Contributed Talk

Materials Square : How to Reduce The Barriers to Entry for LAMMPS?

Minkyu Park
Virtual Lab
  • Wednesday, 11 Aug 2021
  • 11:30 - 11:45 EDT
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Computer-aided research plays an important role in the entire field of study. Metallurgy, ceramics, chemistry and biotechnology, as well as the semiconductor industry, have introduced computer simulation to increase yields and discover new things. However, there are some barriers to adopting simulation in your own research, such as expensive equipment, domain knowledge, and complex LINUX environment. Particularly, it requires tremendous effort, especially for beginners in theoretical or experimental groups.

Basically, classical molecular dynamics simulation used to analyze behaviors at the finite temperature with the system consisting of huge number of atoms (~tens of millions). Structural stability, mechanical and thermal properties can be calculated using molecular dynamics simulations. Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS is a classical molecular dynamics code with a focus on materials modeling, there are not only many types of interatomic forcefield, but also able to implement user-contributed package.

Materials Square is web-based simulation platform, it provides everything you need for cutting-edge materials/chemistry simulation, simulation modeling/computational server/analysis, with a cloud- based intuitive user interface. In this presentation, we would like to introduce thematic web-based materials simulation platform with LAMMPS.