NVT

Dear all,
To apply cyclic deformation on amorphous solid, I use fix deform with not/sllod as follows (bold)

units lj
atom_style atomic
dimension 2
boundary p p p
read_restart Stress.restart.1000000
variable DT equal 0.005
timestep ${DT}
pair_style lj/cut 3.5

pair_coeff 1 1 1.0 1.0 3.0
pair_coeff 1 2 1.0 1.2 3.6
pair_coeff 2 2 1.0 1.4 4.2
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
reset_timestep 0

variable A equal 1.0
variable Tp equal 50.0
variable displace equal “v_A * sin(2PI * stepdt/v_Tp)”
variable rate equal "2PIv_A/v_Tp * cos(2PI * stepdt/v_Tp)”
fix 2 all deform 1 xy variable v_displace v_rate remap v
fix 1 all nvt/sllod temp 0.01 0.01 0.1 tchain 3
compute myTemp all temp/deform
fix_modify 1 temp myTemp

fix pull all spring tether 1.0 50.0 50.0 NULL 0.0
run 10000 // For 1 cycle when Tp=50.0
clear

My question is that when I use A=7.0 instead of A=1.0, temperature of the system at 0.01 is not correctly maintained in the system. Here I have attached the figure. How can I overcome the problem. Any suggestion is appreciated.
With best regards,
Pritam

T_Step.pdf (12 KB)

Deforming the system adds energy.
If you deform more rapidly, the thermostat
may not be able to keep up.

Steve