src/gromacs/ewald/tests/refdata/PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <NonZeroGridValues Name="ComplexSpaceGrid">
   5     <Real Name="Cell 0 4 0 im">-0.0057362984570354389</Real>
   6     <Real Name="Cell 0 6 7 re">-0.0069394141749721059</Real>
   7     <Real Name="Cell 2 5 10 re">-0.10030703953351935</Real>
   8     <Real Name="Cell 2 5 10 im">-0.2967416558520477</Real>
   9     <Real Name="Cell 4 2 7 re">-0.98747845589181826</Real>
  10     <Real Name="Cell 4 2 7 im">2.870576858913505</Real>
  11   </NonZeroGridValues>
  12   <Real Name="Energy">-131.95802432517937</Real>
  13   <Matrix Name="Virial">
  14     <Real Name="Cell 0 0">-37.20016196088654</Real>
  15     <Real Name="Cell 1 0">-90.173425803606264</Real>
  16     <Real Name="Cell 1 1">-20.045771494967298</Real>
  17     <Real Name="Cell 2 0">-60.362280008302307</Real>
  18     <Real Name="Cell 2 1">-55.408444753903993</Real>
  19     <Real Name="Cell 2 2">29.593848348790942</Real>
  20   </Matrix>
  21 </ReferenceData>