[lammps-users] about "compute ackland/atom" command


I have writted a simple input script as below to test the usage of “compute ackland/atom” command (the newest 21 May 2008 version). However, I found the results for many atoms were “2”(BCC) rather than “3”(FCC). But if the box is set to be 222 (32 atoms) then the results for every atoms are “3”(FCC). Have something wrong? Thanks.

variable x index 3
variable y index 3
variable z index 3

units metal
atom_style atomic

lattice fcc 3.615
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box

pair_style eam/alloy
pair_coeff * * Cu_zhou.eam.alloy Cu
timestep 0.0005

compute ack all ackland/atom

fix 1 all nve
dump 10 all custom 5 ack.at c_ack x y z
run 10

Hou Huaiyu
Department of materials science and engineering,
Nanjing University of Sci. & Tech.,
Nanjing 210094,China

I would contact the developer of that feature,


2008/7/22 <[email protected]>: