666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
55 lines
2.0 KiB
Plaintext
55 lines
2.0 KiB
Plaintext
# This test compares Hardy and Cauchy-Born metrics of energy density and stress
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# for an Ar system subjected to uniaxial strain deformation.
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echo both
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units real
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atom_style atomic
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# create domain
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lattice fcc 4.08 origin 0.25 0.25 0.25
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region BOX block -8 8 -2 2 -2 2
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boundary f p p
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create_box 1 BOX
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# create atoms
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region MD block -7 7 -2 2 -2 2
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create_atoms 1 region MD
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#pair_style eam
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#pair_coeff * * Au_u3.eam
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#pair_style lj/cut/smooth 5.456108274435118
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pair_style lj/smooth/linear 5.456108274435118
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pair_coeff * * 0.7242785984051078 2.598146797350056
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mass * 196.97
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# specify interal/ghost atoms
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region FREE block -6 6 -2 2 -2 2
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group internal region FREE
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# specify inter-atomic potential
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# specify neighbor/re-neighboring parameters
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neighbor 0.3 bin
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neigh_modify every 10 delay 0 check no
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# setup thermal output
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thermo 10
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thermo_style custom step pe ke press lx ly lz
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# ID group atc PhysicsType ParameterFile
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fix PP1 internal atc field Au_CauchyBorn_linear.mat
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fix_modify PP1 mesh create 8 1 1 BOX f p p
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fix_modify PP1 fields add displacement
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fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress
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fix_modify PP1 gradients add displacement
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fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
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# ID group atc PhysicsType ParameterFile
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fix PP2 internal atc field Au_CauchyBorn.mat
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fix_modify PP2 mesh create 8 1 1 BOX f p p
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fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy
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fix_modify PP2 set reference_potential_energy
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timestep 0.0
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fix_modify PP1 output cb_unistrain_linearFE 1 text tensor_components binary
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fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components
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log cb_unistrain_linear.log
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variable step equal 0
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thermo_style custom step v_step pe ke press lx ly lz
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run 1
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variable step equal ${step}+1
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displace_atoms all ramp x -0.1 0.1 x -100 100
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run 1
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variable step equal ${step}+1
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displace_atoms all ramp x -0.1 0.1 x -100 100
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run 1
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