(1d) GOMC: GPU Optimized Monte Carlo
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Sunday, October 28, 2018 - 11:30am-12:40pm
It this workshop, we demonstrate how to use GOMC to predict vapor-liquid equilibria of pure components and mixtures using the Gibbs ensemble Monte Carlo algorithm, and adsorption isotherms for gas molecules in porous materials using grand canonical Monte Carlo. Typical workflows for creating input to GOMC, and analyzing output, will be presented. Execution of GOMC on multi-core CPUs and GPUs will be discussed.