Updated physical constants to CODATA 2018

Only minor changes, but we should stay current.

Updated reference data and reset some test tolerances.

Change-Id: Ia2d1007f6a62d8483c2b9f11938d8f2763584de5

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml
index cf7ff8666eb4c6812112ed4526eb5ff8871ae9b7..cc8f026ce253c0825f3aa993916b41ba534318eb 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.018817131631578641</Real>
-    <Real Name="Cell 3 1 2 im">0.24775889296163411</Real>
-    <Real Name="Cell 3 5 7 re">-1.119109555041644e-18</Real>
-    <Real Name="Cell 3 5 7 im">1.8651825641876716e-24</Real>
-    <Real Name="Cell 6 2 4 re">0.00014622573978042473</Real>
-    <Real Name="Cell 6 2 4 im">1.1902095179213895e-05</Real>
-    <Real Name="Cell 7 0 0 re">-1.6418289569939666</Real>
-    <Real Name="Cell 7 0 0 im">-0.45971210012946007</Real>
+    <Real Name="Cell 3 1 2 re">0.01881713160520854</Real>
+    <Real Name="Cell 3 1 2 im">0.24775889261442777</Real>
+    <Real Name="Cell 3 5 7 re">-1.1191095534733371e-18</Real>
+    <Real Name="Cell 3 5 7 im">1.8651825615738269e-24</Real>
+    <Real Name="Cell 6 2 4 re">0.0001462257395755057</Real>
+    <Real Name="Cell 6 2 4 im">1.1902095162534439e-05</Real>
+    <Real Name="Cell 7 0 0 re">-1.6418289546931271</Real>
+    <Real Name="Cell 7 0 0 im">-0.45971209948522501</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">4.18620154095722</Real>
+  <Real Name="Energy">4.1862015350907278</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">5.2163287107129568</Real>
-    <Real Name="Cell 1 0">0.71788757122964064</Real>
-    <Real Name="Cell 1 1">-1.5300517107974831</Real>
-    <Real Name="Cell 2 0">2.4408178106438716</Real>
-    <Real Name="Cell 2 1">1.9143668566123748</Real>
-    <Real Name="Cell 2 2">4.4157467245717141</Real>
+    <Real Name="Cell 0 0">5.2163287034028558</Real>
+    <Real Name="Cell 1 0">0.71788757022360161</Real>
+    <Real Name="Cell 1 1">-1.530051708653287</Real>
+    <Real Name="Cell 2 0">2.4408178072233393</Real>
+    <Real Name="Cell 2 1">1.9143668539296044</Real>
+    <Real Name="Cell 2 2">4.4157467183835406</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml
index 461172300da36e16ffba4deafeca9340e38948d4..3388cb52512c8e871c7180467e70ec00440ce15b 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.0073185487574843394</Real>
-    <Real Name="Cell 0 6 7 re">0.0017113607923287439</Real>
-    <Real Name="Cell 2 5 10 re">0.053679757843731919</Real>
-    <Real Name="Cell 2 5 10 im">0.15880261547309443</Real>
-    <Real Name="Cell 4 2 7 re">1.8806856946202906</Real>
-    <Real Name="Cell 4 2 7 im">-5.4671094864454624</Real>
+    <Real Name="Cell 0 4 0 im">0.0073185487472282118</Real>
+    <Real Name="Cell 0 6 7 re">0.0017113607899304631</Real>
+    <Real Name="Cell 2 5 10 re">0.05367975776850574</Real>
+    <Real Name="Cell 2 5 10 im">0.15880261525055034</Real>
+    <Real Name="Cell 4 2 7 re">1.8806856919847199</Real>
+    <Real Name="Cell 4 2 7 im">-5.4671094787839198</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">246.45436864462314</Real>
+  <Real Name="Energy">246.45436829924489</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">192.88102601012326</Real>
-    <Real Name="Cell 1 0">271.42730351185259</Real>
-    <Real Name="Cell 1 1">115.25885143338239</Real>
-    <Real Name="Cell 2 0">183.08288439538768</Real>
-    <Real Name="Cell 2 1">159.24069411835538</Real>
-    <Real Name="Cell 2 2">-16.391759814440562</Real>
+    <Real Name="Cell 0 0">192.88102573982206</Real>
+    <Real Name="Cell 1 0">271.42730313147752</Real>
+    <Real Name="Cell 1 1">115.25885127186</Real>
+    <Real Name="Cell 2 0">183.08288413881749</Real>
+    <Real Name="Cell 2 1">159.24069389519735</Real>
+    <Real Name="Cell 2 2">-16.39175979146933</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml
index 82f4457e2aaf5bc4dd4ebe7884c50a8407e1367d..97c0a785864bc4739fd0c8a8a9d7ae5e5b678c5b 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.52012107052982537</Real>
-    <Real Name="Cell 3 1 2 im">6.8482605725216255</Real>
-    <Real Name="Cell 3 5 7 re">-0.0036980789183935344</Real>
-    <Real Name="Cell 3 5 7 im">6.1634647729559887e-09</Real>
-    <Real Name="Cell 6 2 4 re">15.260222121080961</Real>
-    <Real Name="Cell 6 2 4 im">1.2421111113117829</Real>
-    <Real Name="Cell 7 0 0 re">-2.8812686235380811</Real>
-    <Real Name="Cell 7 0 0 im">-0.80675520085170338</Real>
+    <Real Name="Cell 3 1 2 re">0.52012106980093398</Real>
+    <Real Name="Cell 3 1 2 im">6.8482605629245565</Real>
+    <Real Name="Cell 3 5 7 re">-0.0036980789132110906</Real>
+    <Real Name="Cell 3 5 7 im">6.1634647643185828e-09</Real>
+    <Real Name="Cell 6 2 4 re">15.260222099695465</Real>
+    <Real Name="Cell 6 2 4 im">1.2421111095711028</Real>
+    <Real Name="Cell 7 0 0 re">-2.8812686195003057</Real>
+    <Real Name="Cell 7 0 0 im">-0.80675519972112619</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">520.6731680619182</Real>
+  <Real Name="Energy">520.67316733225289</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">171.22464074353465</Real>
-    <Real Name="Cell 1 0">-373.95782882517159</Real>
-    <Real Name="Cell 1 1">229.20286440584107</Real>
-    <Real Name="Cell 2 0">-313.85265632355726</Real>
-    <Real Name="Cell 2 1">356.06528628658498</Real>
-    <Real Name="Cell 2 2">10.654363487499289</Real>
+    <Real Name="Cell 0 0">171.22464050358241</Real>
+    <Real Name="Cell 1 0">-373.95782830111142</Real>
+    <Real Name="Cell 1 1">229.20286408463883</Real>
+    <Real Name="Cell 2 0">-313.85265588372778</Real>
+    <Real Name="Cell 2 1">356.06528578759918</Real>
+    <Real Name="Cell 2 2">10.654363472568278</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml
index 771ae355d4cceefc5332bec1c52c9b0807675de3..f358b5d8e59030cacab47753b7b3c042a2ea946e 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.069611755622628294</Real>
-    <Real Name="Cell 0 6 7 re">0.79383865861583514</Real>
-    <Real Name="Cell 2 5 10 re">0.88080833512750023</Real>
-    <Real Name="Cell 2 5 10 im">2.6057246337798414</Real>
-    <Real Name="Cell 4 2 7 re">19.096438888541929</Real>
-    <Real Name="Cell 4 2 7 im">-55.512902822367884</Real>
+    <Real Name="Cell 0 4 0 im">0.069611755525075203</Real>
+    <Real Name="Cell 0 6 7 re">0.79383865750335914</Real>
+    <Real Name="Cell 2 5 10 re">0.88080833389314583</Real>
+    <Real Name="Cell 2 5 10 im">2.6057246301282095</Real>
+    <Real Name="Cell 4 2 7 re">19.096438861780406</Real>
+    <Real Name="Cell 4 2 7 im">-55.512902744572756</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">2517.0732535091583</Real>
+  <Real Name="Energy">2517.0732499817609</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">1955.3066474629525</Real>
-    <Real Name="Cell 1 0">2721.0324266903935</Real>
-    <Real Name="Cell 1 1">1103.5308168016663</Real>
-    <Real Name="Cell 2 0">1875.3173351098101</Real>
-    <Real Name="Cell 2 1">1534.4704563076873</Real>
-    <Real Name="Cell 2 2">-113.42604196736495</Real>
+    <Real Name="Cell 0 0">1955.3066447228091</Real>
+    <Real Name="Cell 1 0">2721.032422877171</Real>
+    <Real Name="Cell 1 1">1103.5308152551913</Real>
+    <Real Name="Cell 2 0">1875.3173324817626</Real>
+    <Real Name="Cell 2 1">1534.4704541572983</Real>
+    <Real Name="Cell 2 2">-113.42604180841099</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml
index b02a6c569dd8af7cb2004317c4ba15049c5e6f71..37478aca448d00be84de106cde735fa5faa2ddc8 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.012194838340975378</Real>
-    <Real Name="Cell 0 6 7 re">6.975795431873326e-17</Real>
-    <Real Name="Cell 2 5 10 re">1.5478395335267946e-29</Real>
-    <Real Name="Cell 2 5 10 im">4.5790252439711993e-29</Real>
-    <Real Name="Cell 4 2 7 re">5.7327906140725394e-14</Real>
-    <Real Name="Cell 4 2 7 im">-1.6665088717192258e-13</Real>
+    <Real Name="Cell 0 4 0 im">0.012194838323885676</Real>
+    <Real Name="Cell 0 6 7 re">6.97579542209753e-17</Real>
+    <Real Name="Cell 2 5 10 re">1.5478395313576709e-29</Real>
+    <Real Name="Cell 2 5 10 im">4.579025237554208e-29</Real>
+    <Real Name="Cell 4 2 7 re">5.7327906060386739e-14</Real>
+    <Real Name="Cell 4 2 7 im">-1.6665088693837999e-13</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">0.0018292258312883258</Real>
+  <Real Name="Energy">0.0018292258287248707</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">-0.00091461291090054464</Real>
-    <Real Name="Cell 1 0">5.5807272795043997e-12</Real>
-    <Real Name="Cell 1 1">0.0071615797758995967</Real>
-    <Real Name="Cell 2 0">3.3205328244435521e-11</Real>
-    <Real Name="Cell 2 1">3.9061162844133993e-11</Real>
-    <Real Name="Cell 2 2">-0.00091461268319907444</Real>
+    <Real Name="Cell 0 0">-0.00091461290961881709</Real>
+    <Real Name="Cell 1 0">5.5807272716836357e-12</Real>
+    <Real Name="Cell 1 1">0.0071615797658634434</Real>
+    <Real Name="Cell 2 0">3.3205328197901971e-11</Real>
+    <Real Name="Cell 2 1">3.9061162789394153e-11</Real>
+    <Real Name="Cell 2 2">-0.00091461268191734722</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml
index a471dff340889d482825ae32d343fec06b71377c..fe5b8fa675e21e7dfdf9eb2d51301595654ac25c 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.058526893274896463</Real>
-    <Real Name="Cell 3 1 2 im">0.77060407346768123</Real>
-    <Real Name="Cell 3 5 7 re">-1.6754581199058096e-16</Real>
-    <Real Name="Cell 3 5 7 im">2.7924301585993392e-22</Real>
-    <Real Name="Cell 6 2 4 re">0.00075718908137880822</Real>
-    <Real Name="Cell 6 2 4 im">6.1631669832991787e-05</Real>
-    <Real Name="Cell 7 0 0 re">-27.942228597744055</Real>
-    <Real Name="Cell 7 0 0 im">-7.8238238741294062</Real>
+    <Real Name="Cell 3 1 2 re">0.058526893192877572</Real>
+    <Real Name="Cell 3 1 2 im">0.77060407238776585</Real>
+    <Real Name="Cell 3 5 7 re">-1.6754581175578425e-16</Real>
+    <Real Name="Cell 3 5 7 im">2.7924301546860606e-22</Real>
+    <Real Name="Cell 6 2 4 re">0.0007571890803176924</Real>
+    <Real Name="Cell 6 2 4 im">6.1631669746621897e-05</Real>
+    <Real Name="Cell 7 0 0 re">-27.942228558586145</Real>
+    <Real Name="Cell 7 0 0 im">-7.8238238631651926</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">43.811954836969655</Real>
+  <Real Name="Energy">43.811954775572097</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">24.403587715787729</Real>
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-    <Real Name="Cell 2 1">5.9835608562785838</Real>
-    <Real Name="Cell 2 2">-1.5618699365008126</Real>
+    <Real Name="Cell 0 0">24.403587681588835</Real>
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+    <Real Name="Cell 1 1">-20.146106599533418</Real>
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml
index 2dde2be14c01010f2663477cecaa8dd61528b242..a26f9a89758419b34ac4aee19d062fe67a224d59 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.17992679246372756</Real>
-    <Real Name="Cell 0 6 7 re">3.1968338340529017e-14</Real>
-    <Real Name="Cell 2 5 10 re">1.4964328935770195e-27</Real>
-    <Real Name="Cell 2 5 10 im">4.4269472688716676e-27</Real>
-    <Real Name="Cell 4 2 7 re">5.8210622825280826e-13</Real>
-    <Real Name="Cell 4 2 7 im">-1.6921692400294715e-12</Real>
+    <Real Name="Cell 0 4 0 im">0.17992679221158031</Real>
+    <Real Name="Cell 0 6 7 re">3.1968338295728969e-14</Real>
+    <Real Name="Cell 2 5 10 re">1.4964328914799362e-27</Real>
+    <Real Name="Cell 2 5 10 im">4.426947262667796e-27</Real>
+    <Real Name="Cell 4 2 7 re">5.8210622743705147e-13</Real>
+    <Real Name="Cell 4 2 7 im">-1.6921692376580856e-12</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">0.026989020017818024</Real>
+  <Real Name="Energy">0.026989019979995935</Real>
   <Matrix Name="Virial">
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-    <Real Name="Cell 2 2">-0.013494507645153258</Real>
+    <Real Name="Cell 0 0">-0.013494509941831379</Real>
+    <Real Name="Cell 1 0">5.6666575176370801e-11</Real>
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+    <Real Name="Cell 2 0">3.3716613175666156e-10</Real>
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml
index e779a9f6f9f8e7e0b3ea8692837fd99a7e670762..13275d52edaade6710ce0ce38ecfe37f09b56531 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.16722545997013091</Real>
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-    <Real Name="Cell 3 5 7 re">-7.965262272963144e-05</Real>
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-    <Real Name="Cell 7 0 0 re">-0.082605078044972122</Real>
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+    <Real Name="Cell 3 1 2 re">0.16722545973578318</Real>
+    <Real Name="Cell 3 1 2 im">2.2018018256091723</Real>
+    <Real Name="Cell 3 5 7 re">-7.9652622618007202e-05</Real>
+    <Real Name="Cell 3 5 7 im">1.3275436906925452e-10</Real>
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+    <Real Name="Cell 2 2">-37.437308174141137</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml
index d4301066bd38980a0d5824eb78ca3f809b4365fa..7ffd074ea87c2d2536c2ac4fd798d164ebac53cf 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml
@@ -4,18 +4,18 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">8.2210755780125459e-34</Real>
-    <Real Name="Cell 3 1 2 im">1.0824415878263353e-32</Real>
-    <Real Name="Cell 7 0 0 re">-5.3044697270927454e-20</Real>
-    <Real Name="Cell 7 0 0 im">-1.4852514982922861e-20</Real>
+    <Real Name="Cell 3 1 2 re">8.2210755664916266e-34</Real>
+    <Real Name="Cell 3 1 2 im">1.0824415863094144e-32</Real>
+    <Real Name="Cell 7 0 0 re">-5.304469719659124e-20</Real>
+    <Real Name="Cell 7 0 0 im">-1.4852514962108722e-20</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">7.1504251744240444e-20</Real>
+  <Real Name="Energy">7.1504251644035224e-20</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">3.41272626726192e-18</Real>
-    <Real Name="Cell 1 0">5.9287266918327695e-31</Real>
-    <Real Name="Cell 1 1">-3.5752125871655224e-20</Real>
-    <Real Name="Cell 2 0">2.0157671317638854e-30</Real>
-    <Real Name="Cell 2 1">1.5809937844887388e-30</Real>
-    <Real Name="Cell 2 2">-3.5752125866744843e-20</Real>
+    <Real Name="Cell 0 0">3.4127262624793653e-18</Real>
+    <Real Name="Cell 1 0">5.928726683524322e-31</Real>
+    <Real Name="Cell 1 1">-3.5752125821552614e-20</Real>
+    <Real Name="Cell 2 0">2.015767128939013e-30</Real>
+    <Real Name="Cell 2 1">1.5809937822731524e-30</Real>
+    <Real Name="Cell 2 2">-3.5752125816642233e-20</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml
index bcd6795da8bb7e954f397207be4b8633deb66066..2475c13c86af242b33b4952a1fa5aae222a54186 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml
@@ -2,15 +2,15 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">4.898432637853757e-38</Real>
+    <Real Name="Cell 0 4 0 im">4.8984326309891503e-38</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">7.3476492487499718e-39</Real>
+  <Real Name="Energy">7.3476492384530622e-39</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">-3.6738246243749859e-39</Real>
+    <Real Name="Cell 0 0">-3.6738246192265311e-39</Real>
     <Real Name="Cell 1 0">0</Real>
-    <Real Name="Cell 1 1">6.3099551402707054e-37</Real>
+    <Real Name="Cell 1 1">6.3099551314280078e-37</Real>
     <Real Name="Cell 2 0">0</Real>
     <Real Name="Cell 2 1">0</Real>
-    <Real Name="Cell 2 2">-3.6738246243749859e-39</Real>
+    <Real Name="Cell 2 2">-3.6738246192265311e-39</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml
index 95b20f5f74b440bfec41495d201b7aebeec5e2ef..bae98d3351b7b677804ac7178538f4f8113f641a 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml
@@ -4,18 +4,18 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">2.556999772227411e-33</Real>
-    <Real Name="Cell 3 1 2 im">3.3667162736272229e-32</Real>
-    <Real Name="Cell 7 0 0 re">-1.0926105068604317</Real>
-    <Real Name="Cell 7 0 0 im">-0.30593093671094795</Real>
+    <Real Name="Cell 3 1 2 re">2.5569997686440613e-33</Real>
+    <Real Name="Cell 3 1 2 im">3.3667162689091462e-32</Real>
+    <Real Name="Cell 7 0 0 re">-1.0926105053292599</Real>
+    <Real Name="Cell 7 0 0 im">-0.3059309362822199</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">1.4728389596008808</Real>
+  <Real Name="Energy">1.4728389575368614</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">6.4146764633054083</Real>
-    <Real Name="Cell 1 0">1.84401087871763e-30</Real>
-    <Real Name="Cell 1 1">-0.73641947980044042</Real>
-    <Real Name="Cell 2 0">6.2696371634985231e-30</Real>
-    <Real Name="Cell 2 1">4.917362343247014e-30</Real>
-    <Real Name="Cell 2 2">-0.73641947980044042</Real>
+    <Real Name="Cell 0 0">6.4146764543159556</Real>
+    <Real Name="Cell 1 0">1.8440108761334548e-30</Real>
+    <Real Name="Cell 1 1">-0.73641947876843072</Real>
+    <Real Name="Cell 2 0">6.269637154712327e-30</Real>
+    <Real Name="Cell 2 1">4.91736233635588e-30</Real>
+    <Real Name="Cell 2 2">-0.73641947876843072</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml
index bbf414b47ffbe7e1314981fb50db54ae4bac2d4b..18f677fb21ac4bc9c1c4765ee747b85297d7c319 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml
@@ -2,15 +2,15 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">2.7045303395891825e-21</Real>
+    <Real Name="Cell 0 4 0 im">2.7045303357990856e-21</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">4.0567956705863441e-22</Real>
+  <Real Name="Energy">4.0567956649011983e-22</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">-2.0283978352931721e-22</Real>
+    <Real Name="Cell 0 0">-2.0283978324505992e-22</Real>
     <Real Name="Cell 1 0">0</Real>
-    <Real Name="Cell 1 1">1.9685468212785548e-20</Real>
+    <Real Name="Cell 1 1">1.9685468185198564e-20</Real>
     <Real Name="Cell 2 0">0</Real>
     <Real Name="Cell 2 1">0</Real>
-    <Real Name="Cell 2 2">-2.0283978352931721e-22</Real>
+    <Real Name="Cell 2 2">-2.0283978324505992e-22</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml
index 64665b1f63d182b04ceb58ea93424bae2659da55..a8ce1e565781e59883bd88d2f7e803bc326b71cd 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml
@@ -4,20 +4,20 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">1.4765194649429009e-07</Real>
-    <Real Name="Cell 3 1 2 im">1.9440839083925106e-06</Real>
-    <Real Name="Cell 6 2 4 re">2.8973305349725333e-25</Real>
-    <Real Name="Cell 6 2 4 im">2.3582923119190961e-26</Real>
-    <Real Name="Cell 7 0 0 re">-1.9143774765849531e-29</Real>
-    <Real Name="Cell 7 0 0 im">-5.3602568431532371e-30</Real>
+    <Real Name="Cell 3 1 2 re">1.4765194628737233e-07</Real>
+    <Real Name="Cell 3 1 2 im">1.9440839056680935e-06</Real>
+    <Real Name="Cell 6 2 4 re">2.8973305309122477e-25</Real>
+    <Real Name="Cell 6 2 4 im">2.3582923086142127e-26</Real>
+    <Real Name="Cell 7 0 0 re">-1.9143774739021669e-29</Real>
+    <Real Name="Cell 7 0 0 im">-5.3602568356414359e-30</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">1.5446854233119991e-05</Real>
+  <Real Name="Energy">1.544685421147295e-05</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.00017895573959435024</Real>
-    <Real Name="Cell 1 0">0.00010624017864812442</Real>
-    <Real Name="Cell 1 1">5.2738464577355206e-05</Real>
-    <Real Name="Cell 2 0">4.3541015979734419e-07</Real>
-    <Real Name="Cell 2 1">2.4779440564845181e-07</Real>
-    <Real Name="Cell 2 2">-7.7224115666698012e-06</Real>
+    <Real Name="Cell 0 0">0.00017895573934356373</Real>
+    <Real Name="Cell 1 0">0.00010624017849924068</Real>
+    <Real Name="Cell 1 1">5.2738464503448139e-05</Real>
+    <Real Name="Cell 2 0">4.3541015918716548e-07</Real>
+    <Real Name="Cell 2 1">2.4779440530119567e-07</Real>
+    <Real Name="Cell 2 2">-7.7224115558477034e-06</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml
index b52d391f9a4eb91a9cb63382221210e14660be38..4bf70b172a9c730153335f33ceaea884e5b2211f 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml
@@ -2,17 +2,17 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">8.4622953690730811e-28</Real>
-    <Real Name="Cell 4 2 7 re">1.4391546043716599e-17</Real>
-    <Real Name="Cell 4 2 7 im">-4.1835888966074777e-17</Real>
+    <Real Name="Cell 0 4 0 im">8.4622953572141195e-28</Real>
+    <Real Name="Cell 4 2 7 re">1.4391546023548455e-17</Real>
+    <Real Name="Cell 4 2 7 im">-4.1835888907446449e-17</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">1.8714632354986221e-15</Real>
+  <Real Name="Energy">1.8714632328759751e-15</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">3.7666982290146189e-14</Real>
-    <Real Name="Cell 1 0">3.2953537029348404e-14</Real>
-    <Real Name="Cell 1 1">2.7195337232381974e-14</Real>
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-    <Real Name="Cell 2 1">1.9023058601221014e-14</Real>
-    <Real Name="Cell 2 2">1.1928221773909695e-14</Real>
+    <Real Name="Cell 0 0">3.7666982237360117e-14</Real>
+    <Real Name="Cell 1 0">3.2953536983167691e-14</Real>
+    <Real Name="Cell 1 1">2.719533719427074e-14</Real>
+    <Real Name="Cell 2 0">2.2284153811865816e-14</Real>
+    <Real Name="Cell 2 1">1.9023058574562318e-14</Real>
+    <Real Name="Cell 2 2">1.1928221757193622e-14</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml
index 1d95a128cd8f9d4c2fc3a9d1eb4ceec0f549f165..270414e8ba26ab8efef9bdbda0e69d4105849a75 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">4.5924160406040909e-07</Real>
-    <Real Name="Cell 3 1 2 im">6.0466809528496931e-06</Real>
-    <Real Name="Cell 3 5 7 re">-4.7703059370503073e-21</Real>
-    <Real Name="Cell 3 5 7 im">7.9505097776562864e-27</Real>
-    <Real Name="Cell 6 2 4 re">1.0063968348774453e-13</Real>
-    <Real Name="Cell 6 2 4 im">8.1916021999667744e-15</Real>
-    <Real Name="Cell 7 0 0 re">-0.024375179191018694</Real>
-    <Real Name="Cell 7 0 0 im">-0.0068250500572553229</Real>
+    <Real Name="Cell 3 1 2 re">4.5924160341683319e-07</Real>
+    <Real Name="Cell 3 1 2 im">6.0466809443759441e-06</Real>
+    <Real Name="Cell 3 5 7 re">-4.7703059303652562e-21</Real>
+    <Real Name="Cell 3 5 7 im">7.9505097665145342e-27</Real>
+    <Real Name="Cell 6 2 4 re">1.0063968334670927e-13</Real>
+    <Real Name="Cell 6 2 4 im">8.1916021884871601e-15</Real>
+    <Real Name="Cell 7 0 0 re">-0.024375179156859605</Real>
+    <Real Name="Cell 7 0 0 im">-0.0068250500476907776</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">0.032905785796259142</Real>
+  <Real Name="Energy">0.032905785750145355</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">0.17994239387577421</Real>
-    <Real Name="Cell 1 0">0.00033043861081358196</Real>
-    <Real Name="Cell 1 1">-0.016264838330712152</Real>
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-    <Real Name="Cell 2 1">7.7074954253368213e-07</Real>
-    <Real Name="Cell 2 2">-0.00033672708354701251</Real>
+    <Real Name="Cell 0 0">0.17994239362360501</Real>
+    <Real Name="Cell 1 0">0.00033043861035050908</Real>
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+    <Real Name="Cell 2 0">-0.056174983126127266</Real>
+    <Real Name="Cell 2 1">7.7074954145356266e-07</Real>
+    <Real Name="Cell 2 2">-0.00033672708307512668</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml
index 9ae05dd9dc1a36bdea72054c53d53c26f0ad59ef..e7443e586757981b3f7a12caecaae477f659d930 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml
+++ b/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">7.9977633138124044e-16</Real>
