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 8f79bde29b3bf4ad45d5485230c241d0d734f5df..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));
     }
 
@@ -395,14 +400,14 @@ TEST_P(MdrunNoAppendContinuationIsExact, WithinTolerances)
     mdpFieldValues["init-lambda-state"] = "3";
     mdpFieldValues["nsteps"]            = "16";
 
-    // Forces on GPUs are generally not reproducible enough for a tight
-    // tolerance. Similarly, the propagation of sd and bd are not as
+    // Forces and update on GPUs are generally not reproducible enough for a tight
+    // tolerance. Similarly, the propagation of bd is not as
     // reproducible as the others. So we use several ULP tolerance
     // in all cases. This is looser than needed e.g. for md and md-vv
     // with forces on CPUs, but there is no real risk of a bug with
     // those propagators that would only be caught with a tighter
     // tolerance in this particular test.
-    int ulpToleranceInMixed  = 32;
+    int ulpToleranceInMixed  = 128;
     int ulpToleranceInDouble = 64;
     if (integrator == "bd")
     {