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Hi, I've made a build of the cp2k-container provided by https://github.com/cp2k/cp2k-containers, specifically using master_openmpi_skylake-avx512_psmp.Dockerfile, and it gives the following error rega…
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### Summary
DeePMD-kit v2 can be integrated with third-party packages such as ABACUS according to the doc: https://github.com/deepmodeling/deepmd-kit/blob/master/doc/inference/cxx.md
DeePMD-kit v3…
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### Bug summary
Hi, I trained a model using `FP32` precision and it's predicting `NaN` for energy. Switching to `FP64`, the model works fine.
### DeePMD-kit Version
2.2.7
### Backend and its versi…
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### Summary
I used the DeePMD kit to generate a neural network potential frozen in the .pb format for the H2O molecules. I have created this and I wanted to study these potentials using with and with…
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### Describe the bug
The image of ABACUS v3.6.4 in bohrium doesn't include dp, while the included software is listed in the introduction as having deepmd-kit.![Image](https://github.com/user-attachm…
ieiue updated
2 weeks ago
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### Bug summary
I use bohrium platform and image is `registry.dp.tech/dptech/deepmd-kit:3.0.0b3-cuda12.1`
I meet error when writing notebook(https://bohrium.dp.tech/notebooks/18475433825) in md …
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Can I just add lines below from pair_nequip to use virial for NPT simulations?
```
// Write forces and per-atom energies (0-based tags here)
if (vflag)
{
if (debug_mode)
printf("…
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### Summary
Hi, I am trying to install the lammps with USER-DEEPMD. I followed the procedure as described in the webpage. However I am getting the following error:
/home/mayank/SOFTWARE/lammps/bin/.…
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### Bug summary
I have tested the new property fitting model in fine-tuning procedures with the pre-trained OpenLAM_2.2.0_27heads_beta3.pt.
The dataset I used is in the examples folder and has a dim…
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### Details
Currently, ABACUS enables molecular dynamics calculations with DeePMD-kit. However, the MPI parallelism does not work, which affects the performance.
The MPI parallelism should be supp…