queues

diff_hpc_templates/australia_nci_gadi.sh

@@ -0,0 +1,15 @@
+#!/bin/bash
+
+#PBS -l walltime=1:00:00
+#PBS -l mem=10gb
+#PBS -l ncpus=8
+#PBS -l software=vasp
+#PBS -l wd
+
+# Load module, always specify version number.
+module load vasp/5.4.4
+
+# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
+# needs access to `/scratch/ab12/` and `/g/data/yz98/`
+
+mpirun vasp_std >vasp.log

diff_hpc_templates/australia_nci_gadi_gpu.sh

@@ -0,0 +1,20 @@
+#!/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/15Sep2022
+
+# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
+# needs access to `/scratch/ab12/` and `/g/data/yz98/`
+
+ngpus=$(( PBS_NGPUS<4?PBS_NGPUS:4 ))
+
+mpirun -np $PBS_NCPUS lmp_openmpi -sf gpu -pk gpu $ngpus -i input_filename > output

diff_hpc_templates/australia_pawsey_setonix.sh

@@ -0,0 +1,20 @@
+#!/bin/bash -l
+##SBATCH --nodes=1
+#SBATCH --ntasks=32
+#SBATCH --ntasks-per-node=32
+#SBATCH --cpus-per-task=1
+#SBATCH --account=pawsey0380
+#SBATCH --job-name=TSR_RATTLE_struct_1871_2_Mn_8.sh
+#SBATCH --time=4:00:00
+#SBATCH --partition=work
+#SBATCH --export=NONE
+#SBATCH --mem=32GB
+##SBATCH --exclusive
+
+module load vasp/5.4.4
+cd "$PBS_O_WORKDIR"
+
+ulimit -s unlimited
+run_cmd="srun --export=ALL -N 1 -n 32"
+
+$run_cmd vasp_std &> vasp.log