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updated tutorials
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‎.dependencies/.github

‎README.md

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@@ -29,6 +29,8 @@ the main repository for LAMMPS tutorial.
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- [Simon Gravelle](https://github.com/simongravelle) (corr. author),
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Université Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France.
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- [Cecilia M. S. Alvares](https://github.com/cecimarques),
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Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom
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- [Jacob R. Gissinger](https://www.stevens.edu/profile/jgissing),
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Stevens Institute of Technology, Hoboken, NJ 07030, USA.
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- [Axel Kohlmeyer](https://sites.google.com/site/akohlmey),

‎tutorial1/improved.md.lmp

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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# 3) Settings
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# 4) Visualization
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# 4) Monitoring
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thermo 1000
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thermo_style custom step temp pe ke etotal &
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press v_n1_in v_n2_in c_sumcoor12

‎tutorial1/improved.min.lmp

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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# 4) Monitoring
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thermo 10
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thermo_style custom step etotal press
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‎tutorial1/initial.lmp

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# PART A - ENERGY MINIMIZATION
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dimension 3
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atom_style atomic
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boundary p p p
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# 2) System definition
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# 2) System definition
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# 2) System definition
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region simbox block -20 20 -20 20 -20 20
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create_box 2 simbox
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create_atoms 1 random 1500 34134 simbox overlap 0.3
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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# 4) Monitoring
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thermo 10
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thermo_style custom step etotal press
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# 5) Run
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minimize 1.0e-6 1.0e-6 1000 10000
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# PART B - MOLECULAR DYNAMICS
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# 4) Visualization
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# 4) Monitoring
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thermo 50
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thermo_style custom step temp etotal pe ke press
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dump viz all image 100 myimage-*.ppm type type &

‎tutorial2/breakable-with-tip.lmp

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# Python script (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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units metal

‎tutorial2/breakable-yaml-reader.py

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# Python Script
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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import numpy as np
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import re
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import yaml

‎tutorial2/breakable.lmp

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# Python script (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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units metal

‎tutorial2/unbreakable-yaml-reader.py

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# Python script (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# Python Script
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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import numpy as np

‎tutorial2/unbreakable.inc

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Include File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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pair_coeff 1 1 0.066 3.4

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