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Compilation and Installation

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Run the following command to go to the main program installation directory:
    cd /path/to/WANNIER90
  3. Run the following command to decompress the main program installation package:
    tar -xvf wannier90-3.1.0.tar.gz
  4. Run the following command to go to the directory generated after decompression:
    cd wannier90-3.1.0
  5. Run the following command to perform build Wannier90:
    cp ./config/make.inc.gfort ./make.inc
  6. Run the following commands to modify the make.inc file:
    1. Open the make.inc file.
      vi make.inc
    2. Press i to go to the insert mode.
      • Uncomment lines 7 and 8, and modify line 8 as follows:
        MPIF90 = mpif90
      • Modify line 10 as follows:
        FCOPTS = -O3 -march=armv8.2-a -mcpu=tsv110
      • Uncomment line 21 and modify it as follows:
        LIBDIR = /usr/lib64
      • Modify line 37 as follows:
        LIBS = -L$(LIBDIR) -llapack -lblas -Wl,-rpath=/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -L/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -lmathlib -lm
    3. Press Esc, type :wq!, and press Enter to save the file and exit.
  7. Run the following command to configure the environment variables of the mathlib library:
    export LD_LIBRARY_PATH=/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc:$LD_LIBRARY_PATH
  8. Run the following command to compile and install Wannie90:
    make -j 16

    After the compilation and installation are complete, two executable files postw90.x and wannier90.x are generated.