Journal article Open Access

Computational efficiency and Amdahl's law for the adaptive resolution simulation technique

Christoph Junghans; Animesh Agarwal; Luigi Delle Site

We discuss the computational performance of the adaptive resolution technique in molecular simulation
when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an
estimate of its efficiency, within 10%–15% accuracy, is given by the Amdahl’s Law adapted to the specific
quantities involved in the problem. The derivation of the predictive formula is general enough that it may
be applied to the general case of molecular dynamics approaches where a reduction of degrees of freedom
in a multiscale fashion occurs.

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