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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 VASP 6.3.2 with VTST on supercomputer

In this post I will introduce the steps and key points for compiling the latest VASP (version 6.3.2) with the latest VTST (190) successfully. There are some mistakes along the way, and I hope you won't repeat those mistakes like I did. Let's begin! Step 1: Download the
  • Zhengda He
Zhengda He Dec 25, 2022 • 2 min read

First-Principle Electrocatalysis - Episode 1 - General Discussion

In this series, I will introduce and discuss the latest computational approaches for first-principle electrocatalysis (FPEC), which is the foundation for understanding electrochemical reactions at the electrified interface. This is episode 1, which is the general discussion of the question. Master question of electrocatalysis The structure of the electrochemical interface
  • Zhengda He
Zhengda He Nov 22, 2022 • 2 min read

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
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