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Commit 8b2885fa authored by benno's avatar benno
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Sweep TempEta (friction case 1) config

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......@@ -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}};
......@@ -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
......
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