example_submission_scripts

example_hpc_submission_scripts/australia_nci_gadi.sh

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+#!/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

example_hpc_submission_scripts/australia_nci_gadi_gpu.sh

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+#!/bin/bash
+
+#PBS -q gpuvolta
+#PBS -l walltime=10:00:00
+#PBS -l ncpus=48
+#PBS -l ngpus=4
+#PBS -l mem=160GB
+#PBS -l jobfs=1GB
+#PBS -l wd
+
+# Load module, always specify version number.
+module load vasp/6.2.1
+
+# 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 -np $PBS_NGPUS --map-by ppr:1:numa vasp_std-gpu >vasp.log

example_hpc_submission_scripts/australia_pawsey_setonix.sh

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+#!/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