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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/legacyheaders/string2.h"
52 #include "gromacs/fileio/path.h"
53 #include "gromacs/utility/stringutil.h"
55 #include "../mdrun_main.h"
57 #include "testutils/cmdlinetest.h"
63 * Test fixture for replica exchange
65 class ReplicaExchangeTest : public gmx::test::ParameterizedMdrunTestFixture
69 ReplicaExchangeTest() : size(gmx_node_num()),
72 mdrunCaller.append("mdrun_mpi");
75 /*! \brief Organize the -multidir directories for the test.
77 * These are created inside the temporary directory for the
78 * test case, and added to the eventual mdrun command
79 * line. The temporary directory for the call to grompp by
80 * this rank is set to the appropriate -multidir directory, so
81 * the grompp output files go to the right place. */
82 void organizeMultidir()
84 mdrunCaller.append("-multidir");
86 std::string futureTestTempDirectory;
87 for (int i = 0; i != size; ++i)
89 std::string replicaTempDirectory =
90 gmx::formatString("%s/multidir_%d",
91 fileManager_.getOutputTempDirectory(), i);
92 mdrunCaller.append(replicaTempDirectory);
96 gmx::Directory::create(replicaTempDirectory);
97 futureTestTempDirectory = std::string(replicaTempDirectory);
100 fileManager_.setOutputTempDirectory(futureTestTempDirectory);
102 /* Prepare grompp output filenames inside the new
103 temporary directory */
104 mdpInputFileName = fileManager_.getTemporaryFilePath("input.mdp");
105 mdpOutputFileName = fileManager_.getTemporaryFilePath("output.mdp");
106 tprFileName = fileManager_.getTemporaryFilePath(".tpr");
108 mdrunCaller.addOption("-deffnm", fileManager_.getTestSpecificFileNameRoot());
111 /*! \brief Organize the .mdp file for this rank
113 * \param controlVariable Allows parameterization to work with
114 * T, P or (later) lamda as the control variable, by passing a
115 * string with "mdp-param = value" such that different paths
116 * in init_replica_exchange() are followed.
118 void organizeMdpFile(const char *controlVariable)
120 const real baseTemperature = 298;
121 const real basePressure = 1;
122 std::string mdpFileContents =
126 "nstcalcenergy = 1\n"
127 "tcoupl = v-rescale\n"
131 // pressure coupling (if active)
134 "compressibility = 4.5e-5\n"
135 // velocity generation
138 // control variable specification
140 baseTemperature + 0.0001*rank,
141 basePressure * pow(1.01, rank),
142 /* Set things up so that the initial KE decreases
143 with increasing replica number, so that the
144 (identical) starting PE decreases on the first
145 step more for the replicas with higher number,
146 which will tend to force replica exchange to
148 std::max(baseTemperature - 10 * rank, real(0)),
150 useStringAsMdpFile(mdpFileContents);
153 //! MPI process set size
155 //! MPI rank of this process
157 //! Object for building the mdrun command line
158 gmx::test::CommandLine mdrunCaller;
161 /* This test ensures mdrun can run NVT REMD under the supported
164 * TODO Preferably, we could test that mdrun correctly refuses to run
165 * replica exchange unless under real MPI with more than one rank
166 * available. However, those cases trigger an error that is currently
167 * fatal to mdrun and also to the test binary. So, in the meantime we
168 * must not test those cases. This is done via disabling the test, so
169 * that there is a reminder that it is disabled. There's no elegant
170 * way to conditionally disable a test. */
171 TEST_P(ReplicaExchangeTest, ExitsNormally)
175 /* Can't test replica exchange without multiple ranks. */
180 const char *pcoupl = GetParam();
181 organizeMdpFile(pcoupl);
182 useTopGroAndNdxFromDatabase("spc2");
183 /* Call grompp on every rank - the standard callGrompp() only runs
185 EXPECT_EQ(0, callGromppOnThisRank());
187 mdrunCaller.addOption("-replex", 1);
188 ASSERT_EQ(0, gmx_mdrun(mdrunCaller.argc(), mdrunCaller.argv()));
192 INSTANTIATE_TEST_CASE_P(WithDifferentControlVariables, ReplicaExchangeTest,
193 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));
195 INSTANTIATE_TEST_CASE_P(DISABLED_WithDifferentControlVariables, ReplicaExchangeTest,
196 ::testing::Values("pcoupl = no", "pcoupl = Berendsen"));