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

Geant4 is a software toolkit for the simulation of the passage of particles through matter. It is used by a large number of experiments and projects in a variety of application domains, including high energy physics, astrophysics and space science, medical physics and radiation protection. Over the past several years, major changes have been made to the toolkit in order to accommodate the needs of these user communities, and to efficiently exploit the growth of computing power made available by advances in technology. The adaptation of Geant4 to multithreading, advances in physics, detector modeling and visualization, extensions to the toolkit, including biasing and reverse Monte Carlo, and tools for physics and release validation are discussed here.

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Recent developments in GEANT4

ENDF/B-VII.1 Nuclear Data for Science and Technology: Cross Sections, Covariances, Fission Product Yields and Decay Data

https://digital.library.unt.edu/ark:/67531/metadc888955/m2/1/high_res_d/900147.pdf

ENDF/B-VII.0: Next Generation Evaluated Nuclear Data Library for Nuclear Science and Technology

The fourth version of the Japanese Evaluated Nuclear Data Library has been produced in cooperation with the Japanese Nuclear Data Committee. In the new library, much emphasis is placed on the impro...

https://www.tandfonline.com/doi/pdf/10.1080/18811248.2011.9711675

JENDL-4.0: A New Library for Nuclear Science and Engineering

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g. imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

/pdf/bayesian-monte-carlo-evaluation-of-imperfect-n-233u-data-and-2c7edlrz.pdf

Bayesian Monte Carlo Evaluation of Imperfect (n, 233U) Data and Model

Prediction of astrophysical reaction rates as a challenge to nuclear physics

Almost since the time it was formulated, the overwhelming consensus has been that random matrix theory (RMT) is in excellent agreement with neutron resonance data. However, over the past few years, we have obtained new neutron-width data at Oak Ridge and Los Alamos National Laboratories that are in stark disagreement with this theory. We also have reanalyzed neutron widths in the most famous data set, the nuclear data ensemble (NDE), and found that it is seriously flawed, and, when analyzed carefully, excludes RMT with high confidence. More recently, we carefully examined energy spacings for these same resonances in the NDE using the $\Delta_{3}$ statistic. We conclude that the data can be found to either confirm or refute the theory depending on which nuclides and whether known or suspected p-wave resonances are included in the analysis, in essence confirming results of our neutron-width analysis of the NDE. We also have examined radiation widths resulting from our Oak Ridge and Los Alamos measurements, and find that in some cases they do not agree with RMT. Although these disagreements presently are not understood, they could have broad impact on basic and applied nuclear physics, from nuclear astrophysics to nuclear criticality safety.

Neutron Resonance Data Exclude Random Matrix Theory

Because silicon is a major constituent of concrete and soil, neutron and gamma ray information on silicon is important for reactor shielding and criticality safety calculations. Therefore, much effort was put into the ENDF/B-VI evaluation for the three stable isotopes of silicon. The neutron capture cross section of natural silicon was recently measured at the Oak Ridge Electron Linear Accelerator (ORELA) in the energy range 1-700 keV. Using the ENDF/B-VI evaluation for initial values, a new evaluation of the resonance parameters was performed by adding the results of the ORELA capture measurements to the experimental database. The computer code SAMMY was used for the analysis of the experimental data; the new version of SAMMY allows accurate calculations of the self-shielding and multiple scattering effects in the capture measurements. The accuracy of the radiative capture widths of the resonances was improved by this analysis. Accurate values of the s-, p- and d-wave neutron strength functions were also obtained. Although the resonance capture component of the present evaluation is 2-3 times smaller than that in ENDF/B-VI, the total capture cross section is much larger, at least for energies >250 keV, because the direct capture component contributes values of the same order of magnitude as the resonance component. The direct component was not taken into account in the ENDF/B-VI evaluation and was calculated for the first time in the present evaluation.

Evaluation of silicon neutron resonance parameters in the thermal to 1800 keV energy range

Abundances of Mo isotopes predicted by stellar models of the s process are, except for 95Mo, in good agreement with data from single grains of mainstream presolar SiC. Because the meteorite data seemed sound and no reasonable modification to stellar theory resulted in good agreement for 95Mo, it has been suggested that the recommended neutron capture reaction rate for this nuclide is 30% too low. Therefore, we have made a new determination of the 95Mo(n,gamma) reaction rate via high-resolution measurements of the neutron-capture and total cross sections of 95Mo at the Oak Ridge Electron Linear Accelerator. These data were analyzed with the R-matrix code SAMMY to obtain parameters for resonances up to En = 10 keV. Also, a small change to our capture apparatus allowed us to employ a new technique to vastly improve resonance spin and parity assignments. These new resonance parameters, together with our data in the unresolved range, were used to calculate the 95Mo(n,gamma) reaction rate at s-process temperatures. We compare the currently recommended rate to our new results and discuss their astrophysical impact.

Klaus H Guber

Papers

Bayesian Monte Carlo Evaluation of Imperfect (n, 233U) Data and Model

Prediction of astrophysical reaction rates as a challenge to nuclear physics

Neutron Resonance Data Exclude Random Matrix Theory

Evaluation of silicon neutron resonance parameters in the thermal to 1800 keV energy range

High-Resolution Neutron Capture and Total Cross-Section Measurements, and the Astrophysical 95Mo(n,gamma) Reaction Rate at s-process Temperatures