Increase ti3p5 minimization test tolerance
authorBerk Hess <hess@kth.se>
Sun, 29 Sep 2019 20:21:15 +0000 (22:21 +0200)
committerBerk Hess <hess@kth.se>
Sun, 29 Sep 2019 20:21:15 +0000 (22:21 +0200)
This is needed because of larger differences when running
this test on multiple ranks.

Change-Id: I3056ae5933800e30e274791e8d27e2b8e79f6e04

src/programs/mdrun/tests/minimize.cpp

index d2c9fe96e41e93f981e0cffffeeb46a5babc674f..9d40358c2a248c962355af575512705818e2a7aa 100644 (file)
@@ -95,7 +95,7 @@ std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyTolerance
      },
      {
          "tip3p5",
-         relativeToleranceAsPrecisionDependentUlp(-50, 150, 3800)
+         relativeToleranceAsPrecisionDependentUlp(-50, 200, 3800)
      },
      {
          "glycine_vacuo",