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