Don't test for pressure in replica exchange regression

Pressure is not reproducible enough to have reliable regression tests.
The failures described in #3976 happen on step 0, so are independent
of replica exchange.

This change replaces testing for the pressure by testing for the
volume, where possible.

Fixes #3976

diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_d.xml
index 73948dfec43001ebdb3b374f5887b4353bf790e7..cb11b561011f6ee49482d135580d4d0fd3a43ed4 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_d.xml
@@ -43,6 +43,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562600160298169</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.4533416426810541</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.4533416426810541</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.4533416426810541</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.4533416426810541</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.4529787145135691</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.4529787145135691</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.4529787145135691</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.4529787145135691</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.4529787145135691</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.4529787145135691</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.4538482476891659</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.4538482476891659</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.4485400874407262</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.4485400874407262</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.4485400874407262</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.4485400874407262</Real>
+    </Energy>
     <Energy Name="Conserved En.">
       <Real Name="Time 0.000000 Step 0 in frame 0">19.965980763101982</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">19.968485132887469</Real>
@@ -81,25 +100,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">40.192135457052792</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">41.052095456233836</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">-6.3137732416227168</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">3.4913009590087114</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">-21.513598414928335</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">-12.680642958441304</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">-15.749360142853297</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">35.083045916201726</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">33.689652711305762</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">31.862728225877088</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">29.626967458013372</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">27.014870459573626</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">48.986670524436754</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">42.350181584878293</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">45.793920178962161</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-43.185414013170067</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-44.411901317656593</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">-11.27604737989688</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">-12.846172947281515</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733645337667848</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-10.160837447757904</Real>
@@ -892,6 +892,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562600160298169</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.4529787145135691</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.4529787145135691</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.4529787145135691</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.4529787145135691</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.4533416426810541</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.4533416426810541</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.4533416426810541</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.4533416426810541</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.435455098231774</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.435455098231774</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.4485400874407262</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.4485400874407262</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.4538482476891659</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.4538482476891659</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.4538482476891659</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.4538482476891659</Real>
+    </Energy>
     <Energy Name="Conserved En.">
       <Real Name="Time 0.000000 Step 0 in frame 0">18.408310287007204</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">18.410387032708318</Real>
@@ -930,25 +949,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">39.271052675561073</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">40.742969067432419</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">0.99376713384149673</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">14.778413236755503</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">23.649907759078982</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">36.502936065570516</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">36.024949642315839</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-19.28190395399994</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-23.264528241793894</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-27.666869415240203</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-32.437209138243752</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-14.297182483282214</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-40.574266747396251</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-92.868495163381667</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">9.2758510953728806</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">38.811434819143599</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">35.158955681392037</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">31.510054027716425</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">27.950713760793064</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733645337667848</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.5675568453414339</Real>
@@ -1741,6 +1741,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562600160298169</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.4695777870702642</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.4695777870702642</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.4695777870702642</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.4695777870702642</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.435455098231774</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.435455098231774</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.435455098231774</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.435455098231774</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.4533416426810541</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.4533416426810541</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.459691092086767</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.459691092086767</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.4663501707731443</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.4663501707731443</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.4663501707731443</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.4663501707731443</Real>
+    </Energy>
     <Energy Name="Conserved En.">
       <Real Name="Time 0.000000 Step 0 in frame 0">29.53844318588936</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">29.539758018106781</Real>
@@ -1779,25 +1798,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">45.40637814873908</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">46.415231860038659</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">1.8986811140908912</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">-48.888376867569953</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">56.394472114353995</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">5.250731516182479</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">5.7958236808948032</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-14.359660724366606</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-14.048647568477634</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-13.938387470418499</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-14.021810939704027</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-37.497771854385576</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-42.740953476475674</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-72.955128575619369</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-28.359395543287704</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-5.6657442422432212</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-8.6145658817465574</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">13.225103698954934</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">9.9419307576593159</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733645337667848</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.4290403927877016</Real>
@@ -2589,6 +2589,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562600160298169</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.435455098231774</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.435455098231774</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.435455098231774</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.435455098231774</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.4695777870702642</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.4695777870702642</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.4695777870702642</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.4695777870702642</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.4695777870702642</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.4695777870702642</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.4663501707731443</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.4663501707731443</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.459691092086767</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.459691092086767</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.459691092086767</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.459691092086767</Real>
+    </Energy>
     <Energy Name="Conserved En.">
       <Real Name="Time 0.000000 Step 0 in frame 0">25.771154963006502</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">25.802683538690612</Real>
@@ -2627,25 +2646,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">49.45868541276355</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">50.591120104677586</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">-19.900522847189276</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">63.904177186322961</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">-98.451165557658797</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">-15.642697577522114</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">-14.884546607292416</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">5.9858335733275778</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">5.8132372818388278</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">5.2722183256164028</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">4.3593247392746646</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">3.0744489882981156</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">1.4219641656567887</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">12.055371492062156</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-15.595569833908172</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-58.045512441315971</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-62.339221244806673</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">-65.895861371044603</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">-42.832758714755641</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733645337667848</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.5844408731034427</Real>

diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_s.xml
index 824db160a2ffdc4aa02411a4a2beea2871a558d7..5aeca614913a42bd1e09cabc948d2ab5cd52dd92 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_s.xml
@@ -43,6 +43,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562597</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.453341</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.453341</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.453341</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.453341</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.4529777</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.4529777</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.4529777</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.4529777</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.4529777</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.4529777</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.4538479</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.4538479</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.4485397</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.4485397</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.4485397</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.4485397</Real>
+    </Energy>
     <Energy Name="Conserved En.">
       <Real Name="Time 0.000000 Step 0 in frame 0">19.965948</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">19.968513</Real>
@@ -81,25 +100,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">40.192192</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">41.052174</Real>
     </Energy>
-    <Energy Name="Pressure">
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-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673418</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-10.160834</Real>
@@ -892,6 +892,25 @@ Repl  0.0000  0.3333  0.0000  0.6667  2
 Repl  0.0000  0.0000  0.6667  0.3333  3
 ]]></String>
     </ReplExOutput>
+    <Energy Name="Volume">
+      <Real Name="Time 0.000000 Step 0 in frame 0">6.4562597</Real>
+      <Real Name="Time 0.001000 Step 1 in frame 1">6.4529777</Real>
+      <Real Name="Time 0.002000 Step 2 in frame 2">6.4529777</Real>
+      <Real Name="Time 0.003000 Step 3 in frame 3">6.4529777</Real>
+      <Real Name="Time 0.004000 Step 4 in frame 4">6.4529777</Real>
+      <Real Name="Time 0.005000 Step 5 in frame 5">6.453341</Real>
+      <Real Name="Time 0.006000 Step 6 in frame 6">6.453341</Real>
+      <Real Name="Time 0.007000 Step 7 in frame 7">6.453341</Real>
+      <Real Name="Time 0.008000 Step 8 in frame 8">6.453341</Real>
+      <Real Name="Time 0.009000 Step 9 in frame 9">6.4354539</Real>
+      <Real Name="Time 0.010000 Step 10 in frame 10">6.4354539</Real>
+      <Real Name="Time 0.011000 Step 11 in frame 11">6.4485397</Real>
+      <Real Name="Time 0.012000 Step 12 in frame 12">6.4485397</Real>
+      <Real Name="Time 0.013000 Step 13 in frame 13">6.4538479</Real>
+      <Real Name="Time 0.014000 Step 14 in frame 14">6.4538479</Real>
+      <Real Name="Time 0.015000 Step 15 in frame 15">6.4538479</Real>
+      <Real Name="Time 0.016000 Step 16 in frame 16">6.4538479</Real>
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_d.xml
index b0cffec6c6c9768942d1cf48fd3bd195b8a6d2e2..61185b270f64766dcbfd94fd78a6b5adcc33864c 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_s.xml
index cde2d0fd9f3a92c4989a3fbf35991309513d1c9b..59520897e460eac51cce9db73cb7d3106d0f7fc1 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_s.xml
@@ -41,6 +41,25 @@ Repl  0.3333  0.6667  0
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
index a9d603dd20d11d1b42c2fd0b05d0ee8af10eabf7..c4ef60dd2c3acb9d8c60c85bec9b271391f2d4be 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
index 47b9bae1af42309387afa323ce9d12b48af4e2a6..93354ff94a1b01e00006270af9e529d6493fe611 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
index 0e5e475097ba5358e086126974dbf83678f346ea..0f3ef5d8a08f3e77db1028163d11cf0ae7bcb0d3 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
index 6ef1628c73e2b92ff494788beff0dd202b7418fe..0826014edf638eac30ee5d6af98fac18c1f149fd 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_d.xml
index 76f042cd8908875cce7a845ddbb32e35bcfabfca..f4d0ddba970379804ba2e72078bfcefdc8e7ac94 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_s.xml
index fe0f94e7b5b1d71924cc1aebf5299141614bba4c..e3a2b876bd7733a773797f66a44a4d548ca3af98 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_s.xml
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 Repl  0.0000  0.0000  0.6667  0.3333  3
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 Repl  0.0000  0.0000  0.6667  0.3333  3
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 Repl  0.0000  0.0000  0.6667  0.3333  3
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_d.xml
index 859158c3bc73ca051d5067222c16c4893c8a0891..50c3a2762b2a46299e4cd8a20b2e88c9decbd8f7 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_d.xml
@@ -41,6 +41,25 @@ Repl  0.3333  0.6667  0
 Repl  0.6667  0.3333  1
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_s.xml
index 70c1b3ac2306f5bbb4db3c842312faa075c73224..b953e8a0ba63bd5016f65c431aa4c55fba88b09a 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_s.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
index 5773e5784e580cb98dd130f8690957a8d7878101..fadef16e4ed408888de728ecbaf29b065790976a 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
index 932022bacca7578f8dade6a4c82cd9714d449d8d..0b68a2dce64b002afafa9efcebd9b2c0c050c46a 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
index 2c46cdd35c4ee46e7514f99567b6d138d6cc273b..8fb6083ce169a31e90f3315350700433c8bd4909 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
index 0d536619ea510ee3383b96f2cd265dd6709cfb11..1357c34354aa08211eca80b0532559d07c3cdd3f 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml
@@ -41,6 +41,25 @@ Repl  0.3333  0.6667  0
 Repl  0.6667  0.3333  1
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@@ -887,6 +887,25 @@ Repl  0.3333  0.6667  0
 Repl  0.6667  0.3333  1
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_d.xml
index 8ba390405928936d46bb6d3a76552f5cb13ce3f3..eee665f21a36080d57f1f50bb09d57389340e315 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_d.xml
@@ -78,25 +78,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
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diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_s.xml
index e106cd3aece372a83f42ee0dfd5b0575b469487e..cb813bc1634ab427f05d66f72a060a022d469b97 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_s.xml
@@ -78,25 +78,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
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       <Real Name="Time 0.001000 Step 1 in frame 1">-10.089899</Real>
@@ -924,25 +905,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">38.43576</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">39.889198</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">1.1042989</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">2.19959</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">36.867641</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">36.908291</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">36.580078</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-19.108644</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-23.029814</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-27.260353</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-32.05344</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-13.53073</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-39.548389</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-40.094673</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-40.833511</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">39.950455</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">36.270443</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">32.675228</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">29.087744</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673418</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.4972782</Real>
@@ -1770,25 +1732,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">44.771057</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">45.750961</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">2.2068176</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">3.8353271</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">5.2092133</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">6.2995963</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">6.9142814</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-13.959297</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-13.626155</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-13.348594</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-13.385643</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-36.983273</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-42.201416</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-47.516281</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-52.576565</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-3.6764374</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-6.5203958</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">15.448619</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">12.194392</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673418</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.3731728</Real>
@@ -2615,25 +2558,6 @@ Repl  0.0000  0.0000  0.6667  0.3333  3
       <Real Name="Time 0.015000 Step 15 in frame 15">48.70118</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">49.965275</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">-19.749319</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">-17.968554</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">-16.545782</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">-15.520717</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">-14.642647</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">7.2388306</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">7.1905975</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">6.8460288</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">6.0536094</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">4.8854728</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">3.3454692</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">1.2886353</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-1.0505575</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-57.460484</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-61.838917</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">-65.436607</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">-68.16272</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673418</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.5016699</Real>

diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_d.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_d.xml
index b4b73afc6a8d604cd2222fda16489a07abbc6c20..f396d175831ba46cd0e74b6abe241bee4d916a8e 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_d.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_d.xml
@@ -76,25 +76,6 @@ Repl  0.6667  0.3333  1
       <Real Name="Time 0.015000 Step 15 in frame 15">48.701295028174172</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">49.965350551871275</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">-6.650017092007185</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">-8.2205505067617768</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">-10.253558060239124</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">-12.746302619154172</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">-15.706266825958911</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">34.443861484691475</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">33.123222225376118</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">31.364093946581523</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">29.188976213146635</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">26.627951455098302</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">48.627958779135163</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">45.526832166870797</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">42.113561343719489</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-57.437349681022731</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-61.789277669404875</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">-65.431747264760418</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">-68.177687753232874</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673364533766927</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-10.089891600229286</Real>
@@ -919,25 +900,6 @@ Repl  0.6667  0.3333  1
       <Real Name="Time 0.015000 Step 15 in frame 15">37.546047584270269</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">39.00839800951475</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">0.025797910200746326</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">0.96978364859296562</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">35.639335476083644</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">35.710660155906616</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">35.309961735622757</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-19.133032406899222</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-23.014537866896713</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-27.322570940205321</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-32.008091879585514</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-36.996563370737114</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-42.195009775691815</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-47.434802277498044</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-52.583338645100476</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">38.526597580408939</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">34.840390096522221</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">31.136072608496065</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">27.499283258997433</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.673364533766927</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.5014251621670169</Real>

