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Compilation and Installation

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Obtain and decompress SIESTA to the planned path.
    wget https://launchpadlibrarian.net/379220821/siesta-4.0.2.tar.gz
tar -xvf siesta-4.0.2.tar.gz
  3. Go to the directory generated after the decompression.
    cd siesta-4.0.2
  4. Create the directory.
    mkdir kpgcc_hmpi_compiler
  5. Go to the directory and execute the script.
    cd kpgcc_hmpi_compiler
bash ../Src/obj_setup.sh
  6. Perform the configuration.
    ../Src/configure CC=mpicc CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' FC=mpifort FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' --enable-mpi --build=arm-linux --prefix=/path/to/SIESTA/siesta-4.0.2/kpgcc_hmpi_compiler
  7. Modify the arch.make file.
    1. Open the arch.make file.
      vi arch.make
    2. Press i to enter the edit mode and modify lines 34, 35, 36, 38, 39, and 45.
      OPENBLAS_LIBS=/path/to/OPENBLAS/lib/libopenblas.a
#BLAS_LIBS=-lblas
#LAPACK_LIBS=-llapack
SCALAPACK_LIBS=/path/to/SCALAPACK/libscalapack.a
MATH_LIBS= -Wl,-rpath=/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -L/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -lmathlib -lm
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(OPENBLAS_LIBS) $(NETCDF_LIBS) $(MATH_LIBS)

      After performing 7.a, press Esc, type :set nu, and press Enter to display the line number.

    3. Press Esc, type :wq!, and press Enter to save the file and exit.
  8. Replace the config.guess and config.sub scripts in the Fox directory with the content provided in the URLs.
    cd /path/to/SIESTA/siesta-4.0.2/Src/FoX/config

    In the Fox directory, copy the content provided in the URL to replace the content of the config.guess and config.sub scripts.

    http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess

    http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub

  9. Perform the compilation and installation.
    make
  10. Set the environment variables.
    export PATH=/path/to/SIESTA/siesta-4.0.2/kpgcc_hmpi_compiler/:$PATH