From: Magnus Lundborg <magnus.lundborg@scilifelab.se>
Date: Fri, 17 Sep 2021 07:20:43 +0000 (+0200)
Subject: [RFC] Change nonbonded-fep-test reference data to analytical Ewald
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7afd3ea76d5d3610cfa49dfab3dc802ac4d2a007;p=alexxy%2Fgromacs.git

[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 359af0f238..3ffc4d9ab1 100644
--- 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 47ea9c0230..9ec872321a 100644
--- 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"?>
 <ReferenceData>
   <Real Name="EVdw ">11.244864181870648</Real>
-  <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>
     <Vector>
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-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
+      <Real Name="X">-209.02696105480408</Real>
+      <Real Name="Y">-313.5404415822058</Real>
+      <Real Name="Z">418.05392210960781</Real>
     </Vector>
     <Vector>
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-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
+      <Real Name="X">-40.82809656232098</Real>
+      <Real Name="Y">-61.242144843481384</Real>
+      <Real Name="Z">-81.656193124641874</Real>
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     <Vector>
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-      <Real Name="Y">61.242204055033781</Real>
-      <Real Name="Z">81.656272073378346</Real>
+      <Real Name="X">40.828096562320937</Real>
+      <Real Name="Y">61.242144843481427</Real>
+      <Real Name="Z">81.656193124641874</Real>
     </Vector>
     <Vector>
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-      <Real Name="Y">313.54049791912661</Real>
-      <Real Name="Z">-418.05399722550226</Real>
+      <Real Name="X">209.02696105480413</Real>
+      <Real Name="Y">313.54044158220574</Real>
+      <Real Name="Z">-418.05392210960781</Real>
     </Vector>
   </Sequence>
   <Shift-Forces Name="Shift-forces">
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-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
+      <Real Name="X">-209.02696105480408</Real>
+      <Real Name="Y">-313.5404415822058</Real>
+      <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 47ea9c0230..9ec872321a 100644
--- 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>
   <Real Name="EVdw ">11.244864181870648</Real>
-  <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>
     <Vector>
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-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
+      <Real Name="X">-209.02696105480408</Real>
+      <Real Name="Y">-313.5404415822058</Real>
+      <Real Name="Z">418.05392210960781</Real>
     </Vector>
     <Vector>
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-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
+      <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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     </Vector>
     <Vector>
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-      <Real Name="Y">313.54049791912661</Real>
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+      <Real Name="X">209.02696105480413</Real>
+      <Real Name="Y">313.54044158220574</Real>
+      <Real Name="Z">-418.05392210960781</Real>
     </Vector>
   </Sequence>
   <Shift-Forces Name="Shift-forces">
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-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
+      <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 6f31f86b81..2621705e59 100644
--- 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>
   <Real Name="EVdw ">11.244864181870655</Real>
-  <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">
     <Int Name="Length">4</Int>
     <Vector>
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-      <Real Name="Y">-313.54049791912678</Real>
-      <Real Name="Z">418.05399722550248</Real>
+      <Real Name="X">-209.02696105480416</Real>
+      <Real Name="Y">-313.54044158220591</Real>
+      <Real Name="Z">418.05392210960798</Real>
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     <Vector>
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-      <Real Name="Y">-61.242204055033682</Real>
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+      <Real Name="X">40.828096562320901</Real>
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+      <Real Name="X">209.02696105480422</Real>
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   <Shift-Forces Name="Shift-forces">
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-      <Real Name="Y">-313.54049791912678</Real>
-      <Real Name="Z">418.05399722550248</Real>
+      <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 02025451ab..a47453d614 100644
--- 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>
   <Real Name="EVdw ">11.244864181870655</Real>
-  <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">
     <Int Name="Length">4</Int>
     <Vector>
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-      <Real Name="Y">-313.54049791912678</Real>
-      <Real Name="Z">418.05399722550248</Real>
+      <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_28.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml
index 4b877de28d..f3d182d973 100644
--- 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>
+  <Real Name="dVdlCoul ">60.447382846936364</Real>
   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
   <Sequence Name="Forces">
     <Int Name="Length">4</Int>
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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 4b877de28d..f3d182d973 100644
--- 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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   <Real Name="ECoul ">-61.20791980865792</Real>
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   <Real Name="dVdlVdw ">-7.1291612299081022</Real>
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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 a91ddbd94f..a87d688d53 100644
--- 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 dddf605d99..3a9419c2ea 100644
--- 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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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 60b2660c74..e893fdf240 100644
--- 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="dVdlVdw ">-7.1291612299081022</Real>
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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 60b2660c74..e893fdf240 100644
--- 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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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 1396356606..dd2905e0e1 100644
--- 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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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 566fe07a5e..f827e25f2e 100644
--- 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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