Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique

The potential energy surface (PES) of Lennard-Jones clusters is investigated using the activation-relaxation technique (ART). This method defines events in the configurational energy landscape as a two-step process: (a) a configuration is first activated from a local minimum to a nearby saddle-point and (b) is then relaxed to a new minimum. Although ART has been applied with success to a wide range of materials such as a-Si, a-SiO2 and binary Lennard-Jones glasses, questions remain regarding the biases of the technique. We address some of these questions in a detailed study of ART-generated events in Lennard-Jones (LJ) clusters, a system for which much is already known. In particular, we study the distribution of saddle-points, the pathways between configurations, and the reversibility of paths. We find that ART can identify all trajectories with a first-order saddle point leaving a given minimum, is fully reversible, and samples events following the Boltzmann weight at the saddle point.Comment: 8 pages, 7 figures in postscrip

Ocean predictability studies in a parallel computing environment. Final report

The goal of the SDSC effort described here is to evaluate the performance potential of the Oberhuber isopycnal (OPYC) ocean global circulation model on the 64-node iPSC/860 parallel computer at SDSC and its near term successor, the Intel Paragon, relative to that of a single vector processor of a CRAY Y-MP and its near term successor, the CRAY C90. This effort is in support of a larger joint project with researchers at Scripps Institution of Oceanography to study the properties of long (10 to 100-year scale), computationally intensive integrations of ocean global circulation models. Generally, performance of the OPYC model on the iPSC/860 has proved quite disappointing, with a simplified version of the entire model running at approximately 1.4 Mflops on a single i860 node in its original form and after extensive optimization, including coding in assembler, at 3.2 Mflops. The author estimates overall performance to be limited to 75 Mflops or less on the 64-node machine, as compared to 180 Mflops for a single CRAY Y-MP processor and 500 Mflops for a single CRAY C90 processor. Similarly, he believes an implementation on an Intel Paragon, even with several hundred nodes, will not be competitive with a single processor C90 implementation. Additionally, the Hamburg Large Scale Geostrophic (LSG) model has been implemented on high-performance workstations and evaluated for its computational potential as an alternative to OPYC for the long term integrations

Solving molecular distance geometry problems by global optimization algorithms

Global optimization, Distance geometry, Multistart, Basin hopping,

A Trust-Region Algorithm for Global Optimization

none2B. Addis; S. LeyfferAddis, Bernardetta; S., Leyffe