6dba41fbcb
Use the attribute mpi to provide a system wide default MPI
implementation. The default is openmpi (as before).
This now allows for overriding the MPI implentation by using
the overlay mechanism. Build all packages with mpich instead
of the default openmpi can now be achived like this:
self: super:
{
mpi = super.mpich;
}
All derivations that have been using "mpi ? null" to provide optional
building with MPI have been change in the following way to allow for
optional builds with MPI:
{ ...
, mpi
, useMpi ? false
}
83 lines
2.5 KiB
Nix
83 lines
2.5 KiB
Nix
{ lib, stdenv
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, fetchurl
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, cmake
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, hwloc
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, fftw
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, perl
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, singlePrec ? true
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, mpiEnabled ? false
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, mpi
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, cpuAcceleration ? null
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}:
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let
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# Select reasonable defaults for all major platforms
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# The possible values are defined in CMakeLists.txt:
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# AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256
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# AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD
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SIMD = x: if (cpuAcceleration != null) then x else
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if stdenv.hostPlatform.system == "i686-linux" then "SSE2" else
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if stdenv.hostPlatform.system == "x86_64-linux" then "SSE4.1" else
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if stdenv.hostPlatform.system == "x86_64-darwin" then "SSE4.1" else
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if stdenv.hostPlatform.system == "aarch64-linux" then "ARM_NEON" else
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"None";
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in stdenv.mkDerivation rec {
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pname = "gromacs";
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version = "2020.4";
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src = fetchurl {
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url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";
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sha256 = "1rplvgna60nqyb8nspaz3bfkwb044kv3zxdaa5whql5m441nj6am";
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};
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nativeBuildInputs = [ cmake ];
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buildInputs = [ fftw perl hwloc ]
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++ (lib.optionals mpiEnabled [ mpi ]);
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cmakeFlags = [
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"-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
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"-DGMX_OPENMP:BOOL=TRUE"
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] ++ (
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if singlePrec then [
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"-DGMX_DOUBLE=OFF"
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] else [
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"-DGMX_DOUBLE=ON"
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"-DGMX_DEFAULT_SUFFIX=OFF"
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]
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) ++ (
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if mpiEnabled then [
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"-DGMX_MPI:BOOL=TRUE"
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"-DGMX_THREAD_MPI:BOOL=FALSE"
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] else [
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"-DGMX_MPI:BOOL=FALSE"
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]
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);
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meta = with lib; {
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homepage = "http://www.gromacs.org";
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license = licenses.gpl2;
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description = "Molecular dynamics software package";
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longDescription = ''
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems
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with hundreds to millions of particles.
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It is primarily designed for biochemical molecules like
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proteins, lipids and nucleic acids that have a lot of
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complicated bonded interactions, but since GROMACS is
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extremely fast at calculating the nonbonded interactions (that
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usually dominate simulations) many groups are also using it
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for research on non-biological systems, e.g. polymers.
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GROMACS supports all the usual algorithms you expect from a
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modern molecular dynamics implementation, (check the online
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reference or manual for details), but there are also quite a
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few features that make it stand out from the competition.
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See: http://www.gromacs.org/About_Gromacs for details.
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'';
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platforms = platforms.unix;
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};
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}
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