Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers

ME Tuckerman, DA Yarne, SO Samuelson… - Computer Physics …, 2000 - Elsevier
Modern Molecular Dynamics methods are employed to study quantum manybody systems,
chemically reactive systems including explicit electronic degrees of freedom, and …

Scientific workflow, provenance, and data modeling challenges and approaches

S Bowers - Journal on Data Semantics, 2012 - Springer
Semantic modeling approaches (eg, conceptual models, controlled vocabularies, and
ontologies) are increasingly being adopted to help address a number of challenges in …

Normative design of organizations. II. Organizational structure

GM Levchuk, YN Levchuk, J Luo… - … on Systems, Man …, 2002 - ieeexplore.ieee.org
For pt. I. see ibid., p. 346-59. This paper presents a multiobjective structural optimization
process of designing an organization to execute a specific mission. We provide …

Bottom-up hierarchical and categorical metacomputing for automating composition and deployment of directly computable multiphysics models

JG Michopoulos, AP Iliopoulos, C Farhat… - Journal of …, 2024 - Elsevier
The present paper describes a proposed solution for reducing the complexity and time
required by experienced users of legacy codes for solving multiphysics problems. A bottom …

Building architectures for data‐intensive science using the ADAGE framework

L Yao, FA Rabhi - Concurrency and Computation: Practice and …, 2015 - Wiley Online Library
One of the main activities in data‐intensive science is data analysis. Although there are
many popular technologies that can assist scientists in various isolated aspects of data …

A parallel cellular tool for interactive modeling and simulation

G Spezzano, D Talia, S Di Gregorio… - IEEE Computational …, 1996 - ieeexplore.ieee.org
The paper discusses Camel, an interactive parallel programming environment based on
cellular automata. With Camel users can develop high-performance applications in science …

Simflowny: A general-purpose platform for the management of physical models and simulation problems

A Arbona, A Artigues, C Bona-Casas, J Massó… - Computer Physics …, 2013 - Elsevier
Simflowny is a software platform which aims to formalize the main elements of a simulation
flow. It allows users to manage (i) formal representations of physical models based on Initial …

[LIBRO][B] Enabling Technologies for Computational Science: Frameworks, Middleware and Environments

EN Houstis, JR Rice, E Gallopoulos, R Bramley - 2000 - books.google.com
Enabling Technologies for Computational Science assesses future application computing
needs, identifies research directions in problem-solving environments (PSEs), addresses …

[PDF][PDF] Scientific Workflows.

B Ludäscher, S Bowers, TM McPhillips - 2009 - Citeseer
Scientific Workflows Page 1 Scientific Workflows, B. Ludäscher pPOD @ NESCENT, Sept ’07
Scientific Workflows: A(nother) Vision of pPOD “Data Integration” !? Bertram Ludäscher …

Future problem solving environments for computational science

EN Houstis, JR Rice - Mathematics and Computers in Simulation, 2000 - Elsevier
In this paper we review the current state of the problem solving environment (PSE) field and
make projections for the future. First we describe the computing context, the definition of a …