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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.
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Website: https://www.openmx-square.org/index.html
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<how to build and run the application>
Tasks and Submissions
You can practice building and running with a tiny input Methane below.
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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.
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Run MPI Profiler to profile the application, which 3 MPI calls are mostly used? present your work in the teams team's interview ppt slides
Visualize the results, create a short video that demonstrate the given input via paraview Paraview or any other tool.
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. 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.