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Portability, efficiency, and ease of coding are all important considerations in choosing the programming model for a scal-able parallel application. The message-passing programming model is widely used because of its portability, yet some applications are too complex to code in it while also trying to maintain a balanced computation load and avoid redundant(More)
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design and(More)
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel(More)
Over the last twenty years, the open source community has provided more and more software on which the world's High Performance Computing (HPC) systems depend for performance and productivity. The community has invested millions of dollars and years of effort to build key components. But although the investments in these separate software elements have been(More)
The present study examines the hypothesis that exposure to anabolic-androgenic steroids (AAS) during adolescent development predisposes hamsters to heightened levels of aggressive behavior by influencing the anterior hypothalamic-arginine vasopressin (AH-AVP) neural system. To test this, adolescent male hamsters (Mesocricetus auratus) were treated with high(More)
LAPI is a low-level, high-performance communication interface available on the IBM RS/6000 SP system. It provides an active-message-like interface along with remote memory copy and synchronization functionality. It is designed primarily for use by experienced programmers in developing parallel subsystems, libraries and tools, but we also expect power(More)
A multiresolution solver is presented for all-electron Hartree-Fock and Kohn-Sham equations for general polyatomic molecules. The distinguishing features of our numerical solver are that the basis error is eliminated within a user-specified precision, the computational cost of applying operators scales linearly with the number of parameters in a correct(More)
This paper discusses a program synthesis system to facilitate the generation of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system under(More)
Portability, efficiency, and ease of coding are all important considerations in choosing the programming model for a scalable parallel application. The message-passing programming model is widely used because of its portability, yet some applications are too complex to code in it while also trying to maintain a balanced computation load and avoid redundant(More)
Cocaine abuse during adolescence represents a significant health risk because of the potential for both acute and long-term negative physical and psychological sequelae, including increased aggressive behavior. This study examined the effects of chronic adolescent cocaine exposure on aggression in an animal model. It was hypothesized that chronic cocaine(More)