ACES: Ab Initio Molecular Dynamics on NEC Vector Engine

Overview

Instructor(s): Dr. James Mao

Time: Friday, April 10, 2026 — 1:30PM-4:00PM CT

Location: Online using Zoom

Prerequisite(s): Current ACCESS ID; basic Linux/Unix skills; basic understanding of computational chemistry concepts

This short course provides an introduction to performing ab initio molecular dynamics simulations using the Vienna Ab initio Simulation (VASP) and Quantum ESPRESSO packages on the ACES cluster using NEC Vector Engine (VE) cards. Participants will learn how to access ACES through the HPRC portal, set up simulation environments, and run VASP and Quantum ESPRESSO jobs efficiently on the NEC VE cards. The session combines theoretical background with hands-on exercises, allowing attendees to gain practical experience in using the NEC VE cards.

Remote Attendee Registration

Course Materials

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.

Learning Objectives and Agenda

TBA

Participants will be able to:

Access the ACES system via the HPRC portal
Set up a working environment for running VASP and Quantum ESPRESSO on the NEC Vector Engine node
Submit and monitor jobs using Slurm
Execute VASP and Quantum ESPRESSO simulations using different VE configurations
Monitor the performance of the VE cards