-    <Real Name="Cell 0 6 7 re">7.6137551246740057e-12</Real>
-    <Real Name="Cell 2 5 10 re">5.378627596651949e-26</Real>
-    <Real Name="Cell 2 5 10 im">1.5911773158340167e-25</Real>
-    <Real Name="Cell 4 2 7 re">1.4613142447013661e-16</Real>
-    <Real Name="Cell 4 2 7 im">-4.2480064546339484e-16</Real>
+    <Real Name="Cell 0 4 0 im">7.9977633026044314e-16</Real>
+    <Real Name="Cell 0 6 7 re">7.6137551140041787e-12</Real>
+    <Real Name="Cell 2 5 10 re">5.3786275891144037e-26</Real>
+    <Real Name="Cell 2 5 10 im">1.5911773136041592e-25</Real>
+    <Real Name="Cell 4 2 7 re">1.4613142426534972e-16</Real>
+    <Real Name="Cell 4 2 7 im">-4.2480064486808412e-16</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">2.7428640483431204e-11</Real>
+  <Real Name="Energy">2.7428640444993028e-11</Real>
   <Matrix Name="Virial">
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-    <Real Name="Cell 1 0">3.3460945005926606e-13</Real>
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-    <Real Name="Cell 2 1">-2.6231426231809359e-10</Real>
-    <Real Name="Cell 2 2">6.4698667840508995e-10</Real>
+    <Real Name="Cell 0 0">-1.3322349162064784e-11</Real>
+    <Real Name="Cell 1 0">3.346094495903482e-13</Real>
+    <Real Name="Cell 1 1">9.0894045969847953e-11</Real>
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+    <Real Name="Cell 2 1">-2.6231426195048951e-10</Real>
+    <Real Name="Cell 2 2">6.4698667749841046e-10</Real>
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 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_13.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_13.xml
index 1360ce75a9f776a2fb352e33d1ee329401bd2f9c..e7385db498a35e88bc3fb55020e760fa57c9ebd4 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_13.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_13.xml
@@ -12,9 +12,9 @@
     <Real>0.89605540132524364</Real>
     <Real>0.86107306257852145</Real>
     <Real>0.82230378514128921</Real>
-    <Real>0.7803553410560129</Real>
+    <Real>0.78035534105601301</Real>
     <Real>0.73587112468566351</Real>
-    <Real>0.68951722811810012</Real>
+    <Real>0.68951722811809879</Real>
     <Real>0.64197005325186551</Real>
     <Real>0.59390490139645091</Real>
     <Real>0.54598593224673653</Real>
@@ -49,9 +49,9 @@
     <Real>0.54598593224673653</Real>
     <Real>0.59390490139645091</Real>
     <Real>0.64197005325186551</Real>
-    <Real>0.68951722811810012</Real>
+    <Real>0.68951722811809879</Real>
     <Real>0.73587112468566351</Real>
-    <Real>0.7803553410560129</Real>
+    <Real>0.78035534105601301</Real>
     <Real>0.82230378514128921</Real>
     <Real>0.86107306257852145</Real>
     <Real>0.89605540132524364</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_15.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_15.xml
index f8f9da2e6d8789e9ade79b476f405d3d18379b4e..a459e8f9cd314521c80baf2c50a74e28f8ef3765 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_15.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_15.xml
@@ -14,7 +14,7 @@
     <Real>0.77064952856941005</Real>
     <Real>0.71893516132582791</Real>
     <Real>0.66522616885086927</Real>
-    <Real>0.61057082453529554</Real>
+    <Real>0.61057082453529399</Real>
     <Real>0.55598303255336479</Real>
     <Real>0.50241340863405681</Real>
     <Real>0.45072413946621243</Real>
@@ -49,7 +49,7 @@
     <Real>0.45072413946621243</Real>
     <Real>0.50241340863405681</Real>
     <Real>0.55598303255336479</Real>
-    <Real>0.61057082453529554</Real>
+    <Real>0.61057082453529399</Real>
     <Real>0.66522616885086927</Real>
     <Real>0.71893516132582791</Real>
     <Real>0.77064952856941005</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_17.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_17.xml
index 36abaecb547689af249fcd440a7012eb88061126..e3d46bd522c15ca0af359a59849e8a611fb3c1aa 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_17.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_17.xml
@@ -14,7 +14,7 @@
     <Real>0.72169598676563462</Real>
     <Real>0.66132403592671196</Real>
     <Real>0.59958548922687738</Real>
-    <Real>0.53778586364542869</Real>
+    <Real>0.53778586364542702</Real>
     <Real>0.47711929657339158</Real>
     <Real>0.41863443844503245</Real>
     <Real>0.36321009172092422</Real>
@@ -49,7 +49,7 @@
     <Real>0.36321009172092422</Real>
     <Real>0.41863443844503245</Real>
     <Real>0.47711929657339158</Real>
-    <Real>0.53778586364542869</Real>
+    <Real>0.53778586364542702</Real>
     <Real>0.59958548922687738</Real>
     <Real>0.66132403592671196</Real>
     <Real>0.72169598676563462</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_18.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_18.xml
index 2d3d7de32df238db9197fb615f7f340c97497f2a..7d4edf9054798c0f3246108e24848c6d21ac8d19 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_18.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_18.xml
@@ -14,7 +14,7 @@
     <Real>0.67615280819988821</Real>
     <Real>0.60889297367088469</Real>
     <Real>0.54139261577970732</Real>
-    <Real>0.47523719723429253</Real>
+    <Real>0.47523719723429259</Real>
     <Real>0.41180346564684528</Real>
     <Real>0.35222097340504771</Real>
     <Real>0.29735084281184915</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_19.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_19.xml
index 3907a0c697d7c2a3422b11f4bdbecec7b1daa90b..ff89cb9cfd915c127a7c2feb7de9c24006ddb375 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_19.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_19.xml
@@ -14,7 +14,7 @@
     <Real>0.67612212380676495</Real>
     <Real>0.60883155879062278</Real>
     <Real>0.54127911188492994</Real>
-    <Real>0.47504087184025068</Real>
+    <Real>0.47504087184024912</Real>
     <Real>0.41148252492562132</Real>
     <Real>0.35172147384038532</Real>
     <Real>0.296606565620393</Real>
@@ -49,7 +49,7 @@
     <Real>0.296606565620393</Real>
     <Real>0.35172147384038532</Real>
     <Real>0.41148252492562132</Real>
-    <Real>0.47504087184025068</Real>
+    <Real>0.47504087184024912</Real>
     <Real>0.54127911188492994</Real>
     <Real>0.60883155879062278</Real>
     <Real>0.67612212380676495</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_21.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_21.xml
index 086fd193d2c8c3a55662bac48d36f4a7449ab1d2..8f8b298989e384466fef0475da6e2b15a1fc5596 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_21.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_21.xml
@@ -14,7 +14,7 @@
     <Real>0.63342615067862673</Real>
     <Real>0.56050560842274966</Real>
     <Real>0.48864259492939621</Real>
-    <Real>0.41961632697852747</Real>
+    <Real>0.41961632697852569</Real>
     <Real>0.35487510938368044</Real>
     <Real>0.29550357667902794</Real>
     <Real>0.24221710707749461</Real>
@@ -49,7 +49,7 @@
     <Real>0.24221710707749461</Real>
     <Real>0.29550357667902794</Real>
     <Real>0.35487510938368044</Real>
-    <Real>0.41961632697852747</Real>
+    <Real>0.41961632697852569</Real>
     <Real>0.48864259492939621</Real>
     <Real>0.56050560842274966</Real>
     <Real>0.63342615067862673</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_23.xml b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_23.xml
index 414c17f039852071beac260e8af188bc700674d9..afc5fbc6dfcef36254d2fc7740cbeefe0bcdaa79 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_23.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput1_PmeBSplineModuliCorrectnessTest_ReproducesValues_23.xml
@@ -14,7 +14,7 @@
     <Real>0.59342637479853322</Real>
     <Real>0.51601557976094403</Real>
     <Real>0.44112483623292992</Real>
-    <Real>0.37065865400702902</Real>
+    <Real>0.37065865400702713</Real>
     <Real>0.30605579558399515</Real>
     <Real>0.24827261141223606</Real>
     <Real>0.1978034837607025</Real>
@@ -49,7 +49,7 @@
     <Real>0.1978034837607025</Real>
     <Real>0.24827261141223606</Real>
     <Real>0.30605579558399515</Real>
-    <Real>0.37065865400702902</Real>
+    <Real>0.37065865400702713</Real>
     <Real>0.44112483623292992</Real>
     <Real>0.51601557976094403</Real>
     <Real>0.59342637479853322</Real>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_0.xml
index 8c74152ced4d7669a7afb202108d72d42b6117d2..0d110f24dfadff31fe0fefa13564f8910cada16a 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_0.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_0.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.029793791749999521</Real>
-    <Real Name="Cell 3 1 2 im">0.39228491385592074</Real>
-    <Real Name="Cell 3 5 7 re">-1.7719234621492696e-18</Real>
-    <Real Name="Cell 3 5 7 im">2.9532057266304802e-24</Real>
-    <Real Name="Cell 6 2 4 re">0.00023152408798567255</Real>
-    <Real Name="Cell 6 2 4 im">1.8844984033755337e-05</Real>
-    <Real Name="Cell 7 0 0 re">-2.5995625152404473</Real>
-    <Real Name="Cell 7 0 0 im">-0.72787749187164519</Real>
+    <Real Name="Cell 3 1 2 re">0.029793791708246854</Real>
+    <Real Name="Cell 3 1 2 im">0.39228491330617726</Real>
+    <Real Name="Cell 3 5 7 re">-1.7719234596661169e-18</Real>
+    <Real Name="Cell 3 5 7 im">2.9532057224918922e-24</Real>
+    <Real Name="Cell 6 2 4 re">0.00023152408766121738</Real>
+    <Real Name="Cell 6 2 4 im">1.8844984007346194e-05</Real>
+    <Real Name="Cell 7 0 0 re">-2.5995625115974508</Real>
+    <Real Name="Cell 7 0 0 im">-0.72787749085160625</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">6.6281524398489351</Real>
+  <Real Name="Energy">6.628152430560319</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">8.2591871252955169</Real>
-    <Real Name="Cell 1 0">1.1366553211135979</Real>
-    <Real Name="Cell 1 1">-2.4225818754293491</Real>
-    <Real Name="Cell 2 0">3.8646282001861314</Real>
-    <Real Name="Cell 2 1">3.0310808563029275</Real>
-    <Real Name="Cell 2 2">6.9915989805718821</Real>
+    <Real Name="Cell 0 0">8.2591871137211879</Real>
+    <Real Name="Cell 1 0">1.1366553195207025</Real>
+    <Real Name="Cell 1 1">-2.4225818720343715</Real>
+    <Real Name="Cell 2 0">3.8646281947702867</Real>
+    <Real Name="Cell 2 1">3.0310808520552066</Real>
+    <Real Name="Cell 2 2">6.9915989707739392</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_10.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_10.xml
index 2c822fb862a7e3f7acf33f08f5a327c99e40377f..b2cd88e77a4223aa0fd1fc702d8a863855f2309d 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_10.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_10.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.011587702199350205</Real>
-    <Real Name="Cell 0 6 7 re">0.0027096545878538447</Real>
-    <Real Name="Cell 2 5 10 re">0.084992949919242208</Real>
-    <Real Name="Cell 2 5 10 im">0.25143747449906617</Real>
-    <Real Name="Cell 4 2 7 re">2.9777523498154599</Real>
-    <Real Name="Cell 4 2 7 im">-8.6562566868719806</Real>
+    <Real Name="Cell 0 4 0 im">0.011587702183111335</Real>
+    <Real Name="Cell 0 6 7 re">0.0027096545840565667</Real>
+    <Real Name="Cell 2 5 10 re">0.084992949800134082</Real>
+    <Real Name="Cell 2 5 10 im">0.25143747414670464</Real>
+    <Real Name="Cell 4 2 7 re">2.9777523456424726</Real>
+    <Real Name="Cell 4 2 7 im">-8.6562566747412042</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">390.21941702065322</Real>
+  <Real Name="Energy">390.21941647380436</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">305.39495784936184</Real>
-    <Real Name="Cell 1 0">429.75989722709977</Real>
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-    <Real Name="Cell 2 1">252.13109902072929</Real>
-    <Real Name="Cell 2 2">-25.953619706197543</Real>
+    <Real Name="Cell 0 0">305.3949574213849</Real>
+    <Real Name="Cell 1 0">429.75989662483931</Real>
+    <Real Name="Cell 1 1">182.49318118044496</Real>
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+    <Real Name="Cell 2 1">252.13109866739575</Real>
+    <Real Name="Cell 2 2">-25.953619669826434</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_12.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_12.xml
index 5bc243ae2086205b367a9922b797127d9deb5c95..9fa5cecc89dc5c41dd84ae5ebaa2011254cab90d 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_12.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_12.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.8235250283388903</Real>
-    <Real Name="Cell 3 1 2 im">10.84307923982591</Real>
-    <Real Name="Cell 3 5 7 re">-0.0058552916207897637</Real>
-    <Real Name="Cell 3 5 7 im">9.7588192238469836e-09</Real>
-    <Real Name="Cell 6 2 4 re">24.162018358378187</Real>
-    <Real Name="Cell 6 2 4 im">1.9666759262436562</Real>
-    <Real Name="Cell 7 0 0 re">-4.5620086539352958</Real>
-    <Real Name="Cell 7 0 0 im">-1.2773624013485305</Real>
+    <Real Name="Cell 3 1 2 re">0.82352502718481191</Real>
+    <Real Name="Cell 3 1 2 im">10.843079224630545</Real>
+    <Real Name="Cell 3 5 7 re">-0.0058552916125842258</Real>
+    <Real Name="Cell 3 5 7 im">9.7588192101710891e-09</Real>
+    <Real Name="Cell 6 2 4 re">24.162018324517817</Real>
+    <Real Name="Cell 6 2 4 im">1.9666759234875795</Real>
+    <Real Name="Cell 7 0 0 re">-4.5620086475421502</Real>
+    <Real Name="Cell 7 0 0 im">-1.2773623995584495</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">824.39918276470382</Real>
+  <Real Name="Energy">824.39918160940044</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">271.10568117726308</Real>
-    <Real Name="Cell 1 0">-592.09989563985494</Real>
-    <Real Name="Cell 1 1">362.90453530924833</Real>
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-    <Real Name="Cell 2 1">563.77003662042625</Real>
-    <Real Name="Cell 2 2">16.869408855207137</Real>
+    <Real Name="Cell 0 0">271.10568079733889</Real>
+    <Real Name="Cell 1 0">-592.09989481009313</Real>
+    <Real Name="Cell 1 1">362.90453480067828</Real>
+    <Real Name="Cell 2 0">-496.93337181590238</Real>
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+    <Real Name="Cell 2 2">16.869408831566535</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_14.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_14.xml
index 3ad54506fb76b57af59bdd6610478257523c0aca..4640bdab6aafd2b210cb5641f5f5c9866682d6f9 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_14.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_14.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.11021861306916146</Real>
-    <Real Name="Cell 0 6 7 re">1.2569112094750723</Real>
-    <Real Name="Cell 2 5 10 re">1.3946131972852089</Real>
-    <Real Name="Cell 2 5 10 im">4.125730670151416</Real>
-    <Real Name="Cell 4 2 7 re">30.236028240191384</Real>
-    <Real Name="Cell 4 2 7 im">-87.895429468749143</Real>
+    <Real Name="Cell 0 4 0 im">0.11021861291470239</Real>
+    <Real Name="Cell 0 6 7 re">1.2569112077136517</Real>
+    <Real Name="Cell 2 5 10 re">1.3946131953308141</Real>
+    <Real Name="Cell 2 5 10 im">4.125730664369665</Real>
+    <Real Name="Cell 4 2 7 re">30.236028197818971</Real>
+    <Real Name="Cell 4 2 7 im">-87.895429345573518</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">3985.3659847228328</Real>
+  <Real Name="Energy">3985.3659791377881</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">3095.9021918163417</Real>
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-    <Real Name="Cell 2 1">2429.5782224871705</Real>
-    <Real Name="Cell 2 2">-179.5912331149944</Real>
+    <Real Name="Cell 0 0">3095.9021874777795</Real>
+    <Real Name="Cell 1 0">4308.3013362221864</Real>
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   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_2.xml
index 0ddc9d45dda7e9bc25d08b0f6ec441838977627e..8b7af4483743a1d4807a39b081cb7ed2afdbf4a6 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_2.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_2.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.01930849403987768</Real>
-    <Real Name="Cell 0 6 7 re">1.1045009433799435e-16</Real>
-    <Real Name="Cell 2 5 10 re">2.4507459280840924e-29</Real>
-    <Real Name="Cell 2 5 10 im">7.2501233029544003e-29</Real>
-    <Real Name="Cell 4 2 7 re">9.076918472281522e-14</Real>
-    <Real Name="Cell 4 2 7 im">-2.6386390468887747e-13</Real>
+    <Real Name="Cell 0 4 0 im">0.019308494012818981</Real>
+    <Real Name="Cell 0 6 7 re">1.1045009418321087e-16</Real>
+    <Real Name="Cell 2 5 10 re">2.4507459246496453e-29</Real>
+    <Real Name="Cell 2 5 10 im">7.2501232927941614e-29</Real>
+    <Real Name="Cell 4 2 7 re">9.0769184595612333e-14</Real>
+    <Real Name="Cell 4 2 7 im">-2.6386390431910163e-13</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">0.0028962742328731829</Real>
+  <Real Name="Energy">0.0028962742288143779</Real>
   <Matrix Name="Virial">
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-    <Real Name="Cell 2 1">6.1846841169878849e-11</Real>
-    <Real Name="Cell 2 2">-0.0014481367483985346</Real>
+    <Real Name="Cell 0 0">-0.0014481371068964599</Real>
+    <Real Name="Cell 1 0">8.8361515134990853e-12</Real>
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+    <Real Name="Cell 2 1">6.1846841083207381e-11</Real>
+    <Real Name="Cell 2 2">-0.0014481367463691326</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_4.xml
index 0001f7277ded74ecfa9baf713a846e2e97b1bf6f..9b4bbfbcec30e58aa87c140c31da5c30afff4389 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_4.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_4.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.092667581018586076</Real>
-    <Real Name="Cell 3 1 2 im">1.2201231163238289</Real>
-    <Real Name="Cell 3 5 7 re">-2.6528086898508655e-16</Real>
-    <Real Name="Cell 3 5 7 im">4.4213477511156205e-22</Real>
-    <Real Name="Cell 6 2 4 re">0.0011988827121831131</Real>
-    <Real Name="Cell 6 2 4 im">9.7583477235570334e-05</Real>
-    <Real Name="Cell 7 0 0 re">-44.241861946428088</Real>
-    <Real Name="Cell 7 0 0 im">-12.387721134038228</Real>
+    <Real Name="Cell 3 1 2 re">0.092667580888722817</Real>
+    <Real Name="Cell 3 1 2 im">1.2201231146139626</Real>
+    <Real Name="Cell 3 5 7 re">-2.65280868613325e-16</Real>
+    <Real Name="Cell 3 5 7 im">4.4213477449195954e-22</Real>
+    <Real Name="Cell 6 2 4 re">0.0011988827105030126</Real>
+    <Real Name="Cell 6 2 4 im">9.7583477098817976e-05</Real>
+    <Real Name="Cell 7 0 0 re">-44.241861884428062</Real>
+    <Real Name="Cell 7 0 0 im">-12.38772111667822</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">69.36892849186863</Real>
+  <Real Name="Energy">69.368928394655825</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">38.63901388333057</Real>
-    <Real Name="Cell 1 0">3.4880677727366778</Real>
-    <Real Name="Cell 1 1">-31.8980021606294</Real>
-    <Real Name="Cell 2 0">11.859430759952769</Real>
-    <Real Name="Cell 2 1">9.4739713557744256</Real>
-    <Real Name="Cell 2 2">-2.4729607327929468</Real>
+    <Real Name="Cell 0 0">38.639013829182311</Real>
+    <Real Name="Cell 1 0">3.4880677678485412</Real>
+    <Real Name="Cell 1 1">-31.898002115927913</Real>
+    <Real Name="Cell 2 0">11.859430743333103</Real>
+    <Real Name="Cell 2 1">9.4739713424977161</Real>
+    <Real Name="Cell 2 2">-2.4729607293273657</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_6.xml
index a482ad5551094432314de8803de27334ddc1e574..8ca01b51740c51c40091a68496ab502e57c3b74e 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_6.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_6.xml
@@ -2,20 +2,20 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <NonZeroGridValues Name="ComplexSpaceGrid">
-    <Real Name="Cell 0 4 0 im">0.28488408806756871</Real>
-    <Real Name="Cell 0 6 7 re">5.061653570583762e-14</Real>
-    <Real Name="Cell 2 5 10 re">2.3693520814969476e-27</Real>
-    <Real Name="Cell 2 5 10 im">7.0093331757134742e-27</Real>
-    <Real Name="Cell 4 2 7 re">9.2166819473361329e-13</Real>
-    <Real Name="Cell 4 2 7 im">-2.6792679633799972e-12</Real>
+    <Real Name="Cell 0 4 0 im">0.28488408766833545</Real>
+    <Real Name="Cell 0 6 7 re">5.06165356349042e-14</Real>
+    <Real Name="Cell 2 5 10 re">2.3693520781765656e-27</Real>
+    <Real Name="Cell 2 5 10 im">7.0093331658906763e-27</Real>
+    <Real Name="Cell 4 2 7 re">9.2166819344199782e-13</Real>
+    <Real Name="Cell 4 2 7 im">-2.6792679596253012e-12</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">0.042732615028211886</Real>
+  <Real Name="Energy">0.042732614968326893</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">-0.021366307437842177</Real>
-    <Real Name="Cell 1 0">8.9722077488322564e-11</Real>
-    <Real Name="Cell 1 1">0.10345510128367014</Real>
-    <Real Name="Cell 2 0">5.3384637602950688e-10</Real>
-    <Real Name="Cell 2 1">6.2757650480313056e-10</Real>
-    <Real Name="Cell 2 2">-0.021366303771492665</Real>
+    <Real Name="Cell 0 0">-0.02136630740789968</Real>
+    <Real Name="Cell 1 0">8.9722077362587065e-11</Real>
+    <Real Name="Cell 1 1">0.10345510113868936</Real>
+    <Real Name="Cell 2 0">5.3384637528138064e-10</Real>
+    <Real Name="Cell 2 1">6.2757650392365197e-10</Real>
+    <Real Name="Cell 2 2">-0.021366303741550172</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_8.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_8.xml
index c24261d130061d22bd578129c5fe1336ad894fc3..c19be8d60ad3d9b6108373060acfe98addd37e44 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_8.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_8.xml
@@ -4,22 +4,22 @@
   <NonZeroGridValues Name="ComplexSpaceGrid">
     <Real Name="Cell 0 0 0 re">3.5</Real>
     <Real Name="Cell 0 0 0 im">6.6999998092651367</Real>
-    <Real Name="Cell 3 1 2 re">0.26477364495270733</Real>
-    <Real Name="Cell 3 1 2 im">3.4861862287666896</Real>
-    <Real Name="Cell 3 5 7 re">-0.00012611665265524979</Real>
-    <Real Name="Cell 3 5 7 im">2.1019441798755029e-10</Real>
-    <Real Name="Cell 6 2 4 re">2.9959899577437761</Real>
-    <Real Name="Cell 6 2 4 im">0.24385964937897381</Real>
-    <Real Name="Cell 7 0 0 re">-0.13079137357120588</Real>
-    <Real Name="Cell 7 0 0 im">-0.036621583976275775</Real>
+    <Real Name="Cell 3 1 2 re">0.26477364458165664</Real>
+    <Real Name="Cell 3 1 2 im">3.4861862238811887</Real>
+    <Real Name="Cell 3 5 7 re">-0.00012611665247851139</Real>
+    <Real Name="Cell 3 5 7 im">2.1019441769298631e-10</Real>
+    <Real Name="Cell 6 2 4 re">2.9959899535452306</Real>
+    <Real Name="Cell 6 2 4 im">0.24385964903723173</Real>
+    <Real Name="Cell 7 0 0 re">-0.13079137338791638</Real>
+    <Real Name="Cell 7 0 0 im">-0.036621583924954716</Real>
   </NonZeroGridValues>
-  <Real Name="Energy">118.65279828442088</Real>
+  <Real Name="Energy">118.65279811814223</Real>
   <Matrix Name="Virial">
-    <Real Name="Cell 0 0">207.87503560992724</Real>
-    <Real Name="Cell 1 0">151.72558248247225</Real>
-    <Real Name="Cell 1 1">27.021498076618471</Real>
-    <Real Name="Cell 2 0">0.45029163473062073</Real>
-    <Real Name="Cell 2 1">0.35388518348693898</Real>
-    <Real Name="Cell 2 2">-59.275738025458466</Real>
+    <Real Name="Cell 0 0">207.87503531861353</Real>
+    <Real Name="Cell 1 0">151.72558226984577</Real>
+    <Real Name="Cell 1 1">27.021498038750863</Real>
+    <Real Name="Cell 2 0">0.45029163409958728</Real>
+    <Real Name="Cell 2 1">0.35388518299100841</Real>
+    <Real Name="Cell 2 2">-59.275737942390137</Real>
   </Matrix>
 </ReferenceData>

