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.

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

Build

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Tasks and Submissions

1. Run the application on 4 CPU nodes and submit the results

2. Run MPI Profiler to profile the application, which 3 MPI calls are mostly used? present your work in the teams interview ppt slides

3. Visualize the results, create a short video that demonstrate the given input via paraview or any other tool.

4. <TBD>

5. <TBD> …