42 lines
951 B
Plaintext
42 lines
951 B
Plaintext
# Demonstrate bispectrum computes
|
|
|
|
# initialize simulation
|
|
|
|
variable nsteps index 0
|
|
variable nrep equal 1
|
|
variable a equal 2.0
|
|
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
|
|
|
|
atom_modify map hash
|
|
lattice bcc $a
|
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
|
create_box 2 box
|
|
create_atoms 2 box
|
|
|
|
mass * 180.88
|
|
|
|
displace_atoms all random 0.1 0.1 0.1 123456
|
|
|
|
# set up dummy potential to satisfy cutoff
|
|
variable rcutfac equal 6.0
|
|
pair_style zero ${rcutfac}
|
|
pair_coeff * *
|
|
|
|
# calculate global POD descriptors and their derivatives
|
|
compute gdd all pod/gdd Ta_param.pod "" "" C C
|
|
fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
|
|
|
|
# calculate per-atom POD descriptors and their derivatives
|
|
compute ldd all pod/ldd Ta_param.pod "" "" C C
|
|
fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
|
|
|
|
|