13 papers · ranked by Valyu relevance
Jesper Larsson Träff
These lecture notes are designed to accompany an imaginary, virtual, undergraduate, one or two semester course on fundamentals of Parallel Computing as well as to serve as background and reference for graduate courses on High-Performance Computing, parallel algorithms and shared-memory multiprocessor programming. They…
Donald S. Ene, V.I.E Anireh
- Evaluating how well a whole system or set of subsystems performs is one of the primary objectives of performance testing. We can tell via performance assessment if the architecture implementation meets the design objectives. Performance evaluations of several parallel algorithms are compared in this study. Both…
Guido Schryen
Solving optimization problems with parallel algorithms has a long tradition in OR. Its future relevance for solving hard optimization problems in many fields, including finance, logistics, production and design, is leveraged through the increasing availability of powerful computing capabilities. Acknowledging the…
Oded Green, Saher Odeh, Yitzhak Birk
We present a novel, visually intuitive approach to partitioning two input sorted arrays into pairs of contiguous sequences of elements, one from each array, such that 1) each pair comprises any desired total number of elements, and 2) the elements of each pair form a contiguous sequence in the output merged sorted…
Alexandros V. Gerbessiotis, Constantinos J. Siniolakis
The Bulk-Synchronous Parallel model of computation has been used for the architecture independent design and analysis of parallel algorithms whose performance is expressed not only in terms of problem size n but also in terms of parallel machine properties. In this paper the performance of implementations of…
Authors not listed
Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable reference datasets, accurate MLFF architectures, and efficient active learning strategies to enable robust modeling of complex molecular and…
Authors not listed
With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…
Ido Ben-Shalom, Charles Lin, Brian Radak, Woody Sherman + 1 more
Molecular dynamics (MD) simulations of proteins are commonly used to sample from the Boltzmann distribution of conformational states, with wide-ranging applications spanning chemistry, biophysics, and drug discovery. However, MD can be inefficient at equilibrating water occupancy for buried cavities in proteins that…
Bérenger Bramas, Quentin Bramas
In this paper, we present several improvements in the parallelization of the in-place merge algorithm, which merges two contiguous sorted arrays into one with an O(T) space complexity (where T is the number of threads). The approach divides the two arrays into as many pairs of partitions as there are threads available…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Authors not listed
Protein conformational landscapes contain the functionally relevant information useful for understanding biological processes. Mapping out conformational landscapes provides valuable insights into protein behaviors and biological phenomena, and has relevance to therapeutic design. While experimental structural biology…
Authors not listed
Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…