%0 Journal Article
%A Bolnykh, Viacheslav
%A Olsen, Jógvan Magnus Haugaard
%A Meloni, Simone
%A Bircher, Martin P.
%A Ippoliti, Emiliano
%A Carloni, Paolo
%A Rothlisberger, Ursula
%T Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
%J Journal of chemical theory and computation
%V 15
%N 10
%@ 1549-9626
%C Washington, DC
%M FZJ-2020-00305
%P 5601 - 5613
%D 2019
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:31498615
%U <Go to ISI:>//WOS:000489678700037
%R 10.1021/acs.jctc.9b00424
%U https://juser.fz-juelich.de/record/872835