The March 2014 HPC Tech Talk (Tuesday, March 18th from 4-5PM) will provide some brief OSC updates, have a user-driven Q&A session, and will close with a live demonstration of OSC's OnDemand service. You can register for the WebEX session here. Slides are available below.
The February 2014 SUG HPC Tech Talk focused on using the NVIDIA GPUs for computational chemistry. Slides are attached.
Here are the queues available on Oakley. Please note that you will be routed to the appropriate queue based on your walltime and job size request.
|Name||Nodes available||max walltime||max job size||notes|
Available minus reservations
The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.
Several versions of the software package are available at OSC. Search for csd in this list:
module avail csd
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.
GLPK (GNU Linear Programming Kit) is a set of open source LP (linear programming) and MIP (mixed integer problem) routines written in ANSI C, which can be called from within C programs.
Availability & Restrictions
GLPK is available to all OSC users without restriction.
The following versions are available on OSC systems:
Principal Investigators of OSC projects are responsible for updating their authorized user list, their outside funding sources, and their publications and presentations that acknowledge OSC. All of these tasks can be accomplished through the ARMSTRONG portal (https://armstrong.osc.edu). PIs are also responsible for monitoring their project's Resource Unit balance and for submitting a proposal to the Allocations Committee of the Statewide Users Group before the balance goes negative.
CFX is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
Availability and Restrictions
CFX is available on Oakley and Glenn Clusters. The versions currently available at OSC are:
Quantum ESPRESSO is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.