README stress_vcm 
=================

Contents:

-   in.stress_vcm: Example script showing how to remove binned 
    velocities of center of mass (VCM) from stress calculations.
-   stress_comparison.19Nov24.png: Plot shows the stress 
    calculated in bars on the y axis for each positional bin on 
    the x axis. Plotted are three different time steps from 
    stress profiles with and without the VCM removed. Plot 
    generated using Python.
-   stress_xx.19Nov24.out: Output file generated by fix ave/time.
-   log.19Nov24.stress_vcm.g++.1: LAMMPS log file with 1 proc.
-   log.19Nov24.stress_vcm.g++.4: LAMMPS log file with 4 procs.

Notes:

-   Running this script as-is will generate two files. A log 
    file with thermodynamic data and a stress_xx.out file 
    containing the binned stress profile with the VCM removed.
-   To generate the binned stress profile without removing the 
    VCM then the compute stress/atom command at step three 
    needs the last keyword "ch_temp_vcm" to be replaced with 
    "NULL". 
-   Uncommenting the line under "Atom dump" will generate an 
    all atom dump file every 50 time steps containing atom ID,
    type, and xyz coordinates.
-   Uncommenting the lines under "Image dumps" will generate 
    .jpg image files every 250 timesteps.
-   Uncommenting lines under "Movie dump" will generate a .avi 
    movie file showing timesteps every 125 timesteps. 