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I got plot_select_structure.py to run and produce a plot.
It also produces a file 'selected.traj', but that is a binary file.
If I want to use this for active learning/retraining my NEP, how to add …
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I also tried this code, plot_errorvsdistance.py, and got this error:
Please help. I expect the line with 'forces' will fail next too.
Traceback (most recent call last):
File "/home/m/GPUMDcalc…
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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 g…
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As GPUMD massively upgrades its features, it will be nice to enable an on-the-fly computation of local order parameters. In essential, a local order parameter is used to identify the presence of diffe…
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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 …
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Hi @yury-lysogorskiy
I am currently exploring to use the PACE framework to predict the thermal conductivity of AlGaN alloys using the Green-Kubo method (by performing equilibrium molecular dynamic…
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Page 63关于6.2.4节最后一段第三行，“该表只包含了少数几个计算能力，更完整的列表见《CUDA C++ Programming Guide》的附录H”，这一句话是不对的。因为该在线网站已经没有附录了。其本该对应的资料已经转移到https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html#compute-capabiliti…
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This is an idea that is something that can be implemented in the long run, but I think it would be a good idea to implement a mock ML fit (similar to the mock VASP we use in the unit tests), because e…
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It would be useful to include a header in the `thermo.out` file that specifies the meaning of the columns.
If these lines are prepended by a widely used comment symbols (e.g., `#`), the user experien…
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Many users hope to have this feature.
How to set up the charges:
* Fixed charges?
* let the user to specify?
* let SNES to optimize?
* Dynamic charges?
* a separate NN is needed
*…