Adjust PME LJ solver test input coefficient

The previous value caused one of the unit tests to fail predictably
on ARM_NEON SIMD. Coefficient was so low that it caused a specific
grid value to hover at the GMX_FLOAT_MIN threshold, which is used
to allow using same test reference data for single/double precision.

Ref #2234

Change-Id: Ia1aa51ead263e82487585abb167c4d080fd813ac

diff --git a/src/gromacs/ewald/tests/pmesolvetest.cpp b/src/gromacs/ewald/tests/pmesolvetest.cpp
index d45195d4887e78a171b9935881756d779f7846dc..c5c3b8ea1d2ae5175e49b8cf8dcda05c0b6cdc54 100644 (file)
--- a/src/gromacs/ewald/tests/pmesolvetest.cpp
+++ b/src/gromacs/ewald/tests/pmesolvetest.cpp
@@ -305,9 +305,11 @@ INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c
                                                                                c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
                                                                                    ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 
-//! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver
+//! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
+//! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
+//! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
-                                                                                c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(0.3),
+                                                                                c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
                                                                                     ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 
 //! A few more instances to check that different epsilon_r actually affects results of all solvers

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml
index 6cd911f1ae6427a8cb74f7f71cf2b00e146f9ea9..97e11767a7c3c228884ec46a813f3e30bbe3fced 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml
@@ -2,16 +2,24 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 0 0 re">-0.0032243074812554435</Real>
-    <Real Name="Cell 0 0 0 im">-0.0061722455741210361</Real>
+    <Real Name="Cell 0 0 0 re">-1.5498022019739996</Real>
+    <Real Name="Cell 0 0 0 im">-2.9667641307498531</Real>
+    <Real Name="Cell 3 1 2 re">-0.01941158897436121</Real>
+    <Real Name="Cell 3 1 2 im">-0.25558591442507311</Real>
+    <Real Name="Cell 3 5 7 re">1.7720564655953271e-14</Real>
+    <Real Name="Cell 3 5 7 im">-2.9534273990373024e-20</Real>
+    <Real Name="Cell 6 2 4 re">-0.0028355851140043973</Real>
+    <Real Name="Cell 6 2 4 im">-0.00023080344107898613</Real>
+    <Real Name="Cell 7 0 0 re">0.98439186309649662</Real>
+    <Real Name="Cell 7 0 0 im">0.27562971697307287</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-0.026319560176871287</Real>
+  <Real Name="Energy">-16.094465920337093</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.013159780088435644</Real>
-    <Real Name="Cell 1 0">-5.165174788189329e-61</Real>
-    <Real Name="Cell 1 1">0.013159780088435644</Real>
-    <Real Name="Cell 2 0">-1.7561594772433171e-60</Real>
-    <Real Name="Cell 2 1">-1.3773799435171546e-60</Real>
-    <Real Name="Cell 2 2">0.013159780088435644</Real>
+    <Real Name="Cell 0 0">4.8742582912547263</Real>
+    <Real Name="Cell 1 0">-0.57680403129439006</Real>
+    <Real Name="Cell 1 1">7.5948376541956275</Real>
+    <Real Name="Cell 2 0">-1.9611337614092448</Real>
+    <Real Name="Cell 2 1">-1.5381440834517075</Real>
+    <Real Name="Cell 2 2">2.8175429297438925</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml
index 91e51c72f2219db590656eb29188a1ca901ca56d..ac36f2968e1dd79cf421039f48c1af99b2a4066b 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml
@@ -1,14 +1,21 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <NonZeroGridValues Name="ComplexSpaceGrid"></NonZeroGridValues>
-  <Real Name="Energy">-1.947673270478603e-72</Real>
