Relax simulator comparison tests

The simulator comparison tests have proven to be too strict when running
them on more diverse hardware / compiler / parallelization combinations.

This doubles the tolerances for the energies of tests containing
constraints. Note that at 160 double precision ULPs, these are still
very tight for end-to-end tests, so the danger of relaxing them a bit
is low.

Closes #3836

diff --git a/src/programs/mdrun/tests/simulator.cpp b/src/programs/mdrun/tests/simulator.cpp
index 3aa2b3a838f9215979e9ed46b18829d35f313e24..693f22c7731e59f85ee238261a1e39729e51e3c3 100644 (file)
--- a/src/programs/mdrun/tests/simulator.cpp
+++ b/src/programs/mdrun/tests/simulator.cpp
@@ -130,8 +130,8 @@ TEST_P(SimulatorComparisonTest, WithinTolerances)
                                                       tcoupling.c_str(), pcoupling.c_str());
 
     EnergyTermsToCompare energyTermsToCompare{ {
-            { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 80) },
-            { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 80) },
+            { interaction_function[F_EPOT].longname, 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) },
     } };