Sweep TempEta (friction case 1) config

UI/config_job_params.m

@@ -4,7 +4,7 @@
 % GNU/GPL-3.0-or-later.
 
 % describe the job
-job_name = 'SweepTempInt0';
+job_name = 'SweepTempEta';
 proj_name = 'Pyrazine'; % Folder under which MD results will be saved
 
 % Enable and config distributed computing (for using a job scheduler such
@@ -14,5 +14,5 @@ dist_comp_cmd = 'sbatch ~/pigle_sweep_slurm_submit.peta4-skylake';
 n_cores_available = 8; %  How many parallel processes can be used on the target machine
 
 % Define the parameter space and values to be probed.
-sweepParams = {'T'};
-sweepVal = {{ 100,140,200,250,300,320,340,370,400}};
+sweepParams = {'A_eta','T'};
+sweepVal = {{0.1 0.3 1 3 10},{ 100,140,200,250,300,320,340,370,400}};

UI/pigle_ui.m

@@ -8,10 +8,10 @@ theta_enabled = 0;      % Should rotational motion of the adsorbates be included
 zero_p_init = 0;        % set initial momentum be set to zero? (if set to 0, p_init will correspond to thermal distribution)
 interactions_active = 0;% Should rotational motion of the adsorbates be included
 N_runs = 1;             % How many runs of the simultion to perform 
-run_parallel = 0;       % Use parralell computing?
+run_parallel = 1;       % Use parralell computing?
 
 % Specify dK as a 2D vector, 3rd dim is azimuths.
-dK = [0:0.1:1 1.2:0.2:2 2.5:0.5:5];
+dK = [0.2:0.1:1 1.2:0.2:2 2.5:0.25:5];
 azim_1 = [1 0];
 azim_2 = [1 1];
 
@@ -24,7 +24,7 @@ beam_ki = 3.3977; % Angstrom ^{-1}
 sample_time = 5e-4;       % time step for simulation, ps
 sample_time_clist = 1e-3; % time step for results
 isf_sample_time = 5e-2;   % ISF time interval, ps
-thermalizing_time = 15;   % time at the begining of the simulation to allow thermalization
+thermalizing_time = 20;   % time at the begining of the simulation to allow thermalization
 stop_time = 1024*10;     % total time of the simulation
 
 % N_steps and N_ISF_steps are calculated after PIGLE adjusts the requested time parameters