Commit 930e7fe5 authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

cp2k: fix CUDA support 

Note, that it currently does not build with cufft support.
Any attempt to build it cufft suport results in missing symbols from
CP2K itself.
parent 8410d41f

pkgs/applications/science/chemistry/cp2k/default.nix

+17 −10
Original line number Diff line number Diff line
@@ -38,13 +38,11 @@ 
  then "rocm"

  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.

# 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"

, gpuVersion ? ( if gpuBackend == "cuda" then "A100" else "Mi100" )

, gpuArch ? ( if gpuBackend == "cuda" then "sm_80" else "gfx908" )

}:



assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
@@ -66,7 +64,9 @@ stdenv.mkDerivation rec { 
    fetchSubmodules = true;

  };



  nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ];

  nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]

    ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;



  buildInputs = [

    gfortran

    fftw
@@ -88,8 +88,11 @@ stdenv.mkDerivation rec { 
    libvdwxc

  ]

  ++ lib.optional enableElpa elpa

  ++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit

  ++ lib.optional (gpuBackend == "rocm") [

  ++ lib.optionals (gpuBackend == "cuda") [

    cudaPackages.cuda_cudart

    cudaPackages.libcublas

    cudaPackages.cuda_nvrtc

  ] ++ lib.optionals (gpuBackend == "rocm") [

    rocmPackages.clr

    rocmPackages.rocm-core

    rocmPackages.hipblas
@@ -126,7 +129,7 @@ stdenv.mkDerivation rec { 
    AR         = ar -r

    ${lib.strings.optionalString (gpuBackend == "cuda") ''

    OFFLOAD_CC = nvcc

    OFFLOAD_FLAGS = -O3 -g -w --std=c++11

    OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}

    OFFLOAD_TARGET = cuda

    GPUVER = ${gpuVersion}

    CXX = mpicxx
@@ -144,7 +147,7 @@ stdenv.mkDerivation rec { 
                 -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__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"}

    CFLAGS    = -fopenmp -I${lib.getDev hdf5-fortran}/include -I${lib.getDev gsl}/include

    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
@@ -163,7 +166,11 @@ stdenv.mkDerivation rec { 
                 -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") "-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"}

    LDFLAGS    = \$(FCFLAGS) \$(LIBS)

    include ${plumed}/lib/plumed/src/lib/Plumed.inc