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.
CITATION STYLE
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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