(1d) GOMC: GPU Optimized Monte Carlo

Potoff, J. J., Wayne State University
GPU Optimized Monte Carlo (GOMC) is open-source software (https://github.com/GOMC-WSU) 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.

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.