2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014,2015,2016,2018 by the GROMACS development team.
5 * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 * and including many others, as listed in the AUTHORS file in the
8 * top-level source directory and at http://www.gromacs.org.
10 * GROMACS is free software; you can redistribute it and/or
11 * modify it under the terms of the GNU Lesser General Public License
12 * as published by the Free Software Foundation; either version 2.1
13 * of the License, or (at your option) any later version.
15 * GROMACS is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 * Lesser General Public License for more details.
20 * You should have received a copy of the GNU Lesser General Public
21 * License along with GROMACS; if not, see
22 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 * If you want to redistribute modifications to GROMACS, please
26 * consider that scientific software is very special. Version
27 * control is crucial - bugs must be traceable. We will be happy to
28 * consider code for inclusion in the official distribution, but
29 * derived work must not be called official GROMACS. Details are found
30 * in the README & COPYING files - if they are missing, get the
31 * official version at http://www.gromacs.org.
33 * To help us fund GROMACS development, we humbly ask that you cite
34 * the research papers on the package. Check out http://www.gromacs.org.
39 * Tests for the mdrun replica-exchange functionality
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_mdrun_integration_tests
50 #include <gtest/gtest.h>
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/topology/ifunc.h"
54 #include "gromacs/utility/basenetwork.h"
55 #include "gromacs/utility/filestream.h"
56 #include "gromacs/utility/path.h"
57 #include "gromacs/utility/stringutil.h"
59 #include "testutils/refdata.h"
60 #include "testutils/testfilemanager.h"
62 #include "energycomparison.h"
63 #include "multisimtest.h"
64 #include "trajectorycomparison.h"
71 //! Convenience typedef
72 typedef MultiSimTest ReplicaExchangeEnsembleTest;
74 TEST_P(ReplicaExchangeEnsembleTest, ExitsNormally)
76 mdrunCaller_->addOption("-replex", 1);
77 runExitsNormallyTest();
80 /* Note, not all preprocessor implementations nest macro expansions
81 the same way / at all, if we would try to duplicate less code. */
84 INSTANTIATE_TEST_SUITE_P(
85 WithDifferentControlVariables,
86 ReplicaExchangeEnsembleTest,
87 ::testing::Combine(::testing::Values(NumRanksPerSimulation(1), NumRanksPerSimulation(2)),
88 ::testing::Values(IntegrationAlgorithm::MD),
89 ::testing::Values(TemperatureCoupling::VRescale),
90 ::testing::Values(PressureCoupling::No, PressureCoupling::Berendsen)));
92 INSTANTIATE_TEST_SUITE_P(
93 DISABLED_WithDifferentControlVariables,
94 ReplicaExchangeEnsembleTest,
95 ::testing::Combine(::testing::Values(NumRanksPerSimulation(1), NumRanksPerSimulation(2)),
96 ::testing::Values(IntegrationAlgorithm::MD),
97 ::testing::Values(TemperatureCoupling::VRescale),
98 ::testing::Values(PressureCoupling::No, PressureCoupling::Berendsen)));
101 //! Convenience typedef
102 typedef MultiSimTest ReplicaExchangeTerminationTest;
104 TEST_P(ReplicaExchangeTerminationTest, WritesCheckpointAfterMaxhTerminationAndThenRestarts)
106 mdrunCaller_->addOption("-replex", 1);
110 INSTANTIATE_TEST_SUITE_P(InNvt,
111 ReplicaExchangeTerminationTest,
112 ::testing::Combine(::testing::Values(NumRanksPerSimulation(1)),
113 ::testing::Values(IntegrationAlgorithm::MD),
114 ::testing::Values(TemperatureCoupling::VRescale),
115 ::testing::Values(PressureCoupling::No)));