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Viewing changes to examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve
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pair_style      eff/cut 100.0
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pair_coeff      * *
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communicate     single vel yes
 
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comm_modify     vel yes
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compute         effTemp all temp/eff
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# Minimization
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min_style       cg
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dump            1 all xyz 500 ${sname}.min.xyz
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dump            2 all custom 500 ${sname}.min.lammpstrj id type x y z spin eradius fx fy fz erforce
 
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compute         1 all property/atom spin eradius erforce
 
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dump            2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
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min_modify      line quadratic
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minimize        0.0 1.0e-5 10000 100000
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fix             1 all nve/eff
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dump            1 all xyz 1000 ${sname}.nve.xyz
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dump            2 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius fx fy fz erforce
 
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dump            2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
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#restart                1000 ${sname}.nve.restart1 ${sname}.nve.restart2
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run             200000