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When I compiled following the tutorial using the v100 machine.
```
cd lammps
mkdir build-ampere
cd build-ampere
cmake \
-D CMAKE_BUILD_TYPE=Release \
-D CMAKE_INSTALL_PREFIX=$(pwd) \
…
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### Summary
I tried to install DeepMD-kit by specifeid the DeePMD-kit version 2.2.3 using
`conda create -n deepmd deepmd-kit=2.2.3=*gpu libdeepmd=2.2.3=*gpu lammps cudatoolkit=11.6 -c https://conda.…
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### Summary
I've built deepmd-kit from source using `cmake -LA -D TENSORFLOW_ROOT=/gpfs/projects/FernandezGroup/Alec/progs/tensorflow/install -D CMAKE_INSTALL_PREFIX=./install -D USE_CUDA_TOOLKIT=TRU…
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Known issues:
- [x] KOKKOS version of pair style uf3 is incomplete. Needs to be removed if not corrected.
---
Compile LAMMPS with -fsanitize= and run examples:
- [x] address
- [ ] leak
- [ ] thr…
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So intel just released oneapi and i wish to have it in nixos
basically a gpgpu and other accelerators solution :
https://software.intel.com/en-us/oneapi/base-kit
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**Summary**
If LAMMPS is run in a loop by using ```next``` and ```jump``` and if there is no data writing activity either using the ```restart``` or ```dump``` command in between the loop then it p…
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### Summary
I want to use the “dp train init-model.json --init-model [model.ckpt.index”](url) instruction to improve my model, but this error occurred:
TypeError: expected str, bytes or os.Pathlike …
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Ideally we could refactor server/runners so that this doesn't need to be reimplemented for every runner?
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https://github.com/deepmodeling/deepmd-kit/blob/2111ebb82d4401fbfcbff92691c417db4d961f89/source/lmp/pair_nnp.cpp#L455
If we specify the pair style double times, nnp_inter will be initialized double…
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**Description**
Please describe the behavior you would like added to Interchange.
Dear Dev team,
Currently, the packmol features within Interchange or Evaluator enable the solvation and random …