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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
51 #include <gtest/gtest.h>
53 #include "gromacs/utility/basenetwork.h"
54 #include "gromacs/utility/path.h"
55 #include "gromacs/utility/real.h"
56 #include "gromacs/utility/stringutil.h"
57 #include "programs/mdrun/mdrun_main.h"
59 #include "testutils/cmdlinetest.h"
61 #include "moduletest.h"
67 * Test fixture for replica exchange
69 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
73 ReplicaExchangeTest() : size(gmx_node_num()),
76 mdrunCaller.append("mdrun_mpi");
79 /*! \brief Organize the -multidir directories for the test.
81 * These are created inside the temporary directory for the
82 * test case, and added to the eventual mdrun command
83 * line. The temporary directory for the call to grompp by
84 * this rank is set to the appropriate -multidir directory, so
85 * the grompp output files go to the right place. */
86 void organizeMultidir()
88 mdrunCaller.append("-multidir");
90 std::string futureTestTempDirectory;
91 for (int i = 0; i != size; ++i)
93 std::string replicaTempDirectory =
94 gmx::formatString("%s/multidir_%d",
95 fileManager_.getOutputTempDirectory(), i);
96 mdrunCaller.append(replicaTempDirectory);
100 gmx::Directory::create(replicaTempDirectory);
101 futureTestTempDirectory = std::string(replicaTempDirectory);
104 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
106 /* Prepare grompp output filenames inside the new
107 temporary directory */
108 runner_.mdpInputFileName_ = fileManager_.getTemporaryFilePath("input.mdp");
109 runner_.mdpOutputFileName_ = fileManager_.getTemporaryFilePath("output.mdp");
110 runner_.tprFileName_ = fileManager_.getTemporaryFilePath(".tpr");
112 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
115 /*! \brief Organize the .mdp file for this rank
117 * \param controlVariable Allows parameterization to work with
118 * T, P or (later) lamda as the control variable, by passing a
119 * string with "mdp-param = value" such that different paths
120 * in init_replica_exchange() are followed.
122 void organizeMdpFile(const char *controlVariable)
124 const real baseTemperature = 298;
125 const real basePressure = 1;
126 std::string mdpFileContents =
130 "nstcalcenergy = 1\n"
131 "tcoupl = v-rescale\n"
135 // pressure coupling (if active)
138 "compressibility = 4.5e-5\n"
139 // velocity generation
142 // control variable specification
144 baseTemperature + 0.0001*rank,
145 basePressure * pow(1.01, rank),
146 /* Set things up so that the initial KE decreases
147 with increasing replica number, so that the
148 (identical) starting PE decreases on the first
149 step more for the replicas with higher number,
150 which will tend to force replica exchange to
152 std::max(baseTemperature - 10 * rank, real(0)),
154 runner_.useStringAsMdpFile(mdpFileContents);
157 //! MPI process set size
159 //! MPI rank of this process
161 //! Object for building the mdrun command line
162 gmx::test::CommandLine mdrunCaller;
165 /* This test ensures mdrun can run NVT REMD under the supported
168 * TODO Preferably, we could test that mdrun correctly refuses to run
169 * replica exchange unless under real MPI with more than one rank
170 * available. However, those cases trigger an error that is currently
171 * fatal to mdrun and also to the test binary. So, in the meantime we
172 * must not test those cases. This is done via disabling the test, so
173 * that there is a reminder that it is disabled. There's no elegant
174 * way to conditionally disable a test. */
175 TEST_P(ReplicaExchangeTest, ExitsNormally)
179 /* Can't test replica exchange without multiple ranks. */
184 const char *pcoupl = GetParam();
185 organizeMdpFile(pcoupl);
186 runner_.useTopGroAndNdxFromDatabase("spc2");
187 /* Call grompp on every rank - the standard callGrompp() only runs
189 EXPECT_EQ(0, runner_.callGromppOnThisRank());
191 mdrunCaller.addOption("-replex", 1);
192 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
196 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
197 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
199 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
200 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));