Dear all,
I’m now trying to use fix gcmc command in my simulation.
My simulation box is cubic and contains a water droplet in the center. Besides the droplet, there is some void space. Before running this control file, I’ve run my simulation in NVT ensemble for 0.5 ns to make the droplet configuration stable and everything was well.
However, when I started to use fix gcmc command in this control file, I get the error message: non-numeric positions - simulation unstable. I’ve dumped my atoms coordinates, but I didn’t see atoms out of box there.
My Lammps version is 7Aug2019 and I’ve attached my input file here. Could anyone tell me why I get this error and how to resolve this problem?
Thank you so much!!!
Best,
Sally
H2O.txt (549 Bytes)
control01 (1.95 KB)
SPCE_water_01.save (462 KB)