#global section
Section MultiScale RealUnits

#definition of the global numbers
#inter-atomic distance
LET r0 = 1.2245214339176166619211e-10
#total domain size
LET L = 1000 * r0
#height of molecular domain
LET h = L / 10.
#square width of molecular domain
LET l = L / 3
#the size of the bridged zone
LET bridgedSize = 2 * L / 100

DIMENSION 2
UNITCODE AtomsUnits
COM DISTRIBUTED
PROCESSORS 1 2
PROCESSORS 0 2
#keyword value ID (optional conffile)
MD_CODE LAMMPS 1
ELAST_CODE SIMULPACK 0

GEOMETRY 100 CUBE 2 -l/2 l/2 -rayon-delta -rayon+bridgedSize 0 0
GEOMETRY 101 CUBE 2 -l/2 l/2 rayon-bridgedSize rayon+delta 0 0
GEOMETRY 102 BALL 2 -l/2 0 rayon-bridgedSize rayon+delta ANGLE1 ANGLE2
GEOMETRY 103 BALL 2 l/2 0 rayon-bridgedSize rayon+delta ANGLE2 ANGLE1
GEOMETRY 104 UNION 100 101
GEOMETRY 105 UNION 102 103
GEOMETRY 106 UNION 104 105
BRIDGING_CODE BELYTSCHKO 1 0 106
#stimulation lwave intensity geometrie
DUMPER PARAVIEW FREQ 100 DISP 1 PROC 1 BASE64 1
GEOMETRY 500 BALL 2 0 0 0 9.9e-9 0 0
#STIMULATION GAUSS LWave 99 INTENSITY 1e-3 GEOMETRY 500
#MATIERELANCEE 1 0.0005 1 CUBE 2 -3.000601118817862e-08 3.000601118817862e-08 -4e-8 4e-8 0 0 0
endSection

#Lammps section
Section Lammps RealUnits
DOMAIN_NAME md
LAMMPS_FILE config-lammps/in.lj.custom
#definition des geometries utiles pour la geometrie totale
#values used to define the half circles and central square
LET ANGLE1 = pi/2
LET ANGLE2 = 3 * ANGLE1
LET rayon = h/2 + bridgedSize 
LET delta = r0/6
GEOMETRY 2 BALL 2 -l/2 0 0 rayon-delta ANGLE1 ANGLE2
GEOMETRY 3 BALL 2 l/2 0 0 rayon-delta ANGLE2 ANGLE1
GEOMETRY 4 CUBE 2 -l/2 l/2 -rayon+delta rayon-delta 0 0
GEOMETRY 5 UNION 2 3
GEOMETRY 6 UNION 5 4
#Useful definition for the definition of the atomistic boundary from a
#shrinked version of the atomistic domain
LET rcut = r0 * 2.6
GEOMETRY 7 SHRINK 5 rcut 0 0
GEOMETRY 8 SHRINK 4 0 rcut 0
GEOMETRY 9 UNION 7 8

GEOMETRY 10 GROW 5 r0 0 0
GEOMETRY 11 GROW 4 0 r0 0
GEOMETRY 12 UNION 10 11
GEOMETRY 13 SUB 12 9
DOMAIN_GEOMETRY 6
DOMAIN_BOUNDARY_GEOMETRY 13
endSection

#LibMesh section
Section LibMesh RealUnits
CONSTITUTIVELAW CAUCHY-BORN 2.1*r0
MESH_FILE config-libmesh/mymesh.unv L/2
DOMAIN_NAME mymesh 
GEOMETRY 17 CUBE 2 -L/2 L/2 -L/2 L/2 0 0
GEOMETRY 18 SHRINK 5 bridgedSize 0 0
GEOMETRY 19 SHRINK 4 0 bridgedSize 0
GEOMETRY 20 UNION 18 19
GEOMETRY 21 SUB 17 20
DOMAIN_GEOMETRY 21
LENNARDJONES r0 1.6567944e-21 0.11e-9
TIMESTEP 1e-15
MASS 39.95e-3
endSection

#SimulPack section
Section SimulPack RealUnits
MESH_FILE config-libmesh/mymesh.unv L/2 L/2 L/2
DOMAIN_NAME mesh 
GEOMETRY 17 CUBE 2 -L/2 L/2 -L/2 L/2 0 0
GEOMETRY 18 SHRINK 5 bridgedSize 0 0
GEOMETRY 19 SHRINK 4 0 bridgedSize 0
GEOMETRY 20 UNION 18 19
GEOMETRY 21 SUB 17 20
PBC 0 0 0
TIMESTEP 1e-15
ELEMENT_TYPE TRIANGLE1
DOMAIN_GEOMETRY 21
MATERIAL_FILE materials-lj-argon2D.dat
endSection

#crystal section
Section Lattice RealUnits
LET sqrt3 = 1.732050807568877294
BRAVAIS 0 r0 0.0 0.0
BRAVAIS 1 r0/2 r0/2*sqrt3 0.0
ATOMTYPE Ar 39.95e-3 0
NBATOM 1
ATOM Ar 0.0 0.0 0.0
endSection