(683c) GOMC: GPU Optimized Monte Carlo for the Simulation of Phase Equilibria and Physical Properties of Complex Fluids. Conference: AIChE Annual MeetingYear: 2018Proceeding: 2018 AIChE Annual MeetingGroup: Computational Molecular Science and Engineering ForumSession: Software Engineering in and for the Molecular Sciences Time: Thursday, November 1, 2018 - 1:15pm-1:30pm Authors: Barhaghi, M., 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 Potoff, J. J., 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. 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). Topics: Physical Properties Computational Molecular Engineering