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,