[lammps-users] Running LAMMPS in parallel


I have compiled LAMMPS with OpenMPI together with the Intel C++ compiler.
LAMMPS runs well in serial mode; however, as soon as I start LAMMPS on 2 or
more CPUs I get an error message.

Does anyone know what this means and how this can be fixed?

I get the following error message:

ERROR on proc 0: Bond atoms 2757 2756 missing on proc 0 at step 0
ERROR on proc 1: Angle atoms 2757 2756 2755 missing on proc 1 at step 0
mpirun noticed that job rank 0 with PID 22463 on node "localhost" exited on
signal 104.
1 additional process aborted (not shown)

Thanks very much for any help,

Hi Markus,

It could be that atoms 2757 and 2756 live on separate processors and are beyond the cutoff from the CPU boundary. You need to either have a potential which takes care of scission-ing bonds (e.g. bond_quartic.cpp), or make sure that bonded particles never get too far apart.


Can you run any LAMMPS example or benchmark on more than 1 proc?
Try one without bonds first.