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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.
The text was updated successfully, but these errors were encountered:
It used to be possible to minimize a structure with
but with the current conda lammps and the
pyiron/latest
module on the cluster this now fails with an errorI 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.
The text was updated successfully, but these errors were encountered: