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.

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

Can't use off-diagonal pressures with non-triclinic boxes. #1580

Open
pmrv opened this issue Oct 6, 2024 · 0 comments
Open

Can't use off-diagonal pressures with non-triclinic boxes. #1580

pmrv opened this issue Oct 6, 2024 · 0 comments
Labels
bug Something isn't working

Comments

@pmrv
Copy link
Contributor

pmrv commented Oct 6, 2024

It used to be possible to minimize a structure with

job = pr.create.job.Lammps(...)
job.structure = ...
job.calc_mimize(pressure=[0,0,0])

but with the current conda lammps and the pyiron/latest module on the cluster this now fails with an error

'ERROR: Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box (src/fix_box_relax.cpp:282)\n',
 'Last command: fix ensemble all box/relax x 0.0 y 0.0 z 0.0 xy 0.0 xz 0.0 yz 0.0 couple none\n',

I don't know if the problem is with pyiron or with lammps. It could either be that lammps now requires triclinic boxes and didn't before or that pyiron previously always wrote triclinic boxes and now not anymore.

@pmrv pmrv added the bug Something isn't working label Oct 6, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

1 participant