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coupled-crystal.config
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coupled-crystal.config
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#section la plus generale
Section MultiScale AtomsUnits
DIMENSION 3
UNITCODE MetalUnits
LET A = 3.620390310181612
LET rcut = 5.50678999999999962967
LET L = A*32
LET LZ = A*32
LET R = LZ/2
LET LFE = A*64
LET B = rcut*1.5
#atomic domain
GEOMETRY 1 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ-B 0 0 0 0
#boundary zone for MD
GEOMETRY 3 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ-B -LZ+A/50 0 0 0
#geometry of the plane to be pressed against
GEOMETRY 4 CUBE 3 -L/2 L/2 -L/2 L/2 A 2*rcut+A 0 0 0
#md domain without the bridging zone
GEOMETRY 6 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ+R 0 0 0 0
#md top boundary
GEOMETRY 7 CUBE 3 -L/2 L/2 -L/2 L/2 -rcut 0 0 0 0
#FE domain
GEOMETRY 10 CUBE 3 -L/2 L/2 -L/2 L/2 -LFE-LZ+R -LZ+R 0 0 0
#bottom boundary of FE
GEOMETRY 11 CUBE 3 -L/2 L/2 -L/2 L/2 -LFE-LZ+R -LFE-LZ+R+A 0 0 0
#top boundary of FE
GEOMETRY 12 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ+R-A/2 -LZ+R+A/2 0 0 0
#entry of BZ for nodes
GEOMETRY 13 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ-A/2 -LZ+A/2 0 0 0
#FE zone without BZ
GEOMETRY 14 CUBE 3 -L/2 L/2 -L/2 L/2 -LFE-LZ+R -LZ 0 0 0
#coupling geometry
GEOMETRY 20 CUBE 3 -L/2 L/2 -L/2 L/2 -LZ -LZ+R 0 0 0
COM DISTRIBUTED
LET NPROC = $NSLOTS
PROCESSORS 0 NPROC-1
PROCESSORS 1 1
MD_CODE LAMMPS md
ELAST_CODE SIMULPACK fe
COUPLING_CODE 0 1 BELYTSCHKOPAR GEOMETRY 20 BOUNDARY 3 GRID_DIVISIONX 10 GRID_DIVISIONY 10 GRID_DIVISIONZ 5
endSection
Section Lammps:md AtomsUnits
DOMAIN_NAME md
LAMMPS_FILE in.eam.cu
DOMAIN_GEOMETRY 1
endSection
Section SimulPack:fe AtomsUnits
DOMAIN_NAME mesh
DOMAIN_GEOMETRY 10
MESH_FILE cube.unv L L L
MATERIAL_FILE materials.dat
PBC 1 1 0
SHIFT -L/2 -L/2 -LFE-LZ+R
TIMESTEP 1
ELEMENT_TYPE TETRA1
endSection

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