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### Bug summary
I trained the DP potentials of Mg, Li, and Al metals using DPGEN, but encountered some issues while verifying the lattice constants. I used DP potential+LAMMPS to calculate the lattic…
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I am working on an install of LAMMPS using a modified EasyConfig (attached here: [LAMMPS-21Nov2023-foss-2022b-kokkos-CUDA-12.1.1.eb.txt](https://github.com/easybuilders/easybuild-easyconfigs/files/142…
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https://app.circleci.com/pipelines/github/tripleee/sloshy/138/workflows/3fc44a90-0d62-4d23-bc26-e1bf833b534f/jobs/135 failed at https://chat.stackoverflow.com/transcript/message/57381231#57381231 afte…
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### Summary
I am currently working on a deterministic version of this set of functions, `prod_force_{a,r}_gpu` which is related to the issue #3270. I compared both implementations to the equations fo…
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Hello Developers,
I installed LAMMPS (latest version) with pair_nequip as instructed on the site. The installation finished without any error or warning message. But when I am trying to run a NVT/N…
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The following build recipe fails as written but works if I clone the `stable` branch instead of `release`.
```
git clone -b release https://github.com/lammps/lammps.git
cd lammps
mkdir build
cd b…
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**Summary**
LAMMPS installtion still required the deprecated and removed Intel classic compilers (icc, icpc)
**LAMMPS 2023 2 Aug, Linux**
**Details**
When compiling LAMMPS using intel comp…
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**Summary**
`compute rdf` produces incorrect results with `neighbor multi`, the curve decays to zero. My scenario is a WCA liquid for which I want an RDF for comparably long distances. The issue do…
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### Bug summary
I installed deepmd-kit 2.2.7 with conda:" conda create -n deepmd deepmd-kit=*=*cpu libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -c defaults", (somehow the dpgen and dpdat…
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Thanks for your code. I try to reproduce the case you posted recently.But I am new in lammps .so when I try the script force_calculate.py ,it says:"Exception: ERROR on proc 0: Cannot open restart fil…