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Merge pull request #143361 from sheepforce/gromacs

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gromacs: 2020.4 -> 2021.3, cuda, mpi cleanups, performance tunings
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markuskowa 2021-10-28 15:41:58 +02:00 committed by GitHub
commit 21f73171e8
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2 changed files with 40 additions and 29 deletions
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52
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
View File

@ -1,13 +1,8 @@
{ 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 [
"-DGMX_MPI:BOOL=TRUE"
"-DGMX_THREAD_MPI:BOOL=FALSE"
] else [
"-DGMX_MPI:BOOL=FALSE"
]
);
if enableMpi
then [
"-DGMX_MPI:BOOL=TRUE"
"-DGMX_THREAD_MPI:BOOL=FALSE"
]
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 ];
};
}

17
pkgs/top-level/all-packages.nix
View File

@ -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 { };