Status of the gulp calculation

GULP
1

Hi,

How to check the status of the gulp calculation in the workstation?
Some of my MD calculations are unfinished without any error. what could be the reason?

Thanks.

2

It’s hard to really to say without a lot more info. If you want to know if the job is still running then use “top”. You can check the last date your trajectory file was written out. If the code is still running but not writing it probably means your system has gone badly wrong which would mean a problem with your choice of force field that has caused the unit cell to implode or something similar.
Note also that GULP is primarily a lattice dynamics code & so for serious production MD you would be better using dedicated MD codes such as LAMMPS.

3

Thanks for the information.