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| author | Someone Serge <sergei.kozlukov@aalto.fi> | 2023-11-28 00:12:07 +0000 |
|---|---|---|
| committer | Someone Serge <sergei.kozlukov@aalto.fi> | 2023-12-04 20:24:32 +0000 |
| commit | 31f1b517cdea429dc7a6c212ca650ea184c75a93 (patch) | |
| tree | 9404f267ca573dd8fd8287a6efe36777109b4be4 /pkgs/applications/science | |
| parent | 58819d631edc8ffa5658ef025e1b1c04903cc43f (diff) | |
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gromacs: drop cudatoolkit.run
Diffstat (limited to 'pkgs/applications/science')
| -rw-r--r-- | pkgs/applications/science/molecular-dynamics/gromacs/default.nix | 32 |
1 files changed, 27 insertions, 5 deletions
diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix index e669562c9cc7..1daeeb81410a 100644 --- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix +++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix @@ -1,4 +1,14 @@ -{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack, mpi, cudatoolkit +{ lib +, stdenv +, fetchurl +, cmake +, hwloc +, fftw +, perl +, blas +, lapack +, mpi +, cudaPackages , plumed , singlePrec ? true , config @@ -9,6 +19,8 @@ }: let + inherit (cudaPackages.cudaFlags) cudaCapabilities dropDot; + # Select reasonable defaults for all major platforms # The possible values are defined in CMakeLists.txt: # AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 @@ -52,7 +64,7 @@ in stdenv.mkDerivation rec { nativeBuildInputs = [ cmake ] ++ lib.optional enablePlumed plumed - ; + ++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ]; buildInputs = [ fftw @@ -61,13 +73,17 @@ in stdenv.mkDerivation rec { blas lapack ] ++ lib.optional enableMpi mpi - ++ lib.optional enableCuda cudatoolkit - ; + ++ lib.optionals enableCuda [ + cudaPackages.cuda_cudart + cudaPackages.libcufft + cudaPackages.cuda_profiler_api + ]; propagatedBuildInputs = lib.optional enableMpi mpi; propagatedUserEnvPkgs = lib.optional enableMpi mpi; cmakeFlags = [ + (lib.cmakeBool "GMX_HWLOC" true) "-DGMX_SIMD:STRING=${SIMD cpuAcceleration}" "-DGMX_OPENMP:BOOL=TRUE" "-DBUILD_SHARED_LIBS=ON" @@ -87,7 +103,13 @@ in stdenv.mkDerivation rec { else [ "-DGMX_MPI:BOOL=FALSE" ] - ) ++ lib.optional enableCuda "-DGMX_GPU=CUDA"; + ) ++ lib.optionals enableCuda [ + "-DGMX_GPU=CUDA" + (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" (builtins.concatStringsSep ";" (map dropDot cudaCapabilities))) + + # Gromacs seems to ignore and override the normal variables, so we add this ad hoc: + (lib.cmakeFeature "GMX_CUDA_TARGET_COMPUTE" (builtins.concatStringsSep ";" (map dropDot cudaCapabilities))) + ]; postInstall = '' moveToOutput share/cmake $dev |