[lammps-users] NPT equilibration

LAMMPS LAMMPS Mailing List Mirror
1

Dear all

I am simulating Silicon melt. The first step is to equilibrate system at the Tm = 1677 and P = 0; The problem which I meet here is that I cannot really get the pressure 0;

I am using SW potential periodic boundary conditions in all directions and NPT integrator;

so my command is following:

fix group1 npt 1677 1677 50 xyz 0 0 50;

But I cannot really get such pressure, because it is oscillating wildly;

Could you please suggest some solution, any help would be highly appreciated.

2

Dear all

I am simulating Silicon melt. The first step is to equilibrate system
at the Tm = 1677 and P = 0; The problem which I meet here is that I
cannot really get the pressure 0;

I am using SW potential periodic boundary conditions in all directions
and NPT integrator;

so my command is following:

fix group1 npt 1677 1677 50 xyz 0 0 50;

But I cannot really get such pressure, because it is oscillating
wildly;

for a small, dense system at high temperature the pressure
*will* fluctuate a lot. your system is not very compressible!

axel.