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Compile Quantum ESPRESSO with multi-GPU parallelism (qe-7.0 + CUDA + OpenMPI)

  • Zhengda He

Zhengda He

May 3, 2022 • 3 min read

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Compile RuNNer on Supercomputer

Intro We have discussed in detail about the high-dimensional neural network potential (HDNNP) in this post. In this post we will show how to compile the RuNNer code, which was developed by the creator of HDNNP, Prof. Jörg Behler. You can email him (via joerg.behler@uni-goettingen.de) in order
  • Zhengda He
Zhengda He Sep 14, 2022 • 2 min read
High-Dimensional Neural Network Potential

High-Dimensional Neural Network Potential

Disclaimer: All the information in this article comes from my own understanding after reading the original literatures. If something is wrong, that is totally on my foolishness. You should use this article with the literature to learn this important method. Key References All the contents in this article came from
  • Zhengda He
Zhengda He Sep 8, 2022 • 10 min read

Install GPU version of LAMMPS

Download the code from Github: https://github.com/lammps/lammps (develop version) Unzip it and upload to the supercomputer (e.g. our own cluster) Go into the folder you will see something like this: Compile lib/gpu Go into the lib/gpu folder: Load modules: (1) nvidia/cuda/11.2
  • Zhengda He
Zhengda He Jun 15, 2022 • 2 min read
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