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

From: Han Liu <liuhan2mse@...24...>
Date: Thu, 12 Oct 2017 15:52:53 -0700

Hi Steve and Aidan,

Thank you for your reply.

It is the former case: when M >10^5, the number of particles saturates with respect to the number of GCMC steps (even in log scale). This plateau occurs for a number of particles that is significantly lower than for lower values of M. It appears as though all the insertions of new particles get rejected, although a visual inspection shows that there is still plenty of empty space available (with pores larger than the particle diameter).

I look forward to hearing from you.

Thank you again and best wishes.


On Thu, Oct 12, 2017 at 6:55 AM, Steve Plimpton <sjplimp@...43...4...> wrote:
I am not clear if you saying that using a small value of M, the box ends
up more filled than using a large M.  Or that they both eventually stop
inserting at the same level of overall fill.  If the former,
then perhaps Aidan (CCd) has an idea.


On Tue, Oct 10, 2017 at 11:13 PM, Han Liu <liuhan2mse@...24...> wrote:
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,

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