```

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

Configuration file for ABINIT 10.5 compilation

CPU: AMD Milan EPYC 7763

GPU: Nvidia A100 SXM4 80 Go

Compilers: Nvidia HPC compilers 23.9

Libraries: MKL, Cuda

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

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

CUDA_PREFIX=${CUDA_HOME}

Compilers and flags

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

FC=\(FC_MPI CC=\)CC_MPI CXX=$CXX_MPI with_optim_flavor=”standard” fcflags_opt_80_tdep=”-O1 -g”

Parallel compilation

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

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

CUDA GPU

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

with_cuda=”${CUDA_PREFIX}” enable_mpi_gpu_aware=”yes” enable_openmp_offload=”yes” GPU_ARCH=80

Debug

with_gpu_markers=”yes”

Linear Algebra library

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

with_linalg_flavor=”mkl” LINALG_FCFLAGS=”\({MKL_FFLAGS}" LINALG_LIBS="-L\)/lib/intel64 -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_core -lmkl_pgi_thread -lpthread -lm” LINALG_LDFLAGS=”${LINALG_LIBS}”

FFT

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

with_fft_flavor=”dfti”

NetCDF library

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

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

Additional plugins & libs

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

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

Miscellaneous options

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

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