James: Created page with "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 th..."

2022-10-17T17:32:30Z

Created page with "The program is installed on PENZIAS. Before run the program please load the proper module file: <pre> module load gamess-us </pre> Below is a simple test input file named '''test_1.inp''' for GAMESS: <pre> ! 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 th..."

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The program is installed on PENZIAS. Before run the program please load the proper module file:
<pre>
module load gamess-us
</pre>

Below is a simple test input file named '''test_1.inp''' for GAMESS:
<pre>
! 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

</pre>
The SLURM start up script is given below.
<pre>
#!/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!'
</pre>

GAMESS-US - Revision history