科研之友
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摘要
During the past few years, graphics processing units (CPUs) have become extremely popular in the high performance computing community. In this study, we present an implementation of an acceleration engine for the solvent solvent interaction evaluation of molecular dynamics simulations. By careful optimization of the algorithm speed-ups up to a factor of 54 (single-precision CPU vs. double-precision CPU) could be achieved. The accuracy of the single-precision CPU implementation is carefully investigated and does not influence structural, thermodynamic, and dynamic quantities. Therefore, the implementation enables users of the GROMOS software for bimolecular simulation to run the solvent solvent interaction evaluation on a GPU, and thus, to speed-up their simulations by a factor 6-9.
- 出版日期2010-6
