We design and implement HPMC, a scalable hard particle Monte Carlo simulation toolkit, and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees instead of cell lists on the CPU for fast performance, especially with large particle size disparity, […]

September 17, 2015 by hgpu

We present an algorithm to simulate the many-body depletion interaction between anisotropic colloids in an implicit way, integrating out the degrees of freedom of the depletants, which we treat as an ideal gas. Because the depletant particles are statistically independent and the depletion interaction is short-ranged, depletants are randomly inserted in parallel into the excluded […]

August 31, 2015 by hgpu

In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a novel computational method for dynamic simulations of polydisperse colloidal suspensions with full hydrodynamic interactions. SEASD is based on the framework of Stokesian Dynamics (SD) with extension to compressible solvents, and uses the Spectral Ewald (SE) method [Lindbo & Tornberg, J. Comput. Phys. […]

July 1, 2015 by hgpu

We study the high-velocity regime mode-I fracture instability using large scale simulations. At large driving displacements, the pattern of a single, steady-state crack that propagates in the midline of the sample breaks down, and small microbranches start to appear near the main crack. Some of the features of those microbranches have been reproduced qualitatively in […]

April 1, 2015 by hgpu

Large scale molecular dynamics simulations on graphic processing units (GPUs) are employed to study the scaling behavior of ring polymers with various topological constraints in melts. Typical sizes of rings containing $3_1$, $5_1$ knots and catenanes made up of two unknotted rings scale like $N^{1/3}$ in the limit of large ring sizes $N$. This is […]

December 16, 2014 by hgpu

We test the performances of two different approaches to the computation of forces for molecular dynamics simulations on Graphics Processing Units. A "vertex-based" approach, where a computing thread is started per particle, is compared to a newly proposed "edge-based" approach, where a thread is started per each potentially non-zero interaction. We find that the former […]

January 23, 2014 by hgpu

A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the computational power of GPUs. In addition, the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can […]

October 10, 2013 by hgpu

We present a generalization of the inertial coupling (IC) [Usabiaga et al. J. Comp. Phys. 2013] which permits the resolution of radiation forces on small particles with arbitrary acoustic contrast factor. The IC method is based on a Eulerian-Lagrangian approach: particles move in continuum space while the fluid equations are solved in a regular mesh […]

July 3, 2013 by hgpu

We develop an inertial coupling method for modeling the dynamics of point-like "blob" particles immersed in an incompressible fluid, generalizing previous work for compressible fluids [F. Balboa Usabiaga, I. Pagonabarraga, and R. Delgado-Buscalioni, J. Comp. Phys., 235:701-722, 2013]. The coupling consistently includes excess (positive or negative) inertia of the particles relative to the displaced fluid, […]

January 2, 2013 by hgpu

We present an implementation of the analysis of dynamic near field scattering (NFS) data using a graphics processing unit (GPU). We introduce an optimized data management scheme thereby limiting the number of operations required. Overall, we reduce the processing time from hours to minutes, for typical experimental conditions. Previously the limiting step in such experiments, […]

September 18, 2012 by hgpu

We report the first CUDA graphics-processing-unit (GPU) implementation of the polymer field-theoretic simulation framework for determining fully fluctuating expectation values of equilibrium properties for periodic and select aperiodic polymer systems. Our implementation is suitable both for self-consistent field theory (mean-field) solutions of the field equations, and for fully fluctuating simulations using the complex Langevin approach. […]

April 25, 2012 by hgpu

Swarms of self-propelled particles exhibit complex behavior that can arise from simple models, with large changes in swarm behavior resulting from small changes in model parameters. We investigate the steady-state swarms formed by self-propelled Morse particles in three dimensions using molecular dynamics simulations optimized for GPUs. We find a variety of swarms of different overall […]

January 4, 2012 by hgpu