Compiling and Installing ABINIT

Procedure

Use PuTTY to log in to the server as the root user.

Run the following commands to set environment variables:

export MPI_HOME=$MPI_DIR
export CPPFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include"
export CFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include "
export CXXFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include "
export FCFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include"
export FFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include"
export LDFLAGS=" -L/path/to/HDF5/lib -L/path/to/PNETCDF/lib -L/path/to/NETCDF/lib"

Run the following commands to create an extral directory for storing third-party math libraries:
```
cd /path/to/ABINIT
mkdir extral
```
Upload the following software packages to the extral directory:
- atompaw-4.0.1.0.tar.gz
- bigdft-1.7.1.25.tar.gz
- libxc-3.0.0.tar.gz
- wannier90-2.0.1.1.tar.gz
Run the following command to decompress the ABINIT installation package:
```
tar -zxvf abinit-8.10.3.tar.gz
```
Run the following command to go to the directory generated after the decompression:
```
cd abinit-8.10.3
```
Run the following commands to create and access the directory for compiling the ABINIT software:
```
mkdir build
cd build
```

Run the following command to perform the configuration:

../configure FC=mpif90 --enable-mpi --with-mpi-prefix=/path/to/OPENMPI/ --with-dft-flavor="libxc+atompaw" --with-trio-flavor="netcdf" --with-tardir=/path/to/ABINIT/extral --with-netcdf-incs="-I/path/to/NETCDF/include" --with-netcdf-libs="-L/path/to/NETCDF/lib -lnetcdf -L/path/to/NETCDF/lib -lnetcdff" FCFLAGS="-g -O2 -ffree-line-length-none" --with-linalg-libs="-L/path/to/OPENBLAS/ -lblas -llapack"

Run the following commands to perform the compilation and installation:
```
FC=mpif90 CC=mpicc CXX=mpicxx make multi multi_nprocs=96
```

Run the following commands to add the environment variables:

export ABI_TESTS=/path/to/ABINIT/abinit-8.10.3/tests/
export ABI_TUTORIAL=$ABI_TESTS/tutorial/
export ABI_TUTORESPFN=$ABI_TESTS/tutorespfn/
export ABI_TUTOPARAL=$ABI_TESTS/tutoparal/
export ABI_TUTOPLUGS=$ABI_TESTS/tutoplugs/
export ABI_PSPDIR=$ABI_TESTS/Psps_for_tests/
export PATH=/path/to/ABINIT/abinit-8.10.3/build/src/98_main/:$PATH

Parent topic: ABINIT 8.10.3 Porting Guide (CentOS 7.6)