The input script did run without any problem and error in lammps,but
I dont know what Lammps exactly do!!
then you should think about a way to find it out.
there is no point in running MD simulations if you
don't know what you should get.
please always copy the mailing list on your replies.
i won't reply to any future replies that only go to
my e-mail address. thanks.
my question is in this Section:
# create geometry
> lattice fcc 0.81
> region box block 0 14 0 12.8 -0.25 0.25
> create_box 2 box
> create_atoms 2 box
> mass 1 1.0
> mass 2 1.0
# LJ potentials
> pair_style lj/cut 2.2
> pair_coeff * * 1.0 1.0 2.2
> pair_coeff 1 2 4.0 1.0 2.2
here in the first line of "# LJ potentials", Lj potential with Rc=2.2
was applied!!
in the second line , epsilon=1 & sigma=1 &again Rc=2.2 was applied for
all of atoms in simulation!!
in the third line, epsilon=4 & sigma=1 &again Rc=2.2 only for
interaction between atoms 1,2!!
why the exclamation marks?
please tell me that, Is my implementation true or wrong?
i don't know and i don't care very much.
there is no complete input so that i cannot
say much about it in any case. the way things
work in research is that *you* have to *prove*
(first to yourself and then to your adviser
and or (peer-)reviewers) that you are doing
the right thing. how much (scientific) value
is in a random person on the internet giving
your input "a blessing"?
cheers,
axel.
please always copy the mailing list on your replies.
i won’t reply to any future replies that only go to
my e-mail address. thanks.
Sorry I didnot care about it. I reply for recieved emails via “Reply to all” in gmail.
why the exclamation marks?
Because I am in doubt about it. I wrote my analysis in mentioned lines from lammps manual description in this case.
i don’t know and i don’t care very much.
there is no complete input so that i cannot
say much about it in any case. the way things
work in research is that you have to prove
(first to yourself and then to your adviser
and or (peer-)reviewers) that you are doing
the right thing. how much (scientific) value
is in a random person on the internet giving
your input “a blessing”?
here is my input file,please take a look at it,
3d simulation
dimension 3
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
create geometry
lattice fcc 0.81
region box block 0 14 0 12.8 -0.25 0.25
create_box 2 box
create_atoms 2 box
mass 1 1.0
mass 2 1.0
LJ potentials
pair_style lj/cut 2.2
pair_coeff * * 1.0 1.0 2.2
pair_coeff 1 2 4.0 1.0 2.2
groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
region 2 block INF INF 8.75 INF INF INF
group upper region 2
group boundary union lower upper
group flow subtract all boundary
set group lower type 2
set group upper type 2
velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile units box
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
flow condition
velocity lower set -3.0 0.0 0.0 units box
velocity upper set 3.0 0.0 0.0 units box
fix 3 boundary setforce 0.0 0.0 0.0
fix vel_profile all ave/spatial 100 10 2000 y upper 2.0 vx ave one file vel.profile
Run
timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all xyz 50 couette.xyz
run 10000
thanks
Elena
so please formulate a proper question.
what exactly is your doubt?
you've just been making statements.
do you have any indication that LAMMPS is not doing what it should do?
that is what you should be looking for.
you have the trajectory and you do various analysis
during the MD run. that should allow you to find out
by yourself whether the simulation is doing what you
want it to do (e.g. by comparing it to different settings).
please think about my statement again, that it is pointless
to have some random dude tell you that it is "ok" or "wrong",
but you have to find out a way to prove it to yourself. it is
not that difficult, but it requires some thinking of your own.
this is important in doing scientific work and nobody will
do it for you. your system seems simple enough that you
will figure it out.
cheers,
axel.
Ok.
thanks Dear Axel.
I will try to find out it myself.
Best
Elena