Hi Everyone,
I want to do a exercise about 2D LJ system.
First I want to the run at density 0.8 and temperature about 0.7(NVE).
Then I want to the run at density 0.905 and temperature about 0.125.
But I found that I can’t get correct temperature for the second run.
Because I am using NVE, the system will be about 0.125 if I use 0.25 as
the temperature parameter for the “velocity” command. But for now
I got the temperature is about 1.0 if I didn’t use “minimize” command
before the second “run” and I got the temperature is about 0.25 if
I use “minimize” command before the second “run”.
What is wrong with my input script? Thanks in advance.
/YC
Here is my input script:
units lj
atom_style atomic
dimension 2
boundary p p p
read_data data.lj
mass 1 1.0
velocity all create 1.4 76329 loop geom mom yes rot yes
pair_style lj/gromacs 2.45 2.5
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 10 check no
fix 1 all nve
fix 3 all enforce2d
timestep 0.005
minimize 1.0e-4 1.0e-6 100 1000
run 10000
unfix 1
unfix 3
change_box all x scale 0.94 y scale 0.94 boundary p p p remap units box
velocity all create 0.25 76329 loop geom mom yes rot yes
fix 1 all nve
fix 3 all enforce2d
#minimize 1.0e-4 1.0e-6 100 1000
reset_timestep 0
dump 1 all xtc 200 lj-lammps.xtc
run 20000