+  <NonZeroGridValues Name="ComplexSpaceGrid">
+    <Real Name="Cell 0 4 0 im">-0.014734386660503283</Real>
+    <Real Name="Cell 0 6 7 re">-1.9260433175085867e-12</Real>
+    <Real Name="Cell 2 5 10 re">-1.413009482353229e-21</Real>
+    <Real Name="Cell 2 5 10 im">-4.1801530129700011e-21</Real>
+    <Real Name="Cell 4 2 7 re">-2.8112014428689828e-10</Real>
+    <Real Name="Cell 4 2 7 im">8.1720970817089197e-10</Real>
+  </NonZeroGridValues>
+  <Real Name="Energy">-0.0022101946504346128</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">9.7383663523930152e-73</Real>
-    <Real Name="Cell 1 0">0</Real>
-    <Real Name="Cell 1 1">-2.9656379577570034e-70</Real>
-    <Real Name="Cell 2 0">0</Real>
-    <Real Name="Cell 2 1">0</Real>
-    <Real Name="Cell 2 2">9.7383663523930152e-73</Real>
+    <Real Name="Cell 0 0">0.0011050803459824404</Real>
+    <Real Name="Cell 1 0">-1.9975569870376849e-08</Real>
+    <Real Name="Cell 1 1">-0.0056561825503867015</Real>
+    <Real Name="Cell 2 0">-1.1885464406244038e-07</Real>
+    <Real Name="Cell 2 1">-1.3974988391173238e-07</Real>
+    <Real Name="Cell 2 2">0.0011042651858169206</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml
index 390185ce850ca36fa7e706fe5f361f815ebc33b1..12d03408ae1515e187d1ead724d8e06a6b56eca3 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml
@@ -2,18 +2,24 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 0 0 re">-0.0032243074812554435</Real>
-    <Real Name="Cell 0 0 0 im">-0.0061722455741210361</Real>
-    <Real Name="Cell 7 0 0 re">7.6130413375662804e-07</Real>
-    <Real Name="Cell 7 0 0 im">2.1316515382167483e-07</Real>
+    <Real Name="Cell 0 0 0 re">-1.5498022019739996</Real>
+    <Real Name="Cell 0 0 0 im">-2.9667641307498531</Real>
+    <Real Name="Cell 3 1 2 re">-0.060375832961279227</Real>
+    <Real Name="Cell 3 1 2 im">-0.79494844533157683</Real>
+    <Real Name="Cell 3 5 7 re">7.6208799660687442e-13</Real>
+    <Real Name="Cell 3 5 7 im">-1.2701466422516263e-18</Real>
+    <Real Name="Cell 6 2 4 re">-0.010822157027959465</Real>
+    <Real Name="Cell 6 2 4 im">-0.00088087325244235457</Real>
+    <Real Name="Cell 7 0 0 re">1.642150584269557</Real>
+    <Real Name="Cell 7 0 0 im">0.45980215576509176</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-0.02632058641484105</Real>
+  <Real Name="Energy">-21.508655755976211</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.013152471049737076</Real>
-    <Real Name="Cell 1 0">-1.6065234568866201e-60</Real>
-    <Real Name="Cell 1 1">0.013160293207420525</Real>
-    <Real Name="Cell 2 0">-5.4621799066245241e-60</Real>
-    <Real Name="Cell 2 1">-4.2840625516976533e-60</Real>
-    <Real Name="Cell 2 2">0.013160293207420525</Real>
+    <Real Name="Cell 0 0">8.1769429198299068</Real>
+    <Real Name="Cell 1 0">-1.4219812694541607</Real>
+    <Real Name="Cell 1 1">9.3048524361756808</Real>
+    <Real Name="Cell 2 0">-4.834736451754865</Real>
+    <Real Name="Cell 2 1">-4.9282166403949645</Real>
+    <Real Name="Cell 2 2">-6.0016091693463043</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml
index f1b61dd951b755ffefcd7e46eab5963cb6f2827b..7d7c01525c06d9c94c8d87df078bed4270a6b860 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml
@@ -1,14 +1,21 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <NonZeroGridValues Name="ComplexSpaceGrid"></NonZeroGridValues>
-  <Real Name="Energy">-4.3985657072804985e-43</Real>
+  <NonZeroGridValues Name="ComplexSpaceGrid">
+    <Real Name="Cell 0 4 0 im">-0.10980031377406475</Real>
+    <Real Name="Cell 0 6 7 re">-1.104282829889803e-10</Real>
+    <Real Name="Cell 2 5 10 re">-3.9568265111014019e-20</Real>
+    <Real Name="Cell 2 5 10 im">-1.1705611652820699e-19</Real>
+    <Real Name="Cell 4 2 7 re">-2.8544874197050347e-09</Real>
+    <Real Name="Cell 4 2 7 im">8.2979284076276372e-09</Real>
+  </NonZeroGridValues>
+  <Real Name="Energy">-0.016470419312996247</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">2.1992828536402492e-43</Real>
