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  • MD Lecture Lammps Input Script

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    ADITYA VERMA
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    The document provides details about an LAMMPS input script for running a molecular dynamics simulation. It explains that LAMMPS reads the input script line by line, so it is important to check for errors. The input script defines variables, creates the simulation box and structure, specifies the interatomic potential and parameters, assigns atom properties, defines simulation groups, and specifies simulation settings like timestep, ensemble, output, and more. It also notes that the script should first be run for one timestep to check for errors before running the full simulation.

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    Md Lecture Lammps Input Script

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    The document provides details about an LAMMPS input script for running a molecular dynamics simulation. It explains that LAMMPS reads the input script line by line, so it is important to check for errors. The input script defines variables, creates the simulation box and structure, specifies the interatomic potential and parameters, assigns atom properties, defines simulation groups, and specifies simulation settings like timestep, ensemble, output, and more. It also notes that the script should first be run for one timestep to check for errors before running the full simulation.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    23 views5 pages

    MD Lecture Lammps Input Script

    Uploaded by

    ADITYA VERMA
    The document provides details about an LAMMPS input script for running a molecular dynamics simulation. It explains that LAMMPS reads the input script line by line, so it is important to check for errors. The input script defines variables, creates the simulation box and structure, specifies the interatomic potential and parameters, assigns atom properties, defines simulation groups, and specifies simulation settings like timestep, ensemble, output, and more. It also notes that the script should first be run for one timestep to check for errors before running the full simulation.

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    of 5

    08-10-2022

    ME F315 Advanced Manufacturing


    Process
    LAMMPS input script in detail
    BITS Pilani Dr. Radha Raman Mishra
    Pilani Campus
    Mr. Ayush Khaitan

    LAMMPS input script in details

    LAMMPS reads the input script line by line, so if you have a


    big script, and has an error in the end of it, it will not
    discover it until the end.

    It’s advised that you first run the script for one timestep just to
    see if there are any errors in it, then run the full simulation

    BITS Pilani, Pilani Campus

    1
    08-10-2022

    Input Script
    # Initialization
    units metal
    #
    dimension 3
    #
    boundary p p p
    #
    atom_style atomic
    #
    log logfile.txt
    #

    BITS Pilani, Pilani Campus

    Input Script

    # Defining Variables
    variable stp equal 100

    # print “The number of steps is = ${stp}”

    # Creating the simulation box and the structure


    region myregion block 0 45.8 0 45.8 0 45.8 units box
    ##

    BITS Pilani, Pilani Campus

    2
    08-10-2022

    Input Script
    create_box N region-ID keyword value
    #
    create_box 1 myregion
    lattice custom 4.58 a1 1.0 0 0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 &
    basis 0.0 0.0 0.0 &
    basis 0.5 0.5 0.0 &
    basis 0.0 0.5 0.5 &
    basis 0.5 0.0 0.5 &
    #
    create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 units box
    mass 1 39.948
    #
    BITS Pilani, Pilani Campus

    Input Script
    # Interatomic potential
    pair_style lj/cut 10
    # specify parameters

    pair_coeff 1 1 0.01006418 3.3952


    # The coefficients for the LJ potential of interaction of 1 with 1
    #

    read_data
    #

    BITS Pilani, Pilani Campus

    3
    08-10-2022

    Input Script
    group ar type 1
    #

    timestep 0.001
    #
    run 1

    minimize 1e-7 1e-9 10000 10000


    #
    min_style cg

    velocity all create 300 102939 dist gaussian mom yes rot yes
    #
    BITS Pilani, Pilani Campus

    Input Script
    fix myensemble all nve
    unfix myensemble
    fix my2ndensemble all nvt temp 50 300 0.1
    unfix my2ndensemble
    fix my3rdensemble all npt temp 150 300 0.1 iso 70000 50.0 1.0
    unfix my3rdensemble
    #

    BITS Pilani, Pilani Campus

    4
    08-10-2022

    Input Script
    # Output information
    thermo_style custom step time temp pe etotal press vol
    #
    thermo 100
    #

    # dump dump_1 all custom 100 dump.gas id type x y z ix iy iz vx vy


    vz
    #
    undump dump_1
    #

    BITS Pilani, Pilani Campus

    THANK YOU
    BITS Pilani
    Pilani Campus

    10

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