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I am running a Pyiron job with customized lammps input files.
It creates the dump files as expected but fails when trying to collect.
The following error.out is created in the projects directory:
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### Email (Optional)
tomblister@gmail.com
### Version
v2023.9.9
### Which OS(es) are you using?
- [X] MacOS
- [ ] Windows
- [ ] Linux
### What happened?
Dear Sir,
I was running through the pe…
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**Describe the bug**
When trying to load a LAMMPS topology (data file) and trajectory, MDAnalysis fails with the errors `This Universe does not contain element information` and `This Universe does no…
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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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Dear developers and users,
I'm trying to run a ts calculation in which I expect MD will be run after the initialization. However, the job seemed to get stuck when it was trying to wake the lammps d…
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Dear Developers:
In RASPA, calculations for flexible frameworks with P1 symmetry are very time-consuming. Does gRASPA support calculations for flexible frameworks? For example, are the following keyw…
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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…
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Hi, I am running the Google Colab https://colab.research.google.com/drive/1qgGlfu1BlXQgSrnolS4c4AYeZ-2TaX5Y where it is shown the FLARE+LAMMPS working. Up to a few weeks ago, the notebook was running …
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I need a place to organize/triage some LAMMPS-related issues.
- [ ] better tests for different architectures!
- [ ] need to document multi-GPU https://github.com/ACEsuit/mace/discussions/274
- [ …
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I have two constraints I need to implement to certain atoms in my simulation cell.
1. Keep the atoms completely fixed.
- I managed that by using `FixAtoms` attached to my ASE's `Atoms` object t…