Fort57 Workflow

CLI namespace: reaxkit fort57 <task> [flags]

fort.57 thermodynamic-output workflow for ReaxKit.

This workflow provides tools for reading, visualizing, and exporting data from ReaxFF fort.57 files, which typically contain thermodynamic and simulation monitoring quantities recorded during MD runs.

It supports: - Extracting one or more scalar quantities (e.g. potential energy, temperature, RMS force, number of force calls) as functions of iteration, frame, or time. - Converting the x-axis between iteration, frame index, and physical time using the associated control file. - Plotting selected quantities or exporting them to CSV for downstream analysis.

The workflow is intended for quick inspection and post-processing of ReaxFF simulation stability, convergence, and thermodynamic behavior.

Available tasks

get

Examples

• reaxkit fort57.md get --yaxis RMSG --xaxis iter --save rmsg_vs_iter.png
• reaxkit fort57.md get --yaxis all --xaxis iter --export fort57_all.csv

Options

if multiple y).

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to fort.57 file.
--control CONTROL	Path to control file (for --xaxis time).
--xaxis {iter,frame,time}	X-axis: iter, frame, or time (time uses control:tstep).
--yaxis YAXIS	Y column(s): e.g. 'RMSG' or 'iter RMSG' or 'E_pot,T' or 'all'.
--plot	Show plot interactively.
--save SAVE	Path to save plot image (suffix _
--export EXPORT	Path to export CSV (x + selected y columns).