[lammps-users] ERROR on proc 15: Out of range atoms – cannot compute MSM – LAMMPS Mailing List Mirror

I have three comments and one recommendation:

  • your input is a perfect example for what kind of input/logfile NOT to post to a mailing list when asking for help. It is full of convoluted and irrelevant details that make it extremely difficult to read and check what is happening. you should always make an effort to post the simplest possible input/log that can reproduce the problem.
  • your problem starts from the very beginning (and you should have noticed it!!). The error with out of range atoms happens only after your system has been in a bogus state with crazy values for energy and pressure from the first minimization step from where it only got worse. So the problem starts way before, most likely with a bogus initial geometry or a bad force field parameter assignment.
  • your simulation protocol makes no sense: while you start with a minimization, you apparently pay no attention to its outcome and also don’t seem to be interested in doing any equilibration (which would be crucial before doing any more complex experimentation). then you are pumping an insane amount of kinetic energy into your system and yet seem to be completely unconcerned about this and other indications that your system is in a bogus state.

The fact that you cannot identify the problem(s) with your simulation is a strong indication that you need to get proper training and tutoring, especially if you plan to continue complex simulations. The fact that you are running a tiny system with 24 processors (that cannot be efficient) and have it on top set up to request 24 OpenMP threads even though you don’t seem to be intent on using them are also indications that you need more instructions and training.

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