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Even in the latest builds of containers (e.g., ubuntu:jammy) I am going to get 3.10.x. This requirement for 3.11 (imho) is too strict - it's giving me enormous pain this morning, something that would …
vsoch updated
3 months ago
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I'm working on water loading inside zeolites with ReaxFF and fix_gcmc using the KOKKOS package (`kokkos_omp`, 1 MPI process, 32 threads) with LAMMPS (11 Apr 2017). I've used the `intra_energy` flag to…
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Dear Sir,
I am Dharmendr Kumar. I have been working on reactive force field based simulations. Recently I came across your framework for ReaxFF parameterization but I am unable to find any working e…
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Hello, I am learning to use jax-reaxff recently. I don't know how to see if the force field training results in convergence. I have the following three questions, I hope to get your answers:
1. In …
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**Summary**
Add new namespace "elements" with tables/maps and functions accessing them for a variety of mappings related to chemical elements and their properties like atomic number, atomic mass, c…
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hello, i have a unresolved problem due to unknown reasons. When I want to build LAMMPS with cmake, i face a complex problem. The following is my operations.
1. cd lammps
2. mkdir build cd build
3…
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整理する。
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Line 56 in xyz2mol.py:
`atomic_valence[8] = [2,1,3]`
That will cause failure in parse some structures. I suggest remove 3 from the allowed valence list.
Complain from RDkit.
`[16:14:52] Expl…
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1，Why is the weight of the force in the trainset.in file such a special number like 11.86?
2，Is the unit of force expressed as (kcal/mol)/angstrom?
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Hello @xiaochendu,
I was trying to run the code on multiple processors but couldn't find a way to make it work. I tried exporting the environment variables in my .bashrc:
```
export LAMMPS_COMMAN…