Output six stress tensors in the dump_exyz file

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

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Output six stress tensors in the dump_exyz file #551

Open CM-hit opened 9 months ago

CM-hit commented 9 months ago

The von Mises Stress is a key way to illustrate the deformation state of the material, which requires six stress components to calculate. I recommend output of six stress components or direct output of calculated Mises equivalent forces

brucefan1983 commented 8 months ago

Thanks for the suggestion. We plan to do it for v4.0.