A computational materials science program primarily designed to compute the electronic structure, charge density and total energy in systems such as molecules or periodic solids.
ABINIT requires an environment module
In order to use ABINIT, you must first load the appropriate environment module:
module load gnu openmpi
ABINIT is a computational materials science program which is primarily designed to compute the electronic structure, charge density and total energy in systems such as molecules or periodic solids. The program uses Density Functional Theory to perform its calculations with pseudopotentials and a plane wave basis.
Using ABINIT on RCC Resources#
On the HPC login nodes, ABINIT can be accessed by loading the gnu and openmpi modules. The ABINIT executable can then be run. Detailed instructions on how to run ABINIT itself can be found at the official website's new users guide and the new user tutorial as well as under the documentation heading at the main website.
Running ABINIT on HPC#
To run ABINIT on HPC, first load the gnu-openmpi module (ABINIT is a component of this module). Then run ABINIT by typing
the abinit command followed by the appropriate list of files. In the example below, replace
[FILES AND OPTIONS]
with the appropriate list of input files and program options for your job. Note that there are several different programs
included in ABINIT along with the main abinit executable. In order to run these, replace the call to
abinit below with
a call to the component program of ABINIT you wish to run.
Running ABINIT in Parallel on HPC#
ABINIT can also be run in parallel using the SLURM scheduler. As an example, one could write a simple slurm submission script to run
abinit executable in parallel on 4 nodes with the following script: