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37 * Implements classes in moduletest.h.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_mdrun
44 #include "moduletest.h"
48 #include "gromacs/gmxpreprocess/grompp.h"
49 #include "gromacs/options/basicoptions.h"
50 #include "gromacs/options/options.h"
51 #include "gromacs/utility/basedefinitions.h"
52 #include "gromacs/utility/basenetwork.h"
53 #include "gromacs/utility/file.h"
55 #include "programs/mdrun/mdrun_main.h"
57 #include "testutils/integrationtests.h"
58 #include "testutils/testoptions.h"
59 #include "testutils/cmdlinetest.h"
66 /********************************************************************
73 #if defined(GMX_THREAD_MPI) || defined(DOXYGEN)
74 //! Number of tMPI threads for child mdrun call.
77 #if defined(GMX_OPENMP) || defined(DOXYGEN)
78 //! Number of OpenMP threads for child mdrun call.
79 int g_numOpenMPThreads = 1;
82 GMX_TEST_OPTIONS(MdrunTestOptions, options)
84 GMX_UNUSED_VALUE(options);
86 options->addOption(IntegerOption("nt").store(&g_numThreads)
87 .description("Number of thread-MPI threads/ranks for child mdrun call"));
90 options->addOption(IntegerOption("nt_omp").store(&g_numOpenMPThreads)
91 .description("Number of OpenMP threads for child mdrun call"));
98 MdrunTestFixture::MdrunTestFixture() :
101 fullPrecisionTrajectoryFileName(),
103 mdpInputFileName(fileManager_.getTemporaryFilePath("input.mdp")),
104 mdpOutputFileName(fileManager_.getTemporaryFilePath("output.mdp")),
105 tprFileName(fileManager_.getTemporaryFilePath(".tpr")),
106 logFileName(fileManager_.getTemporaryFilePath(".log")),
107 edrFileName(fileManager_.getTemporaryFilePath(".edr")),
111 GMX_RELEASE_ASSERT(gmx_mpi_initialized(), "MPI system not initialized for mdrun tests");
115 MdrunTestFixture::~MdrunTestFixture()
119 // TODO The combination of defaulting to Verlet cut-off scheme, NVE,
120 // and verlet-buffer-tolerance = -1 gives a grompp error. If we keep
121 // things that way, this function should be renamed. For now,
122 // force the use of the group scheme.
124 MdrunTestFixture::useEmptyMdpFile()
126 useStringAsMdpFile("cutoff-scheme = Group\n");
130 MdrunTestFixture::useStringAsMdpFile(const char *mdpString)
132 useStringAsMdpFile(std::string(mdpString));
136 MdrunTestFixture::useStringAsMdpFile(const std::string &mdpString)
138 gmx::File::writeFileFromString(mdpInputFileName, mdpString);
142 MdrunTestFixture::useStringAsNdxFile(const char *ndxString)
144 gmx::File::writeFileFromString(ndxFileName, ndxString);
148 MdrunTestFixture::useTopGroAndNdxFromDatabase(const char *name)
150 topFileName = fileManager_.getInputFilePath((std::string(name) + ".top").c_str());
151 groFileName = fileManager_.getInputFilePath((std::string(name) + ".gro").c_str());
152 ndxFileName = fileManager_.getInputFilePath((std::string(name) + ".ndx").c_str());
156 MdrunTestFixture::callGromppOnThisRank()
159 caller.append("grompp");
160 caller.addOption("-f", mdpInputFileName);
161 caller.addOption("-n", ndxFileName);
162 caller.addOption("-p", topFileName);
163 caller.addOption("-c", groFileName);
165 caller.addOption("-po", mdpOutputFileName);
166 caller.addOption("-o", tprFileName);
168 return gmx_grompp(caller.argc(), caller.argv());
172 MdrunTestFixture::callGrompp()
175 // When compiled with external MPI, only call one instance of the
177 if (0 != gmx_node_rank())
182 return callGromppOnThisRank();
186 MdrunTestFixture::callMdrun(const CommandLine &callerRef)
188 /* Conforming to style guide by not passing a non-const reference
189 to this function. Passing a non-const reference might make it
190 easier to write code that incorrectly re-uses callerRef after
191 the call to this function. */
192 CommandLine caller(callerRef);
193 caller.addOption("-s", tprFileName);
195 caller.addOption("-g", logFileName);
196 caller.addOption("-e", edrFileName);
197 caller.addOption("-o", fullPrecisionTrajectoryFileName);
198 caller.addOption("-x", reducedPrecisionTrajectoryFileName);
200 caller.addOption("-deffnm", fileManager_.getTemporaryFilePath("state"));
204 caller.addOption("-nsteps", nsteps);
207 #ifdef GMX_THREAD_MPI
208 caller.addOption("-nt", g_numThreads);
211 caller.addOption("-ntomp", g_numOpenMPThreads);
214 return gmx_mdrun(caller.argc(), caller.argv());
218 MdrunTestFixture::callMdrun()
221 caller.append("mdrun");
222 return callMdrun(caller);