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190,422 Works

SI2Poster.pdf

Jaber Hasbestan, Scott Aiton, Brenton Peck, Donna Calhoun, Inanc Senocak & Grady Wright
We are developing a massively parallel, open-source computational fluid dynamics (CFD) software package (GEM3D) to study microscale atmospheric flows over complex terrain with super-fine numerical resolutions. Our package uses block structured Cartesian adaptive mesh refinement (AMR) methods to provide a practical, accurate method for geometrically modeling complex terrain and large-eddy simulation techniques with novel dynamic sub-grid scale models for physically modeling incompressible flows in complex terrain. In this poster, we report on some recent results...

SI2Poster.pdf

Jaber Hasbestan, Scott Aiton, Brenton Peck, Donna Calhoun, Inanc Senocak & Grady Wright
We are developing a massively parallel, open-source computational fluid dynamics (CFD) software package (GEM3D) to study microscale atmospheric flows over complex terrain with super-fine numerical resolutions. Our package uses block structured Cartesian adaptive mesh refinement (AMR) methods to provide a practical, accurate method for geometrically modeling complex terrain and large-eddy simulation techniques with novel dynamic sub-grid scale models for physically modeling incompressible flows in complex terrain. In this poster, we report on some recent results...

SI2-SSE: Highly Efficient and Scalable Software for Coarse-Grained Molecular Dynamics

Gregory A Voth
Abstract:
This NSF-SSE project is focused on (1) the development and integration of our cutting-edge coarse grained (CG) and ultra-coarse-grained (UCG) algorithms into the popular LAMMPS molecular dynamics software platform, and (2) the provision of a user-driven online portal/data repository for the CG/UCG modeling community. These software modules will not only enable the wider scientific community to perform CG/UCG simulations that were previously impossible, but also will provide the tools to generate and parameterize CG/UCG models...

SI2-SSE: Highly Efficient and Scalable Software for Coarse-Grained Molecular Dynamics

Gregory A Voth
Abstract:
This NSF-SSE project is focused on (1) the development and integration of our cutting-edge coarse grained (CG) and ultra-coarse-grained (UCG) algorithms into the popular LAMMPS molecular dynamics software platform, and (2) the provision of a user-driven online portal/data repository for the CG/UCG modeling community. These software modules will not only enable the wider scientific community to perform CG/UCG simulations that were previously impossible, but also will provide the tools to generate and parameterize CG/UCG models...

CFDSI_Poster_2018_NSF_PI_MeetingJansen.pdf

Kenneth Jansen
Pre-conceptualization Abstract of CFDSI The conceptualized institute will make a wide variety of powerful simulation, data, and analysis resources available to the fluid dynamics research community by lowering or eliminating barriers associated with the adoption and use of these resources. The software infrastructure will have a number of positive impacts on the fluid dynamics research community. To do so, CFDSI will connect the best research in fluid dynamics to the best research in data science/analytics...

CRESCAT

David Schloen
A poster describing the CRESCAT project at the University of Chicago.

CRESCAT

David Schloen
A poster describing the CRESCAT project at the University of Chicago.

Open OnDemand: Access Clusters, Gateways and Interactive Apps

OH-TECH Consortium, David Hudak, Douglas Johnson, Jeremy Nicklas, Eric Franz, Brian McMichael, Alan Chalker, Troy Baer, Trey Dockendorf & Katharine Cahill
Open OnDemand, developed by the Ohio Supercomputer Center and funded by the National Science Foundation, is an innovative, open-source, web-based portal for accessing high performance computing services available to HPC centers worldwide. Through Open OnDemand, HPC clients can upload and download files, create, edit, submit and monitor jobs, create and share apps, run interactive applications and connect via SSH, all via a web browser, with no client software to install and configure. All you need...

Open OnDemand: Access Clusters, Gateways and Interactive Apps

OH-TECH Consortium, David Hudak, Douglas Johnson, Jeremy Nicklas, Eric Franz, Brian McMichael, Alan Chalker, Troy Baer, Trey Dockendorf & Katharine Cahill
Open OnDemand, developed by the Ohio Supercomputer Center and funded by the National Science Foundation, is an innovative, open-source, web-based portal for accessing high performance computing services available to HPC centers worldwide. Through Open OnDemand, HPC clients can upload and download files, create, edit, submit and monitor jobs, create and share apps, run interactive applications and connect via SSH, all via a web browser, with no client software to install and configure. All you need...

CFDSI_Poster_2018_NSF_PI_MeetingJansen.pdf

Kenneth Jansen
Pre-conceptualization Abstract of CFDSI The conceptualized institute will make a wide variety of powerful simulation, data, and analysis resources available to the fluid dynamics research community by lowering or eliminating barriers associated with the adoption and use of these resources. The software infrastructure will have a number of positive impacts on the fluid dynamics research community. To do so, CFDSI will connect the best research in fluid dynamics to the best research in data science/analytics...

