(736g) Massively-Parallel Mesoscale Hydrodynamics on Graphics Processing Units
AIChE Annual Meeting
2017
2017 Annual Meeting
Computational Molecular Science and Engineering Forum
Software Engineering in and for the Molecular Sciences
Thursday, November 2, 2017 - 2:12pm to 2:26pm
Multiparticle collision dynamics (MPCD) is a particle-based mesoscale method for resolving fluctuating hydrodynamics in computer simulations. A fluid is effectively represented by point particles that periodically undergo stochastic, momentum-conserving multiparticle collisions that impart long-ranged hydrodynamic interactions. MPCD is particularly useful for soft matter, including colloid-polymer mixtures, where it is important to resolve microscopic structural details and thermal fluctuations. In principle, MPCD simulations can be significantly more computationally efficient than conventional explicit-solvent molecular dynamics, allowing for large length-scales and long time-scales with fully resolved hydrodynamics. However, typical MPCD simulations may still require tens of millions of MPCD particles or more, necessitating a parallel computational approach. We present our development of the first massively-parallel, open-source implementation of the MPCD method for graphics processing units in HOOMD-blue. Our implementation fully exploits computational resources from desktop workstations up to leadership-class supercomputers, and will significantly accelerate simulations of soft matter systems where hydrodynamic interactions are important.