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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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Example 12 and Example 13 Throw nan in Total-Loss Column #763

Closed BBBuZHIDAO closed 1 week ago

BBBuZHIDAO commented 1 week ago

Hello, I pulled the lasted code and tested the example 12 and 13 in example directory. The total loss column always showed nan. I just modified the compiling CUDA_ARCH to sm_89 and used less generation to test. Are there any other steps I missed? (or maybe the examples need to update)

Output files: gpumd.out.example_12.txt gpumd.out.example_13.txt image

Thank you all!

brucefan1983 commented 1 week ago

Yes, this is a harmless but elusive bug that I have no idea what's going on. I have never reproduced it.