666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
52 lines
1.5 KiB
Plaintext
52 lines
1.5 KiB
Plaintext
# This test examines the convergence of the Hardy localization (kernel) function
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# with respect to its range for the calculation of stress.
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echo both
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log eam_kernel_convergence.log
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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# create system
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variable a equal 4.08
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lattice fcc $a
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region SYSTEM block -6 6 -6 6 -6 6
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create_box 1 SYSTEM
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create_atoms 1 region SYSTEM
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mass 1 196.97
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group internal region SYSTEM
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# n-th shell at sqrt(n/2) * a for FCC
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# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5
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# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
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pair_style eam
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pair_coeff * * ../../../../potentials/Au_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 delay 1000000
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thermo 10
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thermo_style custom step ke pe pxx pyy pzz pxy
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timestep 0.0
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reset_timestep 0
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velocity all set 0.0 0.0 0.0 sum no units box
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fix ATC internal atc hardy
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fix_modify ATC mesh create 1 1 1 SYSTEM p p p
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fix_modify ATC fields none
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fix_modify ATC fields add mass_density stress number_density
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##fix_modify ATC set reference_potential_energy
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fix_modify ATC output eam_kernel_convergenceFE 1 text tensor_components
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##fix_modify ATC on_the_fly kernel on ## NOTE HACK REJ 8Jan13 temporary
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##fix_modify ATC on_the_fly bond on
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# relative to a
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variable d equal 0.1
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variable n equal 60
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variable i loop $n
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label loop_i
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variable R equal $i*$d
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variable Ra equal $R*$a
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fix_modify ATC kernel quartic_sphere ${Ra}
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# initial (1)
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run 1
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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