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38 * Tests for the mdrun replica exchange functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun
43 #include "moduletest.h"
49 #include <gtest/gtest.h>
51 #include "gromacs/legacyheaders/types/simple.h"
52 #include "gromacs/fileio/path.h"
53 #include "gromacs/utility/basenetwork.h"
54 #include "gromacs/utility/stringutil.h"
56 #include "programs/mdrun/mdrun_main.h"
58 #include "testutils/cmdlinetest.h"
64 * Test fixture for replica exchange
66 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
70 ReplicaExchangeTest() : size(gmx_node_num()),
73 mdrunCaller.append("mdrun_mpi");
76 /*! \brief Organize the -multidir directories for the test.
78 * These are created inside the temporary directory for the
79 * test case, and added to the eventual mdrun command
80 * line. The temporary directory for the call to grompp by
81 * this rank is set to the appropriate -multidir directory, so
82 * the grompp output files go to the right place. */
83 void organizeMultidir()
85 mdrunCaller.append("-multidir");
87 std::string futureTestTempDirectory;
88 for (int i = 0; i != size; ++i)
90 std::string replicaTempDirectory =
91 gmx::formatString("%s/multidir_%d",
92 fileManager_.getOutputTempDirectory(), i);
93 mdrunCaller.append(replicaTempDirectory);
97 gmx::Directory::create(replicaTempDirectory);
98 futureTestTempDirectory = std::string(replicaTempDirectory);
101 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
103 /* Prepare grompp output filenames inside the new
104 temporary directory */
105 mdpInputFileName = fileManager_.getTemporaryFilePath("input.mdp");
106 mdpOutputFileName = fileManager_.getTemporaryFilePath("output.mdp");
107 tprFileName = fileManager_.getTemporaryFilePath(".tpr");
109 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
112 /*! \brief Organize the .mdp file for this rank
114 * \param controlVariable Allows parameterization to work with
115 * T, P or (later) lamda as the control variable, by passing a
116 * string with "mdp-param = value" such that different paths
117 * in init_replica_exchange() are followed.
119 void organizeMdpFile(const char *controlVariable)
121 const real baseTemperature = 298;
122 const real basePressure = 1;
123 std::string mdpFileContents =
127 "nstcalcenergy = 1\n"
128 "tcoupl = v-rescale\n"
132 // pressure coupling (if active)
135 "compressibility = 4.5e-5\n"
136 // velocity generation
139 // control variable specification
141 baseTemperature + 0.0001*rank,
142 basePressure * pow(1.01, rank),
143 /* Set things up so that the initial KE decreases
144 with increasing replica number, so that the
145 (identical) starting PE decreases on the first
146 step more for the replicas with higher number,
147 which will tend to force replica exchange to
149 std::max(baseTemperature - 10 * rank, real(0)),
151 useStringAsMdpFile(mdpFileContents);
154 //! MPI process set size
156 //! MPI rank of this process
158 //! Object for building the mdrun command line
159 gmx::test::CommandLine mdrunCaller;
162 /* This test ensures mdrun can run NVT REMD under the supported
165 * TODO Preferably, we could test that mdrun correctly refuses to run
166 * replica exchange unless under real MPI with more than one rank
167 * available. However, those cases trigger an error that is currently
168 * fatal to mdrun and also to the test binary. So, in the meantime we
169 * must not test those cases. This is done via disabling the test, so
170 * that there is a reminder that it is disabled. There's no elegant
171 * way to conditionally disable a test. */
172 TEST_P(ReplicaExchangeTest, ExitsNormally)
176 /* Can't test replica exchange without multiple ranks. */
181 const char *pcoupl = GetParam();
182 organizeMdpFile(pcoupl);
183 useTopGroAndNdxFromDatabase("spc2");
184 /* Call grompp on every rank - the standard callGrompp() only runs
186 EXPECT_EQ(0, callGromppOnThisRank());
188 mdrunCaller.addOption("-replex", 1);
189 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
193 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
194 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
196 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
197 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));