ICHEC Software
Information about software packages installed on the ICHEC systems.
ABINIT
Versions Installed
Stokes: 6.2.2 / 6.12.3
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.
License
ABINIT is available under the GNU General Public License.
Benchmarks
N/A.
Job Submission Example
#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
module load abinit
cd $PBS_O_WORKDIR
mpiexec abinit < MyInputFile > MyOutputFile
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
module load abinit
cd $PBS_O_WORKDIR
mpiexec abinit < MyInputFile > MyOutputFile
Additional Notes
To use a version of ABINIT load the relevant environment module:
module load abinit
Further information can be obtained at www.abinit.org/about/.