# Demonstrate bispectrum computes

# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
  
# Initialize simulation

variable nsteps index 0
variable nrep index 3
variable a index 3.316
variable ngrid index 2

units		metal

atom_modify map yes

# 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
#		origin 0.25e-3 0.25e-3 0.25e-3

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

mass 1 180.88

write_dump all custom test.dump id type x y z

# 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

pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
	quadraticflag ${quad} switchflag ${switch}
pair_coeff * * Al

run 0