62 lines
2.2 KiB
Plaintext
62 lines
2.2 KiB
Plaintext
# This test evaluates Hardy fields for a small block of LJ material
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# that's undergoing translation in the x-direction through the
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# periodic boundary.
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echo both
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log log.flying_cube
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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 (${lattice_constant}*$c)
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variable V equal $L*$L*$L
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print "Volume : $V"
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variable s equal 10
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variable dt equal 0.1
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variable v equal 0.1
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variable m equal 39.95
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# create system
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lattice fcc ${lattice_constant} origin 0.01 0.01 0.01
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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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# boundary p s s
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create_box 1 box
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create_atoms 1 region box
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mass 1 $m
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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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# define region
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neighbor 1.0 bin
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neigh_modify delay 0 every 200 check no
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# neigh_modify delay 0 every $n
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reset_timestep 0
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thermo $s
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compute_modify thermo_temp extra/dof 0
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thermo_style custom step temp pxx pyy pzz etotal lx ly lz
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timestep ${dt}
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min_modify line quadratic
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minimize 0. 0. 1000 1000
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reset_timestep 0
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variable xLO equal xlo
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variable xHI equal xhi
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variable yLO equal ylo
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variable yHI equal yhi
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variable zLO equal zlo
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variable zHI equal zhi
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# region BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box
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region BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box
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fix ATC all atc field
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fix_modify ATC mesh create 1 1 1 box p p p
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fix_modify ATC fields add stress velocity displacement
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fix_modify ATC fields add temperature kinetic_temperature
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fix_modify ATC fields add internal_energy energy
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fix_modify ATC output flying_cubeFE $s text binary tensor_components
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# fix_modify ATC atomic_output flying_cubeMD $m text binary tensor_components
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dump dumpfc all atom $s flying_cube.dmp
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velocity all set $v 0.0 0.0 units box
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fix NVE all nve
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run 3500
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variable c equal 48.88821291*48.88821291/(3.*0.0019872067)
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variable T equal $m*$v*$v*$c
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print "kinetic temperature: $T"
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