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 b2fb64833b71b7dcf6e7a70f444d61371cd004a4..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")
     {
@@ -456,7 +461,7 @@ TEST_P(MdrunNoAppendContinuationIsExact, WithinTolerances)
 // tests can run in such configurations.
 #if !GMX_GPU_OPENCL
 
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
         NormalIntegrators,
         MdrunNoAppendContinuationIsExact,
         ::testing::Combine(::testing::Values("argon12", "spc2", "alanine_vsite_vacuo"),
@@ -465,15 +470,15 @@ INSTANTIATE_TEST_CASE_P(
                            ::testing::Values("no"),
                            ::testing::Values(MdpParameterDatabase::Default)));
 
-INSTANTIATE_TEST_CASE_P(NormalIntegratorsWithFEP,
-                        MdrunNoAppendContinuationIsExact,
-                        ::testing::Combine(::testing::Values("nonanol_vacuo"),
-                                           ::testing::Values("md", "md-vv", "bd", "sd"),
-                                           ::testing::Values("no"),
-                                           ::testing::Values("no"),
-                                           ::testing::Values(MdpParameterDatabase::Default)));
+INSTANTIATE_TEST_SUITE_P(NormalIntegratorsWithFEP,
+                         MdrunNoAppendContinuationIsExact,
+                         ::testing::Combine(::testing::Values("nonanol_vacuo"),
+                                            ::testing::Values("md", "md-vv", "bd", "sd"),
+                                            ::testing::Values("no"),
+                                            ::testing::Values("no"),
+                                            ::testing::Values(MdpParameterDatabase::Default)));
 
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
         NVT,
         MdrunNoAppendContinuationIsExact,
         ::testing::Combine(::testing::Values("argon12"),
@@ -482,7 +487,7 @@ INSTANTIATE_TEST_CASE_P(
                            ::testing::Values("no"),
                            ::testing::Values(MdpParameterDatabase::Default)));
 
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
         NPH,
         MdrunNoAppendContinuationIsExact,
         ::testing::Combine(::testing::Values("argon12"),
@@ -491,7 +496,7 @@ INSTANTIATE_TEST_CASE_P(
                            ::testing::Values("berendsen", "parrinello-rahman", "C-rescale"),
                            ::testing::Values(MdpParameterDatabase::Default)));
 
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
         NPT,
         MdrunNoAppendContinuationIsExact,
         ::testing::Combine(::testing::Values("argon12"),
@@ -500,30 +505,32 @@ INSTANTIATE_TEST_CASE_P(
                            ::testing::Values("berendsen", "parrinello-rahman", "C-rescale"),
                            ::testing::Values(MdpParameterDatabase::Default)));
 
-INSTANTIATE_TEST_CASE_P(MTTK,
-                        MdrunNoAppendContinuationIsExact,
-                        ::testing::Combine(::testing::Values("argon12"),
-                                           ::testing::Values("md-vv"),
-                                           ::testing::Values("nose-hoover"),
-                                           ::testing::Values("mttk"),
-                                           ::testing::Values(MdpParameterDatabase::Default)));
-
-INSTANTIATE_TEST_CASE_P(Pull,
-                        MdrunNoAppendContinuationIsExact,
-                        ::testing::Combine(::testing::Values("spc2"),
-                                           ::testing::Values("md", "md-vv"),
-                                           ::testing::Values("no"),
-                                           ::testing::Values("no"),
-                                           ::testing::Values(MdpParameterDatabase::Pull)));
-
-INSTANTIATE_TEST_CASE_P(Awh,
-                        MdrunNoAppendContinuationIsExact,
-                        ::testing::Combine(::testing::Values("alanine_vacuo"),
-                                           ::testing::Values("md", "md-vv"),
-                                           ::testing::Values("v-rescale"),
-                                           ::testing::Values("no"),
-                                           ::testing::Values(MdpParameterDatabase::Awh)));
-
+INSTANTIATE_TEST_SUITE_P(MTTK,
+                         MdrunNoAppendContinuationIsExact,
+                         ::testing::Combine(::testing::Values("argon12"),
+                                            ::testing::Values("md-vv"),
+                                            ::testing::Values("nose-hoover"),
+                                            ::testing::Values("mttk"),
+                                            ::testing::Values(MdpParameterDatabase::Default)));
+
+INSTANTIATE_TEST_SUITE_P(Pull,
+                         MdrunNoAppendContinuationIsExact,
+                         ::testing::Combine(::testing::Values("spc2"),
+                                            ::testing::Values("md", "md-vv"),
+                                            ::testing::Values("no"),
+                                            ::testing::Values("no"),
+                                            ::testing::Values(MdpParameterDatabase::Pull)));
+
+INSTANTIATE_TEST_SUITE_P(Awh,
+                         MdrunNoAppendContinuationIsExact,
+                         ::testing::Combine(::testing::Values("alanine_vacuo"),
+                                            ::testing::Values("md", "md-vv"),
+                                            ::testing::Values("v-rescale"),
+                                            ::testing::Values("no"),
+                                            ::testing::Values(MdpParameterDatabase::Awh)));
+
+#else
+GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(MdrunNoAppendContinuationIsExact);
 #endif
 
 } // namespace