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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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recursion limit #54

Open setten opened 2 years ago

setten commented 2 years ago

nice job thanks,

we were running some large systems and found that thy did run in a notebook but not on the command line. I turned out the recursion limit in the notebooks is 3000 but in a plain executed script it is 1000. Maybe this should be added in the cli

we are currently trying to optimize to generate input for a 22.000 atom system. This currently takes over 10 hours. Any suggestions?

best, Michiel

salrodgom commented 1 year ago

Same problem here. I have a cell system with 27,000 atoms. I tried it in the Jupyter-Notebook, but I got a Kernel Dead message. On the command line it didn't work either because of the recursion limit issue.

All the best, salva