(192bj) Development of the Parallel Monte Carlo Simulation Engine Gomc
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, October 30, 2017 - 3:15pm-4:45pm
GPU Optimized Monte Carlo (GOMC) is an object-oriented Monte Carlo simulation engine, capable of performing simulations in canonical, isobaric-isothermal, grand canonical ensembles, as well as Gibbs ensemble Monte Carlo. GOMC is designed for the simulation of complex molecular topologies, and supports a variety of potential functions, such as Lennard-Jones and Mie potentials. Coulomb interactions are supported via the Ewald summation method.
In this talk, the optimization of GOMC on multicore CPUs via OpenMP, and Graphics Processing Units (GPUs) via NVIDIA CUDA is discussed. Performance comparisons are presented for simulations in a variety of ensembles for different molecule types to illustrate the strengths and weaknesses of each architecture. In addition, a number of new code features are introduced, including fixed atoms (for the simulation of adsorption), calculation of the pressure tensor, anisotropic volume moves and improved file I/O. Use cases are presented for automated force field optimization, prediction of vapor-liquid and liquid-solid equilibria, and adsorption in porous materials.
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