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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"
68 * Test fixture for replica exchange
70 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
74 ReplicaExchangeTest() : size(gmx_node_num()),
77 mdrunCaller.append("mdrun_mpi");
80 /*! \brief Organize the -multidir directories for the test.
82 * These are created inside the temporary directory for the
83 * test case, and added to the eventual mdrun command
84 * line. The temporary directory for the call to grompp by
85 * this rank is set to the appropriate -multidir directory, so
86 * the grompp output files go to the right place. */
87 void organizeMultidir()
89 mdrunCaller.append("-multidir");
91 std::string futureTestTempDirectory;
92 for (int i = 0; i != size; ++i)
94 std::string replicaTempDirectory =
95 gmx::formatString("%s/multidir_%d",
96 fileManager_.getOutputTempDirectory(), i);
97 mdrunCaller.append(replicaTempDirectory);
101 gmx::Directory::create(replicaTempDirectory);
102 futureTestTempDirectory = std::string(replicaTempDirectory);
105 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
107 /* Prepare grompp output filenames inside the new
108 temporary directory */
109 mdpInputFileName = fileManager_.getTemporaryFilePath("input.mdp");
110 mdpOutputFileName = fileManager_.getTemporaryFilePath("output.mdp");
111 tprFileName = fileManager_.getTemporaryFilePath(".tpr");
113 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
116 /*! \brief Organize the .mdp file for this rank
118 * \param controlVariable Allows parameterization to work with
119 * T, P or (later) lamda as the control variable, by passing a
120 * string with "mdp-param = value" such that different paths
121 * in init_replica_exchange() are followed.
123 void organizeMdpFile(const char *controlVariable)
125 const real baseTemperature = 298;
126 const real basePressure = 1;
127 std::string mdpFileContents =
131 "nstcalcenergy = 1\n"
132 "tcoupl = v-rescale\n"
136 // pressure coupling (if active)
139 "compressibility = 4.5e-5\n"
140 // velocity generation
143 // control variable specification
145 baseTemperature + 0.0001*rank,
146 basePressure * pow(1.01, rank),
147 /* Set things up so that the initial KE decreases
148 with increasing replica number, so that the
149 (identical) starting PE decreases on the first
150 step more for the replicas with higher number,
151 which will tend to force replica exchange to
153 std::max(baseTemperature - 10 * rank, real(0)),
155 useStringAsMdpFile(mdpFileContents);
158 //! MPI process set size
160 //! MPI rank of this process
162 //! Object for building the mdrun command line
163 gmx::test::CommandLine mdrunCaller;
166 /* This test ensures mdrun can run NVT REMD under the supported
169 * TODO Preferably, we could test that mdrun correctly refuses to run
170 * replica exchange unless under real MPI with more than one rank
171 * available. However, those cases trigger an error that is currently
172 * fatal to mdrun and also to the test binary. So, in the meantime we
173 * must not test those cases. This is done via disabling the test, so
174 * that there is a reminder that it is disabled. There's no elegant
175 * way to conditionally disable a test. */
176 TEST_P(ReplicaExchangeTest, ExitsNormally)
180 /* Can't test replica exchange without multiple ranks. */
185 const char *pcoupl = GetParam();
186 organizeMdpFile(pcoupl);
187 useTopGroAndNdxFromDatabase("spc2");
188 /* Call grompp on every rank - the standard callGrompp() only runs
190 EXPECT_EQ(0, callGromppOnThisRank());
192 mdrunCaller.addOption("-replex", 1);
193 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
197 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
198 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
200 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
201 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));