Team GRAAL

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Section: Application Domains

Molecular Dynamics

Lammps is a classical molecular dynamics (MD) code created for simulating molecular and atomic systems such as proteins in solution, liquid-crystals, polymers, zeolites, or simple Lenard-Jonesium. It was designed for distributed-memory parallel computers and runs on any parallel platform that supports the MPI message-passing library or on single-processor workstations. Lammps is mainly written in F90.

Lammps was originally developed as part of a 5-way DoE-sponsored CRADA collaboration between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and Dupont) and 2 DoE laboratories (Sandia and Livermore). The code is freely available under the terms of a simple license agreement that allows you to use it for your own purposes, but not to distribute it further.

We plan to provide the Grid benefit to Lammps with an integration of this application into our Problem Solving Environment, Diet . A computational server will be available from a Diet client and the choice of the best server will be taken by the Diet agent.

The origin of this work comes from a collaboration with MAPLY, a laboratory of applied mathematics at University Lyon 1 (UCBL).


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