GAMESS

Description

According to the page of GAMESS, GAMESS (General Atomic and Molecular Electronic Structure System) is an ab initio molecular quantum chemistry program. It calculates SCF wave functions (RHF, ROHF, UHF, GVB, MCSCF) and correlation corrections (CI, MP2, Coupled-Cluster, DFT), along with molecular properties, gradients, and vibrational frequencies.

Available Versions

  • gamess/2018 (default)

  • gamess/2020

Important

GAMESS version 2018 requires at least 2 processes (PAR number) to run. It does not work in serial mode.

MPI Job Submission

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

Example Input File

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 for Multiple Molecules

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

Geometry Optimization

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

Frequency Calculation

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

References

See also