666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
61 lines
2.0 KiB
Plaintext
61 lines
2.0 KiB
Plaintext
# This test compares the thermodynamic consistency of the stress, displacement_gradient
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# and internal energy density as calculated with the Hardy/field method.
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#
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# we should see:
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# * H = Grad u exact except at the free boundaries where we get u at CM != node
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# * \Delta W / \Delta F = P converging with smaller load step / dt
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# since W and P are consistent via the balance laws thanks to Hard
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echo both
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units metal
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atom_style atomic
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variable L equal 16
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variable E equal 8
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# create domain
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lattice fcc 3.615 origin 0.25 0.25 0.25
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region mdRegion block 0 $L -3 3 -3 3
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boundary p p p
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create_box 1 mdRegion
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# create atoms
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create_atoms 1 region mdRegion
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mass 1 63.550
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group internal region mdRegion
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# specify inter-atomic potential
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pair_style eam
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pair_coeff * * ../../../../potentials/Cu_u3.eam
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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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neigh_modify delay 10000 check no
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min_modify line quadratic
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minimize 1.e-10 1.e-10 100000 1000000
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc field
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fix_modify AtC mesh create $E 1 1 mdRegion f p p
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fix_modify AtC fields none
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fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
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fix_modify AtC gradients add displacement
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fix_modify AtC set reference_potential_energy
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#fix_modify AtC hardy_reset 1
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# 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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fix_modify AtC output consistencyFE 1 text tensor_components
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# displace atoms
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# NOTE we need to figure out how to output post minimize w/o a "run"
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# or try to interface with "dump"
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# this is fine, no integrator is being used
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timestep 0.0
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# initial before minimization?
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run 1
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# increment
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variable n equal 10
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variable i loop $n
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# NOTE this does not generate KE
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label loop_i
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change_box all x scale 1.001 remap
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minimize 1.e-10 1.e-10 100000 1000000
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velocity all set 0 0 0
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run 1
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next i
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jump in.consistency loop_i
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