diff --git a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_Linear.xml b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_Linear.xml
index 01b713364a7083b24f9b2187dccb69958a53ba2d..bee4f21d39e00539830d0525df640f35accd3e5f 100644 (file)
--- a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_Linear.xml
+++ b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_Linear.xml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <Real Name="entropy">21.341497503554653</Real>
+  <Real Name="entropy">21.341500498559146</Real>
 </ReferenceData>

diff --git a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_NoLinear.xml b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_NoLinear.xml
index 54ce63298335b5fc3e6b470d43bc54d94a3bb981..cdbfd2d4abfd84a49fd9cf799bedc8537681f845 100644 (file)
--- a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_NoLinear.xml
+++ b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_NoLinear.xml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <Real Name="entropy">8.4752380507583425</Real>
+  <Real Name="entropy">8.4752398524249735</Real>
 </ReferenceData>

diff --git a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_300_NoLinear.xml b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_300_NoLinear.xml
index 3e1be4ef724a70a4c2fe2245a92af71ddf552f00..e3e7c392df1d457243961ae67488dd81238f8778 100644 (file)
--- a/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_300_NoLinear.xml
+++ b/src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_300_NoLinear.xml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <Real Name="entropy">21.602209746228603</Real>
+  <Real Name="entropy">21.602213382820953</Real>
 </ReferenceData>

diff --git a/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_Linear.xml b/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_Linear.xml
index 1f30675b345499e8c5bcbb5d3ffa85b8270f2514..ac34493e370e7f956e3ff3f5a18e66c7ddf7da22 100644 (file)
--- a/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_Linear.xml
+++ b/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_Linear.xml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <Real Name="entropy">5.8298021123436206</Real>
+  <Real Name="entropy">5.8298027443785871</Real>
 </ReferenceData>

