32 lines
1.4 KiB
Plaintext
32 lines
1.4 KiB
Plaintext
README stress_vcm
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=================
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Contents:
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- in.stress_vcm: Example script showing how to remove binned
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velocities of center of mass (VCM) from stress calculations.
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- stress_comparison.19Nov24.png: Plot shows the stress
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calculated in bars on the y axis for each positional bin on
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the x axis. Plotted are three different time steps from
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stress profiles with and without the VCM removed. Plot
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generated using Python.
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- stress_xx.19Nov24.out: Output file generated by fix ave/time.
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- log.19Nov24.stress_vcm.g++.1: LAMMPS log file with 1 proc.
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- log.19Nov24.stress_vcm.g++.4: LAMMPS log file with 4 procs.
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Notes:
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- Running this script as-is will generate two files. A log
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file with thermodynamic data and a stress_xx.out file
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containing the binned stress profile with the VCM removed.
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- To generate the binned stress profile without removing the
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VCM then the compute stress/atom command at step three
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needs the last keyword "ch_temp_vcm" to be replaced with
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"NULL".
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- Uncommenting the line under "Atom dump" will generate an
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all atom dump file every 50 time steps containing atom ID,
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type, and xyz coordinates.
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- Uncommenting the lines under "Image dumps" will generate
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.jpg image files every 250 timesteps.
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- Uncommenting lines under "Movie dump" will generate a .avi
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movie file showing timesteps every 125 timesteps. |