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Conquering the OSC Batch Environment
or
“Why Must I Get in Line? I Want to Run Now!”
Owens, Pitzer
Q-Chem is a general purpose ab initio electronic structure program. Its latest version emphasizes Self-Consistent Field, especially Density Functional Theory, post Hartree-Fock, and innovative algorithms for fast performance and reduced scaling calculations.
Ascend, Owens, Pitzer
Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms. Boost is portable and performs well on a wide variety of platforms.
The July 2014 HPC Tech Talk (Tuesday, July 22nd from 4-5PM) will provide a talk about OSC Roadmap, which includes OSC business model and service catalog, "Condo" pilot project, Ruby cluster, and FY15 capital budget. To get the WebEX information and add a calendar entry, go here. Slides are available below.
June 5th, 2014
10:00 a.m.: Coffee and Tea (BALE Conference)
10:15 a.m.: Committee Meetings
Hardware and Operations (BALE Conference)
Owens, Pitzer
Owens, Pitzer
This document shows you how to set soft limits using the ulimit command.
Owens, Pitzer
The General Atomic and Molecular Electronic Structure System (GAMESS) is a flexible ab initio electronic structure program. Its latest version can perform general valence bond, multiconfiguration self-consistent field, Möller-Plesset, coupled-cluster, and configuration interaction calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available.
Owens, Pitzer
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
The April 2014 HPC Tech Talk (Tuesday, April 22th from 4-5PM) will provide some brief OSC updates, have a user-driven Q&A session, and will close with an invited talk about MPI-3 from the MVAPICH developers from The Ohio State University. To get the WebEX information and add a calendar entry, go here. Slides are available below.