-    <Real Name="Cell 1 0">0</Real>
-    <Real Name="Cell 1 1">-3.7761403572058291e-41</Real>
-    <Real Name="Cell 2 0">0</Real>
-    <Real Name="Cell 2 1">0</Real>
-    <Real Name="Cell 2 2">2.1992828536402492e-43</Real>
+    <Real Name="Cell 0 0">0.0082350372497414174</Real>
+    <Real Name="Cell 1 0">-2.0283147278850997e-07</Real>
+    <Real Name="Cell 1 1">-0.022453844836226242</Real>
+    <Real Name="Cell 2 0">-1.206847296948174e-06</Real>
+    <Real Name="Cell 2 1">-1.419058922419327e-06</Real>
+    <Real Name="Cell 2 2">0.0082267526649127572</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml
index 44c5d4fbf60191c9e68a29f63cc1758456164f55..505d406a2bf65f057364271a2dd4308c696e0a1e 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml
@@ -2,18 +2,24 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 0 0 re">-0.00050094915954292444</Real>
-    <Real Name="Cell 0 0 0 im">-0.00095895979239689257</Real>
-    <Real Name="Cell 3 1 2 re">-2.1599352313386163e-17</Real>
-    <Real Name="Cell 3 1 2 im">-2.8439146425867423e-16</Real>
+    <Real Name="Cell 0 0 0 re">-0.24078724347789371</Real>
+    <Real Name="Cell 0 0 0 im">-0.46093556725010454</Real>
+    <Real Name="Cell 3 1 2 re">-0.033844124579137755</Real>
+    <Real Name="Cell 3 1 2 im">-0.44561429463090468</Real>
+    <Real Name="Cell 3 5 7 re">0.00013337714155882522</Real>
+    <Real Name="Cell 3 5 7 im">-2.222952326481159e-10</Real>
+    <Real Name="Cell 6 2 4 re">-1.4748639396178393</Real>
+    <Real Name="Cell 6 2 4 im">-0.12004706566765375</Real>
+    <Real Name="Cell 7 0 0 re">0.072971802679737227</Real>
+    <Real Name="Cell 7 0 0 im">0.020432104402369752</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-0.0040891762422784351</Real>
+  <Real Name="Energy">-50.292058479806066</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.0020445881210921345</Real>
-    <Real Name="Cell 1 0">-2.6795203304867056e-14</Real>
-    <Real Name="Cell 1 1">0.0020445881211239685</Real>
-    <Real Name="Cell 2 0">-1.098163039749412e-16</Real>
-    <Real Name="Cell 2 1">-6.2497085016678689e-17</Real>
-    <Real Name="Cell 2 2">0.0020445881211392175</Real>
+    <Real Name="Cell 0 0">-53.039180547663896</Real>
+    <Real Name="Cell 1 0">-44.367827409532083</Real>
+    <Real Name="Cell 1 1">-0.10395647320044596</Real>
+    <Real Name="Cell 2 0">-0.11740041231477359</Real>
+    <Real Name="Cell 2 1">-0.10348396692396387</Real>
+    <Real Name="Cell 2 2">25.127119580840922</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml
index ab9802245a325ae2835de74b9d11e380cb30c628..80ff5b4feb1cdeddceb9dd8e953343a667508d33 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml
@@ -2,16 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 4 2 7 re">-2.4230251056816728e-36</Real>
-    <Real Name="Cell 4 2 7 im">7.0436775156320539e-36</Real>
+    <Real Name="Cell 0 4 0 im">-0.0057362984570354389</Real>
+    <Real Name="Cell 0 6 7 re">-0.0069394141749721059</Real>
+    <Real Name="Cell 2 5 10 re">-0.10030703953351935</Real>
+    <Real Name="Cell 2 5 10 im">-0.2967416558520477</Real>
+    <Real Name="Cell 4 2 7 re">-0.98747845589181826</Real>
+    <Real Name="Cell 4 2 7 im">2.870576858913505</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-3.1508792663404843e-34</Real>
+  <Real Name="Energy">-131.95802432517937</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">-1.1273079188143722e-32</Real>
-    <Real Name="Cell 1 0">-9.7578492587057644e-33</Real>
-    <Real Name="Cell 1 1">-8.1723275488460565e-33</Real>
-    <Real Name="Cell 2 0">-6.5985455177412012e-33</Real>
-    <Real Name="Cell 2 1">-5.6329048412902129e-33</Real>
-    <Real Name="Cell 2 2">-3.651592456698565e-33</Real>
+    <Real Name="Cell 0 0">-37.20016196088654</Real>
+    <Real Name="Cell 1 0">-90.173425803606264</Real>
+    <Real Name="Cell 1 1">-20.045771494967298</Real>
+    <Real Name="Cell 2 0">-60.362280008302307</Real>
