LAMMPS is a classical molecular dynamics package written to run well on parallel machines. The CUDA version of LAMMPS is accelerated by moving the force calculations to the GPU.

Download and Installation

• GPU LAMMPS
• The GPU LAMMPS code is MPI enabled and scales to a large GPU cluster

Benchmark Data

LAMMPS on the GPU scales very well as seen by the results below. Two Tesla GPUs running GPU-LAMMPS outperforms 24 CPUs.

Data courtesy of of Scott Hampton & Pratul K. Agarwal,Oak Ridge National Laboratory

Technical Papers and Presentations

• From SC09: Harnessing GPU Speed to Accelerate LAMMPS Particle Simulation - Paul Crozier, Sandia National Laboratory
• Accelerating molecular dynamics applications using GPUs
• Accelerating quantum chemistry applications using GPUs

Interviews / Videos

• From SC09: Paul Crozier of Sandia National Labs Talks About Using GPUs to Accelerate LAMMPS Up To 100x Compared to CPUs

Discussion Forums

• GPU computing communities on GPUcomputing.net

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