From 404259bc5b3029866f66a8c197bf997cd03a7338 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Sun, 29 Sep 2019 22:21:15 +0200 Subject: [PATCH] Increase spc minimization test tolerance This is needed because of larger differences when running this test on multiple ranks. Change-Id: I3056ae5933800e30e274791e8d27e2b8e79f6e04 --- src/programs/mdrun/tests/minimize.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/programs/mdrun/tests/minimize.cpp b/src/programs/mdrun/tests/minimize.cpp index af14a7ddb4..ffb0524fc7 100644 --- a/src/programs/mdrun/tests/minimize.cpp +++ b/src/programs/mdrun/tests/minimize.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2018, by the GROMACS development team, led by + * Copyright (c) 2018,2019, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -96,7 +96,7 @@ std::unordered_map potentialEnergyTolerance }, { "spc5", - relativeToleranceAsPrecisionDependentUlp(-50, 150, 3800) + relativeToleranceAsPrecisionDependentUlp(-50, 200, 3800) }, { "glycine_vacuo", -- 2.11.4.GIT