diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix index a2d3722cde9..d720f5ea078 100644 --- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix +++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix @@ -1,9 +1,9 @@ - -{ stdenv, fetchurl, cmake, - singlePrec ? true, - mpiEnabled ? false, - fftw, - openmpi +{ stdenv, fetchurl, cmake +, singlePrec ? true +, mpiEnabled ? false +, fftw +, openmpi +, perl }: @@ -15,13 +15,14 @@ stdenv.mkDerivation { sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs"; }; - buildInputs = [cmake fftw] + nativeBuildInputs = [ cmake ]; + buildInputs = [ fftw perl ] ++ (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 + ${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" }