GridMD: Program Architecture for Distributed Molecular Simulation

Automatic distributed workflow generation with GridMD library

“…It uses the traditional programming (C++), no special languages, code preprocessing, manual scripting tools or even the knowledge of Grid functionality and middleware are required to describe the GridMD workflow. From the existing Grid instrumentation tools [1,[3][4][5][6], the Grid Superscalar [6] project follows the approach most similar to the one of GridMD [7,15]. Since there are significant differences, we will briefly indicate and dis- cuss them in the following sections.…”

“…The abbreviation GridMD stands for Grid-enabled Molecular Dynamics, however the part of the library responsible for workflow definitions may be used in all kinds of numerical simulation, not limited to the Molecular Dynamics (MD) method. The problem of the workflow definition for large scientific applications is widely discussed [1][2][3][4][5][6][7]. For an application that can be split into separate stages logically linked between each other, one needs a scenario to specify the correct execution order and the dataflow.…”

Computational Engineering on the Grid: Crafting a Distributed Virtual Reactor

“…Besides these immediate benefits, the computational resources of the Grid provide the required performance for large-scale simulations and complex visualization in collaborative environments, which are expected to become of major importance to the modern hi-tech society. Scientific communities have been investing great efforts into development of Grid-aware problem solving environments for complex applications [5]- [21].…”

Distributed Applications from Scratch: Using GridMD Workflow Patterns

“…Recently GridMD [9] C++ class library was proposed, which is designed for the simulations developers, the programmers who create computational applications. Researchers may use these applications in production runs to obtain physical results.…”