Dear experts, may I ask what causes this error when running GPUMD, and how can I avoid such an error?
This error is a lower level CUDA error, and indicates that an array was indexed outside of it’s bounds. Typically, errors like this can occur when there are inconsistencies in the nep.txt file or the run.in files.
Can you share your run.in file and the header (the first 7 rows) of your nep.txt file?
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It seems the error occurs in the very beginning. I guess it is a problem in the initial model. Need more information to figure it out. Did you get the neighbor.out file?
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Dear Professor, this is the content of the Neighbor.out file. After I attempted to supplement the train.xyz file, the error no longer occurs.Thank you for your reply, Professor.
Dear Professor, this is the partial content of my run.in file and nep.txt file.After supplementing the train.xyz file, I obtained the new nep.txt file. When I ran GPUMD again, the error no longer occurred. Thank you for your reply.
OK, I guess by “supplementing the train.xyz file” you mean enriching the training dataset. That is reasonable.
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BTW, you don’t need to start by writing “Dear Professor” here 
Just focus on the quesiton.
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Glad to hear that you solved the problem! As @brucefan1983 said, it’s reasonable that adding more training data fixes the issue, since the error you saw can occur in case of an unstable simulation.
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