[RFC] Change nonbonded-fep-test reference data to analytical Ewald

The nonbonded-fep-test reference data for Ewald type interactions
was generated using tabulated interactions. There have a max error
of 0.1*ewald_trol=1e-6. In preparation for the switch to analytical
corrections, the reference data is now generated with analytical
corrections. The required a tolerance in double precision of 1e-6.

diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
index 359af0f2380301084e5976d43582f32de482ecdb..3ffc4d9ab131f5d5b4a1a51c3994dd4ed09b9d05 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -411,8 +411,12 @@ protected:
         softcoreAlpha_   = std::get<3>(GetParam());
         softcoreCoulomb_ = std::get<4>(GetParam());
 
+        // Note that the reference data for Ewald type interactions has been generated
+        // with accurate analytical approximations for the long-range corrections.
+        // When the free-energy kernel switches from tabulated to analytical corrections,
+        // the double precision tolerance can be tightend to 1e-11.
         test::FloatingPointTolerance tolerance(
-                input_.floatToler, input_.doubleToler, 1.0e-6, 1.0e-12, 10000, 100, false);
+                input_.floatToler, input_.doubleToler, 1.0e-6, 1.0e-6, 10000, 100, false);
         checker_.setDefaultTolerance(tolerance);
     }
 

diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml
index 47ea9c023057547c3ead468e496ef64abc5b8f9b..9ec872321aa435b38a6cb064a2857a78238156c7 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml
@@ -2,37 +2,37 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
+  <Real Name="ECoul ">-91.431611236311795</Real>
+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
   <Sequence Name="Forces">
     <Int Name="Length">4</Int>
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-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
+      <Real Name="X">-209.02696105480408</Real>
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-      <Real Name="Y">-61.242204055033739</Real>
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-      <Real Name="Y">61.242204055033781</Real>
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+      <Real Name="X">40.828096562320937</Real>
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-      <Real Name="Y">313.54049791912661</Real>
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+      <Real Name="X">209.02696105480413</Real>
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+      <Real Name="X">-209.02696105480408</Real>
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+      <Real Name="Z">418.05392210960781</Real>
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   </Shift-Forces>
 </ReferenceData>

diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml
index 47ea9c023057547c3ead468e496ef64abc5b8f9b..9ec872321aa435b38a6cb064a2857a78238156c7 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml
@@ -2,37 +2,37 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
+  <Real Name="ECoul ">-91.431611236311795</Real>
+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
   <Sequence Name="Forces">
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-      <Real Name="Y">-313.54049791912666</Real>
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+      <Real Name="X">-209.02696105480408</Real>
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+      <Real Name="X">-40.82809656232098</Real>
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-      <Real Name="Y">61.242204055033781</Real>
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+      <Real Name="X">40.828096562320937</Real>
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+      <Real Name="X">209.02696105480413</Real>
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+      <Real Name="X">-209.02696105480408</Real>
+      <Real Name="Y">-313.5404415822058</Real>
+      <Real Name="Z">418.05392210960781</Real>
     </Vector>
   </Shift-Forces>
 </ReferenceData>

diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml
index 6f31f86b817cb9aabd49bcfd1c09081a9f118b3c..2621705e59aa77105e962c09680e09a4496f5c4d 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml
@@ -2,37 +2,37 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">51.055517365549605</Real>
+  <Real Name="ECoul ">-91.431611236311795</Real>
+  <Real Name="dVdlCoul ">51.0555173842057</Real>
   <Real Name="dVdlVdw ">-18.644737807620768</Real>
   <Sequence Name="Forces">
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-      <Real Name="Y">-313.54049791912678</Real>
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+      <Real Name="X">-209.02696105480416</Real>
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+      <Real Name="X">-209.02696105480416</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml
index 02025451abf3906d75a51ad9638eec7c57939d8a..a47453d61461bdb48cfd20c4510b21cadaa7c742 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml
@@ -2,37 +2,37 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
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-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
+  <Real Name="ECoul ">-91.431611236311795</Real>
+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-18.031583913092721</Real>
   <Sequence Name="Forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml
index 4b877de28df3caca1e949296c8887932ba7a448e..f3d182d973dc01507c06887b654ababf136f755d 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml
@@ -3,36 +3,36 @@
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   <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml
index 4b877de28df3caca1e949296c8887932ba7a448e..f3d182d973dc01507c06887b654ababf136f755d 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml
@@ -3,36 +3,36 @@
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml
index a91ddbd94f41fc37b8a6ba9ac88dbeaaf9c541f2..a87d688d53bea7fcd4f19d0657a2476d57343077 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml
@@ -3,36 +3,36 @@
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml
index dddf605d99e8b77c559dcb2996eb69a47c84152d..3a9419c2eaa70eb618cbbcc6e8a351e116406369 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml
@@ -3,36 +3,36 @@
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   <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-5.8511380489996379</Real>
   <Sequence Name="Forces">
     <Int Name="Length">4</Int>
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+      <Real Name="X">-78.08963814735273</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml
index 60b2660c74bf5d004dc1f38a401b788e168aea87..e893fdf2408d2b3796ade166c2da80be5e391fe7 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml
@@ -3,14 +3,14 @@
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   <Real Name="ECoul ">-30.9842283945178</Real>
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+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
   <Sequence Name="Forces">
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml
index 60b2660c74bf5d004dc1f38a401b788e168aea87..e893fdf2408d2b3796ade166c2da80be5e391fe7 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml
@@ -3,14 +3,14 @@
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+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml
index 139635660690e9ded08fe40fa22c60bc102c3061..dd2905e0e159f7ec0c1d0be92e2083c08f34c4d4 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml
@@ -3,14 +3,14 @@
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   <Real Name="ECoul ">-30.9842283945178</Real>
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+  <Real Name="dVdlCoul ">72.78603197000632</Real>
   <Real Name="dVdlVdw ">-1.6552057559765398</Real>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml
index 566fe07a5eab690b18f13c3d9c23e60fdaad16ba..f827e25f2edf4c83fc13ddbe2d9bfc2ea8fb0554 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml
+++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml
@@ -3,14 +3,14 @@
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+  <Real Name="dVdlCoul ">60.447382846936364</Real>
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