Gamess

De acordo com o página do Gamess, “GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar relativity corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials or model core potentials, so that essentially the entire periodic table can be considered.”.

Versões Disponíveis

  • gamess/2018 (default)

  • gamess/2020

Importante

A versão 2018 do Gamess precisa de ao menos 2 processos (-n 2) para ser executado. Essa versão não funciona serialmente no cluster. Lembrando que sempre se deve escolher um valor PAR de processos.

Submissão de Jobs em Paralelo

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

#!/bin/bash
#SBATCH -t 23:00:00 -n 16

export INPUT="gamess-parallel.inp"
export OUTPUT="*"

module load gamess/2018
job-nanny gamess.sh gamess-parallel.inp

Para submeter o processo, basta usar o comando:

sbatch submit_paral_jobs.sh

Referências

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