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LAMMPS Features and Capabilities

LAMMPS Features and CapabilitiesSteve PlimptonSandia National Users and Developers WorkshopInternational Centre for Theoretical Physics (ICTP)March 2014 - Trieste, ItalyPresentation: SAND2014-2239 CClassical MD in a nutshellLAMMPS from 10,000 metersLarge-scale Atomic/Molecular Massively Parallel MD codeOpen source, portable C++3-legged stool: soft matter, solids, mesoscaleParticle simulator at varying length and time scaleselectrons atomistic coarse-grained continuumSpatial-decomposition of simulation domain for parallelismMD, non-equilibrium MD, energy minimizationGPU and OpenMP enhancedCan be coupled to other scales: QM, kMC, FE, CFD, .. LAMMPS from 10,000 metersLarge-scale Atomic/Molecular Massively Parallel MD codeOpen source, portable C++3-legged stool: soft matter, solids, mesoscaleParticle simulator at varying length and time scaleselectrons atomistic coarse-grained continuumSpatial-decomposition of simulation domain for parallelismMD, non-equilibrium MD

Structure of typical input scripts 1 Unitsandatom style 2 Create simulationboxandatoms region, create box, create atoms, region commands lattice command vs box units read data command data le is a text le

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