Gaussian works in principle on one node. The 'Linda' software package responsible for MPI was not procured after analyses of the scaling (benchmarking). As a result, a maximum of 12 cores (2 CPU á 6 cores) can be claimed for Gaussian jobs.

#!/bin/bash
#PBS -N gaussian 
#PBS -l select=1:ncpus=12:mem=2gb
#PBS -m abe
## Customise and remove second hash:
##PBS -M Your [dot] Mailadresse [at] tu-freiberg [dot] de (Ihre[dot]Mailadresse[at]tu-freiberg[dot]de) 
#PBS -o gaussian_pbs.out 
#PBS -e gaussian_pbs.err 

module add gaussian 
PBS_O_WORKDIR=$SCRATCH/gaussian-files 
cd $PBS_O_WORKDIR 
g16 < ./fe48a.com

Note: If no Gaussian version is specified, as in the script above, the highest version in the module system is loaded (gaussian/16b01-sse4). Executable is called g16. Another form is the direct version specification, e.g. 'module add gaussian/09e01'; executable is g09

#!/bin/bash

## options for requesting resources
## select - number of chunks (should be number of cores you want to use)
## ncpus - cores per chunk (should be 1)
## mem - requested memory per chunk
## place - how to distribute jobs across the machine (should be free or scatter)
#PBS -l select=32:ncpus=1:mem=250mb,place=free


## walltime - requested run-time of the job
#PBS -l walltime=24:00:00


## queue the job should be submitted to
## 'default' queue direct the job automatically
#PBS -q default


## supress requeueing
#PBS -r n

## location of the output of the job files
##PBS -W sandbox=PRIVATE

## Name of the Job, name is used for the output files and the 'job name' in qstat

#PBS -N caseName

## Job files are placed in ~/pbs.JOBID directory while job is running and copied afterwards to working directory

##PBS -e $PBS_JOBNAME_err.log
##PBS -o $PBS_JOBNAME_out.log

## Select the OpenFOAM Version you want to use, see "module av openfoam" for more
## OpenFOAM v1712
module add openfoam/gcc/7.1.0/v1712
## OpenFOAM 5.x
# module add openfoam/gcc/7.1.0/5.x

## execute mpi job
mpirun simpleFoam -case /scratch/username/path/to/case -parallel

#!/bin/bash
#PBS -N Ansys
#PBS -l select=1:ncpus=12:mem=2GB:mpiprocs=12
#PBS -m abe
## Customise and remove second hash:
##PBS -M Your [dot] Mailadresse [at] tu-freiberg [dot] de (Ihre[dot]Mailadresse[at]tu-freiberg[dot]de)

module load ansys/18.2
module load intel/impi


cd $PBS_O_WORKDIR
CORES=`cat $PBS_NODEFILE | wc -l`
 

export ANSYSLMD_LICENSE_FILE={port}@{licence server} # optional
 

fluent 3ddp -mpi=intel -cnf=$PBS_NODEFILE -g -t$CORES -i inputfile > outfile

Please do not use parameters such as "-np" when calling "mpirun". OpenMPI was built against the task management libraries of PBS and gets all parameters automatically from the runtime environment of the job.

#!/bin/bash
#PBS -N MPI
#PBS -l select=10:ncpus=1:mem=2gb:mpiprocs=1
#PBS -l walltime=24:00:00
#PBS -m abe
## Customise and remove second hash:
##PBS -M Your [dot] Mailadresse [at] tu-freiberg [dot] de (Ihre[dot]Mailadresse[at]tu-freiberg[dot]de)
#PBS -o MPI-Test_pbs.out
#PBS -e MPI-Test_pbs.err


module add openmpi/gcc/9.1.0/4.1.5

cd $PBS_O_WORKDIR


mpirun ./Program.exe

#!/bin/bash
#PBS -l select=2:ncpus=4:mpiprocs=4:mem=6gb,walltime=2:00:00
#PBS -r n
#PBS -m abe
## Customise and remove second hash:
##PBS -M Your [dot] Mailadress [at] tu-freiberg [dot] de (Ihre[dot]Mailadresse[at]tu-freiberg[dot]de)

# Sample input files can be found here:
# http://winserv.imfd.tu-freiberg.de:2080/v6.12/books/exa/default.htm
JOBNAME="example" # = Name base of the input file
WORKDIR="$SCRATCH/$PBS_JOBID"
LINKNAME="panfs_$PBS_JOBID"

echo "ABAQUS JOB: $JOBNAME"
echo "Loading modules"
module add abaqus/2019
NCPUSTOT=`qstat -f $PBS_JOBID | sed -n -e 's/ //g' -e 's/Resource_List.ncpus=//p'`
mkdir -v "$WORKDIR"
cd "$PBS_O_WORKDIR"
ln -v -s "$WORKDIR" "$LINKNAME"
cd "$WORKDIR"
cp -v -t ./ "$PBS_O_WORKDIR"/"$JOBNAME".inp
EXEC="abaqus interactive job=$JOBNAME cpus=$NCPUSTOT"
echo "running: $EXEC"
$EXEC
mv -v -f -t "$PBS_O_WORKDIR" "$JOBNAME".*
rm -v -f *
cd "$PBS_O_WORKDIR"
rmdir -v "$WORKDIR"
rm -v -f "$LINKNAME"
echo "finished"

#!/bin/bash
#PBS -N Name
#PBS -l select=1:ncpus=4:mem=15gb:mpiprocs=4
#PBS -l walltime=48:00:00
#PBS -l place=pack
#PBS -q short
#PBS -m abe
## Customise and remove second hash:
##PBS -M Your [dot] Mailadresse [at] tu-freiberg [dot] de (Ihre[dot]Mailadresse[at]tu-freiberg[dot]de)
#PBS -o orca.out
#PBS -e orca.err

module load openmpi/gcc/7.1.0/2.1.1
module load orca/4.0.1

cd $PBS_O_WORKDIR
/trinity/shared/applications/orca/4.0.1/bin/orca inputfile >>outputfile.out