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**Summary**
I am trying to implement my own pair style in KOKKOS (to run my simulations on GPU). Everything compiles fine when I build LAMMPS. However, when I run the code using this pair style, I ge…
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I looked at the specifications of the QCSchema at https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html and noticed that I cannot pass lattice parameters or the systems periodicity with…
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The jobs crashed at the last stage when collecting the data. When running the jobs in old kernel, this issue is not there.
Thanks in advance for looking into it.
The error.out is like following:
…
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See:
- https://github.com/molmod/molmod/tree/master/molmod/io
- https://github.com/molmod/molmod/tree/master/molmod/io/test
- https://github.com/molmod/molmod/tree/master/molmod/data/test
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**Description**
It looks like Interchange uses a LAMMPS method called `last_thermo`, which was [introduced] in LAMMPS [2023.06.15] and released on Conda Forge in [2023.08.02]. This can cause a solv…
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**Summary**
Children of a master job (ex. a Murnaghan job) do not copy the "potential" from the reference job when they are created.
**pyiron Version and Platform**
pyiron_atomistics version…
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- [x] Ability to ask to shuffle chosen images
- [x] Of that set, request to just return one
- [x] Cache the artifacts to not have to retrieve them again (and force the user to take it off)
The ab…
vsoch updated
4 months ago
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Allocating a GPU and running `clinfo` reports back a GPU in 2020. In 2023 it gives nothing
```
[tyson@cdr2604 lammps]$ clinfo
Number of platforms 0
ICD loader prope…
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**Summary**
In the LAMMPS manual's description of the "fix ttm command",about the keyword "infile", an example of a file that initializes the electronic temperature was given. However, there are some…
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In various cases, users would like to take advantage of various CPU-specific features or instructions for improved performance, e.g., AVX\* or AES/crytography.
xref issues:
- conda-forge [archspec…