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make compatible with general tricilinc pull request
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akohlmey committed Dec 6, 2023
1 parent 89c737d commit 677ca84
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30 changes: 15 additions & 15 deletions tests/examples/voronoi/in.voronoi.2d
Original file line number Diff line number Diff line change
Expand Up @@ -7,46 +7,46 @@ variable len equal 4.0
variable lenz equal 10.0

dimension 2
units metal
boundary p p p
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
atom_style atomic

region box block 0 ${len} 0 ${len} 0.0 ${lenz}
region box block 0 ${len} 0 ${len} -5 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
mass 1 1.0

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

neighbor ${rskin} nsq
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 step c_volvor v_volsys vol v_err
thermo 1
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 step c_volvor v_volsys vol v_err
thermo 1

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

run 0
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
change_box all boundary f f p
run 0
2 changes: 1 addition & 1 deletion tests/examples/voronoi/in.voronoi.data
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ lattice hex 1.0 origin 0.25 0.25 0.0

atom_style atomic

region box block 0 ${len} 0 ${len} 0.0 ${lenz}
region box block 0 ${len} 0 ${len} -5 5
region atoms block 0 ${len} 0 ${len} 0.0 0.0
create_box 1 box
create_atoms 1 region atoms
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