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Information

Purpose: Ab initio electronic structure, Molecular Dynamics
Latest version: 4.1
License: Mixed - Free for academics users.
Website: https://departments.icmab.es/leem/siesta/ext-link

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).

 

 

SLURM Submit script example

For more information use the Job Script Generator.

siesta_example.slm
#!/bin/bash
#SBATCH -J siesta_example
#SBATCH -e siesta_example.err
#SBATCH -o siesta_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem=4G

module load apps/siesta/4.1
 
INPUT_DIR=$PWD
OUTPUT_DIR=$PWD

cd $SCRATCH
cp -r $INPUT_DIR/* $SCRATCH
mpijob siesta < siesta_example.inp > siesta_example.out
cp ./* $OUTPUT_DIR

 

Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation.
  • --ntasks: Number of processes requested for allocation.
  • --mem-per-cpu: Memory allocated per core.

 

 

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