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.