GOMC_nsf_2018b.pdf (623.75 kB)
GOMC Optimized Monte Carlo Talk
journal contribution
posted on 2018-04-23, 22:36 authored by Jeffrey PotoffJeffrey Potoff, Loren SchwiebertGPU 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.
