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lammps/examples/USER/atc/elastic/in.eam_energy
b22a8a7b61a5lammm-master

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in.eam_energy
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echo both
units metal
atom_style atomic
atom_modify map hash
boundary p p p
variable l equal 3
variable l2 equal 0.5*$l
variable L equal 10
variable L2 equal 0.5*$L
variable h equal $L
lattice fcc 4.08 origin 0.25 0.25 0.25
region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2}
create_box 1 BOX
create_atoms 1 region BOX
pair_style eam
pair_coeff * * Au_u3.eam
mass * 196.97
### NOTE change to CB -linear
fix PP all atc field Au_elastic.mat
fix_modify PP mesh create 1 $h 1 BOX p f p
fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy
fix_modify PP gradients add displacement
fix_modify PP set reference_potential_energy
fix_modify PP output counter step
fix_modify PP output eam_energyPP 1 text
fix ATC all atc elastic Au_elastic.mat
fix_modify ATC mesh create 1 $h 1 BOX p f p
fix_modify ATC internal_quadrature off
fix_modify ATC control momentum none
#fix_modify ATC consistent_fe_initialization on
fix_modify ATC output counter step
fix_modify ATC output eam_energyFE 1 text binary
fix_modify ATC material all Au_cubic
dump CONFIG all custom 1 eam_energy.dmp id type x y z
thermo 1
timestep 0 # 1.e-20 # 0
variable e0 equal pe
variable L0 equal ly
run 0
variable pe equal pe-${e0}
variable dL equal ly-${L0}
variable strain equal v_dL/${L0}
variable x equal y[1]
variable x2 equal y[2]
variable v equal vy[1]
thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain
thermo_modify format 2 %15.8g
###############################################################################
log eam_energy.log
run 1
velocity all set 0 0.1 0 units box
fix_modify ATC fix velocity y all 0.1
run 1
velocity all set 0 0.2 0 units box
fix_modify ATC fix velocity y all 0.2
run 1
velocity all set 0 0.3 0 units box
fix_modify ATC fix velocity y all 0.3
run 1
change_box all y scale 1.01 remap
fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0
run 1
change_box all y scale 1.01 remap
fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0
run 1
change_box all y scale 1.01 remap
fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0
run 1
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