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Overview

OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT) , norm-conserving pseudopotentials and pseudo-atomic localized basis functions.

Website: https://www.openmx-square.org/index.html

Build

<how to build and run the application>

Tasks and Submissions

You can practice building and running with a tiny input Methane below.

  1. Run the application on 4 CPU nodes and submit the results in the team’s folder with the NVC input. Check different OpenMP threads for your optimal run.

  1. Run MPI Profiler to profile the application, which 3 MPI calls are mostly used? present your work in the team's interview ppt slides

  1. Visualize the results, create a short video that demonstrate the given input via Paraview or any other tool. Show it on the team’s interview ppt slides. If you use have X account, please “tag” the video/photo with your team name, and share and hashtag “#ISC25 #ISC25_SCC” before the team interview.

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