TY  - JOUR
AU  - Bolnykh, Viacheslav
AU  - Olsen, Jógvan Magnus Haugaard
AU  - Meloni, Simone
AU  - Bircher, Martin P.
AU  - Ippoliti, Emiliano
AU  - Carloni, Paolo
AU  - Rothlisberger, Ursula
TI  - Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
JO  - Journal of chemical theory and computation
VL  - 15
IS  - 10
SN  - 1549-9626
CY  - Washington, DC
M1  - FZJ-2020-00305
SP  - 5601 - 5613
PY  - 2019
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:31498615
UR  - <Go to ISI:>//WOS:000489678700037
DO  - DOI:10.1021/acs.jctc.9b00424
UR  - https://juser.fz-juelich.de/record/872835
ER  -