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[lammps-users] BOX EXPANSION DURING EQUILIBRATION
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[lammps-users] BOX EXPANSION DURING EQUILIBRATION


From: Γρηγορης Δεδες <degrigor@...447...>
Date: Sun, 17 Dec 2017 18:17:04 +0000 (UTC)

Dear users,

I have modeled a cnt through vmd with a molecular atom style(bonds,angles, dihedrals included). 
I am using periodic boundary conditions and a box that is quite larger(10 times) than the dimensions of the cnt in x,y directions and equal to the dimension of cnt in z direction. 
During equilibration i use an npt fix 300 300 1 iso 0 0 1 drag 1
I run it for 400000 time steps and although the potential energy equilibrates and the temperature somewhat does the box is expanding 5 times its size and does not stabilize.
I also get a warning : bond/angle/dihedral extent >half of periodic box size.
If you any idea about the cause of the problem or any suggestion regarding its fix please let me know.

Thank you very much,
D.G