diff --git a/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_NoLinear.xml b/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_NoLinear.xml
index 679ffa5509a274df8ec3c9ca92ebfb6a71e30ad3..8bdac10a66ea52ae3341c331f52114d28c37c5dc 100644 (file)
--- a/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_NoLinear.xml
+++ b/src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_NoLinear.xml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <Real Name="entropy">4.3981206131323711</Real>
+  <Real Name="entropy">4.3981210941615902</Real>
 </ReferenceData>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
index 57b6c371d37929c39e98c26b1b63b05d13db560b..42abacb06fe6e59f23f1220c30236fc958cd73ae 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="PDIHS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">9.5569958251443552</Real>
-        <Real Name="dVdlambda ">6.0697642591084131</Real>
+        <Real Name="Epot ">9.5569958251443534</Real>
+        <Real Name="dVdlambda ">6.0697642591084113</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">2.8421709430404007e-14</Real>
           <Real Name="Y">6.0396132539608516e-14</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
index 57b6c371d37929c39e98c26b1b63b05d13db560b..42abacb06fe6e59f23f1220c30236fc958cd73ae 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_1.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="PDIHS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">9.5569958251443552</Real>
-        <Real Name="dVdlambda ">6.0697642591084131</Real>
+        <Real Name="Epot ">9.5569958251443534</Real>
+        <Real Name="dVdlambda ">6.0697642591084113</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">2.8421709430404007e-14</Real>
           <Real Name="Y">6.0396132539608516e-14</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
index fc7606dd54d9b8e9b26a31783520d956dd76a1d4..ecb8469cd145b38b566f83fb17163277d73040e5 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="PDIHS">
     <FEP Name="No">
-      <Real Name="Epot ">11.117714323462199</Real>
+      <Real Name="Epot ">11.117714323462197</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
index fc7606dd54d9b8e9b26a31783520d956dd76a1d4..ecb8469cd145b38b566f83fb17163277d73040e5 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_16.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="PDIHS">
     <FEP Name="No">
-      <Real Name="Epot ">11.117714323462199</Real>
+      <Real Name="Epot ">11.117714323462197</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
index fc7606dd54d9b8e9b26a31783520d956dd76a1d4..ecb8469cd145b38b566f83fb17163277d73040e5 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_17.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="PDIHS">
     <FEP Name="No">
-      <Real Name="Epot ">11.117714323462199</Real>
+      <Real Name="Epot ">11.117714323462197</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
index 57b6c371d37929c39e98c26b1b63b05d13db560b..42abacb06fe6e59f23f1220c30236fc958cd73ae 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_2.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="PDIHS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">9.5569958251443552</Real>
-        <Real Name="dVdlambda ">6.0697642591084131</Real>
+        <Real Name="Epot ">9.5569958251443534</Real>
+        <Real Name="dVdlambda ">6.0697642591084113</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">2.8421709430404007e-14</Real>
           <Real Name="Y">6.0396132539608516e-14</Real>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
index 1a412cb492c85a9a80828d60a7276e00b5cfe5cf..19c9aba631f2b3f46d2e7cdd7e145b46b94262fb 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_0.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019586833446</Real>
+      <Real Name="Epot ">117.28019570397935</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">926.23638559389656</Real>
+          <Real Name="Z">926.23638429587993</Real>
         </Vector>
         <Vector>
-          <Real Name="X">13.025199172414171</Real>
+          <Real Name="X">13.025199154160809</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-1186.74036904218</Real>
+          <Real Name="Z">-1186.7403673790961</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-19.971972064368394</Real>
-          <Real Name="Y">115.77954819923707</Real>
-          <Real Name="Z">144.72443524904634</Real>
+          <Real Name="X">-19.971972036379906</Real>
+          <Real Name="Y">115.77954803698498</Real>
+          <Real Name="Z">144.72443504623124</Real>
         </Vector>
         <Vector>
-          <Real Name="X">6.9467728919542244</Real>
-          <Real Name="Y">-115.77954819923707</Real>
-          <Real Name="Z">115.77954819923707</Real>
+          <Real Name="X">6.9467728822190979</Real>
+          <Real Name="Y">-115.77954803698498</Real>
+          <Real Name="Z">115.77954803698498</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
index 1a412cb492c85a9a80828d60a7276e00b5cfe5cf..19c9aba631f2b3f46d2e7cdd7e145b46b94262fb 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_1.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019586833446</Real>
+      <Real Name="Epot ">117.28019570397935</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">926.23638559389656</Real>
+          <Real Name="Z">926.23638429587993</Real>
         </Vector>
         <Vector>
-          <Real Name="X">13.025199172414171</Real>
+          <Real Name="X">13.025199154160809</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-1186.74036904218</Real>
+          <Real Name="Z">-1186.7403673790961</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-19.971972064368394</Real>
-          <Real Name="Y">115.77954819923707</Real>
-          <Real Name="Z">144.72443524904634</Real>
+          <Real Name="X">-19.971972036379906</Real>
+          <Real Name="Y">115.77954803698498</Real>
+          <Real Name="Z">144.72443504623124</Real>
         </Vector>
         <Vector>
-          <Real Name="X">6.9467728919542244</Real>
-          <Real Name="Y">-115.77954819923707</Real>
-          <Real Name="Z">115.77954819923707</Real>
+          <Real Name="X">6.9467728822190979</Real>
+          <Real Name="Y">-115.77954803698498</Real>
+          <Real Name="Z">115.77954803698498</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
index 1a52d5b7da10cbabe0d131fab34862ace9d2a662..05e6bd64794a5e3ec04bed50a44d9f7df0804f61 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_10.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">10827.481942307291</Real>
+      <Real Name="Epot ">10827.481927136052</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">85527.567362390473</Real>
+          <Real Name="Z">85527.567242573539</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1202.4530379358848</Real>
+          <Real Name="X">1202.4530362509595</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-109576.62812110817</Real>
+          <Real Name="Z">-109576.62796759274</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1844.0698251282447</Real>
-          <Real Name="Y">10693.613119872665</Real>
-          <Real Name="Z">13355.447638845031</Real>
+          <Real Name="X">-1844.0698225446922</Real>
+          <Real Name="Y">10693.613104895545</Real>
+          <Real Name="Z">13355.447620123645</Real>
         </Vector>
         <Vector>
-          <Real Name="X">641.61678719235988</Real>
-          <Real Name="Y">-10693.613119872665</Real>
-          <Real Name="Z">10693.613119872665</Real>
+          <Real Name="X">641.61678629373273</Real>
+          <Real Name="Y">-10693.613104895545</Real>
+          <Real Name="Z">10693.613104895545</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
index 1a52d5b7da10cbabe0d131fab34862ace9d2a662..05e6bd64794a5e3ec04bed50a44d9f7df0804f61 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_11.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">10827.481942307291</Real>
+      <Real Name="Epot ">10827.481927136052</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">85527.567362390473</Real>
+          <Real Name="Z">85527.567242573539</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1202.4530379358848</Real>
+          <Real Name="X">1202.4530362509595</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-109576.62812110817</Real>
+          <Real Name="Z">-109576.62796759274</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1844.0698251282447</Real>
-          <Real Name="Y">10693.613119872665</Real>
-          <Real Name="Z">13355.447638845031</Real>
+          <Real Name="X">-1844.0698225446922</Real>
+          <Real Name="Y">10693.613104895545</Real>
+          <Real Name="Z">13355.447620123645</Real>
         </Vector>
         <Vector>
-          <Real Name="X">641.61678719235988</Real>
-          <Real Name="Y">-10693.613119872665</Real>
-          <Real Name="Z">10693.613119872665</Real>
+          <Real Name="X">641.61678629373273</Real>
+          <Real Name="Y">-10693.613104895545</Real>
+          <Real Name="Z">10693.613104895545</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml
index f9e3c86747949d32c842981f0f91c95092dda2c3..77f7b9eb7fe2844f15110fc46c667f008d6f80e0 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_12.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">6634.6501936621835</Real>
+      <Real Name="Epot ">6634.6501843651386</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915916992832</Real>
+          <Real Name="Z">64134.915827130135</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">16834.287828835641</Real>
-          <Real Name="Z">-47300.628088157187</Real>
+          <Real Name="Y">16834.287805246688</Real>
+          <Real Name="Z">-47300.628021883444</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-5074.6076174669543</Real>
-          <Real Name="Z">-16834.287828835641</Real>
+          <Real Name="Y">-5074.6076103528321</Real>
+          <Real Name="Z">-16834.287805246688</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-11759.680211368686</Real>
+          <Real Name="Y">-11759.680194893856</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml
index f9e3c86747949d32c842981f0f91c95092dda2c3..77f7b9eb7fe2844f15110fc46c667f008d6f80e0 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_13.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">6634.6501936621835</Real>
+      <Real Name="Epot ">6634.6501843651386</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915916992832</Real>
+          <Real Name="Z">64134.915827130135</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">16834.287828835641</Real>
-          <Real Name="Z">-47300.628088157187</Real>
+          <Real Name="Y">16834.287805246688</Real>
+          <Real Name="Z">-47300.628021883444</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-5074.6076174669543</Real>
-          <Real Name="Z">-16834.287828835641</Real>
+          <Real Name="Y">-5074.6076103528321</Real>
+          <Real Name="Z">-16834.287805246688</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-11759.680211368686</Real>
+          <Real Name="Y">-11759.680194893856</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml
index f9e3c86747949d32c842981f0f91c95092dda2c3..77f7b9eb7fe2844f15110fc46c667f008d6f80e0 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_14.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">6634.6501936621835</Real>
+      <Real Name="Epot ">6634.6501843651386</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">64134.915916992832</Real>
+          <Real Name="Z">64134.915827130135</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">16834.287828835641</Real>
-          <Real Name="Z">-47300.628088157187</Real>
+          <Real Name="Y">16834.287805246688</Real>
+          <Real Name="Z">-47300.628021883444</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-5074.6076174669543</Real>
-          <Real Name="Z">-16834.287828835641</Real>
+          <Real Name="Y">-5074.6076103528321</Real>
+          <Real Name="Z">-16834.287805246688</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-11759.680211368686</Real>
+          <Real Name="Y">-11759.680194893856</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml
index 57c320b425e9bf3cbfec68c98a9a44174e63c939..0d0a26f2d3925365cd11d931ba0c6c0976b52472 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_15.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">8420.0362853425831</Real>
+      <Real Name="Epot ">8420.0362735458693</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">48868.881042349596</Real>
-          <Real Name="Y">30612.527407106132</Real>
+          <Real Name="X">48868.880973874213</Real>
+          <Real Name="Y">30612.527364211666</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-20367.569274272631</Real>
-          <Real Name="Y">-44370.122623426825</Real>
+          <Real Name="X">-20367.569245729981</Real>
+          <Real Name="Y">-44370.122561256816</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-43273.123232299702</Real>
-          <Real Name="Y">31269.684749268814</Real>
+          <Real Name="X">-43273.123171698549</Real>
+          <Real Name="Y">31269.684705490701</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">14771.811464222737</Real>
-          <Real Name="Y">-17512.089532948117</Real>
+          <Real Name="X">14771.811443554316</Real>
+          <Real Name="Y">-17512.089508445551</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml
index 57c320b425e9bf3cbfec68c98a9a44174e63c939..0d0a26f2d3925365cd11d931ba0c6c0976b52472 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_16.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">8420.0362853425831</Real>
+      <Real Name="Epot ">8420.0362735458693</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">48868.881042349596</Real>
-          <Real Name="Y">30612.527407106132</Real>
+          <Real Name="X">48868.880973874213</Real>
+          <Real Name="Y">30612.527364211666</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-20367.569274272631</Real>
-          <Real Name="Y">-44370.122623426825</Real>
+          <Real Name="X">-20367.569245729981</Real>
+          <Real Name="Y">-44370.122561256816</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-43273.123232299702</Real>
-          <Real Name="Y">31269.684749268814</Real>
+          <Real Name="X">-43273.123171698549</Real>
+          <Real Name="Y">31269.684705490701</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">14771.811464222737</Real>
-          <Real Name="Y">-17512.089532948117</Real>
+          <Real Name="X">14771.811443554316</Real>
+          <Real Name="Y">-17512.089508445551</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml
index 57c320b425e9bf3cbfec68c98a9a44174e63c939..0d0a26f2d3925365cd11d931ba0c6c0976b52472 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_17.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">8420.0362853425831</Real>
+      <Real Name="Epot ">8420.0362735458693</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">48868.881042349596</Real>
-          <Real Name="Y">30612.527407106132</Real>
+          <Real Name="X">48868.880973874213</Real>
+          <Real Name="Y">30612.527364211666</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-20367.569274272631</Real>
-          <Real Name="Y">-44370.122623426825</Real>
+          <Real Name="X">-20367.569245729981</Real>
+          <Real Name="Y">-44370.122561256816</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-43273.123232299702</Real>
-          <Real Name="Y">31269.684749268814</Real>
+          <Real Name="X">-43273.123171698549</Real>
+          <Real Name="Y">31269.684705490701</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">14771.811464222737</Real>
-          <Real Name="Y">-17512.089532948117</Real>
+          <Real Name="X">14771.811443554316</Real>
+          <Real Name="Y">-17512.089508445551</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml
index f3d94299679c9b20fdbaeb26e11e505eaafdd48e..3a3516f186c4a6909264519dc90e8087cb60148f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_18.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.189967472820328</Real>
+      <Real Name="Epot ">-0.18996747255410185</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,24 +13,24 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-0.058802567113213383</Real>
-          <Real Name="Y">0.98008709084019618</Real>
-          <Real Name="Z">-0.98003392409622847</Real>
+          <Real Name="X">-0.058802567030800737</Real>
+          <Real Name="Y">0.98008708946670042</Real>
+          <Real Name="Z">-0.98003392272267476</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.058270584850865621</Real>
-          <Real Name="Y">-0.92688886460541997</Real>
-          <Real Name="Z">0.87374380511461147</Real>
+          <Real Name="X">0.058270584769198872</Real>
+          <Real Name="Y">-0.92688886330651388</Real>
+          <Real Name="Z">0.873743803890353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">1.9600678481924569</Real>
+          <Real Name="Z">1.9600678454453495</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.00053198226234776186</Real>
-          <Real Name="Y">-0.053198226234776214</Real>
-          <Real Name="Z">-1.8537777292108399</Real>
+          <Real Name="X">0.00053198226160186546</Real>
+          <Real Name="Y">-0.053198226160186546</Real>
+          <Real Name="Z">-1.8537777266130278</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml
index f3d94299679c9b20fdbaeb26e11e505eaafdd48e..3a3516f186c4a6909264519dc90e8087cb60148f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_19.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.189967472820328</Real>
+      <Real Name="Epot ">-0.18996747255410185</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,24 +13,24 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-0.058802567113213383</Real>
-          <Real Name="Y">0.98008709084019618</Real>
-          <Real Name="Z">-0.98003392409622847</Real>
+          <Real Name="X">-0.058802567030800737</Real>
+          <Real Name="Y">0.98008708946670042</Real>
+          <Real Name="Z">-0.98003392272267476</Real>
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         <Vector>
-          <Real Name="X">0.058270584850865621</Real>
-          <Real Name="Y">-0.92688886460541997</Real>
-          <Real Name="Z">0.87374380511461147</Real>
+          <Real Name="X">0.058270584769198872</Real>
+          <Real Name="Y">-0.92688886330651388</Real>
+          <Real Name="Z">0.873743803890353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">1.9600678481924569</Real>
+          <Real Name="Z">1.9600678454453495</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.00053198226234776186</Real>
-          <Real Name="Y">-0.053198226234776214</Real>
-          <Real Name="Z">-1.8537777292108399</Real>
+          <Real Name="X">0.00053198226160186546</Real>
+          <Real Name="Y">-0.053198226160186546</Real>
+          <Real Name="Z">-1.8537777266130278</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
index 1a412cb492c85a9a80828d60a7276e00b5cfe5cf..19c9aba631f2b3f46d2e7cdd7e145b46b94262fb 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019586833446</Real>
+      <Real Name="Epot ">117.28019570397935</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">926.23638559389656</Real>
+          <Real Name="Z">926.23638429587993</Real>
         </Vector>
         <Vector>
-          <Real Name="X">13.025199172414171</Real>
+          <Real Name="X">13.025199154160809</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-1186.74036904218</Real>
+          <Real Name="Z">-1186.7403673790961</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-19.971972064368394</Real>
-          <Real Name="Y">115.77954819923707</Real>
-          <Real Name="Z">144.72443524904634</Real>
+          <Real Name="X">-19.971972036379906</Real>
+          <Real Name="Y">115.77954803698498</Real>
+          <Real Name="Z">144.72443504623124</Real>
         </Vector>
         <Vector>
-          <Real Name="X">6.9467728919542244</Real>
-          <Real Name="Y">-115.77954819923707</Real>
-          <Real Name="Z">115.77954819923707</Real>
+          <Real Name="X">6.9467728822190979</Real>
+          <Real Name="Y">-115.77954803698498</Real>
+          <Real Name="Z">115.77954803698498</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml
index f3d94299679c9b20fdbaeb26e11e505eaafdd48e..3a3516f186c4a6909264519dc90e8087cb60148f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_20.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.189967472820328</Real>
+      <Real Name="Epot ">-0.18996747255410185</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,24 +13,24 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-0.058802567113213383</Real>
-          <Real Name="Y">0.98008709084019618</Real>
-          <Real Name="Z">-0.98003392409622847</Real>
+          <Real Name="X">-0.058802567030800737</Real>
+          <Real Name="Y">0.98008708946670042</Real>
+          <Real Name="Z">-0.98003392272267476</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.058270584850865621</Real>
-          <Real Name="Y">-0.92688886460541997</Real>
-          <Real Name="Z">0.87374380511461147</Real>
+          <Real Name="X">0.058270584769198872</Real>
+          <Real Name="Y">-0.92688886330651388</Real>
+          <Real Name="Z">0.873743803890353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">1.9600678481924569</Real>
+          <Real Name="Z">1.9600678454453495</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.00053198226234776186</Real>
-          <Real Name="Y">-0.053198226234776214</Real>
-          <Real Name="Z">-1.8537777292108399</Real>
+          <Real Name="X">0.00053198226160186546</Real>
+          <Real Name="Y">-0.053198226160186546</Real>
+          <Real Name="Z">-1.8537777266130278</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_21.xml
index 49465db89ed76fcf3518dd9debe09aabdd86b398..22f0bfa0ad74f67e8d5683be03395b4d3c280a1a 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_21.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_21.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.0062300725190453932</Real>
+      <Real Name="Epot ">-0.0062300725102915067</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,23 +14,23 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.97676043227863252</Real>
-          <Real Name="Z">-0.048263050343893665</Real>
+          <Real Name="Y">0.97676043090985443</Real>
+          <Real Name="Z">-0.048263050276221353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-1.0051085931258372</Real>
-          <Real Name="Z">0.02857552486453363</Real>
+          <Real Name="Y">-1.0051085917172791</Real>
+          <Real Name="Z">0.028575524824508314</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-0.039670992865678656</Real>
-          <Real Name="Z">1.3461222560797761</Real>
+          <Real Name="Y">-0.039670992810102446</Real>
+          <Real Name="Z">1.3461222541933346</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.068019153712883362</Real>
-          <Real Name="Z">-1.3264347306004161</Real>
+          <Real Name="Y">0.068019153617526973</Real>
+          <Real Name="Z">-1.3264347287416216</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_22.xml
index 49465db89ed76fcf3518dd9debe09aabdd86b398..22f0bfa0ad74f67e8d5683be03395b4d3c280a1a 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_22.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_22.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.0062300725190453932</Real>
