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MSI PIs Honored for Groundbreaking Research

Two MSI PIs from the Department of Computer Science and Engineering , Professor George Karypis and the late Professor John Riedl, will receive the 2016 Seoul Test of Time Award at the World Wide Web Conference in Montreal, Canada later this month. Professors Karypis and Riedl, along with Professor...

Open Science Grid User School 2016

The Open Science Grid (OSG) User School is soliciting applications for students to attend the 2016 session, July 25-29, 2016. This school is intended for researchers who want to learn how they could use high-performance computing in their work. The school takes place on the campus of the University...

MSI Users Bulletin - September 2015 (Volume 12, Number 3)

The Users Bulletin provides a summary of new policies, procedures, and events of interest to MSI users. It is published quarterly. 1. Xeon Phi Seminars: Intel will be providing a seminar and hands-on training about developing codes for the Xeon Phi coprocessor. The seminar will be held on September...

MSI Users Bulletin - September 2015

Published on September 15, 2015 The Users Bulletin provides a summary of new policies, procedures, and events of interest to MSI users. It is published quarterly. 1. Xeon Phi Seminars: Intel will be providing a seminar and hands-on training about developing codes for the Xeon Phi coprocessor. The...

LAPACK

LAPACK provides routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems. It has been designed to be efficient on a wide range of modern high-performance computers.

Computed Pathways of Biomass Molecules

Abstract: 

Computed Pathways of Biomass Molecules

These researchers are using Gaussian to perform calculations of energetics of reactants, products, and intermediates of reaction pathways of biomass-derived compounds.

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Group name: 
dauenha0

Simulating Complex Chemical Systems and Processes

Abstract: 

Simulating Complex Chemical Systems and Processes

The Siepmann group develops a variety of computational chemistry tools including: Monte Carlo algorithms for efficient sampling of macromolecular conformations and spatial distributions in multi-component multi-phase systems; 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’s efforts are directed to investigating:

  • Chromatographic retention processes including various forms of liquid chromatography and size exclusion chromatography
  • The solvation mechanisms in liquid-liquid and supercritical extraction systems and in surfactant solutions
  • High-throughput screening of nanoporous materials for energy applications
  • The nucleation of atmospheric aerosols
  • Structural characteristics of organic chromophores in heterogeneous media
  • First principles simulations of reactive phase equilibria
  • Prediction of PVT properties of interest for enhanced oil and gas recovery

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.

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Group name: 
siepmann

IBM Town Hall Meeting, September 20

posted on September 12, 2013 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. IBM will be on-site Friday, September 20...

Message from the Director

The Minnesota Supercomputing Institute (MSI) provides advanced research computing infrastructure and expertise in scientific computing, informatics, and application development to the University of Minnesota research and scholarly community and to external partners across all areas of human inquiry...

Seventh Graders Introduced to Supercomputing

On July 1, 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 computers. The students are taking a class in Math and Programming as part of the Minnesota...

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