Search Results for "parallel"

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

CPSeis is the open-source version of ConocoPhillips' former seismic processing system. Uses Fortran 90 and C/C++ layers for I/O. The new system was designed using an MPI-parallel model and works well on Linux clusters or on individual workstations.

NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time...

...Rocstar couples multiple domain-specific simulation packages and disparately discretized domains and provides several simulation-supporting services including conservative and accurate data transfer, surface propagation, and parallel I/O. Rocstar is MPI parallel and routinely executes large simulations on massively parallel platforms. Rocstar was originally developed at the University of Illinois Center for Simulation of Advanced Rockets (CSAR) under Department of Energy ASCI funding. Ongoing development of Rocstar is conducted by Illinois Rocstar LLC with company IR&D and continued DOE SBIR funding.

Airfoil optimization using the highly-regarded Xfoil engine for aerodynamic calculations. Starting with a seed airfoil, Xoptfoil uses particle swarm, genetic algorithm and direct search methodologies to perturb the geometry and maximize performance. The user selects a number of operating points over which to optimize, desired constraints, and the optimizer does the rest.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The...

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

PARAMESH is a package of Fortran 90 subroutines designed to provide an application developer with an easy route to extend an existing serial code which uses a logically cartesian structured mesh into a parallel code with adaptive mesh refinement(AMR).

HYP CFD is a structured, 3-D Navier-Stokes, MPI parallel multi-block computational fluid dynamics program for fluid thermophysics research, and high speed aerospace vehicle and propulsion applications.

In many parallel scientific applications the process of grid generation, decomposition, message passing, and performance measurements are of similar stucture. The projects intention is to develop a generic function library that will contain all these.