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[lammps-users] The difference between compute pressure and compute stress/atom
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[lammps-users] The difference between compute pressure and compute stress/atom


From: "709832702" <709832702@...1204...>
Date: Sun, 27 Aug 2017 11:41:49 +0800

Hi,

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.

Best wishes!