Hello LAMMPS community,
My goal is to simulate ice formation on aluminium surface; i’ve successfully set up an initial geometry as the attached figure.
when I try to fix the whole system with NPT ensemble, I got the error message:
Out of range atoms - cannot compute PPPM
I’ve check out http://lammps.sandia.gov/doc/Section_errors.html and put the command “delay 0 every 1 check yes” in the input script but it doesn’t help. The pressure is still NaN.
here is my input script: