GAMESS-US

The program is installed on PENZIAS. Before run the program please load the proper module file:

module load gamess-us

Below is a simple test input file named test_1.inp for GAMESS:

!  test_1
!    1-A-1 CH2    RHF geometry optimization using GAMESS.
!
!    Although internal coordinates are used (COORD=ZMAT),
!    the optimization is done in Cartesian space (NZVAR=0).
!    This run uses a criterion (OPTTOL) on the gradient
!    which is tighter than default, but very safe.
!
!    This job tests the sp integral module, the RHF module,
!    and the geometry optimization module.
!
!    Using the default search METHOD=STANDARD,
!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
!    FINAL E= -37.2351919062, 7 iters, RMS grad= .0202617
!    FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100
!    FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519
!    FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615
!    FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067
!    FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004
!
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
 $SYSTEM TIMLIM=1 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv  2

C
H  1 rCH
H  1 rCH  2 aHCH

rCH=1.09
aHCH=110.0
 $END
 

The SLURM start up script is given below.

#!/bin/bash
# This script runs a 4-cpu GAMESS-US job
# with the 4 cpus packed onto a single compute node 
# to ensure that it will run as an SMP parallel job.
#SBATCH --partition production
#SBATCH --job-name geom
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --mem=7680

# print out name of master execution host (compute node)
echo ""
echo -n ">>>> SLURM Master compute node is: "
hostname

# set the working directory

cd $SLURM_SUBMIT_DIR

# set the name and location of the GAMESS-US scratch directory
# on the compute node.  This is where one needs to go
# to remove left-over script files.
# the following 6 lines set up the scratch directory for large files on each node and separate scratch directory for  small files in user 
# own main directory. Do not modify and/or remove below 6 lines of code. 

export MY_SCRDIR=`whoami;date '+%m.%d.%y_%H:%M:%S'`
export MY_SCRDIR=`echo $MY_SCRDIR | sed -e 's; ;_;'`
export SCR=/state/partition1/gamess_scr/${MY_SCRDIR}_$$
export USERSCR=$PWD/scr
mkdir -p $SCR
mkdir -p $USERSCR
  
# start of the  job. 

gamess 01 test_1.inp -n 4 > test_1.out

# remove the scratch directory before terminating

/bin/rm -rf $SCR

echo 'Job is done!'