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#!/bin/bash

#PBS -l ncpus=4
#PBS -l mem=4GB
#PBS -l jobfs=1GB
#PBS -l walltime=10:00:00
#PBS -l software=lammps
#PBS -l wd

# Load module, always specify version number.
module load lammps/3Mar2015Sep2022

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

mpirun lmp_openmpi -i input_filename > output

#!/bin/bash

#PBS -l ncpus=96
#PBS -l mem=100GB
#PBS -l jobfs=1GB
#PBS -l walltime=10:00:00
#PBS -l software=lammps
#PBS -l wd

# Load module, always specify version number.
module load lammps/3Mar2015Sep2022

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

n=12
mpirun -map-by ppr:$((12/$n)):numa:PE=$n lmp_openmpi -sf omp -pk omp $n > output

#!/bin/bash

#PBS -P a99
#PBS -q gpuvolta
#PBS -l ncpus=24
#PBS -l ngpus=2
#PBS -l walltime=1:00:00
#PBS -l mem=32GB
#PBS -l jobfs=1GB
#PBS -l wd

# Load module, always specify version number.
module load lammps/3Mar202015Sep2022

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

ngpus=$(( PBS_NGPUS<4?PBS_NGPUS:4 )) 

mpirun -np $PBS_NCPUS lmp_openmpi -sf gpu -pk gpu $ngpus -i input_filename > output