Crystal

De acordo com o página do Crystal, “The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-hybrids). The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials”.

Versões Disponíveis

crystal/17_v1.0.2

Submissão de Jobs em Paralelo

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

#!/bin/bash
#SBATCH -t 15 -n 16 -N 2

module load crystal

export INPUT="crystal-mpi.inp"
export OUTPUT="*"

cp crystal-mpi.inp INPUT
job-nanny srun -n 16 Pcrystal

Para submeter o processo, basta usar o comando:

sbatch submit_paral_jobs.sh

Submissão de Jobs Seriais

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

#!/bin/bash
#SBATCH -t 15

module load crystal

export INPUT="crystal-serial.inp"
export OUTPUT="*"

job-nanny crystal < crystal-serial.inp

Para submeter o processo, basta usar o comando:

sbatch submit_serial_jobs.sh

Referências

Para informações adicionais sobre o software, consulte a página do Crystal.