From 1ba92202acea35a91df75f458266383d99aa6fdc Mon Sep 17 00:00:00 2001
From: Han Lin Mai <h.mai@mpie.de>
Date: Tue, 1 Oct 2024 15:08:33 +0200
Subject: [PATCH] example_submission_scripts

---
 .../australia_nci_gadi.sh                      | 15 +++++++++++++++
 .../australia_nci_gadi_gpu.sh                  | 18 ++++++++++++++++++
 .../australia_pawsey_setonix.sh                | 17 +++++++++++++++++
 3 files changed, 50 insertions(+)
 create mode 100644 example_hpc_submission_scripts/australia_nci_gadi.sh
 create mode 100644 example_hpc_submission_scripts/australia_nci_gadi_gpu.sh
 create mode 100644 example_hpc_submission_scripts/australia_pawsey_setonix.sh

diff --git a/example_hpc_submission_scripts/australia_nci_gadi.sh b/example_hpc_submission_scripts/australia_nci_gadi.sh
new file mode 100644
index 0000000..cea1db9
--- /dev/null
+++ b/example_hpc_submission_scripts/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
\ No newline at end of file
diff --git a/example_hpc_submission_scripts/australia_nci_gadi_gpu.sh b/example_hpc_submission_scripts/australia_nci_gadi_gpu.sh
new file mode 100644
index 0000000..af918e0
--- /dev/null
+++ b/example_hpc_submission_scripts/australia_nci_gadi_gpu.sh
@@ -0,0 +1,18 @@
+#!/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 $PBS_NGPUS --map-by ppr:1:numa vasp_std-gpu >vasp.log
\ No newline at end of file
diff --git a/example_hpc_submission_scripts/australia_pawsey_setonix.sh b/example_hpc_submission_scripts/australia_pawsey_setonix.sh
new file mode 100644
index 0000000..983c707
--- /dev/null
+++ b/example_hpc_submission_scripts/australia_pawsey_setonix.sh
@@ -0,0 +1,17 @@
+#!/bin/bash -l
+##SBATCH --nodes=1
+#SBATCH --ntasks=32
+#SBATCH --ntasks-per-node=32
+#SBATCH --cpus-per-task=1
+#SBATCH --account=pawsey0380
+#SBATCH --job-name=TSR_RATTLE_struct_1871_2_Mn_8.sh
+#SBATCH --time=4:00:00
+#SBATCH --partition=work
+#SBATCH --export=NONE
+#SBATCH --mem=32GB
+##SBATCH --exclusive
+module load vasp/5.4.4
+cd "$PBS_O_WORKDIR"
+ulimit -s unlimited
+run_cmd="srun --export=ALL -N 1 -n 32"
+$run_cmd vasp_std &> vasp.log
\ No newline at end of file