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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham; Teemu J. Murtola; Roland Schulz; Szilárd Páll; Jeremy C. Smith; Berk Hess; Erik Lindahl · SoftwareX · 2015

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Author / responsible party
M Abraham; Teemu J. Murtola; Roland Schulz; Szilárd Páll; Jeremy C. Smith; Berk Hess; Erik Lindahl
Publisher
SoftwareX
Year
2015
Language
English

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GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported. In version 5, it reaches new performance heights, through several new and enhanced parallelization algorithms. These work on every level; SIMD registers inside cores, multithreading, heterogeneous CPU-GPU acceleration, state-of-the-art 3D domain decomposition, and ensemble-level parallelization through built-in replica exchange and the separate Copernicus framework. The latest best-in-class compressed trajectory storage format is supported.

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APA 7

Abraham, M, Murtola, T. J, Schulz, R, Páll, S, Smith, J. C, Hess, B, & Lindahl, E. (2015). GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. https://doi.org/10.1016/j.softx.2015.06.001

MLA

Abraham, M, et al. "GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers." 2015. https://doi.org/10.1016/j.softx.2015.06.001.

Chicago

Abraham, M, Teemu J. Murtola, Roland Schulz, Szilárd Páll, Jeremy C. Smith, Berk Hess, and Erik Lindahl. 2015. "GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers.". https://doi.org/10.1016/j.softx.2015.06.001.

Harvard

Abraham, M. et al. 2015, GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX, available at: https://doi.org/10.1016/j.softx.2015.06.001 [Accessed 8 Aug. 2026].

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Title
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
Author / contributors
M Abraham; Teemu J. Murtola; Roland Schulz; Szilárd Páll; Jeremy C. Smith; Berk Hess; Erik Lindahl
Publisher
SoftwareX
Publication year
2015
Language
English

Subjects

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Computer science; Parallelism (grammar); Parallel computing; Data parallelism; Supercomputer; Computer architecture; Computational science
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