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[lammps-users] GCMC can not fully fill a box with particles for high MC movement frequency
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[lammps-users] GCMC can not fully fill a box with particles for high MC movement frequency


From: Han Liu <liuhan2mse@...24...>
Date: Tue, 10 Oct 2017 22:13:28 -0700

Dear Lammps developers,

Here is a empty box, and I want to fill this box with a mono-disperse particle by gcmc operation. The "fix gcmc" command is as follows:

fix ID group-ID gcmc N X M type seed T mu displace keyword values 

 where M = average number of MC moves to attempt every N steps. 

I remain other parameters constant, and only change the value of M from 10^0 to 10^9. 

The particles can normally fully fill the box (about 1000 particles) when M is less than 10^4; but when M is larger than 10^5, the box can not be fully filled: many large empty space can be found by eyes, but the particle number as well as particle positions in the box basically remain the same (about 300 particles) even after a very long running time.

I have to used the final configuration (300 particles) to restart a gcmc simulation with a lower value of M (M=100), and the box is quickly fully filled.

Does M have a restriction range in gcmc process?

Thank you and best regards,
Han