SPIN example input script crashing at time step 0

LAMMPS LAMMPS Development
1

Hi SPIN package developers,

I am running the example input scripts for regression testing purposes and noticed that examples/SPIN/read_restart/in.spin.read_data gives -nan for potential energy at time step 0 and the simulation crashes with non-numeric atom coords. The issue persists with 1 proc and multiple procs. The log file of the 1-proc run is attached.

I built LAMMPS in the develop branch (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500) with GNU g++ 12.2.0 and MPICH 4.0.2 on Debian 12.

Could you please take a look at the issue?

Thanks,
-Trung
log.txt (3.4 KB)

2

Hi Trung,

there are loads of overlapping atoms in the data file.
I am in the process of fixing it up.

@ndtrung check out: Collected small fixes and changes by akohlmey · Pull Request #4481 · lammps/lammps · GitHub

1 Like
3

Great! Thank you @akohlmey!