geometrical pressure

Dear Sir,

I tried to simulate a multi-layer composite of graphene and copper with empty spaces in between. The problem is some kind of tension in a square plane of structure that I have no idea why it is there.

You can easily see this under tension local structure in the output. The difference in pressure (variable meanpress) is large enough that it can not be related to initial distribution of velocities.

Also it is not about the wrong definition of variable since if I put the current structure into NPT ensemble; the structure will try to adjust the local pressure by perturbing the local area and changing the size of simulation box.

Attached you can find a very simple example of submittion file for the problem.

I also attached the output (appropriate for OVITO) and log file.

The fact that the difference is local over a sqaure area which is just a corner of uniform definition is quite confusing to me.


Mojib Saei

geometrical (741 KB)