[lammps-users] time averaged atom positions

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1

Hi,

I am trying to get average atoms positions from the last 10000 steps of my NPT run. Here is a part my .in file:

units metal
atom_style atomic
boundary p p p

read_restart x.rst
pair_style eam/alloy
pair_coeff x.eam.alloy

timestep 0.001

thermo_style custom etotal vol pe ke temp press pxx pyy pzz pxy pxz pyz lx ly lz xy xz yz
thermo_modify line multi flush yes
thermo 100

fix 1 all npt temp 800.0 800.0 0.01 aniso 1.01 1.01 0.1
fix myave all ave/atom 1 10000 100000 x y z
dump 1 all custom 100000 x.dump f_myave[1] f_myave[2] f_myave[3]
run 100000

Can somebody please tell me if i am doing this right?

regards,
Karthik Guda
Graduate Student
Materials Engineering
Purdue University

2

Fix ave/atom is the way to do it. Whether what you've done
is "right" is something you can figure out. Play with a small
system, dump coords every step. Use fix ave/atom for
a couple steps, look at the values, see if they match the
average of values in the dump file. It's like debugging at the
script level. You're the only one who can do it.

Steve