Initially nonphysical pressure

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1

Dear LAMMPS users,

Hi,

At the very beginning, the pressure in my simulation box is Pxx= -2859858.6 Pyy=-2808600.9 and Pzz=-2286599.2 Do you guys have any justification for it ?! During equilibration it of course decreases. But, why do you think I have such an extremely large pressure initially ?!

2

Dear LAMMPS users,

Hi,

At the very beginning, the pressure in my simulation box is Pxx= -2859858.6
Pyy=-2808600.9 and Pzz=-2286599.2 Do you guys have any justification for
it ?! During equilibration it of course decreases. But, why do you think I
have such an extremely large pressure initially ?!

unrealistic initial geometry.

axel.

3

Dear Axel,
Hi,

Thanks for the response. Rather than unrealistic initial configuration, do you think of anything else ? Suppose that I’m pretty sure that the initial configuration is fine.
Regards,
Ali,

4

Dear Axel,
Hi,

Thanks for the response. Rather than unrealistic initial configuration, do
you think of anything else ? Suppose that I'm pretty sure that the initial
configuration is fine.

at least it is inconsistent with your force field.

axel.

5

Hello Ali,

if you are pretty sure with your “realistic” configuration, you can try with box/relax and track the volume of your box and then you will see!
you also may need to be careful with the unit!

Thien