(161h) Gomc: GPU Optimized Monte Carlo for the Simulation of Phase Equilibria and Physical Properties of Complex Fluids

Barhaghi, M. - Presenter, Wayne State University
Potoff, J. J., Wayne State University
Nejahi, Y., Wayne State University
Mick, J. R., Wayne State University
Jackman, B., Wayne State University
Rushaidat, K. I., Wayne State University
Li, Y., Wayne State University
Schwiebert, L., Wayne State University
Schwing, G., Wayne State University
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.

In this work, we discuss recent updates to the GOMC, which include a multi-particle move, parallel tempering, and free energy methods (free energy perturbation and thermodynamic integration), as well as integration with tools for system setup (MoSDeF) and data management (Signac).

GOMC is available from GitHub (GOMC).