(683c) GOMC: GPU Optimized Monte Carlo for the Simulation of Phase Equilibria and Physical Properties of Complex Fluids.
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Thursday, November 1, 2018 - 1:15pm-1:30pm
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating many-body molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal-isobaric, grand canonical, and Gibbs ensemble. This allows GOMC to be used to study vapor-liquid and liquid-liquid equilibria, adsorption in porous materials, surfactant self-assembly, and condensed phase structure for complex molecules. GOMC supports a variety of all-atom, united atom, and coarse grained force fields such as OPLS, TraPPE, Mie, and Martini. The software has been written in object oriented C++, and uses OpenMP and NVIDIA CUDA to allow for execution on multi-core CPU and GPU architectures. The combined multi-core CPU and GPU parallelization achieves up to two orders of magnitude speed-up compared to serial execution.
GOMC is available from GitHub (https://github.com/GOMC-WSU).