Overview

The goal of the introduction to atomistic simulation software series of short courses is to provide the attendee with information about the quantum and classical atomistic software available on HPRC systems.

Course Materials

Presentation Slides

The following presentation slides are available:

• Introduction to Terra: Atomistic Simulations (Quantum Software): PDF
• Introduction to Terra: Atomistic Simulations (Classical Software): PDF
• Introduction to Ada: Atomistic Simulations (Quantum Software): PDF
• Introduction to Ada: Atomistic Simulations (Classical Software): PDF

Participation

During the training, attendees are expected to log in to an HPRC cluster using their own computer and complete the instructor-led examples and exercises.

Agenda

This course focuses, among others, on the following topics:

Introduction to Atomistic Simulations

• Brief introduction to quantum or classical atomistic simulations
• Atomistic software available (free and licensed: HPRC/LMS)
• Job file preparation
• General overview of the resources (cpu, disk, memory, service units) required for a variety of atomistic simulations