Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The behaviour of dense assemblies of dry grains submitted to continuous shear deformation has been the subject of many experiments and discrete particle simulations. This paper is a collective work carried out among the French research group Groupement de Recherche Milieux Divises (GDR MiDi). It proceeds from the collection of results on steady uniform granular flows obtained by different groups in six different geometries both in experiments and numerical works. The goal is to achieve a coherent presentation of the relevant quantities to be measured i.e. flowing thresholds, kinematic profiles, effective friction, etc. First, a quantitative comparison between data coming from different experiments in the same geometry identifies the robust features in each case. Second, a transverse analysis of the data across the different configurations, allows us to identify the relevant dimensionless parameters, the different flow regimes and to propose simple interpretations. The present work, more than a simple juxtaposition of results, demonstrates the richness of granular flows and underlines the open problem of defining a single rheology.

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On dense granular flows.

Discrete particle simulation of particulate systems: Theoretical developments

Nucleation, growth and breakage phenomena in agitated wet granulation processes: a review

We study the plane shear flow of a dense assembly of dissipative disks using discrete simulation and prescribing the pressure and the shear rate. Those shear states are steady and uniform, and become intermittent in the quasistatic regime. In the limit of rigid grains, the shear state is determined by a single dimensionless number, called the inertial number I , which describes the ratio of inertial to pressure forces. Small values of I correspond to the quasistatic critical state of soil mechanics, while large values of I correspond to the fully collisional regime of kinetic theory. When I increases in the intermediate dense flow regime, we measure an approximately linear decrease of the solid fraction from the maximum packing value, and an approximately linear increase of the effective friction coefficient from the static internal friction value. From those dilatancy and friction laws, we deduce the constitutive law for dense granular flows, with a plastic Coulomb term and a viscous Bagnold term. The mechanical characteristics of the grains (restitution, friction, and elasticity) have a small influence in the dense flow regime. Finally, we show that the evolution of the relative velocity fluctuations and of the contact force anisotropy as a function of I provides a simple explanation of the friction law.

Gabriel I. Tardos

Papers

A microlevel-based characterization of granulation phenomena

Critical parameters and limiting conditions in binder granulation of fine powders

Use of X-ray tomography to study the porosity and morphology of granules

Slow and intermediate flow of a frictional bulk powder in the Couette geometry

A fluid mechanistic approach to slow, frictional flow of powders