# Demonstrate bispectrum computes with local grid

# Initialize simulation

variable nsteps index 0
variable nrep index 1
variable a index 3.316
variable ngrid index 2

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		custom $a &
		a1 1 0 0 &
		a2 0 1 0  &
		a3 0 0 1 &
		basis 0 0 0 &
		basis 0.5 0.5 0.5 &
#		origin 0.25 0.25 0.25

region		box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box	1 box
create_atoms	1 box

mass 1 180.88

# choose potential

include Ta06A.snap

# define grid compute and atom compute

group 		snapgroup type 1
variable 	twojmax equal 2
variable 	rcutfac equal 4.67637
variable 	rfac0 equal 0.99363
variable 	rmin0 equal 0
variable 	wj equal 1
variable 	radelem equal 0.5
variable 	bzero equal 0
variable 	quad equal 0
variable 	switch equal 1

compute b all sna/atom &
	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
	quadraticflag ${quad} switchflag ${switch}

compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
	quadraticflag ${quad} switchflag ${switch}

# define output

# mygrid is ngrid by (3+nbis) = 8x8
thermo_style	custom step temp ke pe vol
thermo_modify norm yes

dump mydump_b all custom 1000 dump_b id c_b[*]
dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_mygridlocal[*]

# run

run 0