GPU Optimized Monte Carlo (GOMC)

2018-04-23T22:23:31Z (GMT) by Jeffrey Potoff Loren Schweibert
<i>GPU Optimized </i><i>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.</i>