diff options
| author | Bruno Bzeznik Bruno.Bzeznik@imag.fr <Bruno.Bzeznik@imag.fr> | 2016-02-24 10:34:22 +0100 |
|---|---|---|
| committer | Bruno Bzeznik Bruno.Bzeznik@imag.fr <Bruno.Bzeznik@imag.fr> | 2016-02-24 10:34:22 +0100 |
| commit | 14f3b8e6cc92fea319e6d5fc72953e7bae518b38 (patch) | |
| tree | aa3a9604513f65c7d75733892da34b2061ca7fe9 /pkgs/applications/science/molecular-dynamics | |
| parent | be0abb32f6a049fc5713f6b9235f01e4c6a1efcf (diff) | |
| download | nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar.gz nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar.bz2 nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar.lz nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar.xz nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.tar.zst nixlib-14f3b8e6cc92fea319e6d5fc72953e7bae518b38.zip | |
gromacs: 4.6.5 -> 4.6.7 + MPI support
Diffstat (limited to 'pkgs/applications/science/molecular-dynamics')
| -rw-r--r-- | pkgs/applications/science/molecular-dynamics/gromacs/default.nix | 18 |
1 files changed, 13 insertions, 5 deletions
diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix index 43ef4337d573..5724db9f3069 100644 --- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix +++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix @@ -1,22 +1,30 @@ { stdenv, fetchurl, cmake, singlePrec ? true, - fftw + mpiEnabled ? false, + fftw, + openmpi }: stdenv.mkDerivation { - name = "gromacs-4.6.5"; + name = "gromacs-4.6.7"; src = fetchurl { - url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.5.tar.gz"; - sha256 = "02ggrplh8fppqib86y3rfk4qm08yddlrb1yjgzl138b3b4qjy957"; + url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz"; + sha256 = "6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9"; }; - buildInputs = [cmake fftw]; + buildInputs = [cmake fftw] + ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]); cmakeFlags = '' ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"} + ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE + -DGMX_CPU_ACCELERATION:STRING=SSE4.1 + -DGMX_OPENMP:BOOL=TRUE + -DGMX_THREAD_MPI:BOOL=FALSE" + else "-DGMX_MPI:BOOL=FALSE" } ''; meta = with stdenv.lib; { |