Please help in the GCMC option of lammps

Hi, Dear all,

I am now trying to calculate a structure of ice and Xe mixture. I tried to use fix GCMC option to find the solubility of Xe in TIP4P water. The calculation stops without an error message and never goes on. I used the following input file.

Paul can respond to this.


It isn’t clear from your message what the problem is. Some ideas to try:

1) You’ve requested exchanges and displacements. You could try turning one or the other off to see if things then proceed.
2) Try different chemical potential or displacement values.
3) Try running it in serial on a single processor.
4) Try more frequent thermo output.
5) Try turning off kspace --- gcmc moves don't include long-range electrostatics anyway.
6) Try turning off shake.
7) Try turning off the MD moves (no fix nvt).
8) Review the docs again to make sure you didn't miss something.
9) Review your data file for possible errors.
10) Send me your data file so I can try running it.