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Re: [lammps-users] 回复: The difference between compute pressure andcompute stress/atom
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Re: [lammps-users] 回复: The difference between compute pressure andcompute stress/atom

From: Julien Guénolé <julien.guenole@...4839...>
Date: Wed, 30 Aug 2017 12:14:28 +0200

On 28/08/17 13:31, Axel Kohlmeyer wrote:

On Mon, Aug 28, 2017 at 4:17 AM, Julien Guénolé <julien.guenole@...4839...> wrote:
Compute pressure use the box dimension to calculate the pressure.
Compute stress/atom does not calculate any pressure, but pressure*volume. Because you don't mention the use of Voronoi volume, I assume you use here the volume of the box to get the value in pressure unit. It seems to me relatively ill-defined to use the box volume with stress/atom without a box fully periodic...

​compute pressure does the same thing. ...and the sum of all voronoi volumes is the box volume, so for as long as this is computing the sum over all per atom stresses, this should be comparable. in fact, the compute stress/atom docs give an example for how to compute the same result as what compute pressure gives.

Thanks for the precision Axel!
I wasn't indeed sure whether the the Voronoi cell would be limited by the simulation box or the paire_style cutoff, in the particular case when the paire_style cutoff extends "outside" a non-periodic boundary.



On 28/08/17 06:49, 709832702 wrote:
Hi Axel,
Both of the two curves represent the normal stress along tensile direction. The black line is that I used the "compute pressure" command to calculate the normal stress(pzz), while the red line I used the command "compute stress/atom" and use the "compute reduce" to calculate the normal stress(sigmazz), I think they are should be the same, but the result does not. I use these two method in the other materials, they are the same. So which method is better to calculate the normal stress during the tensile test.
Best wishes!

------------------ 原始邮件 ------------------
发件人: "Axel Kohlmeyer";<>;
发送时间: 2017年8月28日(星期一) 凌晨4:18
收件人: "709832702"<>;
抄送: "lammps-users"<>;
主题: Re: [lammps-users] The difference between compute pressure andcompute stress/atom

On Sat, Aug 26, 2017 at 11:41 PM, 709832702 <709832702@...1204...> wrote:


Recently, I adopted the compute pressure and compute stress/atom to calculate normal stress under uniaxial tensile as shown in the attached Figure, here the tensile direction is with the periodic boundary, and the other two direction are the free surface, I found that the stresses are not equal at the beginning, although they are in agreement at the end of progress, so what is the reason, they are all based on the virial theory. I also test under all three directions are the periodic boundaries, this time they are nearly coincident.

first rule about ?figures in science: *always* include units!
since you don't explain with sufficient detail what you are computing for the figure, there is little to comment. if you did it correctly, both graphs should be identical, since they should show the identical information. the fact, that they don't coincide hints at you don't computing one of them correctly.


Dr. Julien GUÉNOLÉ
Postdoctoral researcher
Department of Materials Science & Engineering
Institute 1: General Material Properties
Friedrich-Alexander-University Erlangen-Nürnberg
Martensstr. 5, 91058 Erlangen, Germany
-----------------------  Office 3.40
Phone [office] (+49) 91 31 85 27 486
Email          julien.guenole@...4839...
Twitter        @nanouayeur