ABINIT

Description

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.

How to Access ABINIT

NERSC uses modules to manage access to software. To use the default version of ABINIT, type:

% module load abinit

Using ABINIT on Hopper

There are two ways of running abinit on Hopper: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script for ABINIT on Hopper

#PBS -N myjob 
#PBS -q debug
#PBS -l mppwidth=16
#PBS -l walltime=00:30:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load abinit 

aprun -n 16 abinit < test.files >& test.log

Then submit the job script using the qsub command, e.g., assuming the job script name is test_abinit.pbs:

% qsub test_abinit.pbs 

Sample Interactive Batch Script for ABINIT on Hopper

To request an interactive batch session, issue the command (e.g., requesting 8 PEs):

% qsub -I -V -q interactive -l mppwidth=8 

When the batch session is returned to you, issue the following commands:

% cd $PBS_O_WORKDIR 
% module load abinit 
% aprun -n 8 abinit < test.files >& test.log

Using ABINIT on Carver

A sample batch script for Carver:

#PBS -l nodes=2:ppn=8,walltime=0:30:00
#PBS -N test
#PBS -j oe 
#PBS -q debug
#PBS -V

cd $PBS_O_WORKDIR 
module load abinit 

mpirun -np 16 abinit < test.files >& test.log

Documentation 

ABINIT Documentation

Compilation Instructions

Some advanced users may be interested in tweaking the Abinit build parameters and building Abinit themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the build instructions for the Abinit module are listed below. The following procedure was used to build Abinit 6.8.2 on Hopper.

% module swap PrgEnv-pgi PrgEnv-gnu

% module swap gcc gcc/4.5.2

% module load netcdf atompaw etsf_io wannier90 libxc

% ./configure -prefix="`pwd`/.." FC=ftn CC=CC CXX=CC FCFLAGS="-O3" CFLAGS="-O3" CXXFLAGS="-O3" --with-fc-vendor=gnu --enable-mpi --enable-mpi-io="yes" --enable-mpi-trace="no" --with-mpi-level=2 --with-linalg-flavor=custom --with-etsf-io-libs="$ETSF_IO" --with-etsf-io-incs="-I$ETSF_IO_DIR/include/gcc" --with-netcdf-libs="-L$CRAY_NETCDF_DIR/netcdf-gnu/lib/45 -lnetcdf -lnetcdff -lnetcdf_c++ -lnetcdf_c++4" --with-netcdf-incs="-I$CRAY_NETCDF_DIR/netcdf-gnu/include/45" --with-libxc-libs="$LIBXC" --with-libxc-incs="-I$LIBXC_DIR/include" --with-atompaw-libs="$ATOMPAW" --with-atompaw-bins="$ATOMPAW_DIR/bin" --with-wannier90-libs="$WANNIER90" --with-wannier90-bins="$WANNIER90_DIR/bin"

% make

% make install

Availability