i am trying simulate argon between gold slabs. I took suggestions and made some changes to my code . i am still not successful.
this is the result i am trying to simulate,
here is my code
units metal
dimension 3
atom_style atomic
boundary p p p
lattice fcc 4.07
region box block 0 150 0 6 0 6
create_box 4 box
region 1 block 0 1 0 6 0 6
region 2 block 1 3 0 4.52 0 4.52
region 3 block 147 149 0 4.52 0 4.52
region 4 block 149 150 0 6 0 6
mass 1 196.96
mass 2 39.948
mass 3 39.948
mass 4 196.96
create_atoms 1 region 1
mass 1 196.96
create_atoms 2 region 2
mass 2 39.948
create_atoms 3 region 3
mass 3 39.948
create_atoms 4 region 4
mass 4 196.96
pair_style hybrid eam lj/cut 8.5
pair_coeff 11 11 eam Au_u3.eam
pair_coeff * * lj/cut .2381 3.41
pair_coeff 44 44 eam Au_u3.eam
velocity all create 85.0 1 dist gaussian
neighbor 2.5 bin
neigh_modify every 2 delay 10
fix 1 all nvt temp 85 85 100000
fix 2 all temp/berendsen 85.0 85.0 100000
minimize 1.0e-4 1.0e-6 1000 10000
timestep 0.005
run_style verlet
thermo 500
dump 85Kheat all custom 100 heating_sim_80K.dim.*lammpstrj x y z
thermo_style custom step pe press temp vol ke etotal
run 100000
i am trying simulate argon between gold slabs. I took suggestions and made
some changes to my code . i am still not successful.
If you think you have discovered a bug in LAMMPS, then please tell us what
happened during your simulation, and also tell us what you expected to
happen.
People usually do not have time to provide advice how to run your
simulation. It is unlikely to expect a reply. However to increase the
chance that someone will be nice and reply with helpful advice, you should
be more specific. (Also, I suggest to change the title of your post
"regarding simulation".)
Andrew
(P.S. It was good that you included your input script.)
i am trying simulate argon between gold slabs. I took suggestions and made some changes to my code . i am still not successful.
[…]
pair_style hybrid eam lj/cut 8.5
pair_coeff 11 11 eam Au_u3.eam
pair_coeff * * lj/cut .2381 3.41
pair_coeff 44 44 eam Au_u3.eam
please note, that this is not likely to produce the force field and potential assignments, that you expect.
order matters with this style of input. the “pair_coeff * *” line will wipe out all previous pair coeff settings.
so your input here is equivalent to:
pair_style hybrid eam lj/cut 8.5
pair_coeff * * lj/cut .2381 3.41
pair_coeff 44 44 eam Au_u3.eam
which is not likely what you want. please also note, that 4*4 is redundant, and just 4 is sufficient. so please try instead:
pair_style hybrid eam lj/cut 8.5
pair_coeff * * lj/cut .2381 3.41
pair_coeff 1 1 eam Au_u3.eam
pair_coeff 1 4 eam Au_u3.eam
pair_coeff 4 4 eam Au_u3.eam
velocity all create 85.0 1 dist gaussian
neighbor 2.5 bin
neigh_modify every 2 delay 10
fix 1 all nvt temp 85 85 100000
fix 2 all temp/berendsen 85.0 85.0 100000
you are running two thermostats on the same atoms. that is very bad. either use fix nve plus fix temp/berendsen or fix nvt. this is explained in detail in the documentation. please re-read the parts about thermostats. there is a whole howto section on it, and then you should also study the individual manual pages on the respective commands.
axel.