47 lines
940 B
Mathematica
47 lines
940 B
Mathematica
# Demonstrate UF3 W potential
|
|
|
|
# # ============= Initialize simulation
|
|
|
|
variable nsteps index 100
|
|
variable nrep equal 4
|
|
variable a equal 3.3005
|
|
units metal
|
|
|
|
# generate the box and atom positions using a BCC lattice
|
|
|
|
variable nx equal ${nrep}
|
|
variable ny equal ${nrep}
|
|
variable nz equal ${nrep}
|
|
|
|
boundary p p p
|
|
|
|
lattice bcc $a
|
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
|
|
mass 1 92.906
|
|
|
|
# # ============= set pair style
|
|
|
|
pair_style uf3 3
|
|
pair_coeff * * Nb.uf3 Nb
|
|
|
|
|
|
# # ============= Setup output
|
|
|
|
thermo 10
|
|
thermo_modify norm yes
|
|
|
|
# # ============= Set up NVE run
|
|
|
|
timestep 0.5e-3
|
|
neighbor 1.0 bin
|
|
neigh_modify once no every 1 delay 0 check yes
|
|
|
|
# # ============= Run MD
|
|
|
|
velocity all create 300.0 2367804 loop geom
|
|
fix 1 all nve
|
|
run ${nsteps}
|