Compilation and Installation

Procedure

Use PuTTY to log in to the server as the root user.
Run the following command to decompress the SIESTA package:
```
tar -xvf siesta-4.0.2.tar.gz
```
Run the following command to go to the directory generated after decompression:
```
cd siesta-4.0.2
```
Run the following commands to create a directory:
```
mkdir kpgcc_hmpi_compiler
```
Run the following commands to go to the directory and run the script:
```
cd kpgcc_hmpi_compiler
bash ../Src/obj_setup.sh
```

Run the following command to 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

Run the following commands to modify the arch.make file:

Open the arch.make file.
```
vi arch.make
```

Press i to enter the insert mode and modify lines 38, 39, and 45 of the file.

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) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) $(MATH_LIBS)

3. Press Esc, type :wq!, and press Enter to save the file and exit.

Run the following command to perform the compilation and installation:
```
make
```
Run the following command to configure the environment variables:
```
export PATH=/path/to/SIESTA/:$PATH
```

Parent topic: SIESTA 4.0.2 Porting Guide (CentOS 7.6)