222 lines
6.2 KiB
Nix
222 lines
6.2 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitHub
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, mpiCheckPhaseHook
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, python3
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, gfortran
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, blas
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, lapack
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, fftw
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, libint
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, libvori
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, libxc
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, mpi
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, gsl
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, scalapack
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, openssh
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, makeWrapper
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, libxsmm
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, spglib
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, which
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, pkg-config
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, plumed
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, zlib
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, hdf5-fortran
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, sirius
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, libvdwxc
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, spla
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, spfft
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, enableElpa ? false
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, elpa
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, cudaPackages
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, rocmPackages
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, config
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, gpuBackend ? (
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if config.cudaSupport
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then "cuda"
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else if config.rocmSupport
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then "rocm"
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else "none"
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)
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# Change to a value suitable for your target GPU.
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# For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu
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# and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
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, gpuVersion ? ( if gpuBackend == "cuda" then "A100" else "Mi100" )
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, gpuArch ? ( if gpuBackend == "cuda" then "sm_80" else "gfx908" )
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}:
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assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
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let
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cp2kVersion = "psmp";
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arch = "Linux-x86-64-gfortran";
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in
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stdenv.mkDerivation rec {
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pname = "cp2k";
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version = "2024.1";
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src = fetchFromGitHub {
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owner = "cp2k";
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repo = "cp2k";
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rev = "v${version}";
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hash = "sha256-6PB6wjdTOa55dXV7QIsjxI77hhc95WFEjNePfupBUJQ=";
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fetchSubmodules = true;
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};
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nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]
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++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
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buildInputs = [
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gfortran
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fftw
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gsl
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libint
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libvori
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libxc
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libxsmm
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spglib
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scalapack
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blas
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lapack
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plumed
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zlib
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hdf5-fortran
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sirius
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spla
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spfft
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libvdwxc
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]
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++ lib.optional enableElpa elpa
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++ lib.optionals (gpuBackend == "cuda") [
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cudaPackages.cuda_cudart
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cudaPackages.libcublas
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cudaPackages.cuda_nvrtc
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] ++ lib.optionals (gpuBackend == "rocm") [
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rocmPackages.clr
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rocmPackages.rocm-core
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rocmPackages.hipblas
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rocmPackages.hipfft
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rocmPackages.rocblas
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]
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;
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propagatedBuildInputs = [ mpi ];
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propagatedUserEnvPkgs = [ mpi ];
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makeFlags = [
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"ARCH=${arch}"
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"VERSION=${cp2kVersion}"
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];
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doCheck = gpuBackend == "none";
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enableParallelBuilding = true;
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postPatch = ''
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patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
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substituteInPlace exts/build_dbcsr/Makefile \
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--replace '/usr/bin/env python3' '${python3}/bin/python' \
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--replace 'SHELL = /bin/sh' 'SHELL = bash'
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'';
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configurePhase = ''
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cat > arch/${arch}.${cp2kVersion} << EOF
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CC = mpicc
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CPP =
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FC = mpif90
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LD = mpif90
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AR = ar -r
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${lib.strings.optionalString (gpuBackend == "cuda") ''
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OFFLOAD_CC = nvcc
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OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
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OFFLOAD_TARGET = cuda
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GPUVER = ${gpuVersion}
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp
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''}
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${lib.strings.optionalString (gpuBackend == "rocm") ''
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GPUVER = ${gpuVersion}
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OFFLOAD_CC = hipcc
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OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}
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OFFLOAD_TARGET = hip
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CXX = mpicxx
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CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__
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''}
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DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
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-D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
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-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \
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-D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \
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${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \
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${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
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CFLAGS = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include
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FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
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-ftree-vectorize -funroll-loops -msse2 \
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-std=f2008 \
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-fopenmp -ftree-vectorize -funroll-loops \
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-I${lib.getDev libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
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-I${lib.getDev sirius}/include/sirius \
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-I${lib.getDev libxc}/include -I${lib.getDev libxsmm}/include \
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-I${lib.getDev hdf5-fortran}/include \
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-fallow-argument-mismatch
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LIBS = -lfftw3 -lfftw3_threads \
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-lscalapack -lblas -llapack \
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-lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
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-lint2 -lstdc++ -lvori \
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-lgomp -lpthread -lm \
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-fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
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-lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
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-lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \
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${lib.strings.optionalString (gpuBackend == "cuda") ''
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-L${cudaPackages.cuda_cudart}/lib/stubs/ \
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-lcudart -lnvrtc -lcuda -lcublas
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''
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} \
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${lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"}
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LDFLAGS = \$(FCFLAGS) \$(LIBS)
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include ${plumed}/lib/plumed/src/lib/Plumed.inc
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EOF
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'';
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nativeCheckInputs = [
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mpiCheckPhaseHook
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openssh
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];
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checkPhase = ''
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runHook preCheck
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export CP2K_DATA_DIR=data
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mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}
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runHook postCheck
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'';
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installPhase = ''
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mkdir -p $out/bin $out/share/cp2k
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cp exe/${arch}/* $out/bin
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rm $out/bin/*_unittest.*
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for i in cp2k cp2k_shell graph; do
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wrapProgram $out/bin/$i.${cp2kVersion} \
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--set-default CP2K_DATA_DIR $out/share/cp2k
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done
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wrapProgram $out/bin/cp2k.popt \
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--set-default CP2K_DATA_DIR $out/share/cp2k \
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--set OMP_NUM_THREADS 1
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cp -r data/* $out/share/cp2k
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'';
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passthru = { inherit mpi; };
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meta = with lib; {
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description = "Quantum chemistry and solid state physics program";
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homepage = "https://www.cp2k.org";
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license = licenses.gpl2Plus;
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maintainers = [ maintainers.sheepforce ];
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platforms = [ "x86_64-linux" ];
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};
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}
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