a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
38 lines
1.1 KiB
Plaintext
38 lines
1.1 KiB
Plaintext
# This is a test for reading an atomic reference configuration
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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 4
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variable L equal (${lattice_constant}*$c)
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# create system
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lattice fcc ${lattice_constant}
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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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# the stretched configuration of the atoms
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read_data read_xref_1.init
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mass 1 39.95
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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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# define region
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neighbor 1.0 bin
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neigh_modify delay 1000000
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thermo 1
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thermo_style custom step vol etotal
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timestep 0
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fix ATC all atc field Ar_CauchyBorn.mat
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# the original configuration of the atoms
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fix_modify ATC reset_atomic_reference_positions read_xref_0.data
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# "box" is the original box
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fix_modify ATC mesh create 1 1 1 box f f f
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fix_modify ATC fields none
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fix_modify ATC fields add mass_density
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fix_modify ATC output read_xrefFE 1 text
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fix_modify ATC output index step
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variable u1 atom x-f_ATC[1]
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variable u2 atom y-f_ATC[2]
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variable u3 atom z-f_ATC[3]
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variable rho atom mass*f_ATC[4]
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dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho
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run 1
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