Author
R.W. Hockney
Bio: R.W. Hockney is an academic researcher from University of Reading. The author has contributed to research in topics: Particle & Melting point. The author has an hindex of 4, co-authored 4 publications receiving 959 citations.
Topics: Particle, Melting point, Phase transition, Angular momentum, Boiling
Papers
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TL;DR: The Quiet Particle-Mesh model (QPM) as discussed by the authors uses a Gaussian-shaped charge cloud and careful shaping of the potential solution in either real or transform space, which is suitable for large collisionless plasma simulations with 10 5 or more particles.
1,015 citations
TL;DR: In this paper, a technique for the computer simulation of the motion of 10,000 simulated molecules is described, where the number of computer operations per time-step is proportional to the number simulated particles even though the force of interaction may be long range and no force cut-off is employed.
90 citations
TL;DR: In this paper, the authors extended the molecular dynamics method to include constraints in order to permit the computer simulation of molecular systems with strong intramolecular bonding, where the units of each molecule are spatially adjusted to keep a preassigned geometry.
12 citations
TL;DR: In this paper, the melting, crystallization and boiling of a computed sample of two-dimensional potassium chloride has been studied by the method of molecular dynamics, and a film showing the entire process, starting from the stable solid state with a perfect lattice up to the emergence of the vapour phase characterized by the dominance of single pairs of potassium and chlorine ions, has been made.
6 citations
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TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
32,670 citations
01 May 1993
TL;DR: 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.
Abstract: 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.
29,323 citations
TL;DR: Particle-in-cell (PIC) methods have a long history in the study of laser-plasma interactions as discussed by the authors, and they have been widely used in the literature.
Abstract: Particle-in-cell (PIC) methods have a long history in the study of laser-plasma interactions. Early electromagnetic codes used the Yee staggered grid for field variables combined with a leapfrog EM-field update and the Boris algorithm for particle pushing. The general properties of such schemes are well documented. Modern PIC codes tend to add to these high-order shape functions for particles, Poisson preserving field updates, collisions, ionisation, a hybrid scheme for solid density and high-field QED effects. In addition to these physics packages, the increase in computing power now allows simulations with real mass ratios, full 3D dynamics and multi-speckle interaction. This paper presents a review of the core algorithms used in current laser-plasma specific PIC codes. Also reported are estimates of self-heating rates, convergence of collisional routines and test of ionisation models which are not readily available elsewhere. Having reviewed the status of PIC algorithms we present a summary of recent applications of such codes in laser-plasma physics, concentrating on SRS, short-pulse laser-solid interactions, fast-electron transport, and QED effects.
1,203 citations
TL;DR: Recent progress in the development of vortex methods and their applications to the numerical simulation of incompressible fluid flows are reviewed in this article, with a focus on recent results concerning the accuracy of these methods, improvements in computational efficiency, and development of three-dimensional vortex methods.
928 citations
TL;DR: Algorithm for efficient short range force calculation on hybrid high-performance machines, an approach for dynamic load balancing of work between CPU and accelerator cores, and the Geryon library that allows a single code to compile with both CUDA and OpenCL for use on a variety of accelerators are described.
557 citations