GAMESS

Descrição

De acordo com a página do GAMESS, GAMESS (General Atomic and Molecular Electronic Structure System) é um programa para química quântica molecular ab initio. Calcula funções de onda SCF (RHF, ROHF, UHF, GVB, MCSCF) e correções de correlação (CI, MP2, Coupled-Cluster, DFT), além de propriedades moleculares, gradientes e frequências vibracionais.

Versões Disponíveis

  • gamess/2018 (default)

  • gamess/2020

Importante

A versão 2018 do GAMESS precisa de ao menos 2 processos (número PAR) para ser executada. Não funciona em modo serial.

Submissão de Jobs MPI

submit_gamess_mpi.sh
#!/bin/bash
#SBATCH -J gamess_mpi
#SBATCH -N 2
#SBATCH --ntasks-per-node=14
#SBATCH -t 23:00:00
#SBATCH --mem-per-cpu=4G

export INPUT="gamess.inp"
export OUTPUT="*.dat *.log"

module load gamess/2018

job-nanny gamess.sh gamess.inp

Exemplo de Arquivo de Entrada

gamess.inp
$CONTRL SCFTYP=RHF RUNTP=ENERGY RUNTYP=ENERGY COORD=UNIQUE UNITS=ANGS
        MAXIT=200 MULT=1 ICHARG=0 $END
$SYSTEM TIMLIM=525600 MEMORY=8000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
Water molecule
C1
O     8.0   0.0000000000   0.0000000000   0.0000000000
H     1.0   0.0000000000   0.7570000000   0.5860000000
H     1.0   0.0000000000  -0.7570000000   0.5860000000
$END

Job Array para Múltiplas Moléculas

submit_gamess_array.sh
#!/bin/bash
#SBATCH -J gamess_array
#SBATCH --array=1-10
#SBATCH -N 1
#SBATCH --ntasks=2
#SBATCH -t 12:00:00
#SBATCH --mem=8G

MOLECULES=(
    "h2o"
    "ch4"
    "c2h4"
    "c6h6"
    "nh3"
    "co2"
    "ch3oh"
    "c2h5oh"
    "h2co"
    "ccl4"
)

MOL=${MOLECULES[$SLURM_ARRAY_TASK_ID-1]}
export INPUT="${MOL}.inp"
export OUTPUT="${MOL}_results/"

module load gamess/2018

mkdir -p ${MOL}_results
cd ${MOL}_results
cp ../${MOL}.inp .

job-nanny gamess.sh ${MOL}.inp

Otimização de Geometria

submit_gamess_opt.sh
#!/bin/bash
#SBATCH -J gamess_opt
#SBATCH -N 2
#SBATCH --ntasks-per-node=14
#SBATCH -t 48:00:00
#SBATCH --mem-per-cpu=4G

export INPUT="optimize.inp"
export OUTPUT="*.dat *.log"

module load gamess/2020

job-nanny gamess.sh optimize.inp
optimize.inp
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=UNIQUE UNITS=ANGS
        MAXIT=200 MULT=1 ICHARG=0 $END
$SYSTEM TIMLIM=525600 MEMORY=8000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$STATPT OPTTOL=1E-5 NSTEP=100 $END
$DATA
Ethylene optimization
C1
C     6.0   0.000000   0.000000   0.000000
C     6.0   0.000000   0.000000   1.340000
H     1.0   0.000000   0.920000  -0.540000
H     1.0   0.000000  -0.920000  -0.540000
H     1.0   0.000000   0.920000   1.880000
H     1.0   0.000000  -0.920000   1.880000
$END

Cálculo de Frequências

submit_gamess_freq.sh
#!/bin/bash
#SBATCH -J gamess_freq
#SBATCH -N 2
#SBATCH --ntasks-per-node=14
#SBATCH -t 36:00:00
#SBATCH --mem-per-cpu=4G

export INPUT="freq.inp"
export OUTPUT="*.dat *.log"

module load gamess/2020

job-nanny gamess.sh freq.inp
freq.inp
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN COORD=UNIQUE UNITS=ANGS
        MAXIT=200 MULT=1 ICHARG=0 $END
$SYSTEM TIMLIM=525600 MEMORY=8000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$FORCE METHOD=SEMINUM VIBANL=.TRUE. $END
$DATA
Water frequencies
C1
O     8.0   0.0000000000   0.0000000000   0.0000000000
H     1.0   0.0000000000   0.7570000000   0.5860000000
H     1.0   0.0000000000  -0.7570000000   0.5860000000
$END

Referências

Ver também