Commands & Concepts¶
- Create lattice [1]
- Initialize spin values
- Select app style: diffusion (a model for vacancy diffusion)
- Select solve style: tree (stores event probabilities in binary tree)
- Set kT: temperature/energy relevant to diffusion model
- Request output text/images for analysis
- dump text and/or dump image
- Choose diag style
- energy (running energy tally for entire lattice)
spparks input file¶
Run spparks:
# SPPARKS 'diffusion' model for modeling vacancy diffusion # let N=128 # Simulation temperature # kT="1.0" # Volume fraction of voids # F="0.1" spk_flame.gnu -var kT $kT -var N $N -var F $F < vacancy_diffusion.in
Download 'vacancy_diffusion.in'# SPPARKS vacancy 'diffusion' model # let N=128 # Simulation temperature # kT="1.0" # Volume fraction of voids # F="0.1" # spk_flame.gnu -var kT $kT -var N $N -var F $F < vacancy_diffusion.in seed 56689 app_style diffusion linear hop # 2d lattice; Each site has 8 neighbors dimension 2 lattice sq/8n 1.0 # Define lattice extent called 'square'; region square block 0 ${N} 0 ${N} -1.0 1.0 # Define 'axis' aligned simulation domain on 'square' create_box square # Creates sites on lattice defined above; also creates neighborhood list for each site create_sites box # Initializes sites to '1' and a fraction of sites to '2' set site value 1 set site value 2 fraction ${F} # Simulation temperature; Units of energy temperature ${kT} # KMC solver solve_style tree # sectors are required to run 'tree' kmc in parallel sector yes # Diagnostic style energy computes the total energy for all sites diag_style energy # Print diagnostic information to screen stats 5000.0 # Write snapshot of site values to 'vacancy_diffusion.dump' dump 1 text 5000.0 vacancy_diffusion.dump # Write 'image'; boundary between phases drawn with color = 0 0 0 aka 'black' dump vacancy_diffusion_image image 5000 vacancy_diffusion.*.jpg site site crange 1 2 drange 1 1 view 0.0 0.0 boundary site 1 shape cube box no 1 zoom 1.95 dump_modify vacancy_diffusion_image boundcolor black backcolor white pad 4 # Run for 1 million *spparks* steps run 1000000
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