[lammps-users] Simulation becomes unstable

Dear lammps users These are files of nacl+water confined within solid carbon walls. This is a simple file of dissolving of nacl in water. In the input.npt.lammps file I am defining parameters to make a data file. but at first when I ran the input.npt.lammps file I obtained an error which is given in the log.lammps file. Although the simulation is not complete, I obtained a dump file. How to remove this error?

TIP4P2005.txt (475 Bytes)

1649848075606_log.lammps (4.43 KB)

input.run.lammps (994 Bytes)

PARM.lammps (622 Bytes)

input.npt.lammps (1.72 KB)


The issue is coming from the solid walls, if you remove them, the simulation runs fine. If you want the walls to behave as rigid pistons, just use the fix setforce and fix aveforce commands, it should solve the instability issue.

note: using npt iso with such 2D slit system is not very appropriate, use aniso may be?

note 2 : it looked like you adapted my script on salt dissolution in water, but there is actually no NaCl in your simulation

Simon Gravelle

Institute for Computational Physics
University of Stuttgart