Getting Started With 𝕂𝕊𝕆𝕄𝔼@

Compiling 𝕂𝕊𝕆𝕄𝔼@

Minimum Requirements:@

𝕂𝕊𝕆𝕄𝔼 is coded in C++ and requires a C++ compiler that can support C++14 or higher.

Compiling 𝕂𝕊𝕆𝕄𝔼:@

To keep things simple, 𝕂𝕊𝕆𝕄𝔼 has only one .cpp file. (cascades.cpp). Rest of them are all header files.
To compile using the command-line, execute: g++ cascades.cpp -o ksome or one explicitly specify the C++ standard explicitly g++ -std=c++14 cascades.cpp -o ksome

Running 𝕂𝕊𝕆𝕄𝔼@

To run 𝕂𝕊𝕆𝕄𝔼,
./ksome <input script file>.
Default name for the input script file is kmc.input. That is, when the input script filename is kmc.input, one can simply run ksome executable as ./ksome

Input Files@

To run a simulation, 𝕂𝕊𝕆𝕄𝔼 requires seven input files of which five are required files.

Required Files
• Input script  :Inputs simulation parameters, files names of other input files, specify filenames of output files. For how-to, goto help page on input script file
• Initial state of the simulation  :Inputs the starting state of a simulation. For how-to, goto help page on Defect File Format
• Reaction event database  :Inputs list of all possible reactions that occur. For how-to, goto help page on reaction events
• Activated event database  :Inputs all possible activated events. For how-to, goto help page on activated events
  Note: Expect for the diffusion process, the execution of all other activated processes is defined in the reaction event DB.
• Capture radius database
  (with analytical form)  :Inputs analytical expressions of interaction radii of defects. For how-to, goto help page on capture radius (analytical form)
Optional Files
• Capture radius database
  (Without analytical form)To input capture radii of defects with no analytical expression
• Extended defect databaseTo input analytical forms of extended defects.
  For simplicity extended defects are treated as regular geometric objects

𝕂𝕊𝕆𝕄𝔼 Output@

• Various outputs are saved to files specified in the input script file. Please see the help page on the input script for more details
• KSOME uses ANSI escape code to display the command line output in color.
• The command line output can be saved to a text file using the > operator. Note that saved text file also includes ANSI escape codes as well.
  • One can use ansi2html to convert the text file to a HTML file
  • more <output_filename.txt> or more -R <output_filename.txt> can be used to show the text file in color
• One can also copy-paste the command-line output from the terminal as-is to a MS word file.
• An example of how the output should look like is shown on the page on example dataset

Other Comments@

• There is no such thing as bug-free software; therefore, always conduct test simulations to ensure the output is expected. Please do email giridhar.nandipati@pnnl.gov if you find any bugs.
• You are free to modify the code as you see fit. However, there is no source code documentation. Therefore, you are on your own if you make code changes. Nevertheless, you can email me for suggestions. (Hoping to write the documentation as time permits)