Dear all

I have found a code for mechanical tension of CNT

I doubt that the stress-strain calculation in this code is true?

does the “compute stress/atom” calculate the “mechanical engineering stress”?

is it necessary to divide “compute reduce sum stress/atom” by the volume of CNT?

here is a part of the code:

compute mystress middle_atoms stress/atom

compute reducedstress middle_atoms reduce sum c_mystress[3]

variable sigmavolume equal 2*3.14*{R}*({L}-2*${dx})*3.4
variable sigma equal (c_reducedstress)/(10^4*v_sigmavolume)

how can I calculate the engineering stress-strain in LAMMPS

Here is the entire code

CNT_Mechanical.rar (6.31 KB)