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.

/pdf/recent-developments-in-geant4-3pgbpf1ko3.pdf

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

A series of new measurements has been undertaken in response to deficiencies identified in nuclear data libraries of crucial importance to the Nuclear Criticality Safety Program. New data and evaluations, including covariances, are required for several materials found in mixtures with uranium. For this purpose we performed neutron capture and total cross-section measurements on natural potassium, 41 K, and manganese.

/pdf/new-neutron-cross-section-measurements-from-orela-and-new-5ecwuotq2q.pdf

New neutron cross section measurements from ORELA and new resonance parameter evaluations

We describe new techniques for determining spins and parities of neutron resonances which have resulted in large improvements over previous methods. These advances have made it possible, for the first time, to obtain reduced-neutron- and total-radiation-width distributions separately for resonances of different spin and parity in odd-A target nuclides. Using these new as well as previous data, we show that neutron distributions sometimes are significantly different from the Porter-Thomas distribution assumed by the nuclear statistical model. Furthermore, we show that the radiation-width distributions often are substantially different than predicted by the nuclear statistical model using standard level densities and photon strength functions. These differences could have significant impact on astrophysical reaction rates calculated using the statistical model.

New techniques for determining spins and parities of neutron resonances and their impact on nuclear astrophysics

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https://publications.jrc.ec.europa.eu/repository/bitstream/111111111/43819/1/pubsy%20103793%20report_nd_460_ce_v6.pdf

Results of time-of-flight transmission measurements for natCe samples at GELINA

This paper describes the activities in nuclear data measurement, nuclear data evaluation, and nuclear data testing at the Oak Ridge National Laboratory in support of the US Department of Energy Nuclear Criticality Safety Program. Data measurement’s activities are performed at the Oak Ridge Electron Linear Accelerator (ORELA); data evaluations are done with the computer code SAMMY; and cross section processing is performed by the AMPX and/or NJOY code systems.

Nuclear Data Measurements, Analysis and Evaluation at the Oak Ridge National Laboratory in Support of Nuclear Criticality Safety

To support the US Department of Energy Nuclear Criticality Safety Program, neutron-induced cross section experiments were performed at the Geel Electron Linear Accelerator of the Joint Research Center Site Geel, European Union. Neutron capture and transmission measurements were carried out using metallic natural cerium and vanadium samples. Together with existing data, the measured data will be used for a new evaluation and will be submitted with covariances to the ENDF/B nuclear data library.

/pdf/neutron-nuclear-data-measurements-for-criticality-safety-2yb9gwjl88.pdf

Klaus H Guber

Papers

New neutron cross section measurements from ORELA and new resonance parameter evaluations

New techniques for determining spins and parities of neutron resonances and their impact on nuclear astrophysics

Results of time-of-flight transmission measurements for natCe samples at GELINA

Nuclear Data Measurements, Analysis and Evaluation at the Oak Ridge National Laboratory in Support of Nuclear Criticality Safety

Neutron nuclear data measurements for criticality safety