Added script to empirically profile memory usage and time for execution.

Dipolar-Gas-Simulator/+Helper/runWithProfiling.m

@@ -0,0 +1,57 @@
+function [varargout] = runWithProfiling(funcHandle, nOutputs, saveDirectory)
+%RUNWITHPROFILING Profile runtime and memory usage, and log stats to JSON file.
+%
+% Usage:
+%   [a, b, c, stats] = runWithProfiling(@() sim.run(), 3, './Results/');
+%
+% Inputs:
+%   funcHandle     - Function handle to run (e.g., @() sim.run())
+%   nOutputs       - Number of outputs expected from funcHandle
+%   saveDirectory  - Directory path to save stats JSON file
+%
+% Outputs:
+%   varargout      - Outputs of funcHandle (1 to nOutputs)
+%                  - Final output is a struct 'stats' with fields:
+%                       .runtime              - Wall-clock time (s)
+%                       .workspaceMemoryMB    - Total memory used (MB)
+%                       .timestamp            - ISO timestamp of run
+%                       .hostname             - System hostname
+
+    % Time the function
+    tStart = tic;
+    [varargout{1:nOutputs}] = funcHandle();
+    runtime = toc(tStart);
+
+    % Estimate workspace memory usage
+    try
+        vars = whos;
+        totalBytes = sum([vars.bytes]);
+        workspaceMemoryMB = totalBytes / 1e6;
+    catch
+        workspaceMemoryMB = NaN;
+    end
+
+    % Create stats struct
+    stats.runtime = runtime;
+    stats.workspaceMemoryMB = workspaceMemoryMB;
+    stats.timestamp = datestr(now, 'yyyy-mm-dd_HH-MM-SS');
+    [~, hostname] = system('hostname');
+    stats.hostname = strtrim(hostname);
+
+    % Save as JSON
+    try
+        if ~exist(saveDirectory, 'dir')
+            mkdir(saveDirectory);
+        end
+        filename = fullfile(saveDirectory, ['profiling_stats_', stats.timestamp, '.json']);
+        jsonStr = jsonencode(stats, 'PrettyPrint', true);
+        fid = fopen(filename, 'w');
+        fwrite(fid, jsonStr, 'char');
+        fclose(fid);
+    catch ME
+        warning('Failed to save profiling stats: %s', ME.message);
+    end
+
+    % Return stats
+    varargout{nOutputs + 1} = stats;
+end

Dipolar-Gas-Simulator/+Scripts/run_locally.m

@@ -3,7 +3,7 @@
 %  Important:  Run only sectionwise!! 
 
 %% - Create Simulator, Potential and Calculator object with specified options
-% - Imaginary-Time
+
 OptionsStruct = struct;
 
 OptionsStruct.NumberOfAtoms           = 40000;
@@ -19,11 +19,11 @@ OptionsStruct.Dimensions              = [30, 20, 20];
 OptionsStruct.UseApproximationForLHY  = true;
 OptionsStruct.IncludeDDICutOff        = true;
 OptionsStruct.CutoffType              = 'Cylindrical';
-OptionsStruct.SimulationMode          = 'EnergyMinimization'; % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
+OptionsStruct.SimulationMode          = 'EnergyMinimization';     % 'ImaginaryTimeEvolution' | 'RealTimeEvolution' | 'EnergyMinimization'
-OptionsStruct.GradientDescentMethod   = 'HeavyBall'; % 'HeavyBall' | 'NonLinearCGD' 
+OptionsStruct.GradientDescentMethod   = 'HeavyBall';           % 'HeavyBall' | 'NonLinearCGD' 
-OptionsStruct.MaxIterationsForGD      = 2E5;
+OptionsStruct.MaxIterationsForGD      = 1000;
-OptionsStruct.TimeStepSize            = 1E-4;            % in s
+OptionsStruct.TimeStepSize            = 1E-3;            % in s
-OptionsStruct.MinimumTimeStepSize     = 2E-10;           % in s
+OptionsStruct.MinimumTimeStepSize     = 1E-6;            % in s
 OptionsStruct.TimeCutOff              = 2E6;             % in s
 OptionsStruct.EnergyTolerance         = 5E-10;
 OptionsStruct.ResidualTolerance       = 1E-08;
@@ -33,16 +33,18 @@ OptionsStruct.PlotLive                = true;
 OptionsStruct.JobNumber               = 0;
 OptionsStruct.RunOnGPU                = false;
 OptionsStruct.SaveData                = true;
-OptionsStruct.SaveDirectory           = './Results/Data_3D/GradientDescent';
+OptionsStruct.SaveDirectory           = './Results/Data_3D/GradientDescent'; % './Results/Data_3D/AnisotropicTrap/Tilted0'
 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();
+NumberOfOutputs                       = 5;
+[Params, Transf, psi, V, VDk, stats]  = Helper.runWithProfiling(@() sim.run(), NumberOfOutputs, OptionsStruct.SaveDirectory);
+fprintf('Runtime: %.3f seconds\n', stats.runtime);
+fprintf('Memory used: %.2f MB\n', stats.workspaceMemoryMB);
 
 %% - Plot numerical grid
 % Plotter.visualizeSpace(Transf)

Dipolar-Gas-Simulator/bwhpc_matlab_gpe_sim_gpu.slurm

@@ -5,8 +5,9 @@
 # Request number of nodes and GPU for job
 #SBATCH --nodes=1
 #SBATCH --ntasks-per-node=1
-#SBATCH --gres=gpu:A40:1
+#SBATCH --cpus-per-task=4
-#SBATCH --mem=2G 
+#SBATCH --gres=gpu:1
+#SBATCH --mem=12G 
 # Estimated wallclock time for job
 #SBATCH --time=03:00:00
 #SBATCH --job-name=simulation