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fixed tutorial 1 solution files
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files/tutorial1/solution/initial.lmp

Lines changed: 8 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -9,35 +9,41 @@ units lj
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dimension 3
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atom_style atomic
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boundary p p p
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# 2) System definition
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region simbox block -20 20 -20 20 -20 20
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create_box 2 simbox
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create_atoms 1 random 1500 34134 simbox overlap 0.3
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create_atoms 2 random 100 12756 simbox overlap 0.3
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# 3) Settings
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mass 1 1.0
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mass 2 5.0
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pair_style lj/cut 4.0
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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thermo 10
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thermo_style custom step etotal press
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# 5) Run
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minimize 1.0e-6 1.0e-6 1000 10000
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stop
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# PART B - MOLECULAR DYNAMICS
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# 4) Visualization
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thermo 50
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thermo_style custom step temp etotal pe ke press
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dump viz all image 100 myimage*.ppm type type &
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dump viz all image 100 myimage-*.ppm type type &
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size 800 800 zoom 1.452 shiny 0.7 fsaa yes &
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view 80 10 box yes 0.025 axes no 0.0 0.0 &
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center s 0.483725 0.510373 0.510373
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dump_modify viz pad 9 boxcolor royalblue &
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backcolor white adiam 1 1.6 adiam 2 4.8
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# 5) Run
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fix mynve all nve
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fix mylgv all langevin 1.0 1.0 0.1 10917
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timestep 0.005
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run 15000
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