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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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How to output unwrap coordinates? #663

Open lujunfeng1 opened 1 week ago

lujunfeng1 commented 1 week ago

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 commented 3 days ago

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