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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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Adding reminder to check the input xyz file. #682

Closed yyxwjq closed 1 month ago

yyxwjq commented 2 months ago

When using NEP to train the MLP, there is some information missing in the input xyz file, causing the RMSE in the loss.out file to be nan. Maybe it's useful to check whether the input files missing some of the information firstly, and when this is encountered to just abort the program and report the error? {3880A854-FFD3-40a4-AAB8-F1D941F129E0} {F8D3B098-E528-4521-B282-65BFA2018A22}

brucefan1983 commented 2 months ago

Thanks for the suggestion!

brucefan1983 commented 1 month ago

Now the code can detect nan and inf, see #697

brucefan1983 commented 1 month ago

@yyxwjq