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@ARTICLE{Halver:845262,
      author       = {Halver, Rene and Homberg, Wilhelm and Sutmann, Godehard},
      title        = {{F}unction portability of molecular dynamics on
                      heterogeneous parallel architectures with {O}pen{CL}},
      journal      = {The journal of supercomputing},
      volume       = {74},
      number       = {4},
      issn         = {1573-0484},
      address      = {Dordrecht [u.a.]},
      publisher    = {Springer Science + Business Media B.V},
      reportid     = {FZJ-2018-02543},
      pages        = {1522 - 1533},
      year         = {2018},
      abstract     = {Classical molecular dynamics simulation for atomistic
                      systems is implemented in OpenCL and benchmarked on a
                      variety of different hardware platforms. Modifying the
                      number of particles and system size in the study provides
                      insight into characteristics of parallel compute platforms,
                      where latency, data transfer, memory access characteristics
                      and compute intense work can be identified as fingerprints
                      in benchmark runs. Data layouts are compared, for which the
                      access of structure-of-arrays shows best performance in most
                      cases. It is demonstrated that function portability can be
                      achieved straightforwardly with OpenCL, while performance
                      portability lacks behind as various architectures strongly
                      depend on specific vectorisation optimisation.},
      cin          = {JSC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000428284000010},
      doi          = {10.1007/s11227-017-2232-2},
      url          = {https://juser.fz-juelich.de/record/845262},
}