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[lammps-users] Setting temperature during the pure shear's run
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[lammps-users] Setting temperature during the pure shear's run

From: Asadollahzadeh <niliasadollahzadeh@...24...>
Date: Mon, 3 Jul 2017 14:42:15 +0430

Hi my friends!
I am using LAMMPS to simulate an  eam  system recently.My system was relaxed on 100 K, but when I applying pure shear , it has notable fluctuation and I don't know how can I set it on my desired temp??!!

May anyone give some advice to make the system on the fix temp ?

Thank you in advance.


velocity        lower set  0          0    0   units box
velocity        upper set  0.0006     0    0   units box

fix             3 lower setforce 0 0 0
fix             4 upper setforce 0 0 0

group           middle subtract all upper lower 
velocity    middle ramp vx 0.0 0.0006 y ${lim02} ${lim03} sum yes

compute    mystress middle stress/atom NULL virial
compute    reducedstress middle reduce sum c_mystress[4]     # press*volume

variable    middleVolume equal (${length_x}*${midlength}*${length_z})      
variable    stress equal (c_reducedstress)/(10^4*${middleVolume})
variable        strain equal (0.5*(1-(1/((step*0.001*0.0006/(${midlength}))+1)^2)))

fix        5    middle  nvt temp 100 100 0.1  
fix        6    lower   nve
fix        7    upper   nve
fix                    8    temp/rescale  10  100  100  0.1  1