Improve stability of ContinuationIsExact tests

[alexxy/gromacs.git] / src / programs / mdrun / tests / exactcontinuation.cpp

diff --git a/src/programs/mdrun/tests/exactcontinuation.cpp b/src/programs/mdrun/tests/exactcontinuation.cpp
index efd2e806455d90203dfaf334db112c5d3f6c3fef..8b4b8f051faa60be5bc2fb079a946f5e0db0fb92 100644 (file)
--- a/src/programs/mdrun/tests/exactcontinuation.cpp
+++ b/src/programs/mdrun/tests/exactcontinuation.cpp
@@ -252,6 +252,8 @@ void runTest(TestFileManager*            fileManager,
         EXPECT_EQ(0, runner->callGrompp(caller));
     }
 
+    const std::string splitPoint = std::to_string(std::stoi(mdpFieldValues.at("nsteps")) / 2);
+
     // prepare the .tpr file for the first part of the two-part run
     {
         // TODO evolve grompp to report the number of warnings issued, so
@@ -261,7 +263,7 @@ void runTest(TestFileManager*            fileManager,
         caller.addOption("-maxwarn", maxWarningsTolerated);
         runner->useTopGroAndNdxFromDatabase(simulationName);
         auto firstPartMdpFieldValues      = mdpFieldValues;
-        firstPartMdpFieldValues["nsteps"] = std::to_string(std::stoi(mdpFieldValues.at("nsteps")) / 2);
+        firstPartMdpFieldValues["nsteps"] = splitPoint;
         runner->useStringAsMdpFile(prepareMdpFileContents(firstPartMdpFieldValues));
         runner->tprFileName_ = firstPartRunTprFileName;
         EXPECT_EQ(0, runner->callGrompp(caller));
@@ -273,6 +275,9 @@ void runTest(TestFileManager*            fileManager,
         runner->edrFileName_ = fullRunEdrFileName;
         CommandLine fullRunCaller;
         fullRunCaller.append("mdrun");
+        /* Force neighborlist update at the beginning of the second half of the trajectory.
+         * Doing so through CLI options prevents pairlist tuning from changing it. */
+        fullRunCaller.addOption("-nstlist", splitPoint);
         ASSERT_EQ(0, runner->callMdrun(fullRunCaller));
     }