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lammps's Introduction

LAMMPS

This folder contains the examples of LAMMPS and some useful programming codes or results.

  • ElasticStiffness : to calculate elastic constants under zero temperature and desired pressure;
  • HEAs : is used to build High Entropy Alloys configurations;
  • bash : contains the log2dat.sh and nebpath.sh;
  • charge : contains the files to calulate charge density and integrate charge density in a specified reion;
  • input : LAMMPS input files (*.in);
  • script : contains 1. Build (construct dislocation dipole), 2. EnergyCorrect (correct dislocation interaction in neb calcu), 3. climb (construct dislocation jog config) and 4. disregistry (obtains disregistry and its density) folders. The description file is in each folder.
  • extract : files are used to extract data.
  • python : using python to run LAMMPS.

mpirun -np 4 lmp_mpi -partition 2x2 -in in.neb_thot

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