Purpose: Ab initio electronic structure, Molecular Dynamics
Latest version: 4.1
License: Free of use for academics users
Mixed
Website: https://departments.icmab.es/
SIESTA is a program for ab initio electronic structure and molecular dynamics of solids and molecules.
SIESTA applies DFT hamiltonians (LDA, GGA) to strictly localized numerical basis sets and non-local pseudopotentials to obtain electronic structures. From these it can compute solid properties (band structure, DOS, k-space sampling, dielectric polarisation, phonons), perform Born-Oppenheimer molecular dynamics (NVT and NPT), and, in recent versions, Van der Waals potentials and ballistic electron transport properties (TranSIESTA).
#!/bin/bash #SBATCH -J siesta_example #SBATCH -e siesta_example.%j.err #SBATCH -o siesta_example.%j.out #SBATCH -p std #SBATCH -n 1 #SBATCH -t 0-02:00 module load apps/siesta/4.1 ## # Modify the input and output files! INPUT_FILE=siesta_example.inp OUTPUT_FILE=siesta_example.out ## # You don't need to modify nothing more cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH} cd ${SCRATCH} srun siesta < ${INPUT_FILE} > ${OUTPUT_FILE} cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR}
Sbatch options:
The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.
- -J: Name for the job's allocation.
- -e: Name of the stderr redirection filename.
- -o: Name of the stdout redirection filename.
- -p: Name of the partition (queue) where the job will be submitted.
-n: Number of tasks.
- -c: Number of cores per task.
- -t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.