Research Innovation through Next-Generation Supercomputing (RINGS)
EMSL Project ID
49657
Abstract
The subsurface environment is highly heterogeneous and structured across a wide range of physical scales. Microorganisms sense and respond to environmental conditions within a very small spatial domain, typically within a single pore of a porous medium (order 10-5 m). That environment is influenced strongly by fluid flow and material transport in flowing fluids, which in turn is controlled by the interaction of physical structures and chemical conditions across a range of scales from the pore scale to the various scales of geological structure (up to many km in size). A key element of EMSL’s computational strategy is implementation of new multiscale modeling methods to connect process understanding and mechanisms at small scales (molecular to cellular to pore) with phenomena that impact human experience at much larger scales (laboratory to field and ultimately to the globe). Multiscale modeling can take many different forms and its application to subsurface environmental and biological sciences is still relatively immature. This project will take the first steps toward development of a new multiscale topical computing capability for BER. Our primary objective is to install and upgrade a suite of new codes on Cascade that are highly relevant to the BER-focused science themes in order to broaden the scope of simulations run on EMSL supercomputers and increase BER relevance of Cascade utilization. Secondary objectives include 1) developing collaborative relationships with potential new EMSL users in BER science space; 2) developing insights into computational requirements for BER scientific computing to be used in design of future HPC systems; and 3) increasing utilization of the Intel MIC coprocessors through advanced code modifications. Six initial sub-projects were started in Fy16 and scoped with project-specific aims: 1) Hydrology project: Develop a general multiscale coupling of pore-scale (Pore Network Model, PNM) and continuum-scale (PFLOTRAN) multiphase flow simulators using a mortar-based coupling approach; 2) Soil project: Incorporate the volume-of-fluid (VOF) method for multiphase flow simulation into the TETHYS pore-scale flow simulator, and develop an interface to the multicomponent reaction code BIOGEOCHEM, to create a high-performance pore-scale multiphase flow and reactive transport simulator; 3) SPH Project: Port the SPH pore-scale simulator to Cascade and demonstrate integrated multiphase flow and reactive transport capability; 4) Biology project: Implement and integrate the Biocellion and Boltzmann codes on Cascade for multi-scale simulation of multicellular microbial community dynamics (coupled to NWChem for free energy calculations); 5) NOM Project: Utilize NWChem to simulate reactions of natural organic matter with mineral surfaces and develop fundamental rates for use in pore-scale simulations; and 6) Akuna-GEOSIM project: Develop an interface to the GEOSIM code for simulation of multiscale heterogeneous aquifer properties within the Akuna scientific workflow environment, and couple to eSTOMP fluid flow and reactive transport simulator.
Project Details
Start Date
2016-10-05
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members