add deposition#1603
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brucefan1983 merged 15 commits intoJul 21, 2026
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…PUMD into 20260512-deposition
brucefan1983
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July 21, 2026 03:44
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Summary
Feature for Add deposit atoms
Modification
using method1:
deposit <interval> <direction> <height_min> [height_max] atom <type1> <num1> <velocity1> [<type2> num2> <velocity2>...]using method2:
deposit <interval> <direction> <height_min> [height_max] file <file_name><file_name>contains only seven columns with the following values:<type> <x> <y> <z> <vx> <vy> <vz>The direction of this model can be set to -1, which means that the atomic position and velocity are added entirely based on the information in the file; otherwise, the corresponding directional coordinates will be overwritten according to the settings, while the velocity will still follow the values in the file.
The contents of
run.inwill be reused in a loop.If you're going to perform a deposition, it's best to have only one
ensembleandrun.example:

This specifies that deposition every 10000 steps, add five atoms with potential file index 0 within the 60–70 Å range in the z-direction, the magnitude of the velocity is 0.5 Å/fs, in the negative z-direction.
This means that deposition occurs every 2,000 steps using the atomic information in the file, but the z-coordinate is overwritten to 60.