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@ARTICLE{Bolnykh:872835,
      author       = {Bolnykh, Viacheslav and Olsen, Jógvan Magnus Haugaard and
                      Meloni, Simone and Bircher, Martin P. and Ippoliti, Emiliano
                      and Carloni, Paolo and Rothlisberger, Ursula},
      title        = {{E}xtreme {S}calability of {DFT}-{B}ased {QM}/{MM} {MD}
                      {S}imulations {U}sing {M}i{M}i{C}},
      journal      = {Journal of chemical theory and computation},
      volume       = {15},
      number       = {10},
      issn         = {1549-9626},
      address      = {Washington, DC},
      reportid     = {FZJ-2020-00305},
      pages        = {5601 - 5613},
      year         = {2019},
      abstract     = {We present a highly scalable DFT-based QM/MM implementation
                      developed within MiMiC, a recently introduced multiscale
                      modeling framework that uses a loose-coupling strategy in
                      conjunction with a multiple-program multiple-data (MPMD)
                      approach. The computation of electrostatic QM/MM
                      interactions is parallelized exploiting both distributed-
                      and shared-memory strategies. Here, we use the efficient
                      CPMD and GROMACS programs as QM and MM engines,
                      respectively. The scalability is demonstrated through
                      large-scale benchmark simulations of realistic biomolecular
                      systems employing non-hybrid and hybrid GGA
                      exchange–correlation functionals. We show that the
                      loose-coupling strategy adopted in MiMiC, with its inherent
                      high flexibility, does not carry any significant
                      computational overhead compared to a tight-coupling scheme.
                      Furthermore, we demonstrate that the adopted parallelization
                      strategy enables scaling up to 13,000 CPU cores with
                      efficiency above $70\%,$ thus making DFT-based QM/MM MD
                      simulations using hybrid functionals at the nanosecond scale
                      accessible.},
      cin          = {IAS-5 / INM-9},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31498615},
      UT           = {WOS:000489678700037},
      doi          = {10.1021/acs.jctc.9b00424},
      url          = {https://juser.fz-juelich.de/record/872835},
}