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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

In this tutorial you will learn about the data storage systems available for academic research at the University of Minnesota.

This one-day, hands-on workshop provides an introduction on how to write a parallel program using MPI and will help researchers write better and portable parallel codes for distributed-memory Linux clusters.

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...

Blue Waters Call for Proposals

The Great Lakes Consortium for Petascale Computation (GLCPC) has issued a call for proposals for allocations on the Blue Waters High-Performance Computing System. Please see the GLCPC website for details on the call for proposals. Note that only principal investigators affiliated with an...

MSI PI David Blank Receives Taylor Service Award

Professor David Blank , an MSI PI from the Department of Chemistry , has received the College of Science and Engineering (CSE) 2016 George W. Taylor Award for Distinguished Service. This award recognizes outstanding service to the University of Minnesota. An article about the award appears on the...

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