Build and install Quantum Espresso with Arm Compiler for HPC

To build and install Quantum Espresso with Arm Compiler for HPC:

  1. Set your build directory and library path:

    BUILD_DIR=</path/to/build_directory/>
    ARM_LIB_DIR=<path/to/armpl/lib/>

    replacing /path/to/build_directory/ and /path/to/armpl/lib/ with the appropriate directory paths for your build and armpl/lib directory, respectively.

  2. Set the configuration values, using:

    ARM_LIB=armpl_lp64
    F77=armflang
    F90=armflang
    FC=armflang
    CC=armclang
    CFLAGS="-O3 -g -D__PGI -mcpu=native"
    FFLAGS="-O3 -g -D__PGI -mcpu=native"
    export DEFS="__PGI"
  3. (Optional) Set the OpenMP variable if you want an OpenMP build:

    WITH_OPENMP=--enable-openmp
  4. Configure the Quantum Espresso build:

    ./configure --prefix=$BUILD_DIR $WITH_OPENMP ARCH=arm BLAS_LIBS="-L$ARM_LIB_DIR -l$ARM_LIB" FFT_LIBS="-L$ARM_LIB_DIR -l$ARM_LIB" F77=$F77 F90=$F90 FC=$FC CC=$CC CFLAGS="$CFLAGS" FFLAGS="$FFLAGS" LDFLAGS="$LDFLAGS"
  5. Edit the make.inc file and change the -D__FFTW3 flag to be -D__ARM_LIB flag:

    sed -i "s|FFTW3|ARM_LIB|" make.inc
  6. Make and install:

    make all
    make install
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