Computational Model Builder and Analysis Toolkit (COMBAT) Demonstrating Capabilities Through Practical Examples
Abstract
Particle-based simulations that access nanometer-to-micrometer length and nanosecond-to-microsecond timescales are becoming an increasingly common research practice. This report highlights the use of the Computational Model Builder and Analysis Toolkit (combat) to accomplish routine atomistic or coarse-grained modeling tasks for these types of simulations by using simple python programming. Several practical examples are presented that demonstrate both newly developed and pre-existing functionality of the combat software package. An additional module, combat_analysis, has been added that can leverage the parallel computational efficiency of combat to perform a number of in silico analytical characterization techniques. Each example section is clearly organized with a defined modeling task, a description of the code that uses combat to accomplish the task, and an accompanying graphical representation for the process. Although the demonstrations provided highlight a small fraction of combats functionalities, ideally the examples discussed will inspire creative use of the software's capabilities for a range of material systems at scales up to, or beyond, the micro regime.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 03, 2020
- Accession Number
- AD1092611
Entities
People
- Chi-chin Wu
- Dylan M. Anstine
- James P Larentzos
- John K. Brennan
Organizations
- United States Army Research Laboratory