The February 2014 SUG HPC Tech Talk focused on using the NVIDIA GPUs for computational chemistry. Slides are attached.
ParaView is an open-source, multi-platform application designed to visualize data sets of size varying from small to very large. ParaView was developed to support distributed computational models for processing large data sets and to create an open, flexible user interface.
Globus Connect is a reliable, high-performance file transfer platform allowing users to transfer large amounts of data seamlessly between systems. It aims to make transfers a "click-and-forget" process by setting up configuration details in the background and automating fault recovery.
Globus can be used for both file transfers between OSC and:
Here are the queues available on Glenn. 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 MATLAB Parallel Computing Toolbox and Distributed Computing Server are designed to allow users to create and launch parallel MATLAB jobs on a cluster of compute nodes. It also allows users to remotely connect to OSC resources, whether to run parallel jobs in MATLAB or to use toolboxes for which users own their own licenses. This guide will explain the basics of how to configure your Parallel Computing Toolbox for OSC systems.
The following versions of the MATLAB Parallel Computing Toolbox are supported at OSC:
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.
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.
SSHing directly to a compute node at OSC - even if that node has been assigned to you in a current batch job - and starting VNC is an "unsafe" thing to do. When your batch job ends (and the node is assigned to other users), stray processes will be left behind and negatively impact other users. However, it is possible to use VNC on compute nodes safely.