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We report our experiences with using high-throughput techniques to run large sets of performance experiments on collections of grid accessible parallel computer systems for the purpose of deploying optimally compiled and configured scientific applications. In these environments, the set of variable parameters (compiler, link, and runtime flags; application and library options; partition size) can...
It has been recently demonstrated that the understanding of gene interactions, gene function and ultimately gene and organism evolutionary processes, is facilitated by determination of relationships among the constituent "domains" and "motifs." This understanding, however, comes at the expense of substantial computation necessary to support the required data mining. The detailed...
Traditionally, bioinformatics has been organized around the concepts of genes and gene products, typically proteins. Proteins are represented as sequences of amino acids and are analyzed against each other by alignment and similarity of their amino acids. However proteins contain subsequences that define their activity and mode of regulation. These subsequences are referred to as "domains"...
A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that...
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