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Seventh-graders Introduced to Supercomputing

On June 26, 2008, Brian Ropers-Huilman, MSI Director of Systems Administration and Technical Operations, spoke to a group of seventh-grade students about MSI, high-performance computing, and programming for supercomputers. The students are taking a class in Math and Programming as part of the...

MSI Exhibits at SC08

The University of Minnesota's Supercomputing Institute showcased the University's research efforts at this year's Supercomputing Conference held November 15-21, 2008 in Austin, TX. The SC Conference is the premier international conference for high performance computing (HPC), networking, storage...

MSI Fellow Vipin Kumar Receives NSF Grant

Professor and MSI Fellow Vipin Kumar (Computer Science and Engineering) will be leading an interdisciplinary team from the University of Minnesota and other universities nationwide in a $10 million NSF project to study climate change. Professor Kumar's group uses MSI resources to develop the high-...

July 2011

For 21 years, MSI has hosted an Undergraduate Internship Program (UIP) that provides opportunities for students to learn about supercomputing and scientific research. The 2011 MSI UIP began in June and will continue until mid-August. Nine undergraduates from around the country are working with MSI...

Data Storage Acceptable Use

Data storage is a finite and valuable resource. Storage services provided to MSI users are solely intended to support data and computationally intensive research. Storing personal files that are not related to data-intensive or high-performance computing workflows should not be stored on MSI...

Simulating Complex Chemical Systems and Processes

Abstract: 
<h3 class="red">Simulating Complex Chemical Systems and Processes</h3><p>The Siepmann group develops a variety of computational chemistry tools including:&nbsp;Monte Carlo algorithms for efficient sampling of macromolecular conformations and spatial distributions in multi-component multi-phase systems;&nbsp;accurate and transferable force fields with multiple levels of resolution; and first principles simulation approaches. The Siepmann group applies these computational tools to investigate self-aggregation, phase behavior, and partitioning in polar and non-polar bulk fluids and in heterogeneous and interfacial systems. In particular, the group&rsquo;s efforts are directed to investigating:</p><ul><li>Chromatographic retention processes including various forms of liquid chromatography and size exclusion chromatography</li><li>The solvation mechanisms in liquid-liquid and supercritical extraction systems and in surfactant solutions</li><li>High-throughput screening of nanoporous materials for energy applications</li><li>The nucleation of atmospheric aerosols</li><li>Structural characteristics of organic chromophores in heterogeneous media</li><li>First principles simulations of reactive phase equilibria</li><li>Prediction of PVT properties of interest for enhanced oil and gas recovery</li></ul><p>The Siepmann group develops and mostly utilizes their own software programs. Some applications use a parallelization hierarchy where large-scale distribution (for example, 16 independent trajectories at 4 different state points) of small, but long runs (4 to 8 cores for 24 hours) are employed, whereas first principles simulations can efficiently utilize 256 to 8,000 cores.</p><p>Return to this PI&#39;s <a href="https://www.msi.umn.edu/pi/f84702b5093dac7f98a40f39a43257ec/21700">main page</a>.</p>
Group name: 
siepmann

8/13/13: Cray, Inc. Town Hall Meeting, August 20

As part of the selection process for the next HPC system at MSI, we have invited top high-performance computing vendors to present their high-performance computing portfolios and roadmaps to users in a Town Hall setting. We expect a 1-2 hour presentation from each vendor followed by an opportunity...

8/28/13: SGI Town Hall Meeting, August 30

As part of the ongoing selection process for the next HPC system at MSI, MSI has invited top high performance computing vendors to present their high performance computing portfolios and roadmaps to users in a Town Hall setting. SGI will be on-site Friday, August 30, 2013, 9:00am - 12:00pm, to...

Development of High-Performance Methods for Spanning Multiple Length and Time Scales

Abstract: 
<h3 class="red">Development of High-Performance Methods for Spanning Multiple Length and Time Scales</h3><p>This project focuses on the development and application of high-performance methods for spanning multiple length and time scales in atomistic simulations. Efforts will focus on a number of directions:</p><ul><li>Development of a high-performance 3D implementation of the spatial multiscale Quasi-Continuum (QC) method that greatly reduces the computational cost of atomistic simulations by only retaining atomistic resolution where necessary and using a continuum approximation elsewhere. MSI resources are used to test different parallelization strategies and to perform QC production runs in a project related to the fracture of silicon MEMS devices.</li><li>Study of the fracture of single and polycrystalline silicon samples. This includes both practical aspects of fracture of silicon fabricated devices such as MEMS devices as well elucidation of the fundamental physics of dynamic fracture. Studies will include both molecular dynamics (MD) simulations as well as QC3D simulations as noted above.</li><li>Development of a method within the&nbsp;<a href="https://openkim.org">Knowledgebase of Interatomic Models (KIM) project</a>&nbsp;for assessing the transferability of interatomic potentials used in atomistic and multiscale simulations by comparing their predictions to density functional theory (DFT) calculations. MSI resources are used to perform DFT calculations to obtain high quality reference data.</li><li>Development of MD simulations of interpenetration at polymer interfaces to better understand the role of interface structure on polymer adhesion. Both all-atom and coarse grained (multiscale) simulations will be performed.</li></ul><p>A <a href="https://www.msi.umn.edu/content/simulating-novel-properties-nanomaterials">Research Spotlight</a> featuring the group&#39;s work appeared on the MSI website in July 2014.</p><p>Return to this PI&rsquo;s <a href="https://www.msi.umn.edu/pi/a2d0136dedbd43ca6059dcf0b8161f22/18300">main page</a>.</p>
Group name: 
luskin

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