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Tackling Exascale S...
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
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- Páll, Szilard (författare)
- KTH,Beräkningsbiofysik,Science for Life Laboratory, SciLifeLab
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- Abraham, Mark James (författare)
- KTH,Beräkningsbiofysik,Science for Life Laboratory, SciLifeLab
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Kutzner, Carsten (författare)
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Hess, Berk (författare)
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- Lindahl, Erik (författare)
- Stockholms universitet,KTH,Beräkningsbiofysik,Science for Life Laboratory, SciLifeLab,Department of Biochemistry & Biophysics, Center for Biomembrane Research, Stockholm University, Stockholm, Sweden,Institutionen för biokemi och biofysik,Royal Institute of Technology, Sweden
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(creator_code:org_t)
- 2015-02-19
- 2015
- Engelska.
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Ingår i: Solving software challenges for exascale. - Cham : Springer Publishing Company. - 9783319159751 - 9783319159768 ; , s. 3-27
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- kon (ämneskategori)
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