b22a8a7b61
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
50 lines
1.6 KiB
Plaintext
50 lines
1.6 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 volumetric stretching.
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echo both
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units real
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atom_style atomic
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variable lattice_constant equal 5.256227487
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variable c equal 6
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variable L equal $c*${lattice_constant}
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#variable d equal 0.01
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variable d equal 0.005
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variable s equal 1.005
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variable V0 equal ($c*${lattice_constant})^3
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# create system
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lattice fcc ${lattice_constant} origin 0.25 0.25 0.25
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region box block 0 $c 0 $c 0 $c
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boundary p p p
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create_box 1 box
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create_atoms 1 box
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mass 1 39.95
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group all region box
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pair_style lj/cut 13.5
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pair_coeff 1 1 0.238 3.405
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# ID group atc PhysicsType ParameterFile
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fix AtC all atc field Ar_CauchyBorn.mat
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fix_modify AtC mesh create $c $c $c box p p p
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fix_modify AtC fields none
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fix_modify AtC fields add displacement
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fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
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fix_modify AtC gradients add displacement
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fix_modify AtC set reference_potential_energy 0.
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fix_modify AtC output cb_volumetricFE 1 full_text tensor_components
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log cb_volumetric.log
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thermo 100
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variable gamma equal 0.0
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variable step equal 0
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thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe
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timestep 0.0
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min_modify line quadratic
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timestep 0.0
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variable i loop 4
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label loop_i
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print ">>> step $i"
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minimize 1.e-20 1.e-20 1000 1000
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run 1
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variable step equal ${step}+1
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change_box all x scale $s y scale $s z scale $s remap
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variable gamma equal lx/$L-1.0
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next i
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jump in.cb_volumetric loop_i
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