+      <Real Name="Epot ">-0.0062300725102915067</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,23 +14,23 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.97676043227863252</Real>
-          <Real Name="Z">-0.048263050343893665</Real>
+          <Real Name="Y">0.97676043090985443</Real>
+          <Real Name="Z">-0.048263050276221353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-1.0051085931258372</Real>
-          <Real Name="Z">0.02857552486453363</Real>
+          <Real Name="Y">-1.0051085917172791</Real>
+          <Real Name="Z">0.028575524824508314</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-0.039670992865678656</Real>
-          <Real Name="Z">1.3461222560797761</Real>
+          <Real Name="Y">-0.039670992810102446</Real>
+          <Real Name="Z">1.3461222541933346</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.068019153712883362</Real>
-          <Real Name="Z">-1.3264347306004161</Real>
+          <Real Name="Y">0.068019153617526973</Real>
+          <Real Name="Z">-1.3264347287416216</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_23.xml
index 49465db89ed76fcf3518dd9debe09aabdd86b398..22f0bfa0ad74f67e8d5683be03395b4d3c280a1a 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_23.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_23.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.0062300725190453932</Real>
+      <Real Name="Epot ">-0.0062300725102915067</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,23 +14,23 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.97676043227863252</Real>
-          <Real Name="Z">-0.048263050343893665</Real>
+          <Real Name="Y">0.97676043090985443</Real>
+          <Real Name="Z">-0.048263050276221353</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-1.0051085931258372</Real>
-          <Real Name="Z">0.02857552486453363</Real>
+          <Real Name="Y">-1.0051085917172791</Real>
+          <Real Name="Z">0.028575524824508314</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-0.039670992865678656</Real>
-          <Real Name="Z">1.3461222560797761</Real>
+          <Real Name="Y">-0.039670992810102446</Real>
+          <Real Name="Z">1.3461222541933346</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">0.068019153712883362</Real>
-          <Real Name="Z">-1.3264347306004161</Real>
+          <Real Name="Y">0.068019153617526973</Real>
+          <Real Name="Z">-1.3264347287416216</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_24.xml
index e6bf0d647aa72789d2902b7ea9f8e2ccbcd0ce68..84209ce4d0652277f6e35cfc3cb6c6122cd9895d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_24.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_24.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.036552277896660712</Real>
+      <Real Name="Epot ">-0.03655227784541637</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-1.2610253745363624</Real>
-          <Real Name="Y">1.5333660304021515</Real>
+          <Real Name="X">-1.2610253727690961</Real>
+          <Real Name="Y">1.5333660282533563</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.3353509548743419</Real>
-          <Real Name="Y">-1.5916299364299373</Real>
+          <Real Name="X">1.3353509530030405</Real>
+          <Real Name="Y">-1.5916299341994047</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.0035104610033714</Real>
-          <Real Name="Y">0.68555613834201967</Real>
+          <Real Name="X">1.0035104595969497</Real>
+          <Real Name="Y">0.68555613738131305</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.0778360413413508</Real>
-          <Real Name="Y">-0.62729223231423381</Real>
+          <Real Name="X">-1.0778360398308942</Real>
+          <Real Name="Y">-0.62729223143526469</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml
index e6bf0d647aa72789d2902b7ea9f8e2ccbcd0ce68..84209ce4d0652277f6e35cfc3cb6c6122cd9895d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_25.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.036552277896660712</Real>
+      <Real Name="Epot ">-0.03655227784541637</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-1.2610253745363624</Real>
-          <Real Name="Y">1.5333660304021515</Real>
+          <Real Name="X">-1.2610253727690961</Real>
+          <Real Name="Y">1.5333660282533563</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.3353509548743419</Real>
-          <Real Name="Y">-1.5916299364299373</Real>
+          <Real Name="X">1.3353509530030405</Real>
+          <Real Name="Y">-1.5916299341994047</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.0035104610033714</Real>
-          <Real Name="Y">0.68555613834201967</Real>
+          <Real Name="X">1.0035104595969497</Real>
+          <Real Name="Y">0.68555613738131305</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.0778360413413508</Real>
-          <Real Name="Y">-0.62729223231423381</Real>
+          <Real Name="X">-1.0778360398308942</Real>
+          <Real Name="Y">-0.62729223143526469</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml
index e6bf0d647aa72789d2902b7ea9f8e2ccbcd0ce68..84209ce4d0652277f6e35cfc3cb6c6122cd9895d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_26.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="THOLE">
     <FEP Name="No">
-      <Real Name="Epot ">-0.036552277896660712</Real>
+      <Real Name="Epot ">-0.03655227784541637</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-1.2610253745363624</Real>
-          <Real Name="Y">1.5333660304021515</Real>
+          <Real Name="X">-1.2610253727690961</Real>
+          <Real Name="Y">1.5333660282533563</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.3353509548743419</Real>
-          <Real Name="Y">-1.5916299364299373</Real>
+          <Real Name="X">1.3353509530030405</Real>
+          <Real Name="Y">-1.5916299341994047</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.0035104610033714</Real>
-          <Real Name="Y">0.68555613834201967</Real>
+          <Real Name="X">1.0035104595969497</Real>
+          <Real Name="Y">0.68555613738131305</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.0778360413413508</Real>
-          <Real Name="Y">-0.62729223231423381</Real>
+          <Real Name="X">-1.0778360398308942</Real>
+          <Real Name="Y">-0.62729223143526469</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml
index aa00c5ae42d815a5821d96a937341d4476337c6c..eac59639fa67fa335f4c238f8f0ad99e01759ad4 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_27.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">976.98762692485559</Real>
+      <Real Name="Epot ">976.9876255557167</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-195.3779875862125</Real>
-          <Real Name="Y">19537.798758621251</Real>
+          <Real Name="X">-195.3779873124121</Real>
+          <Real Name="Y">19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">195.3779875862125</Real>
-          <Real Name="Y">-19537.798758621251</Real>
+          <Real Name="X">195.3779873124121</Real>
+          <Real Name="Y">-19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml
index aa00c5ae42d815a5821d96a937341d4476337c6c..eac59639fa67fa335f4c238f8f0ad99e01759ad4 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_28.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">976.98762692485559</Real>
+      <Real Name="Epot ">976.9876255557167</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-195.3779875862125</Real>
-          <Real Name="Y">19537.798758621251</Real>
+          <Real Name="X">-195.3779873124121</Real>
+          <Real Name="Y">19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">195.3779875862125</Real>
-          <Real Name="Y">-19537.798758621251</Real>
+          <Real Name="X">195.3779873124121</Real>
+          <Real Name="Y">-19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml
index aa00c5ae42d815a5821d96a937341d4476337c6c..eac59639fa67fa335f4c238f8f0ad99e01759ad4 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_29.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">976.98762692485559</Real>
+      <Real Name="Epot ">976.9876255557167</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">-195.3779875862125</Real>
-          <Real Name="Y">19537.798758621251</Real>
+          <Real Name="X">-195.3779873124121</Real>
+          <Real Name="Y">19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">195.3779875862125</Real>
-          <Real Name="Y">-19537.798758621251</Real>
+          <Real Name="X">195.3779873124121</Real>
+          <Real Name="Y">-19537.798731241215</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
index 02d659f3adfef2d621edca4f8456e6cf72377ad5..88121155d7cce50551f4dfbe57c47d79c1b94e72 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_3.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">71.870154544676424</Real>
+      <Real Name="Epot ">71.870154443958413</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">694.67728919542242</Real>
+          <Real Name="Z">694.67728822190975</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">182.35278841379841</Real>
-          <Real Name="Z">-512.32450078162401</Real>
+          <Real Name="Y">182.35278815825134</Real>
+          <Real Name="Z">-512.32450006365843</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-54.995285394637648</Real>
-          <Real Name="Z">-182.35278841379841</Real>
+          <Real Name="Y">-54.995285317567891</Real>
+          <Real Name="Z">-182.35278815825134</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-127.35750301916076</Real>
+          <Real Name="Y">-127.35750284068345</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml
index 4087b90a7424c9be82c2604e7169afc6f466535d..f19c98dbb006e49a0c2b2b0ff17f7eac295ea27c 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_30.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">7893.2706984829874</Real>
+      <Real Name="Epot ">7893.2706874214509</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,8 +14,8 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">35168.037765518253</Real>
-          <Real Name="Z">42983.157268966759</Real>
+          <Real Name="Y">35168.037716234176</Real>
+          <Real Name="Z">42983.157208730663</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
@@ -29,8 +29,8 @@
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-35168.037765518253</Real>
-          <Real Name="Z">-42983.157268966759</Real>
+          <Real Name="Y">-35168.037716234176</Real>
+          <Real Name="Z">-42983.157208730663</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml
index 4087b90a7424c9be82c2604e7169afc6f466535d..f19c98dbb006e49a0c2b2b0ff17f7eac295ea27c 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_31.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">7893.2706984829874</Real>
+      <Real Name="Epot ">7893.2706874214509</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,8 +14,8 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">35168.037765518253</Real>
-          <Real Name="Z">42983.157268966759</Real>
+          <Real Name="Y">35168.037716234176</Real>
+          <Real Name="Z">42983.157208730663</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
@@ -29,8 +29,8 @@
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-35168.037765518253</Real>
-          <Real Name="Z">-42983.157268966759</Real>
+          <Real Name="Y">-35168.037716234176</Real>
+          <Real Name="Z">-42983.157208730663</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_32.xml
index 4087b90a7424c9be82c2604e7169afc6f466535d..f19c98dbb006e49a0c2b2b0ff17f7eac295ea27c 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_32.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_32.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">7893.2706984829874</Real>
+      <Real Name="Epot ">7893.2706874214509</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -14,8 +14,8 @@
         <Int Name="Length">4</Int>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">35168.037765518253</Real>
-          <Real Name="Z">42983.157268966759</Real>
+          <Real Name="Y">35168.037716234176</Real>
+          <Real Name="Z">42983.157208730663</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
@@ -29,8 +29,8 @@
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-35168.037765518253</Real>
-          <Real Name="Z">-42983.157268966759</Real>
+          <Real Name="Y">-35168.037716234176</Real>
+          <Real Name="Z">-42983.157208730663</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_33.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_33.xml
index 0f1a4f135b9eeb194ee5ffa502a1dc38a33f797b..0fda234bcd4984faa90912c2db550591af12e976 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_33.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_33.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">3973.1129741191753</Real>
+      <Real Name="Epot ">3973.1129685513019</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">18521.833223172944</Real>
-          <Real Name="Y">34777.281790345827</Real>
+          <Real Name="X">18521.833197216667</Real>
+          <Real Name="Y">34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-18521.833223172944</Real>
-          <Real Name="Y">-34777.281790345827</Real>
+          <Real Name="X">-18521.833197216667</Real>
+          <Real Name="Y">-34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_34.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_34.xml
index 0f1a4f135b9eeb194ee5ffa502a1dc38a33f797b..0fda234bcd4984faa90912c2db550591af12e976 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_34.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_34.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">3973.1129741191753</Real>
+      <Real Name="Epot ">3973.1129685513019</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">18521.833223172944</Real>
-          <Real Name="Y">34777.281790345827</Real>
+          <Real Name="X">18521.833197216667</Real>
+          <Real Name="Y">34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-18521.833223172944</Real>
-          <Real Name="Y">-34777.281790345827</Real>
+          <Real Name="X">-18521.833197216667</Real>
+          <Real Name="Y">-34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_35.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_35.xml
index 0f1a4f135b9eeb194ee5ffa502a1dc38a33f797b..0fda234bcd4984faa90912c2db550591af12e976 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_35.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_35.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="WATERPOL">
     <FEP Name="No">
-      <Real Name="Epot ">3973.1129741191753</Real>
+      <Real Name="Epot ">3973.1129685513019</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,8 +13,8 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">18521.833223172944</Real>
-          <Real Name="Y">34777.281790345827</Real>
+          <Real Name="X">18521.833197216667</Real>
+          <Real Name="Y">34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
@@ -28,8 +28,8 @@
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-18521.833223172944</Real>
-          <Real Name="Y">-34777.281790345827</Real>
+          <Real Name="X">-18521.833197216667</Real>
+          <Real Name="Y">-34777.281741609353</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml
index 02d659f3adfef2d621edca4f8456e6cf72377ad5..88121155d7cce50551f4dfbe57c47d79c1b94e72 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_4.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">71.870154544676424</Real>
+      <Real Name="Epot ">71.870154443958413</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">694.67728919542242</Real>
+          <Real Name="Z">694.67728822190975</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">182.35278841379841</Real>
-          <Real Name="Z">-512.32450078162401</Real>
+          <Real Name="Y">182.35278815825134</Real>
+          <Real Name="Z">-512.32450006365843</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-54.995285394637648</Real>
-          <Real Name="Z">-182.35278841379841</Real>
+          <Real Name="Y">-54.995285317567891</Real>
+          <Real Name="Z">-182.35278815825134</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-127.35750301916076</Real>
+          <Real Name="Y">-127.35750284068345</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
index 02d659f3adfef2d621edca4f8456e6cf72377ad5..88121155d7cce50551f4dfbe57c47d79c1b94e72 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_5.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">71.870154544676424</Real>
+      <Real Name="Epot ">71.870154443958413</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,21 +15,21 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">694.67728919542242</Real>
+          <Real Name="Z">694.67728822190975</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">182.35278841379841</Real>
-          <Real Name="Z">-512.32450078162401</Real>
+          <Real Name="Y">182.35278815825134</Real>
+          <Real Name="Z">-512.32450006365843</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-54.995285394637648</Real>
-          <Real Name="Z">-182.35278841379841</Real>
+          <Real Name="Y">-54.995285317567891</Real>
+          <Real Name="Z">-182.35278815825134</Real>
         </Vector>
         <Vector>
           <Real Name="X">0</Real>
-          <Real Name="Y">-127.35750301916076</Real>
+          <Real Name="Y">-127.35750284068345</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
index 22bc607ac6c35c05a24f568b6c697b6b887e0d76..b20970e4bda8a1a781ff2bf8e273efb1dd905c55 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_6.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">91.193681540689695</Real>
+      <Real Name="Epot ">91.193681412891948</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">529.34409436691192</Real>
-          <Real Name="Y">331.59262604261494</Real>
+          <Real Name="X">529.3440936250953</Real>
+          <Real Name="Y">331.59262557792493</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-220.64687398069611</Real>
-          <Real Name="Y">-480.60090457503304</Real>
+          <Real Name="X">-220.64687367148412</Real>
+          <Real Name="Y">-480.60090390152459</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-468.4729969011629</Real>
-          <Real Name="Y">338.42361938636998</Real>
+          <Real Name="X">-468.4729962446504</Real>
+          <Real Name="Y">338.42361891210703</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">159.77577651494713</Real>
-          <Real Name="Y">-189.41534085395185</Real>
+          <Real Name="X">159.77577629103922</Real>
+          <Real Name="Y">-189.41534058850741</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
index 22bc607ac6c35c05a24f568b6c697b6b887e0d76..b20970e4bda8a1a781ff2bf8e273efb1dd905c55 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_7.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">91.193681540689695</Real>
+      <Real Name="Epot ">91.193681412891948</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">529.34409436691192</Real>
-          <Real Name="Y">331.59262604261494</Real>
+          <Real Name="X">529.3440936250953</Real>
+          <Real Name="Y">331.59262557792493</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-220.64687398069611</Real>
-          <Real Name="Y">-480.60090457503304</Real>
+          <Real Name="X">-220.64687367148412</Real>
+          <Real Name="Y">-480.60090390152459</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-468.4729969011629</Real>
-          <Real Name="Y">338.42361938636998</Real>
+          <Real Name="X">-468.4729962446504</Real>
+          <Real Name="Y">338.42361891210703</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">159.77577651494713</Real>
-          <Real Name="Y">-189.41534085395185</Real>
+          <Real Name="X">159.77577629103922</Real>
+          <Real Name="Y">-189.41534058850741</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
index 22bc607ac6c35c05a24f568b6c697b6b887e0d76..b20970e4bda8a1a781ff2bf8e273efb1dd905c55 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_8.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">91.193681540689695</Real>
+      <Real Name="Epot ">91.193681412891948</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">529.34409436691192</Real>
-          <Real Name="Y">331.59262604261494</Real>
+          <Real Name="X">529.3440936250953</Real>
+          <Real Name="Y">331.59262557792493</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-220.64687398069611</Real>
-          <Real Name="Y">-480.60090457503304</Real>
+          <Real Name="X">-220.64687367148412</Real>
+          <Real Name="Y">-480.60090390152459</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-468.4729969011629</Real>
-          <Real Name="Y">338.42361938636998</Real>
+          <Real Name="X">-468.4729962446504</Real>
+          <Real Name="Y">338.42361891210703</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">159.77577651494713</Real>
-          <Real Name="Y">-189.41534085395185</Real>
+          <Real Name="X">159.77577629103922</Real>
+          <Real Name="Y">-189.41534058850741</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
index 1a52d5b7da10cbabe0d131fab34862ace9d2a662..05e6bd64794a5e3ec04bed50a44d9f7df0804f61 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_9.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANHARM_POL">
     <FEP Name="No">
-      <Real Name="Epot ">10827.481942307291</Real>
+      <Real Name="Epot ">10827.481927136052</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -15,22 +15,22 @@
         <Vector>
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">85527.567362390473</Real>
+          <Real Name="Z">85527.567242573539</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1202.4530379358848</Real>
+          <Real Name="X">1202.4530362509595</Real>
           <Real Name="Y">0</Real>
-          <Real Name="Z">-109576.62812110817</Real>
+          <Real Name="Z">-109576.62796759274</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1844.0698251282447</Real>
-          <Real Name="Y">10693.613119872665</Real>
-          <Real Name="Z">13355.447638845031</Real>
+          <Real Name="X">-1844.0698225446922</Real>
+          <Real Name="Y">10693.613104895545</Real>
+          <Real Name="Z">13355.447620123645</Real>
         </Vector>
         <Vector>
-          <Real Name="X">641.61678719235988</Real>
-          <Real Name="Y">-10693.613119872665</Real>
-          <Real Name="Z">10693.613119872665</Real>
+          <Real Name="X">641.61678629373273</Real>
+          <Real Name="Y">-10693.613104895545</Real>
+          <Real Name="Z">10693.613104895545</Real>
         </Vector>
       </Sequence>
     </FEP>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
index 23a02588c49dd388f685be15776fe98e98d2f8c6..d4459e99c04964f5df54d718d8ec2bbba64c7eab 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_15.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANGRES">
     <FEP Name="No">
-      <Real Name="Epot ">4.6119605032157684</Real>
+      <Real Name="Epot ">4.6119605032157782</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">85.180978123693436</Real>
-          <Real Name="Y">-135.98024859690165</Real>
+          <Real Name="X">85.180978123693507</Real>
+          <Real Name="Y">-135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-85.180978123693436</Real>
-          <Real Name="Y">135.98024859690165</Real>
+          <Real Name="X">-85.180978123693507</Real>
+          <Real Name="Y">135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-77.289453271564909</Real>
-          <Real Name="Y">-65.195260094596307</Real>
