Experiences Porting NAMD to the Data Parallel C++ Programming Model

HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution. We describe our experiences porting the NAMD molecular dynamic...

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Veröffentlicht in:International Workshop on OpenCL Jg. 2022
Hauptverfasser: Hardy, David J, Choi, Jaemin, Jiang, Wei, Tajkhorshid, Emad
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States 01.05.2022
Schlagworte:
SYCL
Molecular Dynamics
oneAPI
DPC++
NAMD
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Zusammenfassung:HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution. We describe our experiences porting the NAMD molecular dynamics application with its GPU-offload force kernels to SYCL/DPC++. Results are shown that demonstrate correctness of the porting effort.
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DOI:10.1145/3529538.3529560