From 14f3b8e6cc92fea319e6d5fc72953e7bae518b38 Mon Sep 17 00:00:00 2001 From: "Bruno Bzeznik Bruno.Bzeznik@imag.fr" Date: Wed, 24 Feb 2016 10:34:22 +0100 Subject: gromacs: 4.6.5 -> 4.6.7 + MPI support --- .../science/molecular-dynamics/gromacs/default.nix | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) (limited to 'pkgs/applications/science/molecular-dynamics') 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; { -- cgit 1.4.1