LAMMPS Molecular Dynamics Simulator

Time 2020-09-14 04:02:36

Web Name: LAMMPS Molecular Dynamics Simulator

WebSite: http://lammps.sandia.gov

ID:45770

Keywords:

Molecular,LAMMPS,Simulator,LAMMPS,moleculardynamics

Description:

LAMMPS is a classical molecular dynamics code with a focus onmaterials modeling. It's an acronym for Large-scale Atomic/MolecularMassively Parallel Simulator.LAMMPS has potentials for solid-state materials (metals,semiconductors) and soft matter (biomolecules, polymers) andcoarse-grained or mesoscopic systems. It can be used to model atomsor, more generically, as a parallel particle simulator at the atomic,meso, or continuum scale.LAMMPS runs on single processors or in parallel using message-passingtechniques and a spatial-decomposition of the simulation domain. Manyof its models have versions that provide accelerated performance onCPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy tomodify or extend with new functionality.LAMMPS is distributed as an open source code underthe terms of the GPL. The current version can be downloadedhere. Links are also included to older versions. AllLAMMPS development is done viaGitHub, so all versions can also beaccessed there. Periodic releases are also posted toSourceForge.LAMMPS is distributed by Sandia National Laboratories, a USDepartment of Energy laboratory. The main authors of LAMMPS arelisted on this page along with contact info and othercontributors. Funding for LAMMPS development has come primarily fromDOE (OASCR, OBER, ASCI, LDRD, Genomes-to-Life) and is acknowledgedhere.The LAMMPS web site is hosted by Sandia, which has this Privacy andSecurity statement. (8/20) Support for tiled (load-balanced)decompositions with long-range Coulombics (PPPM), triclinic simulationboxes, and multi-style neighboring. See detailshere (11/18) New hyper command for runningtime-accelerated global or local hyperdynamics simulations. Seedetails here. (10/18) Kokkos support (GPU) forgranular interactions. See details here. (10/18) New USER-PTM package forperforming a polyhedral template matching analysis to characterizelocal structure. See detailshere. (9/18) New USER-SCAFACOS package forusing the ScaFaCoS library from LAMMPS. See detailshere. (9/18) New MESSAGE package forclient/server coupling between LAMMPS and another code via theCSlib. See detailshere. (8/18) New stable release, 22Aug18version. See detailshere (8/18) New CMake option for buildingLAMMPS and all of its packages, as an alternative to traditional make.See details here. (6/18) New SPIN package for modeling thedynamics of magnetic atomic spins, coupled to the usual MD motion ofatoms. See details here. (5/18) New fix bond/react command toenable simulation of one or more complex heuristic reactions thatrearrange molecular topology. See detailshere. (3/18) New stable release, 16Mar18version. See detailshere. Old new (see the Pictures andMovies pages for more examples of LAMMPScalculations) Blood flow in capillaries This is work by Kirill Lykov (kirill.lykov at usi.ch), Xuejin Li et alat the USI, Switzerland and Brown University, USA to develop new OpenBoundary Condition (OBC) methods for particle-based methods suitableto simulate flow of deformable bodies in complex computational domainswith several inlets and outlets.The image (left) and movie (right) show the application of the OBCs tored blood cell flow in a straight pipe, bifurcation, and a part of acapillary network. The program Blender was used for the rendering.This paper has further details.Inflow/Outflow Boundary Conditions for Particle-Based Blood FlowSimulations: Application to Arterial Bifurcations and Trees, K.Lykov, X. Li, H. Lei, I. V. Pivkin, G. E. Karniadakis, PLoSComputational Biology 11(8): e1004410(2015). (doi:10.1371/journal.pcbi.1004410)(abstract)

TAGS:Molecular LAMMPS Simulator LAMMPS moleculardynamics

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