What is LAMMPS?

LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2d or 3d systems with only a few particles up to millions or billions.

LAMMPS can be built and run on a laptop or desktop machine, but is designed for parallel computers. It will run on any parallel machine that supports the MPI message-passing library. This includes shared-memory boxes and distributed-memory clusters and supercomputers.

LAMMPS Benchmarks

Atomic-Fluid Lennard-Jones 5.0 Cutoff on V100s SMX2. (All nodes contain Dual Intel Xeon E5-2698 v4 2.2GHz CPUs. Untuned on Volta, running LAMMPS v2017.)

Exxact LAMMPS GPU Systems for Molecular Dynamics

  • NVIDIA ELITE PARTNER Exxact Corporation works closely with the NVIDIA team to ensure seamless factory development and support.
  • FULLY CUSTOMIZABLE Offering a wide range of customizable options from workstations to clusters to meet your budget, starting at $4,999.
  • PLUG AND PLAY  Exxact systems are fully turnkey, built to perform right out of the box so you avoid the drudgery of configuration and setup.
  • HIGH PERFORMANCE NVIDIA hardware, featuring Tesla V100, GTX 1080ti, or Quadro GV100’s to overcome your most demanding MD challenges
  • PRECONFIGURED With example job submission scripts, benchmarks, a fully validated test suite, and the latest software patches for quick implementation
  • DO MORE SCIENCE!: Have peace of mind, and focus on what matters most, knowing your system is backed by a 3 year warranty and support

In Summary

LAMMPS is a highly flexible, highly scalable software suite for molecular dyamics developed by Sandia National Laboratories and according to their website: “LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. It’s a classical molecular dynamics (MD) code. As the name implies, it’s designed to run well on parallel machines, but it also runs fine on single-processor desktop machines.”

Interested in GPU accelerated systems for LAMMPS? Check out our latest Exxact LAMMPS GPU Systems here!

Or have any questions? Contact us directly here.