Compilation and Installation
Procedure
- Use PuTTY to log in to the server as the root user.
- Run the following command to go to the main program installation directory:
cd /path/to/WANNIER90
- Run the following command to decompress the main program installation package:
tar -xvf wannier90-3.1.0.tar.gz
- Run the following command to go to the directory generated after decompression:
cd wannier90-3.1.0
- Run the following command to perform build Wannier90:
cp ./config/make.inc.gfort ./make.inc
- Run the following commands to modify the make.inc file:
- Open the make.inc file.
vi make.inc
- 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$(LIBDIR) -llapack -lblas -Wl,-rpath=/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -L/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc -lmathlib -lm
- Uncomment lines 7 and 8, and modify line 8 as follows:
- Press Esc, type :wq!, and press Enter to save the file and exit.
- Open the make.inc file.
- Run the following command to configure the environment variables of the mathlib library:
export LD_LIBRARY_PATH=/path/to/KPGCC/gcc-9.3.1-2020.12-aarch64-linux/lib64/libhpc:$LD_LIBRARY_PATH
- 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.
Parent topic: Wannier90 3.1.0 Porting Guide (CentOS 7.6)