out of range atoms - cannot compute PPPM

Also the output from lammps.

after minimization, thermodynamic outputs

thermo_style custom step density temp press pe ke

Thanks
Arun

Hi Arun,

Thanks for your help. I have attached log file where you will see the minimization and NVT part. lammps_output.png is the NPT part where the error appears.

Best

Pritam

lammps_output.png

log.lammps (8.44 KB)