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Conquering the OSC Batch Environment
“Why Must I Get in Line? I Want to Run Now!”
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.
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)
This document shows you how to set soft limits using the
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.