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How to output unwrap coordinates? #663

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lujunfeng1 opened this issue Jul 1, 2024 · 1 comment
Open

How to output unwrap coordinates? #663

lujunfeng1 opened this issue Jul 1, 2024 · 1 comment

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@lujunfeng1
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When running gpumd, I want to output the unwrap coordinates. Here's how to set it up.
First, change the atom.position_per_atom replace with atom.unwrapped_position in measure.cu.
Second, recompile the software with the make command in the src directory.
Now , you can get the coordinates of the unwrap with the command dump_position.
dump_position

@brucefan1983
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Yes, this is a simple fix. we can improve the relevant keywords in the future to make them more flexible.

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