+          <Real Name="X">-77.28945327156498</Real>
+          <Real Name="Y">-65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">77.289453271564909</Real>
-          <Real Name="Y">65.195260094596307</Real>
+          <Real Name="X">77.28945327156498</Real>
+          <Real Name="Y">65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
index 23a02588c49dd388f685be15776fe98e98d2f8c6..d4459e99c04964f5df54d718d8ec2bbba64c7eab 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_16.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANGRES">
     <FEP Name="No">
-      <Real Name="Epot ">4.6119605032157684</Real>
+      <Real Name="Epot ">4.6119605032157782</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">85.180978123693436</Real>
-          <Real Name="Y">-135.98024859690165</Real>
+          <Real Name="X">85.180978123693507</Real>
+          <Real Name="Y">-135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-85.180978123693436</Real>
-          <Real Name="Y">135.98024859690165</Real>
+          <Real Name="X">-85.180978123693507</Real>
+          <Real Name="Y">135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-77.289453271564909</Real>
-          <Real Name="Y">-65.195260094596307</Real>
+          <Real Name="X">-77.28945327156498</Real>
+          <Real Name="Y">-65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">77.289453271564909</Real>
-          <Real Name="Y">65.195260094596307</Real>
+          <Real Name="X">77.28945327156498</Real>
+          <Real Name="Y">65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
index 23a02588c49dd388f685be15776fe98e98d2f8c6..d4459e99c04964f5df54d718d8ec2bbba64c7eab 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
@@ -3,7 +3,7 @@
 <ReferenceData>
   <FunctionType Name="ANGRES">
     <FEP Name="No">
-      <Real Name="Epot ">4.6119605032157684</Real>
+      <Real Name="Epot ">4.6119605032157782</Real>
       <Real Name="dVdlambda ">0</Real>
       <Vector Name="Central shift forces">
         <Real Name="X">0</Real>
@@ -13,23 +13,23 @@
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">85.180978123693436</Real>
-          <Real Name="Y">-135.98024859690165</Real>
+          <Real Name="X">85.180978123693507</Real>
+          <Real Name="Y">-135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-85.180978123693436</Real>
-          <Real Name="Y">135.98024859690165</Real>
+          <Real Name="X">-85.180978123693507</Real>
+          <Real Name="Y">135.98024859690179</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-77.289453271564909</Real>
-          <Real Name="Y">-65.195260094596307</Real>
+          <Real Name="X">-77.28945327156498</Real>
+          <Real Name="Y">-65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
         <Vector>
-          <Real Name="X">77.289453271564909</Real>
-          <Real Name="Y">65.195260094596307</Real>
+          <Real Name="X">77.28945327156498</Real>
+          <Real Name="Y">65.195260094596364</Real>
           <Real Name="Z">0</Real>
         </Vector>
       </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_21.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_21.xml
index b8f2d06956380b62d94cb202ce74e9c15afe627d..8e3c03d584c4e40b55d4788c0ee2faaf274682d2 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_21.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_21.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">26.579798566743317</Real>
-        <Real Name="dVdlambda ">23.299652528861596</Real>
+        <Real Name="dVdlambda ">23.299652528861593</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -31,7 +31,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666942</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -95,7 +95,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933406</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_22.xml
index b8f2d06956380b62d94cb202ce74e9c15afe627d..8e3c03d584c4e40b55d4788c0ee2faaf274682d2 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_22.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_22.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">26.579798566743317</Real>
-        <Real Name="dVdlambda ">23.299652528861596</Real>
+        <Real Name="dVdlambda ">23.299652528861593</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -31,7 +31,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666942</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -95,7 +95,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933406</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_23.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_23.xml
index b8f2d06956380b62d94cb202ce74e9c15afe627d..8e3c03d584c4e40b55d4788c0ee2faaf274682d2 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_23.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_23.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">26.579798566743317</Real>
-        <Real Name="dVdlambda ">23.299652528861596</Real>
+        <Real Name="dVdlambda ">23.299652528861593</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -31,7 +31,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666942</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -95,7 +95,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933406</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_24.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_24.xml
index a7e50248e37698efcbf1e17db70d91e8f672c9f1..1273ab1233f558ee8c70c284ea59c81778358922 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_24.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_24.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">1.8092213764227405</Real>
-        <Real Name="dVdlambda ">5.3908479419282314</Real>
+        <Real Name="dVdlambda ">5.3908479419282305</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -16,22 +16,22 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-50.716911267914547</Real>
+            <Real Name="Z">-50.71691126791454</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-1.2685431937716203</Real>
+            <Real Name="Z">-1.2685431937716132</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">20.025477008852718</Real>
+            <Real Name="Z">20.025477008852711</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">31.959977452833449</Real>
+            <Real Name="Z">31.959977452833442</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">3.6184427528454943</Real>
-        <Real Name="dVdlambda ">-5.3540317545882417</Real>
+        <Real Name="dVdlambda ">-5.3540317545882434</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -80,7 +80,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">101.43382253582921</Real>
+            <Real Name="Z">101.43382253582924</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
@@ -90,12 +90,12 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-40.050954017705479</Real>
+            <Real Name="Z">-40.050954017705493</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-63.91995490566697</Real>
+            <Real Name="Z">-63.919954905666984</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_25.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_25.xml
index a7e50248e37698efcbf1e17db70d91e8f672c9f1..1273ab1233f558ee8c70c284ea59c81778358922 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_25.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_25.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">1.8092213764227405</Real>
-        <Real Name="dVdlambda ">5.3908479419282314</Real>
+        <Real Name="dVdlambda ">5.3908479419282305</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -16,22 +16,22 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-50.716911267914547</Real>
+            <Real Name="Z">-50.71691126791454</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-1.2685431937716203</Real>
+            <Real Name="Z">-1.2685431937716132</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">20.025477008852718</Real>
+            <Real Name="Z">20.025477008852711</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">31.959977452833449</Real>
+            <Real Name="Z">31.959977452833442</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">3.6184427528454943</Real>
-        <Real Name="dVdlambda ">-5.3540317545882417</Real>
+        <Real Name="dVdlambda ">-5.3540317545882434</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -80,7 +80,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">101.43382253582921</Real>
+            <Real Name="Z">101.43382253582924</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
@@ -90,12 +90,12 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-40.050954017705479</Real>
+            <Real Name="Z">-40.050954017705493</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-63.91995490566697</Real>
+            <Real Name="Z">-63.919954905666984</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_26.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_26.xml
index a7e50248e37698efcbf1e17db70d91e8f672c9f1..1273ab1233f558ee8c70c284ea59c81778358922 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_26.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_26.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">1.8092213764227405</Real>
-        <Real Name="dVdlambda ">5.3908479419282314</Real>
+        <Real Name="dVdlambda ">5.3908479419282305</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -16,22 +16,22 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-50.716911267914547</Real>
+            <Real Name="Z">-50.71691126791454</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-1.2685431937716203</Real>
+            <Real Name="Z">-1.2685431937716132</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">20.025477008852718</Real>
+            <Real Name="Z">20.025477008852711</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">31.959977452833449</Real>
+            <Real Name="Z">31.959977452833442</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">3.6184427528454943</Real>
-        <Real Name="dVdlambda ">-5.3540317545882417</Real>
+        <Real Name="dVdlambda ">-5.3540317545882434</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -80,7 +80,7 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">101.43382253582921</Real>
+            <Real Name="Z">101.43382253582924</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
@@ -90,12 +90,12 @@
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-40.050954017705479</Real>
+            <Real Name="Z">-40.050954017705493</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-63.91995490566697</Real>
+            <Real Name="Z">-63.919954905666984</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_3.xml
index a1f85a4220702d3d3f73735d9535dbbc9a407db1..54c8eff4632e736f245661f0b49259e3a023b01b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_3.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">0.6030737921409135</Real>
-        <Real Name="dVdlambda ">1.796949313976077</Real>
+        <Real Name="dVdlambda ">1.7969493139760768</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -15,23 +15,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-45.602685776755756</Real>
+            <Real Name="Y">-45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">45.602685776755756</Real>
+            <Real Name="Y">45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-62.185480604666949</Real>
+            <Real Name="Z">-62.185480604666928</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666949</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">1.2061475842818314</Real>
-        <Real Name="dVdlambda ">-1.784677251529414</Real>
+        <Real Name="dVdlambda ">-1.7846772515294145</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -79,23 +79,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">91.205371553511611</Real>
+            <Real Name="Y">91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-91.205371553511611</Real>
+            <Real Name="Y">-91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">124.37096120933403</Real>
+            <Real Name="Z">124.37096120933407</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933407</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
index a1f85a4220702d3d3f73735d9535dbbc9a407db1..54c8eff4632e736f245661f0b49259e3a023b01b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">0.6030737921409135</Real>
-        <Real Name="dVdlambda ">1.796949313976077</Real>
+        <Real Name="dVdlambda ">1.7969493139760768</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -15,23 +15,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-45.602685776755756</Real>
+            <Real Name="Y">-45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">45.602685776755756</Real>
+            <Real Name="Y">45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-62.185480604666949</Real>
+            <Real Name="Z">-62.185480604666928</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666949</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">1.2061475842818314</Real>
-        <Real Name="dVdlambda ">-1.784677251529414</Real>
+        <Real Name="dVdlambda ">-1.7846772515294145</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -79,23 +79,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">91.205371553511611</Real>
+            <Real Name="Y">91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-91.205371553511611</Real>
+            <Real Name="Y">-91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">124.37096120933403</Real>
+            <Real Name="Z">124.37096120933407</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933407</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_5.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_5.xml
index a1f85a4220702d3d3f73735d9535dbbc9a407db1..54c8eff4632e736f245661f0b49259e3a023b01b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_5.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_5.xml
@@ -5,7 +5,7 @@
     <FEP Name="Yes">
       <Lambda Name="0">
         <Real Name="Epot ">0.6030737921409135</Real>
-        <Real Name="dVdlambda ">1.796949313976077</Real>
+        <Real Name="dVdlambda ">1.7969493139760768</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -15,23 +15,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-45.602685776755756</Real>
+            <Real Name="Y">-45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">45.602685776755756</Real>
+            <Real Name="Y">45.602685776755742</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-62.185480604666949</Real>
+            <Real Name="Z">-62.185480604666928</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666949</Real>
+            <Real Name="Z">62.185480604666928</Real>
           </Vector>
         </Sequence>
       </Lambda>
@@ -69,7 +69,7 @@
       </Lambda>
       <Lambda Name="1">
         <Real Name="Epot ">1.2061475842818314</Real>
-        <Real Name="dVdlambda ">-1.784677251529414</Real>
+        <Real Name="dVdlambda ">-1.7846772515294145</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -79,23 +79,23 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">91.205371553511611</Real>
+            <Real Name="Y">91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
-            <Real Name="Y">-91.205371553511611</Real>
+            <Real Name="Y">-91.20537155351164</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">124.37096120933403</Real>
+            <Real Name="Z">124.37096120933407</Real>
           </Vector>
           <Vector>
             <Real Name="X">0</Real>
             <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933403</Real>
+            <Real Name="Z">-124.37096120933407</Real>
           </Vector>
         </Sequence>
       </Lambda>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
index 9e50c96b95dac09f03c160770c668228b96d5d99..f1096a5e1327cb8eb8f0a6dcefd0f92057f97635 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.9271830717058047</Real>
-        <Real Name="dVdlambda ">3.9872521055800649</Real>
+        <Real Name="Epot ">1.9271830717058103</Real>
+        <Real Name="dVdlambda ">3.9872521055800734</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -14,30 +14,30 @@
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">46.457909236111789</Real>
-            <Real Name="Y">-74.163952872731514</Real>
+            <Real Name="X">46.457909236111824</Real>
+            <Real Name="Y">-74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-46.457909236111789</Real>
-            <Real Name="Y">74.163952872731514</Real>
+            <Real Name="X">-46.457909236111824</Real>
+            <Real Name="Y">74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-42.153852703885491</Real>
-            <Real Name="Y">-35.557650813790936</Real>
+            <Real Name="X">-42.153852703885541</Real>
+            <Real Name="Y">-35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">42.153852703885491</Real>
-            <Real Name="Y">35.557650813790936</Real>
+            <Real Name="X">42.153852703885541</Real>
+            <Real Name="Y">35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>
       </Lambda>
       <Lambda Name="0.5">
         <Real Name="Epot ">0.59331878819816219</Real>
-        <Real Name="dVdlambda ">1.8536025845185251</Real>
+        <Real Name="dVdlambda ">1.8536025845185249</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -47,22 +47,22 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">32.88155198236187</Real>
-            <Real Name="Y">-52.491080888044159</Real>
+            <Real Name="Y">-52.491080888044152</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">-32.88155198236187</Real>
-            <Real Name="Y">52.491080888044159</Real>
+            <Real Name="Y">52.491080888044152</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-29.835266410616512</Real>
-            <Real Name="Y">-25.16666726567896</Real>
+            <Real Name="X">-29.835266410616509</Real>
+            <Real Name="Y">-25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">29.835266410616512</Real>
-            <Real Name="Y">25.16666726567896</Real>
+            <Real Name="X">29.835266410616509</Real>
+            <Real Name="Y">25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml
index 9e50c96b95dac09f03c160770c668228b96d5d99..f1096a5e1327cb8eb8f0a6dcefd0f92057f97635 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_7.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.9271830717058047</Real>
-        <Real Name="dVdlambda ">3.9872521055800649</Real>
+        <Real Name="Epot ">1.9271830717058103</Real>
+        <Real Name="dVdlambda ">3.9872521055800734</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -14,30 +14,30 @@
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">46.457909236111789</Real>
-            <Real Name="Y">-74.163952872731514</Real>
+            <Real Name="X">46.457909236111824</Real>
+            <Real Name="Y">-74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-46.457909236111789</Real>
-            <Real Name="Y">74.163952872731514</Real>
+            <Real Name="X">-46.457909236111824</Real>
+            <Real Name="Y">74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-42.153852703885491</Real>
-            <Real Name="Y">-35.557650813790936</Real>
+            <Real Name="X">-42.153852703885541</Real>
+            <Real Name="Y">-35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">42.153852703885491</Real>
-            <Real Name="Y">35.557650813790936</Real>
+            <Real Name="X">42.153852703885541</Real>
+            <Real Name="Y">35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>
       </Lambda>
       <Lambda Name="0.5">
         <Real Name="Epot ">0.59331878819816219</Real>
-        <Real Name="dVdlambda ">1.8536025845185251</Real>
+        <Real Name="dVdlambda ">1.8536025845185249</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -47,22 +47,22 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">32.88155198236187</Real>
-            <Real Name="Y">-52.491080888044159</Real>
+            <Real Name="Y">-52.491080888044152</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">-32.88155198236187</Real>
-            <Real Name="Y">52.491080888044159</Real>
+            <Real Name="Y">52.491080888044152</Real>
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           </Vector>
           <Vector>
-            <Real Name="X">-29.835266410616512</Real>
-            <Real Name="Y">-25.16666726567896</Real>
+            <Real Name="X">-29.835266410616509</Real>
+            <Real Name="Y">-25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">29.835266410616512</Real>
-            <Real Name="Y">25.16666726567896</Real>
+            <Real Name="X">29.835266410616509</Real>
+            <Real Name="Y">25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml
index 9e50c96b95dac09f03c160770c668228b96d5d99..f1096a5e1327cb8eb8f0a6dcefd0f92057f97635 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_8.xml
@@ -4,8 +4,8 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.9271830717058047</Real>
-        <Real Name="dVdlambda ">3.9872521055800649</Real>
+        <Real Name="Epot ">1.9271830717058103</Real>
+        <Real Name="dVdlambda ">3.9872521055800734</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -14,30 +14,30 @@
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">46.457909236111789</Real>
-            <Real Name="Y">-74.163952872731514</Real>
+            <Real Name="X">46.457909236111824</Real>
+            <Real Name="Y">-74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-46.457909236111789</Real>
-            <Real Name="Y">74.163952872731514</Real>
+            <Real Name="X">-46.457909236111824</Real>
+            <Real Name="Y">74.163952872731585</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-42.153852703885491</Real>
-            <Real Name="Y">-35.557650813790936</Real>
+            <Real Name="X">-42.153852703885541</Real>
+            <Real Name="Y">-35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">42.153852703885491</Real>
-            <Real Name="Y">35.557650813790936</Real>
+            <Real Name="X">42.153852703885541</Real>
+            <Real Name="Y">35.557650813790971</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>
       </Lambda>
       <Lambda Name="0.5">
         <Real Name="Epot ">0.59331878819816219</Real>
-        <Real Name="dVdlambda ">1.8536025845185251</Real>
+        <Real Name="dVdlambda ">1.8536025845185249</Real>
         <Vector Name="Central shift forces">
           <Real Name="X">0</Real>
           <Real Name="Y">0</Real>
@@ -47,22 +47,22 @@
           <Int Name="Length">4</Int>
           <Vector>
             <Real Name="X">32.88155198236187</Real>
-            <Real Name="Y">-52.491080888044159</Real>
+            <Real Name="Y">-52.491080888044152</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
             <Real Name="X">-32.88155198236187</Real>
-            <Real Name="Y">52.491080888044159</Real>
+            <Real Name="Y">52.491080888044152</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-29.835266410616512</Real>
-            <Real Name="Y">-25.16666726567896</Real>
+            <Real Name="X">-29.835266410616509</Real>
+            <Real Name="Y">-25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
           <Vector>
-            <Real Name="X">29.835266410616512</Real>
-            <Real Name="Y">25.16666726567896</Real>
+            <Real Name="X">29.835266410616509</Real>
+            <Real Name="Y">25.166667265678953</Real>
             <Real Name="Z">0</Real>
           </Vector>
         </Sequence>

