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Hi,
I am trying to calculate virial stress in lammps using pair_allegro. I have trained the model with stress. I am using the develop branch of Nequip and the main branch of Allegro. For pair_alle…
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### Discussed in https://github.com/ACEsuit/mace/discussions/475
Originally posted by **stargolike** June 20, 2024
I used a system of 200 atoms for training, and selected hidden irreps: '64x0e…
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### Comment:
In https://github.com/conda-forge/deepmd-kit-feedstock/pull/78, I am building a program linked with TensorFlow and PyTorch. When using the latest versions of them, i.e. TensorFlow 2.16 a…
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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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Hello, I'm installing ADIOS2 for LAMMPS...but kept on failing the installation process.
Below are the details. Please let me know if I missing anything! Thanks a lot!
- The compiler I use (source …
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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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@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
- …
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When trying to submit Lammps jobs to a remote cluster only a .h5 file is created, but no input files or working directory. I guess somewhere during restructuring of run functions the necessary call to…
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I'm encountering difficulties with running a multi-GPU simulation in LAMMPS using the MACE model. In a preliminary test using two GPUs, I executed the simulation with the following command: mpirun -np…
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For example, the in file and the model data that you summarized in the paper.
I believe it will help more people to use MACE.