VT GPGPU Use Case Bio

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Scientific Discipline

Bio*

Institute or Community

  • CYFRONET, Poland

Keywords

  • NAMD (license?)
  • AMBER, commercial

Description

NAMD: Similar to Gromacs. Uses both CPUs and GPUs but quite smart, i.e. uses GPUs only if it is certain it can benefit from GPUs. Therefore we run it in majority on NVidia Tesla M2050 (2 GPUs per node). GPUs can be shared with other codes at the same time.

AMBER: Similar to NAMD and Gromacs. Rarely used by users. NAMD is preferred. I have read that some serious GPU development is undergoing in version 12 of the software so we may expect some serious boot of performance.