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Tagged

In here I'm going to discuss the usage of scientific codes that I have learned or tinkered with. Be aware that each article may be very long (accumulated over time), but it will be helpful.

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Compile JDFTx (CPU and GPU version)

The official website for JDFTx is: https://jdftx.org/ Packages that you need: * cmake: https://cmake.org/ * GSL (GNU Scientific Library): https://www.gnu.org/software/gsl/ * OpenMPI: https://www.open-mpi.org/software/ompi/v4.1/ * FFTW3: https://www.fftw.org/ * Intel MKL: (from your cluster) So we need to

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

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XML file from Quantum Espresso

In this post I will deep dive into the xml file from pw.x calculation, there are so much information that we can get from the xml file. Also the xml file can be used as the input in the next stages of our simulation. Installation In order to get

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Deep Dive into the LAMMPS input file

LAMMPS [https://lammps.sandia.gov/] is a really popular code for doing classical molecular dynamics simulations. In this post, we will dive deep into the heart of molecular dynamics and also how to construct the input file for LAMMPS. It is really important to know that when you try to

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How to setup the table of contents in ghost.org

We all know table of content is very important for the convenience of the reader experience. So that today I will show you how you can add table of contents like this: The red arrow represents the end result that we want to getOn the ghost.org website there is

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DeepMD

DeepMD (official website [http://www.deepmd.org/], github [https://github.com/deepmodeling/deepmd-kit], documentation [https://deepmd.readthedocs.io/en/latest/index.html]) is a powerful tool for modelling the time-evolution of a chemical system by using molecular dynamics with machine-learning force field. The theoretical foundation of DeepMD can be found