Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[BUG] Unrecognized kspace style 'pppm/dplr' #1567

Closed
ChunyiZh opened this issue Mar 12, 2022 · 4 comments · Fixed by #1603
Closed

[BUG] Unrecognized kspace style 'pppm/dplr' #1567

ChunyiZh opened this issue Mar 12, 2022 · 4 comments · Fixed by #1603
Assignees
@njzjz
Labels
bug reproduced This bug has been reproduced by developers

Comments

@ChunyiZh
Copy link

Bug summary

DPLR simulation has this error "ERROR: Unrecognized kspace style 'pppm/dplr' (src/force.cpp:697)"

I used the plugin mode of LAMMPS. The "deeptensor" and "dplr" are recognized successfully. However, "pppm/dplr" is unrecognized.

DeePMD-kit Version

2.1.0

TensorFlow Version

2.8.0

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

Please find the files attached.
test.zip

Steps to Reproduce

Submit the job.sh file.

Further Information, Files, and Links

No response
@ChunyiZh ChunyiZh added the bug label Mar 12, 2022
@wanghan-iapcm
Copy link
Collaborator

@njzjz Could you please take a look? Is it also related to #1548?

@njzjz njzjz assigned njzjz and unassigned njzjz Mar 13, 2022
@njzjz
Copy link
Member

njzjz commented Mar 13, 2022

Sadly, LAMMPS does not support plugins for kspace style.
https://github.com/lammps/lammps/blob/7586adbb6a61254125992709ef2fda9134cfca6c/src/PLUGIN/plugin.cpp#L306-L407

We may consider contributing to LAMMPS to make it possible firstly.

@njzjz njzjz added the reproduced This bug has been reproduced by developers label Mar 23, 2022
@njzjz njzjz mentioned this issue Mar 26, 2022
Merged
11 tasks
@njzjz njzjz linked a pull request Mar 26, 2022 that will close this issue
add kspace pppm/dplr to lmp plugin library #1603
Merged
@njzjz njzjz mentioned this issue Mar 26, 2022
Merged
@njzjz njzjz moved this from Todo to In Progress in Bugfixes for DeePMD-kit Mar 26, 2022
@njzjz njzjz self-assigned this Mar 28, 2022
@njzjz
Copy link
Member

njzjz commented Mar 28, 2022

Both lammps/lammps#3188 and #1603 should fix this issue.

@ChunyiZh
Copy link
Author

Thanks a lot!

Repository owner moved this from In Progress to Done in Bugfixes for DeePMD-kit Mar 29, 2022
@ChunyiZh ChunyiZh mentioned this issue Apr 12, 2022
Closed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@njzjz njzjz

Labels
bug reproduced This bug has been reproduced by developers
Projects
Bugfixes for DeePMD-kit
Archived in project
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

add kspace pppm/dplr to lmp plugin library njzjz/deepmd-kit
3 participants
@njzjz @wanghan-iapcm @ChunyiZh