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Configuration file for ABINIT 10.5 compilation

CPU: AMD Trento EPYC 7453

GPU: AMD Instinct MI250X 64 GB

Compilers: Cray Compiling Environment 25.09

Libraries: FTTW3, libSCI, HIP+ROCm

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

ROCM_PREFIX=${ROCM_PATH}

Compilers + flags

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

with_optim_flavor=”standard”

Parallel compilation

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

with_mpi=”yes” with_debug_flavor=”none” enable_mpi_io=”yes” enable_openmp=”yes”

AMD GPU

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with_rocm=”${ROCM_PREFIX}” enable_openmp_offload=”yes” enable_mpi_inplace=”yes” GPU_ARCH=gfx90a

Linear Algebra library

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BLAS_PREFIX=”\(CRAY_LIBSCI_PREFIX_DIR" with_linalg="\)BLAS_PREFIX” LINALG_FCFLAGS=”-I\({BLAS_PREFIX}/include" LINALG_LIBS="-L\)/lib -lsci_cray”

FFTW3

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

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

NetCDF library

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

with_hdf5=”\({HDF5_DIR}" with_netcdf="\)” with_netcdf_fortran=”${NETCDF_DIR}”

Additional plugins & libs

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

with_libxc=”${LIBXC_ROOT}”

Miscellaneous options

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