# Test volume definitions for 2d and finite systems

variable        rcut equal 10.0
variable        rskin equal 2.0
variable        rcomm equal 20.0
variable        len equal 4.0
variable        lenz equal 10.0

dimension       2
units           metal
boundary        p p p

#lattice         sq 1.0 origin 0.5 0.5 0.0
lattice         hex 1.0 origin 0.5 0.5 0.0

atom_style      atomic

region          box block 0 ${len}  0 ${len} -0.5 0.5
region          atoms block 0 ${len}  0 ${len} 0.0 0.0
create_box      1 box
create_atoms    1 region atoms

mass            1 1.0

pair_style      lj/cut ${rcut}
pair_coeff      1 1 0.0 1.0 

neighbor        ${rskin} nsq

# set the minimum communication cut-off 
comm_modify     cutoff ${rcomm}

compute         v1 all voronoi/atom neighbors yes
compute         volvor all reduce sum c_v1[1]
variable        volsys equal lz*lx*ly
variable        err equal c_volvor-v_volsys
thermo_style    custom c_volvor v_volsys vol v_err
thermo          1

#
# TEST 1: Volume check for 2d bulk system
#

run             0

#
# TEST 2: Volume check for 2d finite system
#         add margins in x and y directions
#

change_box      all boundary f f p
run             0