CFDSI_Poster_2018_NSF_PI_MeetingJansen.pdf

Kenneth Jansen
Pre-conceptualization Abstract of CFDSI The conceptualized institute will make a wide variety of powerful simulation, data, and analysis resources available to the fluid dynamics research community by lowering or eliminating barriers associated with the adoption and use of these resources. The software infrastructure will have a number of positive impacts on the fluid dynamics research community. To do so, CFDSI will connect the best research in fluid dynamics to the best research in data science/analytics...

ENKI poster presentation, 2018 SI^2 meeting

Mark Ghiorso
Poster presentation for 2018 NSF SI2 PI MEETING. 48 inches by 36 inches

ENKI poster presentation, 2018 SI^2 meeting

Mark Ghiorso
Poster presentation for 2018 NSF SI2 PI MEETING. 48 inches by 36 inches

SI2-SSE: Development of a Software Framework for Formalizing ForceField Atom-Typing for Molecular Simulation

Christopher Iacovella, Peter Volgyesi & Janos Sallai
The availability of forcefields for molecular simulation has reduced the effort researchers must devote to the difficult and costly task of determining the interactions between species, allowing them to instead focus on the motivating scientific questions. However, determining which parameters in a forcefield to use is still often a tedious and error prone task. Forcefields can contain tens or hundreds of different types of the same element, where each type represents the element in a...

Enabling Multiscale and Multiphysics Applications in Fluid Dynamics, Solid Mechanics, and Fluid-Structure Interaction

Boyce Griffith, Matthew Knepley & N-Patankar@Northwestern.Edu
This is a poster describing results from NSF Awards OAC 1450327, OAC 1450374, and OAC 1607042 for the 2018 NSF Software Infrastructure for Sustained Innovation program PI meeting, April 30, 2018-May 1, 2018 in Washington, DC.

Enabling Multiscale and Multiphysics Applications in Fluid Dynamics, Solid Mechanics, and Fluid-Structure Interaction

Boyce Griffith, Matthew Knepley & N-Patankar@Northwestern.Edu
This is a poster describing results from NSF Awards OAC 1450327, OAC 1450374, and OAC 1607042 for the 2018 NSF Software Infrastructure for Sustained Innovation program PI meeting, April 30, 2018-May 1, 2018 in Washington, DC.

Toward Sustainable Software for Science - Implementing and Assessing Systematic Testing Approaches for Scientific Software

Upulee Kanewala
Custom scientific software is widely used in science and engineering. Often such software plays an important role in critical decision making. But, due to the lack of systematic testing in scientific software, subtle faults can remain undetected. One of the greatest challenges for systematic testing of scientific software is the oracle problem. We aim to develop automated testing techniques to overcome this challenge. These techniques will be implemented in METtester: a publically available testing tool...

Toward Sustainable Software for Science - Implementing and Assessing Systematic Testing Approaches for Scientific Software

Upulee Kanewala
Custom scientific software is widely used in science and engineering. Often such software plays an important role in critical decision making. But, due to the lack of systematic testing in scientific software, subtle faults can remain undetected. One of the greatest challenges for systematic testing of scientific software is the oracle problem. We aim to develop automated testing techniques to overcome this challenge. These techniques will be implemented in METtester: a publically available testing tool...

capitol poster day_hathaway.pdf

Hannah Hathaway
Poster from Colorado State Capitol Poster Day 2018.

capitol poster day_hathaway.pdf

Hannah Hathaway
Poster from Colorado State Capitol Poster Day 2018.

C11Tester: Scaling Testing of C/C++11 Atomics to Real-WorldSystems

Brian Demsky
We have long relied on increased raw computing power to drive technological progress. However, processors are now reaching their limits in terms of raw computing power, and continuing progress will require increased productivity in developing parallel software. Fully leveraging the performance of multi-core processors will in many cases require developers to make use of low-level "atomic" (or indivisible) operations such as those provided by the C11 and C++11 languages, so that can make very fine-grained...

Expanding the Scope of Materials Modeling with EPW Software

Madhusudhan Govindaraju
The aim of the work is to expand the functionalities and broaden the impact of the open-source software Electron-Phonon-Wannier (EPW), a core computer package of the Quantum ESPRESSO suite. EPW implements cutting-edge functionalities which are absent in standard density-functional theory packages, enabling unprecedented levels of accuracy and efficiency in calculations of materials properties defined by the electron-phonon interactions. The objectives include: (1) develop and implement a new capability to model spin-dependent materials properties from first...

Expanding the Scope of Materials Modeling with EPW Software

Madhusudhan Govindaraju
The aim of the work is to expand the functionalities and broaden the impact of the open-source software Electron-Phonon-Wannier (EPW), a core computer package of the Quantum ESPRESSO suite. EPW implements cutting-edge functionalities which are absent in standard density-functional theory packages, enabling unprecedented levels of accuracy and efficiency in calculations of materials properties defined by the electron-phonon interactions. The objectives include: (1) develop and implement a new capability to model spin-dependent materials properties from first...

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