[lammps-users] hcp lattice

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1

Here is my input script:

log log.Zr3.3

units metal
boundary p p p
atom_style atomic

lattice hcp 3.220299
region mybox block 0 30 0 30 0 30
create_box 1 mybox
create_atoms 1 box

pair_style eam/fs
pair_coeff * * Zr_mm.eam.fs Zr

neigh_modify every 1 delay 0 check no

timestep 0.0001

#one atom is designated to be the PKA, and given velocity of 3keV (in lattice spacings/picosecond) in <1 3 5>
group PKA id 31180
velocity PKA set 60.281 180.843 301.405 #3 kev

fix 1 all nve
#fix 1 all nph xyz 2197.9085 2197.9085 10000
thermo_modify lost warn flush yes
thermo 1

#dump single PKA atom 1 dump.single
dump everything all atom 200 dump.Zr3.3.*
#write_restart restart.135.2.50000.0001
restart 1000 restart.Zr3.3.*

run 10000

Nothing too crazy... I get "ERROR: Illegal lattice command" when I try to run it.

2

Your script runs fine for me. Are you using the most
current version of LAMMPS? Does you src/lattice.cpp
file have words like HCP or hcp in it?

Steve

3

I have a reasonably new version of Lammps, but I will update and try again. I'm going out of town for a couple week, so I'll give you an update on the 20th or so. Thanks for the help.

Erin

Steve Plimpton wrote: