Section MultiScale RealUnits

UNITCODE RealUnits
DIMENSION 1

INCLUDE geometries.config Geometries

COM DISTRIBUTED
#PROCESSORS md 1
#PROCESSORS fe-left 1
#PROCESSORS fe-right 1

LET stiff=36*1.58740105196819947475*(1.6567944e-21/6.94769e-21)/1.1/1.1
LET density=r0
LET DLS=2.0*(L-boundarySize)
LET initT=20
LET dampCoeff=1000

#MD model configuration
MD_CODE MD1D md
#FE model configuration for left side
ELAST_CODE MECA1D fe-left
#FE model configuration for right side
ELAST_CODE MECA1D fe-right

FILTER mdGeom GEOM INPUT md GEOMETRY mdGeom
FILTER mdTemperatureGeom GEOM INPUT md GEOMETRY mdGeomBoundaryExcluded
#FILTER mdImpulseGeom GEOM INPUT md GEOMETRY mdImpulseGeom

#stimulator to intitalize 100k temperature in the middle of MD region
STIMULATION thermo-filter THERMOSTAT_FILTERING INPUT mdTemperatureGeom VELOCITYBASED TEMPERATURE 2.0*initT \
 	       		  SCALING_STRENGTH 1 DOMAIN_LENGTH DLS \
 			  STIFFNESS stiff MAX_LAMBDA 5.0*r0 \
 			  NB_FREQUENCY_MODES 161 MODESPACING 1 SEED 32 ONESHOT 0

#STIMULATION impulseMD IMPULSE INPUT md LWAVE 200*r0 INTENSITY 1 ONESHOT 1

FILTER mdInterfaceBoundary GEOM INPUT md GEOMETRY total_boundary
FILTER feleftInterfaceBoundary GEOM INPUT fe-left GEOMETRY total_boundary
FILTER ferightInterfaceBoundary GEOM INPUT fe-right GEOMETRY total_boundary

STIMULATION razmd RAZ INPUT mdInterfaceBoundary FIELD displacement FIELD velocity FIELD force START 1003
STIMULATION razfeleft RAZ INPUT feleftInterfaceBoundary FIELD displacement FIELD velocity FIELD force START 1003
STIMULATION razferight RAZ INPUT ferightInterfaceBoundary FIELD displacement FIELD velocity FIELD force START 1003

# FILTER feleftsubpart  GEOM INPUT fe-left  GEOMETRY SZ-left
# FILTER ferightsubpart GEOM INPUT fe-right GEOMETRY SZ-right

# STIMULATION razleft  RAZ INPUT feleftsubpart  FIELD displacement FIELD velocity FIELD force END 10000
# STIMULATION razright RAZ INPUT ferightsubpart FIELD displacement FIELD velocity FIELD force END 10000

# least square coupling
COUPLING_CODE left-coupling md fe-left THERMALFILTER MECHANICAL_BOUNDARY BZboundary-left MECHANICAL_GEOM BZ-left \  
	      		       	       INTERFACE_GEOM BZ-leftinterface BLOCK_GEOM BZ-leftblock \
	      	 	 	       GRID_DIVISION 2 2 GRID_DIVISIONZ 2 \
				       START 0 BLOCK_PARAMS LSFDRZone

#COUPLING_CODE right-coupling md fe-right THERMALFILTER MECHANICAL_BOUNDARY BZboundary-right MECHANICAL_GEOM BZ-right \
#	      	 	  		GRID_DIVISION 2 2 GRID_DIVISIONZ 2 \
#					START 1003 BLOCK_PARAMS LSFDRZone
#BLOCK_PARAMS LSFilterZone-right

FILTER temp GEOM INPUT md GEOMETRY BZ-left  
COMPUTE ekinBZ EKIN INPUT temp
COMPUTE epotBZ EPOT INPUT temp
DUMPER thermo-bz TEXT INPUT ekinBZ ADD_COMPUTE epotBZ



FILTER fe-leftWoutBZGeom GEOM INPUT fe-left GEOMETRY fe-leftWoutBZGeom
COMPUTE ekinmd EKIN INPUT mdTemperatureGeom
COMPUTE epotmd EPOT INPUT mdTemperatureGeom
DUMPER thermo TEXT INPUT ekinmd ADD_COMPUTE epotmd


DUMPER md PARAVIEW INPUT md DISP VEL FORCE FREQ 100
DUMPER fel PARAVIEW INPUT fe-left DISP VEL FORCE FREQ 100
DUMPER fer PARAVIEW INPUT fe-right DISP VEL FORCE FREQ 100
endSection

################################################################
#MD section
################################################################
Section MD1D:md RealUnits
DOMAIN_GEOMETRY mdGeom
ELASTIC
RCUT rcut
R0 r0
MASS 39.95
TIMESTEP 1
EPSILON 1.6567944e-21/6.94769e-21
SIGMA 1.1
SHIFT r0/10
endSection

################################################################
#FE section left
################################################################
Section MECA1D:fe-left RealUnits
ELASTIC
ELEM_SIZE sizeFE*r0
MASS 39.95
R0 r0
RCUT rcut
EPSILON 1.6567944e-21/6.94769e-21
SIGMA 1.1
TIMESTEP 1
CONDUCTIVITY 0.02849643140563710967
CAPACITY 4.98770199362e-05
THERMAL
DOMAIN_GEOMETRY fe-leftGeom
endSection

################################################################
#FE section right
################################################################
Section MECA1D:fe-right RealUnits
ELASTIC
ELEM_SIZE sizeFE*r0
MASS 39.95
R0 r0
RCUT rcut
EPSILON 1.6567944e-21/6.94769e-21
SIGMA 1.1
TIMESTEP 1
CONDUCTIVITY 0.02849643140563710967
CAPACITY 4.98770199362e-05
#THERMAL
DOMAIN_GEOMETRY fe-rightGeom
endSection

################################################################
#Coupling LeastSquare with filtering
################################################################
Section LSFZone RealUnits

FILTERING 
FILTER_SIZE 40*r0 
FILTER_NPOINT 1000 
DENSITY r0 
FUNCTION highpass 
RCUT 40*r0 
CUTOFF_WAVELENGTH 20*r0
REPLICA 0
endSection

################################################################
#Coupling LeastSquare with damping
################################################################
Section LSFDZone RealUnits

GLE_DAMPING 
FILTER_SIZE 40*r0 
FILTER_NPOINT 1000 
DENSITY r0 
FUNCTION highpass
RCUT 40*r0 
CUTOFF_WAVELENGTH 20*r0
DAMP dampCoeff
endSection

################################################################
#Coupling LeastSquare with damping and restitution
################################################################
Section LSFDRZone RealUnits

GLE_DAMPING
GLE_RESTITUTION
FILTER_SIZE 40*r0 
FILTER_NPOINT 1000 
DENSITY r0
FUNCTION highpass
RCUT 40*r0 
CUTOFF_WAVELENGTH 20*r0
DAMP dampCoeff
STIFFNESS stiff
MAX_LAMBDA 4*r0
NB_MODES 61
LATTICE_TYPE mono_atom_1d
ATOM_MASS 39.95
TEMP initT
SEED 32

endSection