Work

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations

Year: 2020

Type: preprint

Abstract: Molecular dynamics simulations resolve biomolecular processes and material properties with incomparable detail. As a result, they consume a significant fraction of worldwide supercomputing resources. With our open source benchmarking software MDBenchmark, expert and novice users alike can easily determine the optimal settings for their specific simulation system, MD engine, software environment, and hardware configuration. Ultimately, saving computation time, energy, and money at essentially no additional cost will produce better science.

Source: ChemRxiv

DOI: 10.26434/chemrxiv.12546371

Authors: Michael Gecht, Marc Siggel, Max Linke, Gerhard Hummer, Juergen Koefinger

Institutions: Max Planck Institute of Biophysics, Goethe University Frankfurt

Language: English

Topic: Parallel Computing and Optimization Techniques

Subfield: Hardware and Architecture

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

Funder: Max-Planck-Gesellschaft

OpenAlex ID: W4232176293

Cites: 28

Cited by:

Related to: 10