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lammps/examples/USER/atc/hardy/in.eam_kernel_convergence
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in.eam_kernel_convergence
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echo both
log eam_kernel_convergence.log
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify sort 0 1
# create system
variable a equal 4.08
lattice fcc $a
region SYSTEM block -6 6 -6 6 -6 6
create_box 1 SYSTEM
create_atoms 1 region SYSTEM
mass 1 196.97
group internal region SYSTEM
# n-th shell at sqrt(n/2) * a for FCC
# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5
# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
#pair_style lj/cut/smooth 5.456108274435118
#pair_coeff * * 0.7242785984051078 2.598146797350056
pair_style eam
pair_coeff * * ../../../../potentials/Au_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
neigh_modify delay 1000000
thermo 10
thermo_style custom step ke pe pxx pyy pzz pxy
timestep 0.0
reset_timestep 0
velocity all set 0.0 0.0 0.0 sum no units box
fix ATC internal atc hardy
fix_modify ATC fem create mesh 1 1 1 SYSTEM p p p
#fix_modify ATC fem create mesh 2 2 2 SYSTEM p p p
#fix_modify ATC fem create mesh 4 4 4 SYSTEM p p p
fix_modify ATC transfer fields none
fix_modify ATC transfer fields add density stress number_density
fix_modify ATC transfer set reference_potential_energy
fix_modify ATC transfer output eam_kernel_convergenceFE 1 text tensor_components
fix_modify ATC transfer atomic_output eam_kernel_convergenceMD 1 tensor_components
fix_modify ATC transfer on_the_fly kernel on
fix_modify ATC transfer on_the_fly bond on
# relative to a
variable d equal 0.1
variable n equal 60
variable i loop $n
label loop_i
variable R equal $i*$d
variable Ra equal $R*$a
#fix_modify ATC transfer kernel step ${Ra}
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
fix_modify ATC transfer kernel quartic_sphere ${Ra}
#fix_modify ATC transfer kernel cell ${Ra}
# initial (1)
run 1
# increment (2)
next i
jump in.eam_kernel_convergence loop_i
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