diff --git a/src/gromacs/math/units.h b/src/gromacs/math/units.h
index 1dcfb3cf95cb3b614cc0e5479af14d2476e34a72..865fd31175994d1a426977af9d2afbca082ce88f 100644 (file)
--- a/src/gromacs/math/units.h
+++ b/src/gromacs/math/units.h
@@ -53,28 +53,28 @@
 #define NM2A (NANO / ANGSTROM)     /* 10.0             */
 #define RAD2DEG (180.0 / M_PI)     /* Conversion       */
 #define DEG2RAD (M_PI / 180.0)     /* id               */
-#define CAL2JOULE (4.184)          /* id               */
-#define E_CHARGE (1.602176565e-19) /* Coulomb, NIST 2010 CODATA */
+#define CAL2JOULE (4.184)          /* Exact definition of the calorie */
+#define E_CHARGE (1.602176634e-19) /* Exact definition, Coulomb NIST 2018 CODATA */
 
-#define AMU (1.660538921e-27)                       /* kg, NIST 2010 CODATA  */
-#define BOLTZMANN (1.3806488e-23)                   /* (J/K, NIST 2010 CODATA */
-#define AVOGADRO (6.02214129e23)                    /* no unit, NIST 2010 CODATA */
+#define AMU (1.66053906660e-27)                     /* kg, NIST 2018 CODATA  */
+#define BOLTZMANN (1.380649e-23)                    /* (J/K, Exact definition, NIST 2018 CODATA */
+#define AVOGADRO (6.02214076e23)                    /* 1/mol, Exact definition, NIST 2018 CODATA */
 #define RGAS (BOLTZMANN * AVOGADRO)                 /* (J/(mol K))  */
 #define BOLTZ (RGAS / KILO)                         /* (kJ/(mol K)) */
 #define FARADAY (E_CHARGE * AVOGADRO)               /* (C/mol)      */
 #define ELECTRONVOLT (E_CHARGE * AVOGADRO / KILO)   /* (kJ/mol)   */
-#define PLANCK1 (6.62606957e-34)                    /* J s, NIST 2010 CODATA */
+#define PLANCK1 (6.62607015e-34)                    /* J/Hz, Exact definition, NIST 2018 CODATA */
 #define PLANCK (PLANCK1 * AVOGADRO / (PICO * KILO)) /* (kJ/mol) ps */
 
