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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

We present an overview of the lattice Boltzmann method (LBM), a parallel and efficient algorithm for simulating single-phase and multiphase fluid flows and for incorporating additional physical complexities. The LBM is especially useful for modeling complicated boundary conditions and multiphase interfaces. Recent extensions of this method are described, including simulations of fluid turbulence, suspension flows, and reaction diffusion systems.

Lattice boltzmann method for fluid flows

Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Bose-Einstein condensation in a gas of sodium atoms

QUANTUM gravitational effects are usually ignored in calculations of the formation and evolution of black holes. The justification for this is that the radius of curvature of space-time outside the event horizon is very large compared to the Planck length (Għ/c3)1/2 ≈ 10−33 cm, the length scale on which quantum fluctuations of the metric are expected to be of order unity. This means that the energy density of particles created by the gravitational field is small compared to the space-time curvature. Even though quantum effects may be small locally, they may still, however, add up to produce a significant effect over the lifetime of the Universe ≈ 1017 s which is very long compared to the Planck time ≈ 10−43 s. The purpose of this letter is to show that this indeed may be the case: it seems that any black hole will create and emit particles such as neutrinos or photons at just the rate that one would expect if the black hole was a body with a temperature of (κ/2π) (ħ/2k) ≈ 10−6 (M/M)K where κ is the surface gravity of the black hole1. As a black hole emits this thermal radiation one would expect it to lose mass. This in turn would increase the surface gravity and so increase the rate of emission. The black hole would therefore have a finite life of the order of 1071 (M/M)−3 s. For a black hole of solar mass this is much longer than the age of the Universe. There might, however, be much smaller black holes which were formed by fluctuations in the early Universe2. Any such black hole of mass less than 1015 g would have evaporated by now. Near the end of its life the rate of emission would be very high and about 1030 erg would be released in the last 0.1 s. This is a fairly small explosion by astronomical standards but it is equivalent to about 1 million 1 Mton hydrogen bombs. It is often said that nothing can escape from a black hole. But in 1974, Stephen Hawking realized that, owing to quantum effects, black holes should emit particles with a thermal distribution of energies — as if the black hole had a temperature inversely proportional to its mass. In addition to putting black-hole thermodynamics on a firmer footing, this discovery led Hawking to postulate 'black hole explosions', as primordial black holes end their lives in an accelerating release of energy.

Black Hole Explosions

The lattice Boltzmann equation: theory and applications

We report on the existence of a hitherto undetected form of self-similarity, which we call extended self-similarity (ESS). ESS holds at high as well as at low Reynolds number, and it is characterized by the same scaling exponents of the velocity differences of fully developed turbulence.

Extended self-similarity in turbulent flows

An efficient strategy is developed for building suitable collision operators, to be used in a simplified version of the lattice gas Boltzmann equation. The resulting numerical scheme is shown to be linearly stable. The method is applied to the computation of the flow in a channel containing a periodic array of obstacles.

https://iopscience.iop.org/article/10.1209/0295-5075/9/4/008/pdf

Lattice Gas Dynamics with Enhanced Collisions

Complex fluid physics can be modeled using an extended kinetic (Boltzmann) equation in a more efficient way than using the continuum Navier-Stokes equations. Here, we explain this method for modeling fluid turbulence and show its effectiveness with the use of a computationally efficient implementation in terms of a discrete or "lattice" Boltzmann equation.

http://science.sciencemag.org/content/sci/301/5633/633.full.pdf

Extended Boltzmann kinetic equation for turbulent flows.

Ideal MHD restricts both the current and the pressure which can be stably confined in a Tokamak. A pressure profile optimisation is carried out for a variety of equilibria, which include JET and INTOR-like plasmas, in order to obtain the maximum β which can be stably confined at constant current. The current is limited to a value corresponding to a safety factor slightly above 2 at the plasma surface. A simple scaling law is found that fits well all the cases and which predicts a linear rise of 3 with the current.

/pdf/mhd-limits-to-plasma-confinement-1micimvjn8.pdf

Sauro Succi

Papers

The lattice Boltzmann equation: theory and applications

Extended self-similarity in turbulent flows

Lattice Gas Dynamics with Enhanced Collisions

Extended Boltzmann kinetic equation for turbulent flows.

MHD-limits to plasma confinement