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**Issue Description :**
While using NEP to process structure file (train.xyz or test.xyz) in my training set, I encountered an error that halted the parsing process. The error message displayed was…
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Initial structure (model.xyz as one of inputs of GPUMD) is missing in trajectory file, but it is beneficial if it was output to dump.xyz as first frame, as it usually serves as a primary reference of…
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Hello,
I would like to report an issue I found using GPUMD version 3.9.1.
I was trying to create the first test neuroevolution potential using the “nep” executable on the cluster I use. After p…
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It is possibly forgotten to set a initial "velocity" (temperature) in file "run.in" by users. It might be more friendly to users who forget accidentally or omit the keyword on purpose if a smart refe…
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Calculating the lattice thermal conductivity based on the Boltzmann transport equation (BTE) and lattice dynamics (harmonic and anharmonic).
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**Project details:**
- Project Name: GPUMD
- Github URL: https://gpumd.org/ and https://github.com/brucefan1983/GPUMD
- Category: Interatomic Potentials (ML-IAP)
- Labels: "ml-iap", "lang-cpp"…
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I am looking for a way to simulate approach to equilibrium method in GPUMD. For that, initially two thermostats are introduces with different temperatures at different locations of the configuration. …
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Dear kaldo Team,
I am trying to use the kaldo (wonderful package to do thermal transport simulations) to compute the thermal conductivity of a disordered crystal.
What interesting is that I fou…
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For two-body descriptors
$G_r = \sum_{j} e^{-\eta(R_{ij} - R_s)^2 \cdot f_c(R_{ij})}$
Using the following two operations is equivalent
1.
```
grad_desc[page + numnei * DIM + dim] …
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I encountered the following error while computing the thermal conductivity of PbTe using gpumd. Could you please advise on the cause?
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Initialized velocities with T = 300 K.
Use NVE ensemble for …