Tutorial Details: Introduction to Computational Chemistry Codes on Calhoun
|Date:||Tuesday, May 6, 2008, 01:00 pm - 03:00 pm|
|Instructor(s):||Benjamin J. Lynch, MSI|
Calhoun is an SGI Altix XE that 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 Altix XE architecture.
This tutorial will give an overview of the chemistry packages available and how to run them on Calhoun. We will compare performance between the Calhoun and other MSI machines. We will also address memory usage, application-specific MPI tuning, and local scratch disk.
|Prerequisites:||Familiarity with a computational chemistry program|