ABINIT
Last Modified: 07/14 17:45
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.
Version
- 5.4.4
Authorized Users
- circe account holders
Platforms
- circe cluster
Running ABINIT Jobs on the Cluster
The following describes what is necessary to run ABINIT in the GridEngine Environment.
Modules
Abinit requires the following module file and some prerequisites to run:
- apps/abinit/5.4.4
- Prerequisites: compilers/pgi/7.0-7.x86_64 openmpi/1.2.6-x86_64-pgi-7.0-7
To run Abinit on the cluster, ensure that you use module initadd to make the changes persistent. See Modules for more information.
Job Script
The following job script will be adequate for running the current installation of ABINIT:
#!/bin/bash #$ -N <name_of_abinit_job> #$ -cwd #$ -pe ompi* <#_of_processors> #$ -l h_rt=hh:mm:ss #$ -j y #$ -o output.$JOB_ID sge_mpirun abinip < filelist.inp
ABINIT Documentation
Further information on using SGE (Sun GridEngine) and MPI can be found here.
