HPC for Materials Modeling and Simulations
Ended Jul 24, 2024
2 credits
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Full course description
Term: Summer 2024
Date: July 24th, 2024
Time: 10:00am - 12:00pm
Location: Online Only
Instructor: Sarah Ghazanfari
Presented By: Advanced Research Computing (ARC)
Description:
This workshop offers an in-depth exploration of high-performance computing (HPC) for materials modeling and simulations. Aimed at PhD students, postdoctoral researchers, and faculty members, this workshop will introduce participants to essential computational techniques and tools, utilizing available resources effectively. Through practical sessions, attendees will gain hands-on experience running materials modeling software on advanced research computing (ARC) clusters.
Learning Objectives:
• Gain an understanding of the role of HPC in materials modeling and simulations.
• Learn about various resources available for materials modeling and how to leverage them.
• Acquire practical skills in running materials modeling software on ARC clusters.
• Develop proficiency in using specific materials modeling software, including assisted model building with energy refinement (AMBER), GROMACS, nanoscale molecular dynamics (NAMD), and atomic/molecular massively parallel simulator (LAMMPS).
Prerequisites:
• Basic understanding of materials science concepts.
• Familiarity with computational modeling and simulation techniques.
• Prior exposure to Linux/Unix environments will be advantageous.