code works in serial but not with openmpi

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am not quite sure how to overcome this problem – I have a code that works well in serial, but whenever I run it with openmpi, lammps stops working with an error message bond atoms missing. Is this normal for lammps or is this problem only occurring in the 19th July version? I can provide my codes, but overlapping atoms/high potential energy of the initial configuration do not seem to be the real problem in this case as the serial version works.

Thank you in advance for any suggestions!

with best wishes,
Anna

2

That error comes because an atom in a bond moved so far (before reneighboring
was done) that a processor could not find it in its ghost list. That can start
to happen as you use more processors, b/c processor's own less information.

What this really means is you have a bad model: atoms should not move that
far. You either need to reneighbor more often or fix the bad dynamics that
your model is doing.

Steve