RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles

Abstract

RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating small to medium system sizes (roughly from a few thousand up to hundred thousand particles). It has a performance that is comparable to other GPU-MD codes at large system sizes and substantially better at smaller sizes.RUMD is open-source and consists of a library written in C++ and the CUDA extension to C, an easy-to-use Python interface, and a set of tools for set-up and post-simulation data analysis. The paper describes RUMD's main features, optimizations and performance benchmarks.

22 pages. Resubmission to SciPost Physics

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Cited by in corpus (64)

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• Efficient molecular dynamics simulations with many-body potentials on graphics processing units
• Perspective: Configurational entropy of glass-forming liquids
• Thirty milliseconds in the life of a supercooled liquid
• Phase diagram of Kob-Andersen type binary Lennard-Jones mixtures
• Predicting nonlinear physical aging of glasses from equilibrium relaxation via the material time
• The race to the bottom: approaching the ideal glass?
• Solid-like mean-square displacement in glass-forming liquids
• Freezing and melting line invariants of the Lennard-Jones system
• Mechanical properties of simple computer glasses
• Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations
• Crystallisation Instability in Glassforming Mixtures
• Experimental evidence of a state-point dependent scaling exponent of liquid dynamics
• Time reversibility during the ageing of materials
• Solid-liquid coexistence of the noble elements. II. Neon, krypton and xenon
• $q$-independent slow-dynamics in atomic and molecular systems
• Solid-liquid coexistence of the noble elements. I. Theory illustrated by the case of argon
• Effect of Energy Polydispersity on the Nature of Lennard-Jones Liquids
• Testing the isomorph invariance of the bridge functions of Yukawa one-component plasmas. II. Short range
• Testing the isomorph invariance of the bridge functions of Yukawa one-component plasmas. I. Intermediate and long range
• Distance-as-time in physical aging
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• "Pseudoisomorphs" in liquids with intramolecular degrees of freedom
• Intermolecular distance and density scaling of dynamics in molecular liquids
• An extreme case of density scaling: The Weeks-Chandler-Andersen system at low temperatures
• Computer simulations of the glass transition and glassy materials
• Isomorph invariance and thermodynamics of repulsive dense bi-Yukawa one-component plasmas
• Comparing four hard-sphere approximations for the low-temperature WCA melting line
• Hidden scale invariance at high pressures in gold and five other fcc metal crystals
• How a Supercooled Liquid Borrows Structure from the Crystal
• Connecting Entropy Scaling and Density Scaling
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• Predicting scaling properties from a single fluid configuration
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• Density scaling of generalized Lennard-Jones fluids in different dimensions
• Effectively one-dimensional phase diagram of CuZr liquids and glasses
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• Molecular motion at the experimental glass transition
• Freezing, melting and the onset of glassiness in binary mixtures
• Structure of the Lennard-Jones liquid estimated from a single simulation
• Does mesoscopic elasticity control viscous slowing down in glassforming liquids?
• Isomorph invariance in the liquid and plastic-crystal phases of asymmetric-dumbbell models
• Glassy dynamics and crystalline local order in two-dimensional amorphous silica
• Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations
• Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules
• Single-parameter aging in the weakly nonlinear limit
• Interpolating between pair-potential systems
• Analyzing Molecular Simulations Trajectories by Utilizing CUDA on GPU Architecture
• Large temperature-up-jump simulations of a binary Lennard-Jones system
• Dynamics of viscous liquids and the Random Barrier Model
• Generalized hydrodynamics of the Lennard-Jones liquid in view of hidden scale invariance
• Isomorphs in nanoconfined liquids