```

================================================================

Configuration file for ABINIT 10.5 compilation

CPU: Nvidia Grace ARM Neoverse-2

GPU: Nvidia GH100 120 GB

Compilers: Nvidia HPC compilers 24.5

Libraries: NVPL, FFTW, CUDA

================================================================

prefix=\({ROOT}/install/\)/abinit-gpu

Compilers and flags

========================================

FC=\(FC_MPI CC=\)CC_MPI CXX=$CXX_MPI with_optim_flavor=”standard” fcflags_opt_80_tdep=”-O1 -g -fPIC” # NVFORTRAN has difficulties to compile 80_tdep directory

Parallel compilation

========================================

with_mpi=”yes” enable_mpi_io=”yes” enable_openmp=”yes”

CUDA GPU

========================================

with_gpu=”${CUDA_PREFIX}” enable_gpu_nvidia_unified_memory=”yes” enable_openmp_offload=”yes” enable_mpi_gpu_aware=”yes” GPU_ARCH=90

Debug

with_gpu_markers=”yes”

Linear Algebra library

========================================

with_linalg_flavor=”netlib” LINALG_LDFLAGS=”-L${NVHPC_ROOT}/compilers/lib -lblas -llapack”

FFT

========================================

with_fft_flavor=”fftw3” with_fftw3=”\({FFTW3_ROOT}" FFTW3_CFLAGS="-I\)/include” FFTW3_FCFLAGS=”-I\({FFTW3_ROOT}/include" FFTW3_CPPFLAGS="-I\)/include” FFTW3_LIBS=”-L${FFTW3_ROOT}/lib -lfftw3 -lfftw3f -lfftw3_threads “

NetCDF library

========================================

with_hdf5=”\({HDF5_ROOT}" with_netcdf="\)” with_netcdf_fortran=”${NETCDF_FORTRAN_ROOT}”

Additional plugins & libs

========================================

with_libxc=”\({ROOT}/install/\)/libxc”

Miscellaneous options

========================================

enable_zdot_bugfix=”no” enable_gw_dpc=”yes” ```