Dear all
I am trying to perform thermal quasistatic shear deformation over a 2D glass system. To do so, I refer to the following paper: Avalanches in the Athermal Quasistatic Limit of Sheared Amorphous.
Solids: An Atomistic Perspective(https://doi.org/10.1007/s11249-021-01439-5). I am trying to validate the results of the paper mentioned.
I am using July 2021, version of LAMMPS.
To prepare the glass, I am using the following code.
I am equilibrating the system on temperature 0.65, using langevin thermostat as mentioned in the paper. Then, the system was cooled to temperature T = 0 at a rate of 0.002.
# Big colloid particles and small LJ particles
#../../src/lmp_mpi -i in.colloid
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 53.0 0.0 53.0 -0.5 0.5 0.0 0.0 0.0
create_box 2 box
create_atoms 1 random 1282 3000 box units box
create_atoms 2 random 1584 4000 box 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
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
timestep 0.0001
minimize 0.0 1.0e-20 100000 1000000
fix bd all langevin 0.65 0.65 1.0 15111
fix 20 all nve/sphere
fix 5 all enforce2d
thermo 10000
dump mydump all atom 10000 glass.dump
dump 1 all custom 10000 *.data_equilibration id type diameter mass x y z vx vy fx fy
dump_modify 1 sort id
restart 10000 restart.*.glass_0.65
run 2000000
unfix bd
undump mydump
undump 1
minimize 0.0 0.0 100000 1000000
thermo 1000
fix bd all langevin 0.65 0.0 1.0 15111
dump mydump all atom 10000 glass_cool.dump
dump 1 all custom 10000 *.data_cool id type diameter mass x y z vx vy fx fy
dump_modify 1 sort id
restart 10000 restart.*.glass_cool
run 3250000
Now while cooling the system from temperature 0.65 to 0.0 , temperature of the system starts to increase , ultimately leading to the loss of particles in the system.
I am getting the following error:
fix bd all langevin 0.65 0.0 1.0 15111
dump mydump all atom 10000 glass_cool.dump
dump 1 all custom 10000 *.data_cool id type diameter mass x y z vx vy fx fy
dump_modify 1 sort id
restart 10000 restart.*.glass_cool
run 32500000
Per MPI rank memory allocation (min/avg/max) = 4.331 | 4.333 | 4.335 Mbytes
Step Temp E_pair E_mol TotEng Press
2001390 0.63792997 -2.4150167 0 -1.7773093 1.6039234
2002000 0.34016477 -1.5372197 0 -1.1971736 3.3175798
2003000 0.45384006 -1.5060123 0 -1.0523306 3.1868157
ERROR: Lost atoms: original 2866 current 2301 (../thermo.cpp:439)
Last command: run 32500000
Can you please help me to resolve this issue. Any suggestion will be helpful.