VT GPGPU Use Case Chemistry

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Scientific Discipline

Chemistry

Institute or Community

  • CYFRONET, Poland

Keywords

  • Commercial TeraChem, designed exclusively for GPU

Description

Terachem offers only a few computational methods, including Hartree-Fock and Density Functional computations. Especially the second of the methods is of importance for user as it offers good quality results relatively cheap. The software is mainly used for geometry optimisation of fairly large molecules or for so called Born-Oppenheimer Molecular Dynamics. Especially the last one is important for cases where Molecular Mechanics methods (provided by Gromacs, NAMD, Amber and many others) use to fail. The code runs exclusively on GPUs, there is no use of normal processors. Currently we use it on NVidia Tesla M2050 (rarely recently as only 2 GPUs are on a node) and NVidia Tesla M2090 (up to 8 GPUs). Users use to run computations for chemical reaction studies or simulation solute-solvent interactions. Applications can be very broad. The code is thus very attractive for users. GPUs have to be marked as exclusive for TeraChem