A Box in the Cloud for LAMMPS

A Box in the Cloud for LAMMPS

Monday, Nov 9, 2020

@ CloudyCluster Team

Introduction One of the great features of LAMMPS is that it can run on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. As it’s named acronym implies, Large-scale Atomic/Molecular Massively Parallel Simulator is well suited for parallelization in the cloud, and this article will review ways to optimize those simulations. This can work equally well for Molecular Dynamics and Materials Sciences simulations. Background/Problem Statement (Boundary 3 - x, y, z) If you were to take one of the example input files from the LAMMPS installation directory, you can run the simulations in a few seconds or minutes on a local or cloud machine.

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