LAMMPS Molecular Dynamics Simulator

lamp: a device that generates light, heat, or therapeutic radiation; something that illumines the mind or soul -- www.dictionary.com

hover to animate -- input script

physical analog

2021 Virtual LAMMPS Workshop and Symposium, week of Aug 9th, hosted by Temple University. Registration link.

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LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. Many of its models have versions that provide accelerated performance on CPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy to modify or extend with new functionality.

LAMMPS is distributed as an open source code under the terms of the GPL. The current version can be downloaded here. Links are also included to older versions. All LAMMPS development is done via GitHub, so all versions can also be accessed there. Periodic releases are also posted to SourceForge.

LAMMPS is distributed by Sandia National Laboratories, a US Department of Energy laboratory. The main authors of LAMMPS are listed on this page along with contact info and other contributors. Funding for LAMMPS development has come primarily from DOE (OASCR, OBER, ASCI, LDRD, Genomes-to-Life) and is acknowledged here.

The LAMMPS web site is hosted by Sandia, which has this Privacy and Security statement.

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Recent LAMMPS News

(10/20) New stable release, 29Oct20 version. See details here
(10/20) New Progammers Guide section of the manual with info on the library API in several languages and use of Python with LAMMPS.
(8/20) Support for tiled (load-balanced) decompositions with long-range Coulombics (PPPM), triclinic simulation boxes, and multi-style neighboring. See details here
(6/20) New MLIAP package (machine learned interatomic potentials) to enable ML desciptors and modeled to be developed independently and mixed and matched. See details here
(4/20) Support for AMD GPUs and its ROCm interface via the GPU package. See details here
(3/20) New stable release, 3Mar20 version. See details here
(2/20) Improved version of the FIRE minimizer. See details here
(8/19) New stable release, 7Aug19 version. See details here
(6/19) New stable release, 5Jun19 version. See details here
(12/18) New stable release, 12Dec18 version. See details here
(11/18) New hyper command for running time-accelerated global or local hyperdynamics simulations. See details here.
(10/18) Kokkos support (GPU) for granular interactions. See details here.
(10/18) New USER-PTM package for performing a polyhedral template matching analysis to characterize local structure. See details here.
(9/18) New USER-SCAFACOS package for using the ScaFaCoS library from LAMMPS. See details here.
(9/18) New MESSAGE package for client/server coupling between LAMMPS and another code via the CSlib. See details here.
(8/18) New stable release, 22Aug18 version. See details here
(8/18) New CMake option for building LAMMPS and all of its packages, as an alternative to traditional make. See details here.
(6/18) New SPIN package for modeling the dynamics of magnetic atomic spins, coupled to the usual MD motion of atoms. See details here.
(5/18) New fix bond/react command to enable simulation of one or more complex heuristic reactions that rearrange molecular topology. See details here.
(3/18) New stable release, 16Mar18 version. See details here.
Old new

LAMMPS Highlight

(see the Pictures and Movies pages for more examples of LAMMPS calculations)

Blood flow in capillaries

This is work by Kirill Lykov (kirill.lykov at usi.ch), Xuejin Li et al at the USI, Switzerland and Brown University, USA to develop new Open Boundary Condition (OBC) methods for particle-based methods suitable to simulate flow of deformable bodies in complex computational domains with several inlets and outlets.

The image (left) and movie (right) show the application of the OBCs to red blood cell flow in a straight pipe, bifurcation, and a part of a capillary network. The program Blender was used for the rendering.

This paper has further details.

Inflow/Outflow Boundary Conditions for Particle-Based Blood Flow Simulations: Application to Arterial Bifurcations and Trees, K. Lykov, X. Li, H. Lei, I. V. Pivkin, G. E. Karniadakis, PLoS Computational Biology 11(8): e1004410 (2015). (doi:10.1371/journal.pcbi.1004410) (abstract)