Title: Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

Abstract

Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochasticmore » Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. Finally, in the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM).« less

Authors:

Tang, Yu-Hang  ^[1];

• Search DOE PAGES for author "Tang, Yu-Hang"
• Search DOE PAGES for ORCID "0000-0001-7424-5439"

Kudo, Shuhei ^[2]; Bian, Xin  ^[1];

• Search DOE PAGES for author "Bian, Xin"
• Search DOE PAGES for ORCID "0000-0002-7641-4715"

Li, Zhen  ^[1];

• Search DOE PAGES for author "Li, Zhen"
• Search DOE PAGES for ORCID "0000-0002-0936-6928"

Karniadakis, George Em ^[3]

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+ Show Author Affiliations

1. Brown Univ., Providence, RI (United States). Division of Applied Mathematics
2. Kobe Univ., Kobe (Japan). Graduate School of System Informatics
3. Brown Univ., Providence, RI (United States). Division of Applied Mathematics; Pacific Northwest National Lab., Richland, WA (United States). Collaboratory on Mathematics for Mesoscopic Modeling of Materials

Publication Date:

Tue Sep 15 00:00:00 EDT 2015

Research Org.:

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:

USDOE Office of Science (SC)

OSTI Identifier:

1565300

Alternate Identifier(s):

OSTI ID: 1249987

Grant/Contract Number:  

FA9550-12-1-0463

Resource Type:

Accepted Manuscript

Journal Name:

Journal of Computational Physics

Additional Journal Information:

Journal Volume: 297; Journal Issue: C; Journal ID: ISSN 0021-9991

Publisher:

Elsevier

Country of Publication:

United States

Language:

English

Subject:

97 MATHEMATICS AND COMPUTING; computer science; physics; multiscale modeling; concurrent coupling; multiphysics simulation; energy-conserving DPD; SPH; FEM; programming framework