diff --git a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_s.xml b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_s.xml
index 3b02adf958b048600c63c43bffc67738c05f83c2..6a220981bd643952f813af4ce057f02e46a018ee 100644 (file)
--- a/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_s.xml
+++ b/src/programs/mdrun/tests/refdata/ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_s.xml
@@ -76,25 +76,6 @@ Repl  0.6667  0.3333  1
       <Real Name="Time 0.015000 Step 15 in frame 15">48.701195</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">49.96524</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">-6.6358237</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">-8.2832031</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">-10.330338</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">-12.75162</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">-15.67406</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">34.505356</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">33.117481</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">31.348459</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">29.139616</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">26.600103</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">48.60379</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">45.469299</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">42.11491</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">-57.452641</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">-61.761475</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">-65.461159</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">-68.216408</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733761</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-10.089799</Real>
@@ -919,25 +900,6 @@ Repl  0.6667  0.3333  1
       <Real Name="Time 0.015000 Step 15 in frame 15">37.546051</Real>
       <Real Name="Time 0.016000 Step 16 in frame 16">39.0084</Real>
     </Energy>
-    <Energy Name="Pressure">
-      <Real Name="Time 0.000000 Step 0 in frame 0">0.016571045</Real>
-      <Real Name="Time 0.001000 Step 1 in frame 1">1.031072</Real>
-      <Real Name="Time 0.002000 Step 2 in frame 2">35.668869</Real>
-      <Real Name="Time 0.003000 Step 3 in frame 3">35.658928</Real>
-      <Real Name="Time 0.004000 Step 4 in frame 4">35.28159</Real>
-      <Real Name="Time 0.005000 Step 5 in frame 5">-19.152437</Real>
-      <Real Name="Time 0.006000 Step 6 in frame 6">-23.057114</Real>
-      <Real Name="Time 0.007000 Step 7 in frame 7">-27.305578</Real>
-      <Real Name="Time 0.008000 Step 8 in frame 8">-32.010532</Real>
-      <Real Name="Time 0.009000 Step 9 in frame 9">-36.965916</Real>
-      <Real Name="Time 0.010000 Step 10 in frame 10">-42.16917</Real>
-      <Real Name="Time 0.011000 Step 11 in frame 11">-47.48769</Real>
-      <Real Name="Time 0.012000 Step 12 in frame 12">-52.574017</Real>
-      <Real Name="Time 0.013000 Step 13 in frame 13">38.524601</Real>
-      <Real Name="Time 0.014000 Step 14 in frame 14">34.838081</Real>
-      <Real Name="Time 0.015000 Step 15 in frame 15">31.120621</Real>
-      <Real Name="Time 0.016000 Step 16 in frame 16">27.412203</Real>
-    </Energy>
     <Energy Name="Potential">
       <Real Name="Time 0.000000 Step 0 in frame 0">-9.6733761</Real>
       <Real Name="Time 0.001000 Step 1 in frame 1">-9.5014782</Real>

diff --git a/src/programs/mdrun/tests/replicaexchange.cpp b/src/programs/mdrun/tests/replicaexchange.cpp
index e704e78b8add02fd138c8942ed60851cea500262..97f391224de1879da6a1c65d8d5fcf001afa357f 100644 (file)
--- a/src/programs/mdrun/tests/replicaexchange.cpp
+++ b/src/programs/mdrun/tests/replicaexchange.cpp
@@ -223,14 +223,17 @@ TEST_P(ReplicaExchangeRegressionTest, WithinTolerances)
                   relativeToleranceAsPrecisionDependentUlp(60.0, 200, 160) },
                 { interaction_function[F_EKIN].longname,
                   relativeToleranceAsPrecisionDependentUlp(60.0, 200, 160) },
-                { interaction_function[F_PRES].longname,
-                  relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
         } };
         if (hasConservedField)
         {
             energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
                                          relativeToleranceAsPrecisionDependentUlp(50.0, 100, 80));
         }
+        if (pcoupl != PressureCoupling::No)
+        {
+            energyTermsToCompare.emplace("Volume",
+                                         relativeToleranceAsPrecisionDependentUlp(10.0, 200, 160));
+        }
 
         // Specify how trajectory frame matching must work.
         const TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,