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### Summary
Thanks for the report by @brucefan1983. `cvatom` in `pair deepmd` may have a wrong sign.
https://github.com/deepmodeling/deepmd-kit/blob/c9b46e443688b1d6e722cb9a8b27b5d03c319f44/source…
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Recent version of lammps changes gridcomm.h , (looks like version newer than Jun 10, 2021) remove forward_comm_kspace from file.
Same with reverse_comm_kspace .
Therefore, during installing deepmd…
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Reviewer 2 Comment 6.1:
> 6.1 It seems to this referee that Figure 9 is illustrating the divergence of the pressure determination in the zero density limit when the molecule has internal degrees of f…
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I'm installing DeePMD-kit with conda on Louisiana Optical Network Infrastructure supercomputer using the command:
> conda create -n deepmd deepmd-kit=*=gpu libdeepmd==*gpu lammps-dp cudatoolkit=11.…
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**Summary**
>18: [ RUN ] PotentialFileReaderTest.convenience_functions
18: D:\a\lammps\lammps\unittest\formats\test_potential_file_reader.cpp(289): error: Expected equality of these values:
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This is an issue to track who is using Kokkos. If you have an app you are working on feel free to add it below, if you are willing to be listed. We will put this eventually on our upcoming website.
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Hello!
I've been playing around with the dry martini model incldued with moltemplate - I had an error that certain atom masses and atom types were undefined. It seems like this issue cropped up esp…
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Hi,
I was trying to run the tutorial (make_crack_1.py), however due to some change in library structure there are a lot of import errors. Can you update the tutorial code for the correct libraries?…
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**Summary**
I was looking into the ellipsoid atom style with the goal to implement granular contact between ellipsoids. I would like to better understand the rationale for the current `bonus` struc…
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**Summary**
HAdresS example
**LAMMPS Version and Platform**
Latest
**Details**
Hello,
I am new with LAMMPS and want to do Hamiltonian Adaptative Resolution simulations (HAdresS). Acc…