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DTSTART;TZID=Europe/Stockholm:20240604T094300
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UID:submissions.pasc-conference.org_PASC24_sess158_pos104@linklings.com
SUMMARY:P25 - GPU Benchmarking on Fully Occupied Accelerated Cluster Nodes
  via Molecular Dynamics Software Packages
DESCRIPTION:Poster\n\nPlamen Dobrev, Ivan Pribec, and Gerald Mathias (Leib
 niz Supercomputing Centre)\n\nNowadays, the usage of GPU accelerators in s
 cientific computing is rapidly increasing. In various fields such as molec
 ular and astrophysics simulations, geophysics, and artificial intelligence
  models, modern graphic cards show significant improvement in computationa
 l speed and energy efficiency. Multiple hardware brands and their GPU prod
 ucts offer competitive performance at wide range of prices. Therefore, it 
 is crucial that proper benchmarking of suitable test systems set be carrie
 d out in order to estimate the best configuration for certain computationa
 l cluster or software application. Here, we present benchmarks of Nvidia A
 100, Nvidia A40, AMD MI250X and Intel Ponte Vecchio graphic cards using th
 e GROMACS 2023 and Amber22 molecular modeling packages. To test the GPU oc
 cupancy and eventual computational saturation, we selected a series of sys
 tems, each increasing in size by a factor of two from the previous. To est
 imate the maximum productivity that can be obtained from multiple GPUs loc
 ated on a  single node, we carried out the simulations in such a way so th
 at all GPUs on a node were occupied during the benchmark.\n\nSession Chair
 : Iva Kavcic (Met Office)
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