mirror of
https://github.com/ilyakooo0/nixpkgs.git
synced 2024-11-18 02:05:51 +03:00
cp2k: enable GPU offloading, sirius planewaves and optimisations
This commit is contained in:
Phillip Seeber
parent
7b50f78333
commit
dcd7efd1f9
@ -1,15 +1,57 @@
|
||||
{ lib, stdenv, fetchFromGitHub, mpiCheckPhaseHook, python3, gfortran, blas, lapack
|
||||
, fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper
|
||||
, libxsmm, spglib, which, pkg-config, plumed, zlib
|
||||
{ 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
|
||||
} :
|
||||
, gpuBackend ? "none"
|
||||
, cudaPackages
|
||||
# gpuVersion needs to be set for both CUDA as well as ROCM hardware.
|
||||
# gpuArch is only required for the ROCM stack.
|
||||
# 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 ? "Mi100"
|
||||
, gpuArch ? "gfx908"
|
||||
, rocm-core
|
||||
, hip
|
||||
, hipblas
|
||||
, hipfft
|
||||
, rocblas
|
||||
}:
|
||||
|
||||
assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
|
||||
|
||||
let
|
||||
cp2kVersion = "psmp";
|
||||
arch = "Linux-x86-64-gfortran";
|
||||
|
||||
in stdenv.mkDerivation rec {
|
||||
in
|
||||
stdenv.mkDerivation rec {
|
||||
pname = "cp2k";
|
||||
version = "2023.2";
|
||||
|
||||
@ -36,7 +78,16 @@ in stdenv.mkDerivation rec {
|
||||
lapack
|
||||
plumed
|
||||
zlib
|
||||
] ++ lib.optional enableElpa elpa;
|
||||
hdf5-fortran
|
||||
sirius
|
||||
spla
|
||||
spfft
|
||||
libvdwxc
|
||||
]
|
||||
++ lib.optional enableElpa elpa
|
||||
++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit
|
||||
++ lib.optional (gpuBackend == "rocm") [hip rocm-core hipblas hipfft rocblas]
|
||||
;
|
||||
|
||||
propagatedBuildInputs = [ mpi ];
|
||||
propagatedUserEnvPkgs = [ mpi ];
|
||||
@ -46,7 +97,7 @@ in stdenv.mkDerivation rec {
|
||||
"VERSION=${cp2kVersion}"
|
||||
];
|
||||
|
||||
doCheck = true;
|
||||
doCheck = gpuBackend == "none";
|
||||
|
||||
enableParallelBuilding = true;
|
||||
|
||||
@ -64,25 +115,46 @@ in stdenv.mkDerivation rec {
|
||||
FC = mpif90
|
||||
LD = mpif90
|
||||
AR = ar -r
|
||||
${lib.strings.optionalString (gpuBackend == "cuda") ''
|
||||
OFFLOAD_CC = nvcc
|
||||
OFFLOAD_FLAGS = -O3 -g -w --std=c++11
|
||||
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=${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
|
||||
CFLAGS = -fopenmp
|
||||
-D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \
|
||||
${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__DBCSR_ACC"} \
|
||||
${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
|
||||
CFLAGS = -fopenmp -I${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 libxc}/include -I${lib.getDev libxsmm}/include \
|
||||
-I${libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"}
|
||||
-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
|
||||
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 -lstdc++ ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
|
||||
-lplumed
|
||||
-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") "-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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user