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Increase ti3p5 minimization test tolerance
author
Berk Hess
<hess@kth.se>
Sun, 29 Sep 2019 20:21:15 +0000
(22:21 +0200)
committer
Berk 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
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diff --git
a/src/programs/mdrun/tests/minimize.cpp
b/src/programs/mdrun/tests/minimize.cpp
index d2c9fe96e41e93f981e0cffffeeb46a5babc674f..9d40358c2a248c962355af575512705818e2a7aa 100644
(file)
--- a/
src/programs/mdrun/tests/minimize.cpp
+++ b/
src/programs/mdrun/tests/minimize.cpp
@@
-95,7
+95,7
@@
std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyTolerance
},
{
"tip3p5",
- relativeToleranceAsPrecisionDependentUlp(-50,
15
0, 3800)
+ relativeToleranceAsPrecisionDependentUlp(-50,
20
0, 3800)
},
{
"glycine_vacuo",