GP-GPU Processing of Molecular Dynamics Simulations

E. MILLAN JUJTIUK; E.M. BRINGA; A. HIGGINGBOTHAM; C. GARCIA GARINO

CABA

Congreso; HPC 2010; 2010

Facultad de Informática - Universidad Nacional de La Plata

Abstract. Graphics Processing Units (GPUs) is an emergent hardwaretechnology potentially suitable for High Performance Applications. Inthis work GPU processing of Molecular Dynamics (MD) simulations isdiscussed. An overview of GPU architecture is provided and its mainfeatures are outlined. Some relevant atomistic MD applications are pro-cessed using GPU hardware. The same applications are simulated usingCPU oriented applications as well in order to obtain comparable results.In this case both serial and MPI codes are considered. Wall-clock timingof GPU results obtained with a relatively low-end card are found to becomparable to timing from multiple core clusters.