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How can I write the output of a pyiron minimization job to a lammp data file.
I tried the following:
`from ase.io.lammpsdata import write_lammps_data`
`write_lammps_data('datafile.lmp…
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I have a data Lammps data file that was created outside of pyiron.
What would be the correct way to:
1. Read the data file
2. Apply boundary conditions
(3. Run a minimization on the struc…
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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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Hi,
I was trying to use pair_allegro to run a simulation on LAMMPS. I have trained a model with 256 water molecules (trained with forces and energy). After I compiled my LAMMPS, I got this error an…
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Hello, I was ready to run your model in lammps today, but I was told that the atomic format does not meet the lammps specification because of the lack of molecle-tag. In addition, I would like to ask …
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Dear Authors,
I intend to train an ace potential for a high-entropy alloy and collected different types of data from DFT, including bulk and defective system under NVT and NPT simulations, as well …
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The conda installation of LAMMPS does not seem have the mpi executable version by default.
Another issue is that conda installation of pyiron did not come with the resources folder. I had to manuall…
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Hi,
Our group is planning to develop a machine learning potential for Al-based alloys. As a first attempt, we trained an Al potential using the LAMMPS output from the [Mendelev potential](https://w…
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I've noticed that there are many scenarios where Lammps crashes (killing julia in the process) instead of throwing an error.
The easiest reproducable example I've found is:
```julia
lmp = LMP()…
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Hello all,
Very happy with the tools - thank you for maintaining them and integrating with LAMMPS. I am running some vacuum simulations and while increasing the number of GPUs (and mpi ranks), I r…