Results 11 to 20 of about 8,369 (238)

FitSNAP: Atomistic machine learning with LAMMPS

Journal of Open Source Software, 2023
FitSNAP is a Python package for constructing a wide variety of ML interatomic interaction models that map local atomic environments to energies, forces, stress or other quantities associated with atoms.
Andrew Rohskopf, C. Sievers, Nicholas Lubbers, Mary Alice Cusentnio, James Goff, Jan Janssen, Megan J. McCarthy, David Montes Oca de Zapiain, Svetoslav Nikolov, Khachik Sargsyan, Dionysios Sema, Ember Sikorski, Logan Williams, Aidan P. Thompson, Mitchell A. Wood   +14 more
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Adaptively restrained molecular dynamics in LAMMPS [PDF]

Modelling and Simulation in Materials Science and Engineering, 2017
Abstract Adaptively restrained molecular dynamics (ARMD) is a recently introduced particles simulation method that switches positional degrees of freedom on and off during simulation in order to speed up calculations.
Krishna Kant Singh, Stephane Redon
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From MPI to OpenSHMEM: Porting LAMMPS [PDF]

, 2015
This work details the opportunities and challenges of porting a Petascale, MPI-based application --LAMMPS-- to OpenSHMEM. We investigate the major programming challenges stemming from the differences in communication semantics, address space organization, and synchronization operations between the two programming models.
Chunyan Tang, Aurélien Bouteiller, Thomas Hérault, Manjunath Gorentla Venkata, George Bosilca   +4 more
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Peridynamics with LAMMPS : a user guide. [PDF]

, 2008
Peridynamics is a nonlocal formulation of continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamic model. This document details the implementation of a discrete peridynamic model within the LAMMPS molecular dynamic code.
Lehoucq, Richard B., Silling, Stewart Andrew, Plimpton, Steven James, Parks, Michael L.   +3 more
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Hybrid Monte Carlo with LAMMPS

Journal of Theoretical and Computational Chemistry, 2018
We describe a strategy for performing canonical and isothermal-isobaric ensemble hybrid Monte Carlo (HMC) simulations with the widely-used Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics (MD) software package. The overall workflow for the HMC simulations is handled using an external Python driver script, which ...
Jingxiang Guo, Amir Haji-Akbari, Jeremy C. Palmer   +2 more
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LAMMPS framework for dynamic bonding and an application modeling DNA [PDF]

Computer Physics Communications, 2012
We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types.
Svaneborg, C (via Mendeley Data), CPC, Mendeley   +1 more
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Peridynamics with LAMMPS : a user guide. [PDF]

, 2011
Peridynamics is a nonlocal extension of classical continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamics model. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized within LAMMPS.
Lehoucq, Richard B., Silling, Stewart Andrew, Seleson, Pablo (University of Texas at Austin, Austin, TX), Plimpton, Steven James, Parks, Michael L.   +7 more
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Parallel tempering Monte Carlo in LAMMPS. [PDF]

, 2003
We present here the details of the implementation of the parallel tempering Monte Carlo technique into a LAMMPS, a heavily used massively parallel molecular dynamics code at Sandia. This technique allows for many replicas of a system to be run at different simulation temperatures.
Rintoul, Mark Daniel, Plimpton, Steven James, Sears, Mark P.   +2 more
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Order parameters of crystals in LAMMPS

, 2015
To identify atoms in a bicrystal cell based on the grain to which they belong, LAMMPS is equipped with a feature called order parameters, i.e. the fix orient/fcc command. The command has been adapted for b.c.c crystals in author's doctoral thesis. This document aims to describe the order parameter calculation in detail, including its implementation in ...
Aulia Tegar Wicaksono (432272)
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Constructing EAM potential files for LAMMPS

, 2015
This document presents the anatomy of an EAM potential file for modelling the behaviour of binary iron-helium (Fe-He) system via molecular dynamics (MD) simulation using LAMMPS. The potentials discussed in this document are the Ackland-04, the Aziz-95 and the Gao-11 potentials, describing the Fe-Fe, He-He, and Fe-He interaction, respectively. While the
Aulia Tegar Wicaksono (432272)
openaire   +2 more sources