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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
45 #include "moduletest.h"
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"
58 #include "programs/mdrun/mdrun_main.h"
60 #include "testutils/cmdlinetest.h"
66 * Test fixture for replica exchange
68 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
72 ReplicaExchangeTest() : size(gmx_node_num()),
75 mdrunCaller.append("mdrun_mpi");
78 /*! \brief Organize the -multidir directories for the test.
80 * These are created inside the temporary directory for the
81 * test case, and added to the eventual mdrun command
82 * line. The temporary directory for the call to grompp by
83 * this rank is set to the appropriate -multidir directory, so
84 * the grompp output files go to the right place. */
85 void organizeMultidir()
87 mdrunCaller.append("-multidir");
89 std::string futureTestTempDirectory;
90 for (int i = 0; i != size; ++i)
92 std::string replicaTempDirectory =
93 gmx::formatString("%s/multidir_%d",
94 fileManager_.getOutputTempDirectory(), i);
95 mdrunCaller.append(replicaTempDirectory);
99 gmx::Directory::create(replicaTempDirectory);
100 futureTestTempDirectory = std::string(replicaTempDirectory);
103 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
105 /* Prepare grompp output filenames inside the new
106 temporary directory */
107 mdpInputFileName = fileManager_.getTemporaryFilePath("input.mdp");
108 mdpOutputFileName = fileManager_.getTemporaryFilePath("output.mdp");
109 tprFileName = fileManager_.getTemporaryFilePath(".tpr");
111 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
114 /*! \brief Organize the .mdp file for this rank
116 * \param controlVariable Allows parameterization to work with
117 * T, P or (later) lamda as the control variable, by passing a
118 * string with "mdp-param = value" such that different paths
119 * in init_replica_exchange() are followed.
121 void organizeMdpFile(const char *controlVariable)
123 const real baseTemperature = 298;
124 const real basePressure = 1;
125 std::string mdpFileContents =
129 "nstcalcenergy = 1\n"
130 "tcoupl = v-rescale\n"
134 // pressure coupling (if active)
137 "compressibility = 4.5e-5\n"
138 // velocity generation
141 // control variable specification
143 baseTemperature + 0.0001*rank,
144 basePressure * pow(1.01, rank),
145 /* Set things up so that the initial KE decreases
146 with increasing replica number, so that the
147 (identical) starting PE decreases on the first
148 step more for the replicas with higher number,
149 which will tend to force replica exchange to
151 std::max(baseTemperature - 10 * rank, real(0)),
153 useStringAsMdpFile(mdpFileContents);
156 //! MPI process set size
158 //! MPI rank of this process
160 //! Object for building the mdrun command line
161 gmx::test::CommandLine mdrunCaller;
164 /* This test ensures mdrun can run NVT REMD under the supported
167 * TODO Preferably, we could test that mdrun correctly refuses to run
168 * replica exchange unless under real MPI with more than one rank
169 * available. However, those cases trigger an error that is currently
170 * fatal to mdrun and also to the test binary. So, in the meantime we
171 * must not test those cases. This is done via disabling the test, so
172 * that there is a reminder that it is disabled. There's no elegant
173 * way to conditionally disable a test. */
174 TEST_P(ReplicaExchangeTest, ExitsNormally)
178 /* Can't test replica exchange without multiple ranks. */
183 const char *pcoupl = GetParam();
184 organizeMdpFile(pcoupl);
185 useTopGroAndNdxFromDatabase("spc2");
186 /* Call grompp on every rank - the standard callGrompp() only runs
188 EXPECT_EQ(0, callGromppOnThisRank());
190 mdrunCaller.addOption("-replex", 1);
191 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
195 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
196 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
198 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
199 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));