Name
Abstract | ||
|---|---|---|
Multiscale simulation is a promising approach for addressing a variety of real-world engineering problems. Various mathematical approaches have been proposed to link single-scale models of physics into multiscale models. In order to be effective, new multiscale simulation algorithms must be implemented which use partial results provided by single-scale software. This work considers aspects of software design for interfacing to existing single-scale simulation code to perform multiscale simulations on a parallel machine. As a practical example, we extended the large-scale atomistic/molecular massively parallel simulator (LAMMPS) atomistic simulation software to facilitate its efficient use as a component of parallel multiscale-simulation software. This required new library interface functions to LAMMPS that side-stepped its dependence on files for input and output and provided efficient access to LAMMPS’s internal state. As a result, we were able to take advantage of LAMMPS’s single-scale performance without adding any multiscale-specific code to LAMMPS itself. We illustrate the use of LAMMPS as a component in three different modes: as a stand-alone application called by a multiscale code, as a parallel library invoked by a serial multiscale code, and as a parallel library invoked by a parallel multiscale code. We conclude that it is possible to efficiently re-use existing single-scale simulation software as a component in multiscale-simulation software. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1007/s00366-009-0156-z | Eng. Comput. (Lond.) |
Keywords | Field | DocType |
parallel library,multiscale model,parallel multiscale code,parallel multiscale simulation,atomistic simulation software,new multiscale simulation algorithm,atomistic to continuum coupling lammps software design molecular dynamics multiscale computation,software component,multiscale code,parallel machine,parallel multiscale-simulation software,multiscale-simulation software,multiscale simulation,simulation software,molecular dynamic,multiscale modeling,software design | Software design,Simulation software,Massively parallel,Computer science,Parallel computing,Interfacing,Theoretical computer science,Input/output,Software,Computational science,Component-based software engineering | Journal |
Volume | Issue | ISSN |
26 | 2 | 1435-5663 |
Citations | PageRank | References |
7 | 0.85 | 2 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Benjamin FrantzDale | 1 | 7 | 0.85 |
| Steven J. Plimpton | 2 | 264 | 22.82 |
| Mark S. Shephard | 3 | 479 | 67.67 |