I am running a simple calculation on LAMMPS (17 Apr 2024) to calculate the lattice constants of Mg-GaN. However, after the minimization step, LAMMPS is invoking MPI_ABORT (screenshot below.)
I am not even usking lmp_mpi for my simulation. Can someone help me understand a possible reasonf for this? I had a look at the log.lammps file and it looks the usual until the energy minimization step after which it ends.
The name of the LAMMPS executable is irrelevant. You can see from running lmp -h whether it contains MPI support or not. It obviously was auto-detected and included into your executable.
This appears to be an issue of OpenMPI, not LAMMPS.
Obviously, if that is the case, you can avoid it by configuring LAMMPS with -DBUILD_MPI=off
My system shows the LAMMPS has OpenMPI v5.0.3 support.
Yes, I usually use serial executable for my laptop so I think configuring lammps with no MPI support would be a good idea.
Thank you for your assistance.
