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cp2k: fix CUDA support

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Note, that it currently does not build with cufft support.
Any attempt to build it cufft suport results in missing symbols from
CP2K itself.
This commit is contained in:
Markus Kowalewski 2024-01-09 14:11:00 +01:00
parent 8410d41f5d
commit 930e7fe5d1
1 changed files with 17 additions and 10 deletions
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27
pkgs/applications/science/chemistry/cp2k/default.nix
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@ -38,13 +38,11 @@
then "rocm" then "rocm"
else "none" else "none"
) )
# 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. # 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 # 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 # and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems
, gpuVersion ? "Mi100" , gpuVersion ? ( if gpuBackend == "cuda" then "A100" else "Mi100" )
, gpuArch ? "gfx908" , gpuArch ? ( if gpuBackend == "cuda" then "sm_80" else "gfx908" )
}: }:
assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ]; assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
@ -66,7 +64,9 @@ stdenv.mkDerivation rec {
fetchSubmodules = true; fetchSubmodules = true;
}; };
nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]; nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]
++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
buildInputs = [ buildInputs = [
gfortran gfortran
fftw fftw
@ -88,8 +88,11 @@ stdenv.mkDerivation rec {
libvdwxc libvdwxc
] ]
++ lib.optional enableElpa elpa ++ lib.optional enableElpa elpa
++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit ++ lib.optionals (gpuBackend == "cuda") [
++ lib.optional (gpuBackend == "rocm") [ cudaPackages.cuda_cudart
cudaPackages.libcublas
cudaPackages.cuda_nvrtc
] ++ lib.optionals (gpuBackend == "rocm") [
rocmPackages.clr rocmPackages.clr
rocmPackages.rocm-core rocmPackages.rocm-core
rocmPackages.hipblas rocmPackages.hipblas
@ -126,7 +129,7 @@ stdenv.mkDerivation rec {
AR = ar -r AR = ar -r
${lib.strings.optionalString (gpuBackend == "cuda") '' ${lib.strings.optionalString (gpuBackend == "cuda") ''
OFFLOAD_CC = nvcc OFFLOAD_CC = nvcc
OFFLOAD_FLAGS = -O3 -g -w --std=c++11 OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}
OFFLOAD_TARGET = cuda OFFLOAD_TARGET = cuda
GPUVER = ${gpuVersion} GPUVER = ${gpuVersion}
CXX = mpicxx CXX = mpicxx
@ -144,7 +147,7 @@ stdenv.mkDerivation rec {
-D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \ -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \ -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 \ -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 == "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"} ${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}
CFLAGS = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include CFLAGS = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include
FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \ FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
@ -163,7 +166,11 @@ stdenv.mkDerivation rec {
-fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \ -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
-lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \ -lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
-lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \ -lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \
${lib.strings.optionalString (gpuBackend == "cuda") "-lcudart -lnvrtc -lcuda -lcublas"} \ ${lib.strings.optionalString (gpuBackend == "cuda") ''
-L${cudaPackages.cuda_cudart}/lib/stubs/ \
-lcudart -lnvrtc -lcuda -lcublas
''
} \
${lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"} ${lib.strings.optionalString (gpuBackend == "rocm") "-lamdhip64 -lhipfft -lhipblas -lrocblas"}
LDFLAGS = \$(FCFLAGS) \$(LIBS) LDFLAGS = \$(FCFLAGS) \$(LIBS)
include ${plumed}/lib/plumed/src/lib/Plumed.inc include ${plumed}/lib/plumed/src/lib/Plumed.inc