Additions,modifications to be able to run simulator on computing cluster.

Dipolar Gas Simulator/+Scripts/run_on_cluster.m

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+%% This script is testing the functionalities of the Dipolar Gas Simulator
+%
+%  Important:  Run only sectionwise!! 
+
+%% - Create Simulator, Potential and Calculator object with specified options
+
+OptionsStruct = struct;
+
+OptionsStruct.NumberOfAtoms           = 1E6;
+OptionsStruct.DipolarPolarAngle       = pi/2;
+OptionsStruct.DipolarAzimuthAngle     = 0;
+OptionsStruct.ScatteringLength        = 86;
+
+OptionsStruct.TrapFrequencies         = [125, 125, 250];
+OptionsStruct.TrapDepth               = 5;
+OptionsStruct.BoxSize                 = 15;
+OptionsStruct.TrapPotentialType       = 'Harmonic';
+
+OptionsStruct.NumberOfGridPoints      = [64, 64, 48];
+OptionsStruct.Dimensions              = [40, 40, 20];
+OptionsStruct.CutoffType              = 'Cylindrical';
+OptionsStruct.SimulationMode          = 'ImaginaryTimeEvolution'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution'
+OptionsStruct.TimeStepSize            = 50E-6;                    % in s
+OptionsStruct.NumberOfTimeSteps       = 100;                      % in s
+OptionsStruct.EnergyTolerance         = 5E-10;
+
+OptionsStruct.JobNumber               = 6;
+OptionsStruct.SaveData                = true;
+OptionsStruct.SaveDirectory           = './Data';
+options                               = Helper.convertstruct2cell(OptionsStruct);
+clear OptionsStruct
+
+sim            = Simulator.DipolarGas(options{:});
+pot            = Simulator.Potentials(options{:});
+sim.Potential  = pot.trap(); % + pot.repulsive_chopstick();
+
+%-% Run Simulation %-%
+[Params, Transf, psi, V, VDk] = sim.run();

Dipolar Gas Simulator/bwhpc_matlab_gpe_sim.slurm

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+#!/bin/bash 
+########### Begin SLURM header ###########
+#Partition
+#SBATCH --partition=single
+# Request number of nodes and CPU cores per node for job
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --cpus-per-task=10
+#SBATCH --mem=8G 
+# Estimated wallclock time for job
+#SBATCH --time=02:00:00
+#SBATCH --job-name=simulation 
+#SBATCH --error=simulation.err
+#SBATCH --output=simulation.out 
+
+########### End SLURM header ##########
+
+echo "Working Directory:                    $PWD"
+echo "Running on host                       $HOSTNAME"
+echo "Job id:                               $SLURM_JOB_ID"
+echo "Job name:                             $SLURM_JOB_NAME"
+echo "Number of nodes allocated to job:     $SLURM_JOB_NUM_NODES"
+echo "Number of cores allocated to job:     $SLURM_JOB_CPUS_PER_NODE"
+
+
+# Load module 
+module load math/matlab/R2023a
+
+echo Directory is `pwd`
+echo "Initiating Job..."
+
+# Start a Matlab program
+matlab -nodisplay -nosplash -r "Scripts.run_on_cluster"
+
+# notice for tests
+echo "Job terminated successfully"
+
+exit