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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"
47 #include <gtest/gtest.h>
49 #include "gromacs/legacyheaders/network.h"
50 #include "gromacs/legacyheaders/types/simple.h"
51 #include "gromacs/fileio/path.h"
52 #include "gromacs/utility/stringutil.h"
54 #include "../mdrun_main.h"
56 #include "testutils/cmdlinetest.h"
62 * Test fixture for replica exchange
64 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
68 ReplicaExchangeTest() : size(gmx_node_num()),
71 mdrunCaller.append("mdrun_mpi");
74 /*! \brief Organize the -multidir directories for the test.
76 * These are created inside the temporary directory for the
77 * test case, and added to the eventual mdrun command
78 * line. The temporary directory for the call to grompp by
79 * this rank is set to the appropriate -multidir directory, so
80 * the grompp output files go to the right place. */
81 void organizeMultidir()
83 mdrunCaller.append("-multidir");
85 std::string futureTestTempDirectory;
86 for (int i = 0; i != size; ++i)
88 std::string replicaTempDirectory =
89 gmx::formatString("%s/multidir_%d",
90 fileManager_.getOutputTempDirectory(), i);
91 mdrunCaller.append(replicaTempDirectory);
95 gmx::Directory::create(replicaTempDirectory);
96 futureTestTempDirectory = std::string(replicaTempDirectory);
99 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
101 /* Prepare grompp output filenames inside the new
102 temporary directory */
103 mdpInputFileName = fileManager_.getTemporaryFilePath("input.mdp");
104 mdpOutputFileName = fileManager_.getTemporaryFilePath("output.mdp");
105 tprFileName = fileManager_.getTemporaryFilePath(".tpr");
107 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
110 /*! \brief Organize the .mdp file for this rank
112 * \param controlVariable Allows parameterization to work with
113 * T, P or (later) lamda as the control variable, by passing a
114 * string with "mdp-param = value" such that different paths
115 * in init_replica_exchange() are followed.
117 void organizeMdpFile(const char *controlVariable)
119 const real baseTemperature = 298;
120 const real basePressure = 1;
121 std::string mdpFileContents =
125 "nstcalcenergy = 1\n"
126 "tcoupl = v-rescale\n"
130 // pressure coupling (if active)
133 "compressibility = 4.5e-5\n"
134 // velocity generation
137 // control variable specification
139 baseTemperature + 0.0001*rank,
140 basePressure * pow(1.01, rank),
141 /* Set things up so that the initial KE decreases
142 with increasing replica number, so that the
143 (identical) starting PE decreases on the first
144 step more for the replicas with higher number,
145 which will tend to force replica exchange to
147 std::max(baseTemperature - 10 * rank, real(0)),
149 useStringAsMdpFile(mdpFileContents);
152 //! MPI process set size
154 //! MPI rank of this process
156 //! Object for building the mdrun command line
157 gmx::test::CommandLine mdrunCaller;
160 /* This test ensures mdrun can run NVT REMD under the supported
163 * TODO Preferably, we could test that mdrun correctly refuses to run
164 * replica exchange unless under real MPI with more than one rank
165 * available. However, those cases trigger an error that is currently
166 * fatal to mdrun and also to the test binary. So, in the meantime we
167 * must not test those cases. This is done via disabling the test, so
168 * that there is a reminder that it is disabled. There's no elegant
169 * way to conditionally disable a test. */
170 TEST_P(ReplicaExchangeTest, ExitsNormally)
174 /* Can't test replica exchange without multiple ranks. */
179 const char *pcoupl = GetParam();
180 organizeMdpFile(pcoupl);
181 useTopGroAndNdxFromDatabase("spc2");
182 /* Call grompp on every rank - the standard callGrompp() only runs
184 EXPECT_EQ(0, callGromppOnThisRank());
186 mdrunCaller.addOption("-replex", 1);
187 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
191 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
192 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
194 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
195 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));