+    <Real Name="Cell 2 1">-55.408444753903993</Real>
+    <Real Name="Cell 2 2">29.593848348790942</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml
index 00531bb20bd07704479c44d34a2798bb28b01adb..10f8462b0e6840d5d95341e0b8fa25fa78f2f4d9 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml
@@ -2,22 +2,24 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 0 0 re">-0.00050094915954292444</Real>
-    <Real Name="Cell 0 0 0 im">-0.00095895979239689257</Real>
-    <Real Name="Cell 3 1 2 re">-6.7180429642686536e-17</Real>
-    <Real Name="Cell 3 1 2 im">-8.8454229915819465e-16</Real>
-    <Real Name="Cell 6 2 4 re">-4.0219318277835495e-30</Real>
-    <Real Name="Cell 6 2 4 im">-3.2736654634451577e-31</Real>
-    <Real Name="Cell 7 0 0 re">5.2771744681693101e-09</Real>
-    <Real Name="Cell 7 0 0 im">1.4776088259238779e-09</Real>
+    <Real Name="Cell 0 0 0 re">-0.24078724347789371</Real>
+    <Real Name="Cell 0 0 0 im">-0.46093556725010454</Real>
+    <Real Name="Cell 3 1 2 re">-0.10526532449299339</Real>
+    <Real Name="Cell 3 1 2 im">-1.3859934008147894</Real>
+    <Real Name="Cell 3 5 7 re">0.0020302261986413928</Real>
+    <Real Name="Cell 3 5 7 im">-3.3837102810922127e-09</Real>
+    <Real Name="Cell 6 2 4 re">-6.6640634797260141</Real>
+    <Real Name="Cell 6 2 4 im">-0.54242377528829877</Real>
+    <Real Name="Cell 7 0 0 re">0.23325414914067172</Real>
+    <Real Name="Cell 7 0 0 im">0.065311160647145622</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-0.0040891833559143697</Real>
+  <Real Name="Energy">-215.20970930906984</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.002044522620163693</Real>
-    <Real Name="Cell 1 0">-8.3341076355721297e-14</Real>
-    <Real Name="Cell 1 1">0.0020445916779097549</Real>
-    <Real Name="Cell 2 0">1.9811620023306347e-08</Real>
-    <Real Name="Cell 2 1">-1.9438457977681831e-16</Real>
-    <Real Name="Cell 2 2">0.0020445859942955147</Real>
+    <Real Name="Cell 0 0">8.3297521257045215</Real>
+    <Real Name="Cell 1 0">102.94721396484063</Real>
+    <Real Name="Cell 1 1">-15.233403449790623</Real>
+    <Real Name="Cell 2 0">80.797987021631059</Real>
+    <Real Name="Cell 2 1">-91.960023311736748</Real>
+    <Real Name="Cell 2 2">37.691308119304068</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml
index fabd54dab8bbc3f724105f6bfcc7fb7d9b2c0c4e..859b3410f814c3be331bb08e7a2ddb5880e9c7a5 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml
@@ -2,18 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">-5.0080644372294188e-32</Real>
-    <Real Name="Cell 0 6 7 re">-1.0989740423361005e-25</Real>
-    <Real Name="Cell 4 2 7 re">-2.4603340679631761e-35</Real>
-    <Real Name="Cell 4 2 7 im">7.152133799530054e-35</Real>
+    <Real Name="Cell 0 4 0 im">-0.029904417511235334</Real>
+    <Real Name="Cell 0 6 7 re">-0.27370127182526427</Real>
+    <Real Name="Cell 2 5 10 re">-0.6991498586593593</Real>
+    <Real Name="Cell 2 5 10 im">-2.06831831257441</Real>
+    <Real Name="Cell 4 2 7 re">-10.026833319693612</Real>
+    <Real Name="Cell 4 2 7 im">29.147770793339333</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">-3.9563065547185542e-25</Real>
+  <Real Name="Energy">-1329.4143993872051</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">1.9781521166964556e-25</Real>
-    <Real Name="Cell 1 0">-9.9080974872891094e-32</Real>
-    <Real Name="Cell 1 1">-2.4345081597770461e-24</Real>
-    <Real Name="Cell 2 0">-6.7001478021157686e-32</Real>
-    <Real Name="Cell 2 1">6.6239601982153926e-24</Real>
-    <Real Name="Cell 2 2">-1.6470674587189056e-23</Real>
+    <Real Name="Cell 0 0">-381.37902032167398</Real>
+    <Real Name="Cell 1 0">-881.13528084607606</Real>
+    <Real Name="Cell 1 1">-107.89864126422562</Real>
+    <Real Name="Cell 2 0">-614.45788958812147</Real>
+    <Real Name="Cell 2 1">-490.1935785693114</Real>
+    <Real Name="Cell 2 2">278.73579683973628</Real>
   </Matrix>
 </ReferenceData>