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  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2013-11-20 22:41:36 UTC
  • mfrom: (1.2.2)
  • Revision ID: package-import@ubuntu.com-20131120224136-tzx7leh606fqnckm
Tags: 0~20131119.git7162cf0-1
* [e65b919] Imported Upstream version 0~20131119.git7162cf0
* [f7bddd4] Fix some problems, introduced by upstream recently.
* [3616dfc] Use wrap-and-sort script.
* [7e92030] Ignore quilt dir

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tools/msi2lmp/test/reference/h2-h2o-class1.data2
 
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LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 19
 
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5 atoms
 
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3 atom types
 
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3 bonds
 
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2 bond types
 
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1 angles
 
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1 angle types
 
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-2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi
 
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-2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi
 
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5.0000000000000000e-01 1.0500000000000000e+01 zlo zhi
 
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Masses
 
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1 1.00797
 
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2 15.9994
 
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3 1.00797
 
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Pair Coeffs
 
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1 0.038 2.44997
 
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2 0.152073 3.15066
 
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3 0 0
 
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Bond Coeffs
 
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1 398.75 0.7461
 
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2 540.634 0.957
 
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Angle Coeffs
 
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1 50 104.52
 
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Atoms
 
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1 1 1 0.0000000000000000e+00 4.6277675306507575e+00 4.9999986371834391e+00 2.5000000000000000e+00 0 0 0
 
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2 1 1 0.0000000000000000e+00 5.3722298760660010e+00 4.9999986512903849e+00 2.5000000000000000e+00 0 0 0
 
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3 2 2 -8.3399999999999996e-01 4.9248756348400917e+00 4.9248756919813266e+00 7.5000000000000000e+00 0 0 0
 
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4 2 3 4.1699999999999998e-01 3.9757012788791712e+00 5.0994256861724345e+00 7.5000000000000000e+00 0 0 0
 
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5 2 3 4.1699999999999998e-01 5.0994256795639785e+00 3.9757013333724149e+00 7.5000000000000000e+00 0 0 0
 
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Velocities
 
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
 
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
 
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
 
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
 
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
 
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Bonds
 
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1 1 1 2
 
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2 2 3 4
 
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3 2 3 5
 
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Angles
 
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1 1 4 3 5