Compute correct dV/dl when nstcalcenergy % nstdhdl != 0

[alexxy/gromacs.git] / src / programs / mdrun / tests / refdata / FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml

diff --git a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml
index 3a7c8f07b4e139b0c3091824d7e81562808629c2..803bd5b8846eb20c69725afeb7737f91b415b4b2 100644 (file)
--- a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml
+++ b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml
@@ -3,25 +3,25 @@
 <ReferenceData>
   <Energy Name="dVremain/dl">
     <Real Name="Time 0.000000 Step 0 in frame 0">-3.1579660938449625</Real>
-    <Real Name="Time 0.001000 Step 1 in frame 1">-1.3188339027226335</Real>
-    <Real Name="Time 0.002000 Step 2 in frame 2">-1.6902674141103669</Real>
-    <Real Name="Time 0.003000 Step 3 in frame 3">-2.065972216158511</Real>
-    <Real Name="Time 0.004000 Step 4 in frame 4">-2.4364635733905211</Real>
+    <Real Name="Time 0.001000 Step 1 in frame 1">-3.3263559383544492</Real>
+    <Real Name="Time 0.002000 Step 2 in frame 2">-3.5297738469817119</Real>
+    <Real Name="Time 0.003000 Step 3 in frame 3">-3.7699659233410867</Real>
+    <Real Name="Time 0.004000 Step 4 in frame 4">-4.0424294615879877</Real>
     <Real Name="Time 0.005000 Step 5 in frame 5">-4.3398527356411449</Real>
-    <Real Name="Time 0.006000 Step 6 in frame 6">-3.1194658092876857</Real>
-    <Real Name="Time 0.007000 Step 7 in frame 7">-3.4042013082674414</Real>
-    <Real Name="Time 0.008000 Step 8 in frame 8">-3.6326936955919646</Real>
-    <Real Name="Time 0.009000 Step 9 in frame 9">-3.7937071042052284</Real>
+    <Real Name="Time 0.006000 Step 6 in frame 6">-4.649317374841524</Real>
+    <Real Name="Time 0.007000 Step 7 in frame 7">-4.9561346677898781</Real>
+    <Real Name="Time 0.008000 Step 8 in frame 8">-5.2452260403174771</Real>
+    <Real Name="Time 0.009000 Step 9 in frame 9">-5.5025783945027662</Real>
     <Real Name="Time 0.010000 Step 10 in frame 10">-5.7160414056179887</Real>
-    <Real Name="Time 0.011000 Step 11 in frame 11">-3.8891904319258441</Real>
-    <Real Name="Time 0.012000 Step 12 in frame 12">-3.8254887801389725</Real>
-    <Real Name="Time 0.013000 Step 13 in frame 13">-3.6971812947220655</Real>
-    <Real Name="Time 0.014000 Step 14 in frame 14">-3.5174690125367767</Real>
+    <Real Name="Time 0.011000 Step 11 in frame 11">-5.8749717165020394</Real>
+    <Real Name="Time 0.012000 Step 12 in frame 12">-5.9714574621282077</Real>
+    <Real Name="Time 0.013000 Step 13 in frame 13">-5.997325778336636</Real>
+    <Real Name="Time 0.014000 Step 14 in frame 14">-5.9464127736573493</Real>
     <Real Name="Time 0.015000 Step 15 in frame 15">-5.8137779498665916</Real>
-    <Real Name="Time 0.016000 Step 16 in frame 16">-3.0640599938031565</Real>
-    <Real Name="Time 0.017000 Step 17 in frame 17">-2.8225079022374975</Real>
-    <Real Name="Time 0.018000 Step 18 in frame 18">-2.58958906692069</Real>
-    <Real Name="Time 0.019000 Step 19 in frame 19">-2.3754573412968494</Real>
+    <Real Name="Time 0.016000 Step 16 in frame 16">-5.6005130698418695</Real>
+    <Real Name="Time 0.017000 Step 17 in frame 17">-5.3144092175967765</Real>
+    <Real Name="Time 0.018000 Step 18 in frame 18">-4.9713419546830684</Real>
+    <Real Name="Time 0.019000 Step 19 in frame 19">-4.5938561034716328</Real>
     <Real Name="Time 0.020000 Step 20 in frame 20">-4.2074420039982288</Real>
   </Energy>
   <Energy Name="Potential">