Exciting

De acordo com a página do Exciting, “exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory”.

Versões Disponíveis

exciting/carbon

Submissão de Jobs em Paralelo

Crie um arquivo chamado, por exemplo, submit_paral_jobs.sh.

#!/bin/bash
#SBATCH -t 30-00 -n 8

ulimit -s unlimited

module load exciting/carbon
export WAIT_CHECKPOINT="300"

export INPUT="input.xml"
export OUTPUT="*"

job-nanny srun -n 8 excitingmpi

Para submeter o processo, basta usar o comando:

sbatch submit_paral_jobs.sh

Referências

Para informações adicionais sobre o software, consulte a documentação do Exciting.