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Hello Drew.
I came across your paper and hence, the mode code. Thank you for providing this powerful tool. I intend to use it in my research activities. I am interested in redoing the interface probl…
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Since I switched to the newer pyiron version in the kernel selector on Jupyter-hub, the job management for Lammps seems to have a bug
I usually configure jobs as stated below:
```
job = …
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### Summary
no
### DeePMD-kit Version
x
### Backend and its version
x
### Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
_No response_
### Details
I tried to install deepmd-ki…
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**Description**
In the current implementation of [get_lammps_energies](https://github.com/openforcefield/openff-interchange/blob/main/openff/interchange/drivers/lammps.py#L30-L106), log file parsing …
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My colleges and I currently use LAMMPs to generate new data within our workflows. The main advantage is the flexibility and performance of LAMMPs compared to ASE. Thus I thought it would be nice to ha…
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Hello, may I ask why the data file I generated contains 0 (S) and its mass is 0.4? And how I can genrate C-S-H model without O(S).
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**Summary**
When running with > 3 million atoms per MPI rank in the LAMMPS ReaxFF benchmark, strange memory access faults occur where Kokkos reports that a memory allocation error occured while try…
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Hi, first of all thanks for this amazing software!
I'm running atomify on my computer with Ubuntu 18.04 and two RTX 2080. I noticed the snap version of the software doesn't have GPU support, so I t…
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I try to compile LAMMPS with `ML-M3GNET` package included on my Ubuntu with `cmake`:
```shell
cd lammps
mkdir build
cd build
cmake ../cmake -D PKG_ML-M3GNET=ON
cmake --build .
```
but got foll…
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@dallasfoster asked for this on Slack.
Two avenues that I see immediatly
1. Mimic [`pair_python`](https://docs.lammps.org/pair_python.html)
- Benefits:
- Usable outside LAMMPS.jl
- …