Dear all ,
I am trying to prepare LJ glass sample to apply athermal quasistatic shear deformation. I am creating 10000 particles in a 2D simulation box with density 0.976. While doing so the particles are getting highly overlapped. To start with, I am trying to run a minimisation process on the particles. While doing so the simulation is ending with the message :linesearch alpha is zero, instead of stopping with the force tolerance criteria. I am using ** stable 2 august 2023 ** version of lammps. Can anyone help me in understanding the cause and resolving this issue.
units lj # lj or real or metal or si or cgs or electron or micro or nano (unitless
atom_style sphere
boundary p p p
dimension 2
region box prism 0.0 101.0 0.0 101.0 -0.5 0.5 0.0 0.0 0.0
create_box 2 box
create_atoms 1 random 5000 3000 NULL overlap 0.7 units box
create_atoms 2 random 5000 4000 NULL overlap 0.5 units box
set type 1 mass 1.0
set type 2 mass 1.0
set type 1 diameter 1.175
set type 2 diameter 0.618
comm_modify vel yes
neighbor 0.55 bin
pair_style lj/cut 2.5
pair_coeff 1 1 0.5 1.175
pair_coeff 2 2 0.5 0.618
pair_coeff 1 2 1.0 1.0
neigh_modify every 1 delay 0 check yes
fix 100 all enforce2d
thermo 100
min_style cg
thermo_style custom step temp ke pe
dump mydumpp all atom 10 initial.dump
dump 2 all custom 1000 *.data id type diameter mass x y z vx vy fx fy
restart 100 restart.*.glass_initial
minimize 0.0 1.0e-05 100000 10000000
this is the message I am getting after the minimisation run
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
885.381815945713 -2.39113003575981 -2.3911300357598
Force two-norm initial, final = 7952605.6 8.3403101
Force max component initial, final = 442284.36 2.6306243
Final line search alpha, max atom move = 8.0470533e-07 2.1168774e-06
Iterations, force evaluations = 1041 2020
Any suggestion is appreciated