# regarding the temperature

Dear Lammps experts,

I am simulating impact of a particle on a similar type substrate with LAMMPS . my problem is about calculating the particle temperature as a moving object actually.

First the initial structure of the particle and its energy minimize at the room temperature(300K) with fix nve and fix temp/rescale and then the particle is thrown toward the substrate. I applied the compute temp/com in order to calculate the particle temperature as a moving object as per the Lammps document.

These are the problems:

1- Exactly upon throwing the particle ( after unfix temp/rescale) the particle temperature decreases about 150K which is not expected. I have no idea why temperature decreases TOO MUCH upon unfixing. How about minimizing the particle at the room temperature longer???

2- and then the temperature increases until the end of the simulation. However, it is expected that the temp. only increases at the impact moment and then decreases to a steady or constant temp at the end of the simulation.

So, any comment could be highly appreciated.

below you can find my input file:

#Phase 1 ------------------------------------------Simulation main setup----------------------------------
dimension 3
units real
atom_style charge
boundary p p p

variable radius equal 50 # makes 100 Ang or 10nm particle
variable n equal 50 # makes 81*3.786 length=306

variable a1 equal 3.786
variable a2 equal 3.786
variable a3 equal 9.514

variable boxx equal “v_nv_a1"
variable boxy equal "v_n
v_a2”

variable diameter equal “2v_radius"
variable x0 equal "0.5
v_boxx”
variable y0 equal “0.5v_boxy"
variable subs_thick equal "3
v_a3” #v_a3 equal 9.514
variable subslow_thick equal “1v_a3"
variable z_gap equal "0.5
v_radius”
variable distance equal “v_subs_thick+v_subslow_thick+v_z_gap+v_radius”
variable boxz equal “v_distance+v_diameter+v_radius”

#simulation box
region box block 0 {boxx} 0 {boxy} 0 \${boxz} units box
create_box 2 box #2 is number of atoms

# it was very difficult to finally find these positions

lattice custom 1 a1 3.786 0.00000 0.00000 a2 0.0000 3.786 0.00000 a3 0 0 9.514 &
basis 0.0000 0.2500 0.3750 &
basis 0.0000 0.7500 0.6250 &
basis 0.5000 0.7500 0.8750 &
basis 0.5000 0.2500 0.1250 &
basis 0.0000 0.0000 0.1700 &
basis 0.0000 0.7500 0.4200 &
basis 0.5000 0.2500 0.3300 &
basis 0.5000 0.7500 0.0800 &
basis 0.500 0.5000 0.6700 &
basis 0.500 0.2500 0.9200 &
basis 0.000 0.7500 0.8300 &
basis 0.000 0.2500 0.5800
mass 1 47.86000
mass 2 15.99940

#particle
region particle sphere {x0} {y0} {distance} {radius} units box
create_atoms 2 region particle &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2 &
basis 9 2 &
basis 10 2 &
basis 11 2 &
basis 12 2
group particle region particle
set type 1 charge 2.196
set type 2 charge -1.098

#substrate
region substrate block 0 {boxx} 0 {boxy} {subslow_thick} {subs_thick} units box
create_atoms 2 region substrate &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2 &
basis 9 2 &
basis 10 2 &
basis 11 2 &
basis 12 2
group substrate region substrate
set type 1 charge 2.196
set type 2 charge -1.098
#group model union particle substrate

#lower_substrate
region lower_substrate block 0 {boxx} 0 {boxy} 0 \${subslow_thick} units box
create_atoms 2 region lower_substrate &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2 &
basis 9 2 &
basis 10 2 &
basis 11 2 &
basis 12 2
group lower_substrate region lower_substrate
set type 1 charge 2.196
set type 2 charge -1.098
group model union particle substrate

#–Phase 2----------------------------------------Buckingham Potential-----------------------------------------------

pair_style buck/coul/long 15
pair_coeff 1 1 717647.40 0.154 121.067
pair_coeff 1 2 391049.10 0.194 290.331
pair_coeff 2 2 271716.30 0.234 696.888

neighbor 2.0 bin # skin distance for real units is by default 2.0
neigh_modify every 1 delay 0 check yes

kspace_style pppm 0.0001
neigh_modify delay 5

#—Phase 3----------------------------------------Compute—how can I monitor Vparticle!!! ------------------------
compute temp_substrate all temp/region substrate
compute temp_particle_com particle temp/com
compute temp_particle all temp/region particle

#----Phase 4-------------------------------------Initial Equilibration at 300K ----------------------------------------
reset_timestep 0
timestep 1.0 # or 2
velocity all create 300 12345 mom yes rot no

fix 1 lower_substrate setforce 0.0 0.0 0.0
fix 2 particle nve
fix 3 substrate nve
fix 4 substrate temp/rescale 100 300.0 300.0 10.0 1.0
fix 5 particle temp/rescale 100 300.0 300.0 10.0 1.0

thermo 100
thermo_modify lost ignore flush yes
thermo_style custom step c_temp_particle c_temp_particle_com c_temp_substrate
dump 1 all xyz 100 dump1000.txt

run 7000
unfix 5

#----Phase 5---------------------------------------Particle Impact at the room temperature -------------------

velocity particle set 0 0 -0.010 units box

thermo 100
thermo_style custom step c_temp_particle c_temp_particle_com

run 50000

Best regards
Bahman Daneshian

Dear Lammps experts,

I am simulating impact of a particle on a similar type substrate with
LAMMPS . my problem is about calculating the particle temperature as a
moving object actually.

First the initial structure of the particle and its energy minimize at
the room temperature(300K) with fix nve and fix temp/rescale and then the
particle is thrown toward the substrate. I applied the compute temp/com in
order to calculate the particle temperature as a moving object as per
the Lammps document.

These are the problems:

1- Exactly upon throwing the particle ( after unfix temp/rescale) the
particle temperature decreases about 150K which is not expected. I have no
idea why temperature decreases TOO MUCH upon unfixing. How about minimizing
the particle at the room temperature longer???

​it is not the removal of the thermostat, that is the cause, but this
command:

velocity particle set 0 0 -0.010 units box ​

2- and then the temperature increases until the end of the simulation.
However, it is expected that the temp. only increases at the impact moment
and then decreases to a steady or constant temp at the end of the
simulation.

​difficult to say. temp/rescale is a very bad choice as a ​thermostat for
equilibration. there is no mention if you check, whether your total system
is properly equilibrated and can properly conserve energy (and maintain the
expected temperature). your problematic use of "velocity set" may have some
bad impact as well.

axel.