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Tutorial Details: Computational Chemistry on the BladeCenter

Date: Thursday, April 19, 2007, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Benjamin J. Lynch, MSI

The Institute’s IBM BladeCenter offers opportunities to run large chemical simulations using highly scalable computational chemistry programs. Programs that scale to hundreds of processors are vital to take advantage of the BladeCenter architecture.

This tutorial will give an overview of the chemistry packages available and how to run them on the BladeCenter. It will give performance comparisons between the BladeCenter and other MSI machines. It will address memory usage, application-specific MPI tuning, and local scratch disk.

Prerequisites: Basic UNIX and computational chemistry knowledge