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