Optimization for the Molecular Dynamics Software GROMACS

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Abstract

In this chapter, we will first give a brief introduction about the GROMACS scientific computing software, and its experiment results based on a four-node HPC cluster. Furthermore, we propose and analyze the optimizations for GROMACS.

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ASC Community. (2018). Optimization for the Molecular Dynamics Software GROMACS. In The Student Supercomputer Challenge Guide (pp. 193–201). Springer Singapore. https://doi.org/10.1007/978-981-10-3731-3_12

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