-#define EPSILON0_SI (8.854187817e-12) /* F/m,  NIST 2010 CODATA */
+#define EPSILON0_SI (8.8541878128e-12) /* F/m,  NIST 2018 CODATA */
 /* Epsilon in our MD units: (e^2 / Na (kJ nm)) == (e^2 mol/(kJ nm)) */
 #define EPSILON0 ((EPSILON0_SI * NANO * KILO) / (E_CHARGE * E_CHARGE * AVOGADRO))
 
-#define SPEED_OF_LIGHT (2.99792458E05) /* nm/ps, NIST 2010 CODATA */
-#define ATOMICMASS_keV (931494.061)    /* Atomic mass in keV, NIST 2010 CODATA   */
-#define ELECTRONMASS_keV (510.998928)  /* Electron mas in keV, NIST 2010 CODATA  */
+#define SPEED_OF_LIGHT (2.99792458e05)  /* units of nm/ps, Exact definition, NIST 2018 CODATA */
+#define ATOMICMASS_keV (931494.10242)   /* Atomic mass in keV, NIST 2018 CODATA   */
+#define ELECTRONMASS_keV (510.99895000) /* Electron mas in keV, NIST 2018 CODATA  */
 
-#define RYDBERG (1.0973731568539e-02) /* nm^-1, NIST 2010 CODATA */
+#define RYDBERG (1.0973731568160e-02) /* nm^-1, NIST 2018 CODATA */
 
 #define ONE_4PI_EPS0 (1.0 / (4.0 * M_PI * EPSILON0))
 #define FACEL (10.0 * ONE_4PI_EPS0)
@@ -97,7 +97,7 @@
 
 /* to convert AU to MD units: */
 #define HARTREE2KJ ((2.0 * RYDBERG * PLANCK * SPEED_OF_LIGHT) / AVOGADRO)
-#define BOHR2NM (0.052917721092) /* nm^-1, NIST 2010 CODATA */
+#define BOHR2NM (0.0529177210903) /* nm^-1, NIST 2018 CODATA */
 #define HARTREE_BOHR2MD (HARTREE2KJ * AVOGADRO / BOHR2NM)
 
 

diff --git a/src/gromacs/trajectoryanalysis/tests/refdata/SasaModuleTest_BasicTest.xml b/src/gromacs/trajectoryanalysis/tests/refdata/SasaModuleTest_BasicTest.xml
index 90426b0711cb2a940f1c06fd85e8115185b5d538..a71c86d0ccfc774a164f02ae741033ba9737b448 100644 (file)
--- a/src/gromacs/trajectoryanalysis/tests/refdata/SasaModuleTest_BasicTest.xml
+++ b/src/gromacs/trajectoryanalysis/tests/refdata/SasaModuleTest_BasicTest.xml
@@ -1155,7 +1155,7 @@
             <Real Name="Value">2.5541029121676888</Real>
           </DataValue>
           <DataValue>
-            <Real Name="Value">751.52137627960565</Real>
+            <Real Name="Value">751.52144217478644</Real>
           </DataValue>
         </DataValues>
       </DataFrame>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml
index 5a8f1ba94c8cbea20c058927c37b896d49628c9d..fd09dc9409d585e420192ea23d873c53e1bf8c72 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml
@@ -4,11 +4,11 @@
   <Simulation Name="tip3p5">
     <Minimizer Name="steep">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">-9.6231425679441998</Real>
-        <Real Name="Time 1.000000 Step 1 in frame 1">-16.824484254501229</Real>
-        <Real Name="Time 2.000000 Step 2 in frame 2">-27.187878502925926</Real>
-        <Real Name="Time 3.000000 Step 3 in frame 3">-37.906539302378249</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 4">-47.991046443359224</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">-9.6231425554191343</Real>
+        <Real Name="Time 1.000000 Step 1 in frame 1">-16.824484231118198</Real>
+        <Real Name="Time 2.000000 Step 2 in frame 2">-27.187878463117318</Real>
+        <Real Name="Time 3.000000 Step 3 in frame 3">-37.906539245389411</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 4">-47.991046367107081</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml
index 8f66944976d29968bd1457b62808c4e40fb3e653..9fce43c98dc7f572fc8fc619508c64f5f3ea11e2 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml
@@ -4,9 +4,9 @@
   <Simulation Name="tip3p5">
     <Minimizer Name="cg">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">-9.6231425679441998</Real>
-        <Real Name="Time 0.000000 Step 0 in frame 1">-14.332060088206859</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 2">-55.862253955236056</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">-9.6231425554191343</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 1">-14.33206006880048</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 2">-55.862253863329045</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml
index b6322282bd60d39b8dfd6f0409b889f5cf3b0520..736ec3faae8e2c71cb6ea4a645b54cd2b9df2f12 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml
@@ -4,11 +4,11 @@
   <Simulation Name="glycine_vacuo">
     <Minimizer Name="steep">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">2188.6237281397243</Real>
-        <Real Name="Time 1.000000 Step 1 in frame 1">1675.0453966455655</Real>
-        <Real Name="Time 2.000000 Step 2 in frame 2">1195.8320906920646</Real>
-        <Real Name="Time 3.000000 Step 3 in frame 3">739.9882576159057</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 4">319.37689948961605</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">2188.6237283779924</Real>
+        <Real Name="Time 1.000000 Step 1 in frame 1">1675.0453968909394</Real>
+        <Real Name="Time 2.000000 Step 2 in frame 2">1195.8320909425499</Real>
+        <Real Name="Time 3.000000 Step 3 in frame 3">739.9882578718873</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 4">319.37689975152063</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml
index 10da56fa46cc11ca2434cae926feafa93377331b..8407355d494d192340793cf23e8bca95508f64f5 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml
@@ -4,9 +4,9 @@
   <Simulation Name="glycine_vacuo">
     <Minimizer Name="cg">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">2188.6237281397243</Real>
-        <Real Name="Time 0.000000 Step 0 in frame 1">1842.8583301483945</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 2">151.7430178757935</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">2188.6237283779924</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 1">1842.8583303894229</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 2">151.74301814092519</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml
index a545eb2eada337cb09fd2880ee2f8630611e3528..728fbd816e831eb41aeebfcbb9a25ea85ab95b82 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml
@@ -4,9 +4,9 @@
   <Simulation Name="alanine_vsite_vacuo">
     <Minimizer Name="steep">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">-133.03444555671706</Real>
-        <Real Name="Time 1.000000 Step 1 in frame 1">-144.65547897475835</Real>
-        <Real Name="Time 3.000000 Step 3 in frame 2">-156.9841940951402</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">-133.0344453241197</Real>
+        <Real Name="Time 1.000000 Step 1 in frame 1">-144.65547871521278</Real>
+        <Real Name="Time 3.000000 Step 3 in frame 2">-156.98419384827605</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml
index 2b967034d9bf7a4c9b839b82c8590d199462d067..a027ae079672b6fe8d5bb0a1f501c3db4aee638e 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml
@@ -4,9 +4,9 @@
   <Simulation Name="alanine_vsite_vacuo">
     <Minimizer Name="cg">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">-133.03444555671706</Real>
-        <Real Name="Time 0.000000 Step 0 in frame 1">-147.76071249343909</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 2">-169.41077894123521</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">-133.0344453241197</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 1">-147.76071225273063</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 2">-169.41077867818547</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml
index f79a04c05b2a19ec32d28a2682c49135f300ddb5..701428e1f7cdbe84a24908418cb78bb4c4efb35f 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml
@@ -4,11 +4,11 @@
   <Simulation Name="glycine_no_constraints_vacuo">
     <Minimizer Name="steep">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786482024485</Real>
-        <Real Name="Time 1.000000 Step 1 in frame 1">1676.9767708823963</Real>
-        <Real Name="Time 2.000000 Step 2 in frame 2">1197.7060676659407</Real>
-        <Real Name="Time 3.000000 Step 3 in frame 3">741.59906676238325</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 4">319.39548462989205</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786484424182</Real>
+        <Real Name="Time 1.000000 Step 1 in frame 1">1676.97677112871</Real>
+        <Real Name="Time 2.000000 Step 2 in frame 2">1197.7060679167112</Real>
+        <Real Name="Time 3.000000 Step 3 in frame 3">741.59906701828936</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 4">319.39548489151747</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml
index 8bf99c79f658c1aae63589a2859a338352c6433b..613695411b50151687c6f9289fb1ecde7f434e63 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml
@@ -4,9 +4,9 @@
   <Simulation Name="glycine_no_constraints_vacuo">
     <Minimizer Name="cg">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786482024485</Real>
-        <Real Name="Time 0.000000 Step 0 in frame 1">1848.1873657020258</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 2">156.25879363422524</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786484424182</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 1">1848.1873659444766</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 2">156.25879389947937</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml
index 9db995ac38389dee76a5fd1d7beaeee2aa0d1123..80ec8d537980b44fea4c18d727b05b9c90434a67 100644 (file)
--- a/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml
+++ b/src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml
@@ -4,9 +4,9 @@
   <Simulation Name="glycine_no_constraints_vacuo">
     <Minimizer Name="l-bfgs">
       <Energy Name="Potential">
-        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786482024485</Real>
-        <Real Name="Time 0.000000 Step 0 in frame 1">1848.1873657020258</Real>
-        <Real Name="Time 4.000000 Step 4 in frame 2">561.1160975330763</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 0">2195.7786484424182</Real>
+        <Real Name="Time 0.000000 Step 0 in frame 1">1848.1873659444766</Real>
+        <Real Name="Time 4.000000 Step 4 in frame 2">561.11609779420291</Real>
       </Energy>
     </Minimizer>
   </Simulation>

diff --git a/src/programs/mdrun/tests/refdata/NormalModesWorks_NormalModesTest_WithinTolerances_4.xml b/src/programs/mdrun/tests/refdata/NormalModesWorks_NormalModesTest_WithinTolerances_4.xml
index d267b8ff5a15c5388e204ba5a584330c798e962d..958fd43ea3e92f8d5ce68b80871d8e433624a50c 100644 (file)
--- a/src/programs/mdrun/tests/refdata/NormalModesWorks_NormalModesTest_WithinTolerances_4.xml
+++ b/src/programs/mdrun/tests/refdata/NormalModesWorks_NormalModesTest_WithinTolerances_4.xml
@@ -11,42 +11,42 @@
         <Sequence Name="Row0">
           <Int Name="Length">2</Int>
           <Real>7</Real>
-          <Real>284.327</Real>
+          <Real>284.239</Real>
         </Sequence>
         <Sequence Name="Row1">
           <Int Name="Length">2</Int>
           <Real>8</Real>
-          <Real>526.814</Real>
+          <Real>526.766</Real>
         </Sequence>
         <Sequence Name="Row2">
           <Int Name="Length">2</Int>
           <Real>9</Real>
-          <Real>2029.22</Real>
+          <Real>2029.03</Real>
         </Sequence>
         <Sequence Name="Row3">
           <Int Name="Length">2</Int>
           <Real>10</Real>
-          <Real>5524.43</Real>
+          <Real>5524.38</Real>
         </Sequence>
         <Sequence Name="Row4">
           <Int Name="Length">2</Int>
           <Real>11</Real>
-          <Real>8944.04</Real>
+          <Real>8944.1</Real>
         </Sequence>
         <Sequence Name="Row5">
           <Int Name="Length">2</Int>
           <Real>12</Real>
-          <Real>9695.26</Real>
+          <Real>9695.54</Real>
         </Sequence>
         <Sequence Name="Row6">
           <Int Name="Length">2</Int>
           <Real>13</Real>
-          <Real>13450.1</Real>
+          <Real>13450.3</Real>
         </Sequence>
         <Sequence Name="Row7">
           <Int Name="Length">2</Int>
           <Real>14</Real>
-          <Real>40808.3</Real>
+          <Real>40809</Real>
         </Sequence>
         <Sequence Name="Row8">
           <Int Name="Length">2</Int>

diff --git a/src/programs/mdrun/tests/simulator.cpp b/src/programs/mdrun/tests/simulator.cpp
index f49d0bb55dd2136207a7046cbb683fc401d4db37..b1f9830931257e0285b34b34c88be63989064204 100644 (file)
--- a/src/programs/mdrun/tests/simulator.cpp
+++ b/src/programs/mdrun/tests/simulator.cpp
@@ -103,8 +103,8 @@ TEST_P(SimulatorComparisonTest, WithinTolerances)
                                                 tcoupling.c_str(), pcoupling.c_str());
 
     EnergyTermsToCompare energyTermsToCompare{ {
-            { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 40) },
-            { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 40) },
+            { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 80) },
+            { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 80) },
             { interaction_function[F_PRES].longname,
               relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
     } };
@@ -114,9 +114,9 @@ TEST_P(SimulatorComparisonTest, WithinTolerances)
         // Without constraints, we can be more strict
         energyTermsToCompare = { {
                 { interaction_function[F_EPOT].longname,
-                  relativeToleranceAsPrecisionDependentUlp(10.0, 24, 40) },
+                  relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
                 { interaction_function[F_EKIN].longname,
-                  relativeToleranceAsPrecisionDependentUlp(10.0, 24, 40) },
+                  relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
                 { interaction_function[F_PRES].longname,
                   relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.001, 0.0001) },
         } };