Hprc banner tamu.png

From TAMU High Performance Research Computing
Jump to: navigation, search


Introduction to Atomistic Simulations

This course was offered for the 1st time by HPRC in conjunction with the Laboratory for Molecular Simulation (LMS).

Instructor: Dr. Lisa M. Pérez, Manager of the LMS
Location: SCC 4.102B
Date: Wed, April 12
Time: 3:00 - 5:00 pm

The goal of the course is to provide the attendee with information about the atomistic software available on HPRC systems: ADA, Curie, and Terra. The first hour of the course will consist of a lecture covering the topics outlined below and the second hour of the short-course will include live demonstrations of setting up and running both quantum and classical calculations on terra and ada/curie followed by a "hands-on" session for attendees to setup and run their own calculations.

Lecture Topics:

  • brief introduction to the atomistic simulation levels of theory
  • atomistic software available (free and licensed: HPRC/LMS)
  • general overview of the resources (cpu, disk, memory, service units) required for a variety of atomistic simulations (quantum. vs classical)
  • job file preparation


Introduction to Atomistic Simulations Short Course Lecture slides in pdf format

Personal tools
Namespaces
    Notice: Undefined index: namespace_urls in /var/www/mediawiki119/skins_local/Vector.php on line 354 Warning: Invalid argument supplied for foreach() in /var/www/mediawiki119/skins_local/Vector.php on line 354

Notice: Undefined index: variant_urls in /var/www/mediawiki119/skins_local/Vector.php on line 365 Warning: Invalid argument supplied for foreach() in /var/www/mediawiki119/skins_local/Vector.php on line 365

Variants
Views
    Notice: Undefined index: view_urls in /var/www/mediawiki119/skins_local/Vector.php on line 387 Warning: Invalid argument supplied for foreach() in /var/www/mediawiki119/skins_local/Vector.php on line 387
Actions
Important Info
User Guides
Helpful Pages
Tools