53 lines
1.4 KiB
Plaintext
53 lines
1.4 KiB
Plaintext
# Demonstrate bispectrum computes
|
|
|
|
# initialize simulation
|
|
|
|
variable nsteps index 0
|
|
variable nrep equal 2
|
|
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 ${rcutfac}
|
|
pair_coeff * *
|
|
|
|
# set up per-atom computes
|
|
|
|
compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
|
|
compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
|
|
|
|
# set up compute snap generating global array
|
|
|
|
compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
|
|
fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
|
|
|
|
compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
|
|
fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
|
|
|
|
dump mydump_ld all custom 1000 dump_ld id c_ld[*]
|
|
dump mydump_dd all custom 1000 dump_dd id c_dd[*]
|
|
|
|
variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
|
|
fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt
|
|
|
|
run ${nsteps}
|