TY - JOUR
T1 - MiMiC
T2 - A high-performance framework for multiscale molecular dynamics simulations
AU - Antalík, Andrej
AU - Levy, Andrea
AU - Kvedaravičiūtė, Sonata
AU - Johnson, Sophia K.
AU - Carrasco-Busturia, David
AU - Raghavan, Bharath
AU - Mouvet, François
AU - Acocella, Angela
AU - Das, Sambit
AU - Gavini, Vikram
AU - Mandelli, Davide
AU - Ippoliti, Emiliano
AU - Meloni, Simone
AU - Carloni, Paolo
AU - Rothlisberger, Ursula
AU - Olsen, Jógvan Magnus Haugaard
N1 - Publisher Copyright:
© 2024 Author(s).
PY - 2024
Y1 - 2024
N2 - MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach based on a multiple-program multiple-data (MPMD) paradigm, serving as an intermediary responsible for fast data exchange and interactions between the subsystems. The main goal of MiMiC is to avoid interfering with the underlying parallelization of the external programs, including the operability on hybrid architectures (e.g., CPU/GPU), and keep their setup and execution as close as possible to the original. At the moment, MiMiC offers an efficient implementation of electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) that has demonstrated unprecedented parallel scaling in simulations of large biomolecules using CPMD and GROMACS as QM and MM engines, respectively. However, as it is designed for high flexibility with general multiscale models in mind, it can be straightforwardly extended beyond QM/MM. In this article, we illustrate the software design and the features of the framework, which make it a compelling choice for multiscale simulations in the upcoming era of exascale high-performance computing.
AB - MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach based on a multiple-program multiple-data (MPMD) paradigm, serving as an intermediary responsible for fast data exchange and interactions between the subsystems. The main goal of MiMiC is to avoid interfering with the underlying parallelization of the external programs, including the operability on hybrid architectures (e.g., CPU/GPU), and keep their setup and execution as close as possible to the original. At the moment, MiMiC offers an efficient implementation of electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) that has demonstrated unprecedented parallel scaling in simulations of large biomolecules using CPMD and GROMACS as QM and MM engines, respectively. However, as it is designed for high flexibility with general multiscale models in mind, it can be straightforwardly extended beyond QM/MM. In this article, we illustrate the software design and the features of the framework, which make it a compelling choice for multiscale simulations in the upcoming era of exascale high-performance computing.
U2 - 10.1063/5.0211053
DO - 10.1063/5.0211053
M3 - Journal article
C2 - 38990116
AN - SCOPUS:85198445934
SN - 0021-9606
VL - 161
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 2
M1 - 022501
ER -