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[lammps-users] regarding my simulation
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[lammps-users] regarding my simulation


From: nikhilesh jaladi <jaladinikhilesh@...24...>
Date: Wed, 25 Apr 2018 01:33:35 -0700

hello sir,
i am trying to simulate argon channel between two fixed gold plates, for my simulation. i am trying to use eam potential for gold for some reason the file is not recognized by the lammps.
i am posting the code here.
log             data.85K_heating.log
units        real
boundary    p p p
atom_style    atomic
region          box block 0 150 0 6 0 6
create_box      2 box
region          1 block   0 1 0 6 0 6
region          2 block   149 150 0 6 0 6
region          3 block   2 4 0 4.7 0 4.7
region          4 block   147 149 0 4.7 0 4.7

# Create Au atoms
lattice         fcc 4.08
create_atoms    1  region 1
create_atoms    1  region 2
mass        1 196.966
pair_style    eam
pair_coeff    * * Au_u3.eam   
# Create ar atoms
lattice         fcc 5.4
create_atoms    2  region 3
create_atoms    2  region 4
mass        2 39.948
pair_style    lj/cut 8.5
pair_coeff    * * .2381 3.41
velocity    all create 85.0 1 dist gaussian
neighbor    2.5 bin
neigh_modify    every 2 delay 10
fix        1 all npt temp 85.0 85.0 25.0 iso 20.0 20.0 100000.0
thermo_modify   lost ignore flush yes
minimize     1.0e-4 1.0e-6 1000 10000
timestep    5
run_style    verlet
thermo         500
dump         85Kheat all custom 5000 heating_sim_85K.dim.*lammpstrj x y z
thermo_style     custom step pe press temp vol ke etotal density
thermo_modify   lost ignore flush yes
run        100000


the above picture is the simulation result i am trying to replicate i need help.

thanking you,
nikhilesh jaladi