From 25e8e944acea8068c1b61b9d26f336d56094a20b Mon Sep 17 00:00:00 2001
From: Karthik Chandrashekara <karthik@physi.uni-heidelberg.de>
Date: Tue, 6 May 2025 19:42:41 +0200
Subject: [PATCH] Shell script to run solver for determining the phase
 transition boundary on the cluster

---
 .../submit_jobs_for_phase_boundary.sh         | 59 +++++++++++++++++++
 1 file changed, 59 insertions(+)
 create mode 100644 Dipolar-Gas-Simulator/submit_jobs_for_phase_boundary.sh

diff --git a/Dipolar-Gas-Simulator/submit_jobs_for_phase_boundary.sh b/Dipolar-Gas-Simulator/submit_jobs_for_phase_boundary.sh
new file mode 100644
index 0000000..df60bde
--- /dev/null
+++ b/Dipolar-Gas-Simulator/submit_jobs_for_phase_boundary.sh
@@ -0,0 +1,59 @@
+# ----------- Define scan ranges -----------
+
+# Use space-separated floating-point/integer values
+SCATTERING_LENGTH_RANGE="[79.0 80.0 81.0 82.0 83.0 84.0 85.0 86.0 87.0 88.0 89.0 90.0]"
+POLAR_ANGLE_RANGE="[20.0]"
+AZIMUTHAL_ANGLE_RANGE="[0.0]"
+NUM_ATOMS_LIST="[50000 140000 220000 310000 400000 480000 570000 660000 740000 830000 920000 1000000]"
+CHUNK_SIZE=4
+
+# ----------- Count total combinations for SLURM array -----------
+
+# Strip brackets for Bash processing (for counting only)
+scatteringLengths=($(echo "$SCATTERING_LENGTH_RANGE" | tr -d '[],')) 
+polarAngles=($(echo "$POLAR_ANGLE_RANGE" | tr -d '[],')) 
+azimuthalAngles=($(echo "$AZIMUTHAL_ANGLE_RANGE" | tr -d '[],')) 
+numAtoms=($(echo "$NUM_ATOMS_LIST" | tr -d '[],')) 
+
+# Ensure SCATTERING_LENGTH_RANGE and NUM_ATOMS_LIST have the same number of elements
+if [ ${#scatteringLengths[@]} -ne ${#numAtoms[@]} ]; then
+  echo "Error: SCATTERING_LENGTH_RANGE and NUM_ATOMS_LIST must have the same number of elements."
+  exit 1
+fi
+
+# Calculate the total number of jobs
+totalJobs=$((${#scatteringLengths[@]} * ${#polarAngles[@]} * ${#azimuthalAngles[@]}))
+numArrayJobs=$(( (totalJobs + CHUNK_SIZE - 1) / CHUNK_SIZE ))
+
+echo "Total number of jobs: $totalJobs"
+echo "Number of SLURM array jobs: $numArrayJobs"
+echo "Running SLURM job array from 1 to ${numArrayJobs}"
+
+# ----------- Submit SLURM array job -----------
+
+sbatch --export=SCATTERING_LENGTH_RANGE="$SCATTERING_LENGTH_RANGE",POLAR_ANGLE_RANGE="$POLAR_ANGLE_RANGE",AZIMUTHAL_ANGLE_RANGE="$AZIMUTHAL_ANGLE_RANGE",NUM_ATOMS_LIST="$NUM_ATOMS_LIST",CHUNK_SIZE=$CHUNK_SIZE << EOF
+#!/bin/bash
+#SBATCH --partition=gpu-single
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --cpus-per-task=8
+#SBATCH --gres=gpu:1
+#SBATCH --mem=16G
+#SBATCH --time=04:00:00
+#SBATCH --job-name=simulation
+#SBATCH --error=simulation_%A_%a.err
+#SBATCH --output=simulation_%A_%a.out
+#SBATCH --array=1-${numArrayJobs}
+
+# Load MATLAB
+module load math/matlab/R2023a
+
+echo "Initiating Job..."
+
+# Run MATLAB wrapper with this batch index
+matlab -nodisplay -nosplash -r "Scripts.run_hybrid_worker_wrapper(\$SLURM_ARRAY_TASK_ID)"
+
+echo "Job terminated successfully"
+
+exit
+EOF
\ No newline at end of file