Distributed-memory parallelization of an explicit time-domain volume integral equation solver on Blue Gene/P

Two distributed-memory schemes for efficiently parallelizing the explicit marching-on in-time based solution of the time domain volume integral equation on the IBM Blue Gene/P platform are presented. In the first scheme, each processor stores the time history of all source fields and only the computationally dominant step of the tested field computations is distributed among processors. This scheme requires all-to-all global communications to update the time history of the source fields from the tested fields. In the second scheme, the source fields as well as all steps of the tested field computations are distributed among processors. This scheme requires sequential global communications to update the time history of the distributed source fields from the tested fields. Numerical results demonstrate that both schemes scale well on the IBM Blue Gene/P platform and the memory efficient second scheme allows for the characterization of transient wave interactions on composite structures discretized using three million spatial elements without an acceleration algorithm

Landscape of solutions in constraint satisfaction problems

We present a theoretical framework for characterizing the geometrical properties of the space of solutions in constraint satisfaction problems, together with practical algorithms for studying this structure on particular instances. We apply our method to the coloring problem, for which we obtain the total number of solutions and analyze in detail the distribution of distances between solutions.Comment: 4 pages, 4 figures. Replaced with published versio

Exhaustive enumeration unveils clustering and freezing in random 3-SAT

We study geometrical properties of the complete set of solutions of the random 3-satisfiability problem. We show that even for moderate system sizes the number of clusters corresponds surprisingly well with the theoretic asymptotic prediction. We locate the freezing transition in the space of solutions which has been conjectured to be relevant in explaining the onset of computational hardness in random constraint satisfaction problems.Comment: 4 pages, 3 figure

Performance of an environmental test to detect Mycobacterium bovis infection in badger social groups

A study by Courtenay and others (2006) demonstrated that the probability of detecting Mycobacterium bovis by PCR in soil samples from the spoil heaps of main badger setts correlated with the prevalence of excretion (infectiousness) of captured badgers belonging to the social group. It has been proposed that such a test could be used to target badger culling to setts containing infectious animals (Anon 2007). This short communication discusses the issues surrounding this concept, with the intention of dispelling any misconceptions among relevant stakeholders (farmers, policy makers and conservationists)

Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene

We study the structural, electronic, vibrational and magnetic properties of a novel ${\rm C}_{48}{\rm N}_{12}$ aza-fullerene using density functional theory and restricted Hartree-Fock theory. Optimized geometries and total energy of this fullerene have been calculated. We find that for ${\rm C}_{48}{\rm N}_{12}$ the total ground state energy is about -67617 eV, the HOMO-LUMO gap is about 1.9 eV, five strong IR spectral lines are located at the vibrational frequencies, 461.5 ${\rm cm}^{-1}$, 568.4 ${\rm cm}^{-1}$, 579.3 ${\rm cm}^{-1}$, 1236.1 ${\rm cm}^{-1}$, 1338.9 ${\rm cm}^{-1}$, the Raman scattering activities and depolarization ratios are zero, and 10 NMR spectral signals are predicted. Calculations of diamagnetic shielding factor, static dipole polarizabilities and hyperpolarizabilities of ${\rm C}_{48}{\rm N}_{12}$ are performed and discussed.Comment: published in Chem.Phys.Let

NASA space station automation: AI-based technology review. Executive summary

Research and Development projects in automation technology for the Space Station are described. Artificial Intelligence (AI) based technologies are planned to enhance crew safety through reduced need for EVA, increase crew productivity through the reduction of routine operations, increase space station autonomy, and augment space station capability through the use of teleoperation and robotics

Extremal Optimization at the Phase Transition of the 3-Coloring Problem

We investigate the phase transition of the 3-coloring problem on random graphs, using the extremal optimization heuristic. 3-coloring is among the hardest combinatorial optimization problems and is closely related to a 3-state anti-ferromagnetic Potts model. Like many other such optimization problems, it has been shown to exhibit a phase transition in its ground state behavior under variation of a system parameter: the graph's mean vertex degree. This phase transition is often associated with the instances of highest complexity. We use extremal optimization to measure the ground state cost and the ``backbone'', an order parameter related to ground state overlap, averaged over a large number of instances near the transition for random graphs of size $n$ up to 512. For graphs up to this size, benchmarks show that extremal optimization reaches ground states and explores a sufficient number of them to give the correct backbone value after about $O(n^{3.5})$ update steps. Finite size scaling gives a critical mean degree value $\alpha_{\rm c}=4.703(28)$. Furthermore, the exploration of the degenerate ground states indicates that the backbone order parameter, measuring the constrainedness of the problem, exhibits a first-order phase transition.Comment: RevTex4, 8 pages, 4 postscript figures, related information available at http://www.physics.emory.edu/faculty/boettcher

Extremal Optimization of Graph Partitioning at the Percolation Threshold

The benefits of a recently proposed method to approximate hard optimization problems are demonstrated on the graph partitioning problem. The performance of this new method, called Extremal Optimization, is compared to Simulated Annealing in extensive numerical simulations. While generally a complex (NP-hard) problem, the optimization of the graph partitions is particularly difficult for sparse graphs with average connectivities near the percolation threshold. At this threshold, the relative error of Simulated Annealing for large graphs is found to diverge relative to Extremal Optimization at equalized runtime. On the other hand, Extremal Optimization, based on the extremal dynamics of self-organized critical systems, reproduces known results about optimal partitions at this critical point quite well.Comment: 7 pages, RevTex, 9 ps-figures included, as to appear in Journal of Physics

A QM/MM approach for the study of monolayer-protected gold clusters

We report the development and implementation of hybrid methods that combine quantum mechanics (QM) with molecular mechanics (MM) to theoretically characterize thiolated gold clusters. We use, as training systems, structures such as Au25(SCH2-R)18 and Au38(SCH2-R)24, which can be readily compared with recent crystallographic data. We envision that such an approach will lead to an accurate description of key structural and electronic signatures at a fraction of the cost of a full quantum chemical treatment. As an example, we demonstrate that calculations of the 1H and 13C NMR shielding constants with our proposed QM/MM model maintain the qualitative features of a full DFT calculation, with an order-of-magnitude increase in computational efficiency.Comment: Journal of Materials Science, 201

Random Costs in Combinatorial Optimization

The random cost problem is the problem of finding the minimum in an exponentially long list of random numbers. By definition, this problem cannot be solved faster than by exhaustive search. It is shown that a classical NP-hard optimization problem, number partitioning, is essentially equivalent to the random cost problem. This explains the bad performance of heuristic approaches to the number partitioning problem and allows us to calculate the probability distributions of the optimum and sub-optimum costs.Comment: 4 pages, Revtex, 2 figures (eps), submitted to PR