromacs.org/About_Gromacs for details.

    '';

    platforms = platforms.unix;

    maintainers = with maintainers; [ sheepforce markuskowa ];

  };

}

pkgs/top-level/all-packages.nix

+9 −8
Original line number Diff line number Diff line
@@ -31209,30 +31209,31 @@ with pkgs; 














  gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {















    singlePrec = true;













    mpiEnabled = false;















    fftw = fftwSinglePrec;













    cmake = cmakeCurses;















  };





























  gromacsMpi = lowPrio (gromacs.override {















    singlePrec = true;













    mpiEnabled = true;













    enableMpi = true;















    fftw = fftwSinglePrec;













    cmake = cmakeCurses;















  });





























  gromacsDouble = lowPrio (gromacs.override {















    singlePrec = false;













    mpiEnabled = false;















    fftw = fftw;













    cmake = cmakeCurses;















  });





























  gromacsDoubleMpi = lowPrio (gromacs.override {















    singlePrec = false;













    mpiEnabled = true;













    enableMpi = true;















    fftw = fftw;













    cmake = cmakeCurses;













  });

























  gromacsCudaMpi = lowPrio (gromacs.override {













    singlePrec = true;













    enableMpi = true;













    enableCuda = true;













    fftw = fftwSinglePrec;















  });





























  zegrapher = libsForQt5.callPackage ../applications/science/math/zegrapher { };