problem with restart

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1

Hi all,

when i want continued simulation via read_restart command, after few thousand steps I get errors: Out of range atoms - cannot compute PPPM or Non-numeric pressure - simulation unstable.

However, when i use read_data command (data file is written by lammps via write_data) or when I set one long simulation I do not get any errors.

And here mu question. Is this problem is rather associated with bad geometry of my system or it is a BUG in lammps?.

I’m using 5Jun19 version of lammps .

Best regards.

2

Hard to say, especially without a test case to run.
Sometimes users forget to re-specify things in
the restart run, that are not saved in the restart file.
See the read_restrart doc page for details.

Does you log file in the restarted run seem initially good?

Do all the thermo outputs on step 0 (of the new run)
match the values on the last step of the previous run?

If not, that is a symptom that something is different.

Steve