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

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

diff --git a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml
index 2facbf4dbc8c4c4d7e5571587a239e46357534f0..ca6bb535a4f98f6961f1afff0f8ce53c06edbca6 100644 (file)
--- a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml
+++ b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml
@@ -3,25 +3,25 @@
 <ReferenceData>
   <Energy Name="dVremain/dl">
     <Real Name="Time 0.000000 Step 0 in frame 0">-403.06497</Real>
-    <Real Name="Time 0.001000 Step 1 in frame 1">-237.70979</Real>
-    <Real Name="Time 0.002000 Step 2 in frame 2">-243.32495</Real>
-    <Real Name="Time 0.003000 Step 3 in frame 3">-250.16142</Real>
-    <Real Name="Time 0.004000 Step 4 in frame 4">-258.12186</Real>
+    <Real Name="Time 0.001000 Step 1 in frame 1">-253.96687</Real>
+    <Real Name="Time 0.002000 Step 2 in frame 2">-259.92755</Real>
+    <Real Name="Time 0.003000 Step 3 in frame 3">-267.07382</Real>
+    <Real Name="Time 0.004000 Step 4 in frame 4">-275.30872</Real>
     <Real Name="Time 0.005000 Step 5 in frame 5">-284.49344</Real>
-    <Real Name="Time 0.006000 Step 6 in frame 6">-276.80606</Real>
-    <Real Name="Time 0.007000 Step 7 in frame 7">-287.13171</Real>
-    <Real Name="Time 0.008000 Step 8 in frame 8">-297.80124</Real>
-    <Real Name="Time 0.009000 Step 9 in frame 9">-308.57797</Real>
+    <Real Name="Time 0.006000 Step 6 in frame 6">-294.45142</Real>
+    <Real Name="Time 0.007000 Step 7 in frame 7">-304.96317</Real>
+    <Real Name="Time 0.008000 Step 8 in frame 8">-315.78943</Real>
+    <Real Name="Time 0.009000 Step 9 in frame 9">-326.6861</Real>
     <Real Name="Time 0.010000 Step 10 in frame 10">-337.42145</Real>
-    <Real Name="Time 0.011000 Step 11 in frame 11">-329.5708</Real>
-    <Real Name="Time 0.012000 Step 12 in frame 12">-339.44519</Real>
-    <Real Name="Time 0.013000 Step 13 in frame 13">-348.76297</Real>
-    <Real Name="Time 0.014000 Step 14 in frame 14">-357.4845</Real>
+    <Real Name="Time 0.011000 Step 11 in frame 11">-347.81171</Real>
+    <Real Name="Time 0.012000 Step 12 in frame 12">-357.68927</Real>
+    <Real Name="Time 0.013000 Step 13 in frame 13">-366.96466</Real>
+    <Real Name="Time 0.014000 Step 14 in frame 14">-375.59464</Real>
     <Real Name="Time 0.015000 Step 15 in frame 15">-383.57996</Real>
-    <Real Name="Time 0.016000 Step 16 in frame 16">-373.22916</Real>
-    <Real Name="Time 0.017000 Step 17 in frame 17">-380.39816</Real>
-    <Real Name="Time 0.018000 Step 18 in frame 18">-387.23053</Real>
-    <Real Name="Time 0.019000 Step 19 in frame 19">-393.83496</Real>
+    <Real Name="Time 0.016000 Step 16 in frame 16">-391.0011</Real>
+    <Real Name="Time 0.017000 Step 17 in frame 17">-397.92001</Real>
+    <Real Name="Time 0.018000 Step 18 in frame 18">-404.45468</Real>
+    <Real Name="Time 0.019000 Step 19 in frame 19">-410.71732</Real>
     <Real Name="Time 0.020000 Step 20 in frame 20">-416.82217</Real>
   </Energy>
   <Energy Name="Potential">