Naslov
Towards fully open source GPU accelerated molecular dynamics simulation

Autori
Miletić, Vedran ; Páll, Szilárd ; Gräter, Frauke

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
2016 European LLVM Developers' Meeting

Mjesto i datum
Barcelona, Španjolska, 17.03.2016. - 18.03.2016

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
AMDGPU ; OpenCL ; molecular dynamics

Sažetak
Molecular dynamics is a simulation method for studying movements of atoms and molecules, usually applied in the study of biomolecules and materials. GROMACS open source molecular dynamics simulator supports GPU acceleration using both CUDA and OpenCL. While using CUDA is limited to NVIDIA GPUs and NVIDIA proprietary drivers, compilers and libraries, OpenCL in GROMACS targets both NVIDIA and AMD GPUs. Until this point, OpenCL in GROMACS was only tested on proprietary drivers from NVIDIA and AMD. Advances in AMDGPU LLVM backend and radeonsi Gallium compute stack for Radeon Graphics Core Next (GCN) GPUs are steadily closing the feature gap between the open source and proprietary drivers. Recent announcement from AMD regarding the plan to support the existing open source OpenCL driver and open source their (currently proprietary) OpenCL driver makes it feasible to run GPU accelerated molecular dynamics on fully open source OpenCL stack. Under the guidance and with help from AMD's developers working on LLVM, we are working on improving AMDGPU LLVM backend, radeonsi Gallium compute stack, and libclc to support the OpenCL features GROMACS requires to run. The lightning talk will present the challenges we encountered in the process.

Izvorni jezik
Engleski

Znanstvena područja
Računarstvo

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