src/programs/mdrun/tests/moduletest.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  * \brief
  37  * Implements classes in moduletest.h.
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \ingroup module_mdrun_integration_tests
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "moduletest.h"
  45
  46 #include "config.h"
  47
  48 #include <cstdio>
  49
  50 #include "gromacs/gmxpreprocess/grompp.h"
  51 #include "gromacs/hardware/detecthardware.h"
  52 #include "gromacs/options/basicoptions.h"
  53 #include "gromacs/options/ioptionscontainer.h"
  54 #include "gromacs/utility/basedefinitions.h"
  55 #include "gromacs/utility/basenetwork.h"
  56 #include "gromacs/utility/gmxmpi.h"
  57 #include "gromacs/utility/textwriter.h"
  58 #include "programs/mdrun/mdrun_main.h"
  59
  60 #include "testutils/cmdlinetest.h"
  61 #include "testutils/integrationtests.h"
  62 #include "testutils/testoptions.h"
  63
  64 namespace gmx
  65 {
  66 namespace test
  67 {
  68
  69 /********************************************************************
  70  * MdrunTestFixture
  71  */
  72
  73 namespace
  74 {
  75
  76 #if GMX_THREAD_MPI || defined(DOXYGEN)
  77 //! Number of tMPI threads for child mdrun call.
  78 int g_numThreads = 1;
  79 #endif
  80 #if GMX_OPENMP || defined(DOXYGEN)
  81 //! Number of OpenMP threads for child mdrun call.
  82 int g_numOpenMPThreads = 1;
  83 #endif
  84 //! \cond
  85 GMX_TEST_OPTIONS(MdrunTestOptions, options)
  86 {
  87     GMX_UNUSED_VALUE(options);
  88 #if GMX_THREAD_MPI
  89     options->addOption(IntegerOption("nt").store(&g_numThreads)
  90                            .description("Number of thread-MPI threads/ranks for child mdrun calls"));
  91 #endif
  92 #if GMX_OPENMP
  93     options->addOption(IntegerOption("nt_omp").store(&g_numOpenMPThreads)
  94                            .description("Number of OpenMP threads for child mdrun calls"));
  95 #endif
  96 }
  97 //! \endcond
  98
  99 }
 100
 101 SimulationRunner::SimulationRunner(IntegrationTestFixture *fixture) :
 102     fixture_(fixture),
 103     topFileName_(),
 104     groFileName_(),
 105     fullPrecisionTrajectoryFileName_(),
 106     ndxFileName_(),
 107     mdpInputFileName_(fixture_->fileManager_.getTemporaryFilePath("input.mdp")),
 108     mdpOutputFileName_(fixture_->fileManager_.getTemporaryFilePath("output.mdp")),
 109     tprFileName_(fixture_->fileManager_.getTemporaryFilePath(".tpr")),
 110     logFileName_(fixture_->fileManager_.getTemporaryFilePath(".log")),
 111     edrFileName_(fixture_->fileManager_.getTemporaryFilePath(".edr")),
 112     nsteps_(-2)
 113 {
 114 #if GMX_LIB_MPI
 115     GMX_RELEASE_ASSERT(gmx_mpi_initialized(), "MPI system not initialized for mdrun tests");
 116 #endif
 117 }
 118
 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.
 123 void
 124 SimulationRunner::useEmptyMdpFile()
 125 {
 126     // TODO When removing the group scheme, update actual and potential users of useEmptyMdpFile
 127     useStringAsMdpFile("cutoff-scheme = Group\n");
 128 }
 129
 130 void
 131 SimulationRunner::useStringAsMdpFile(const char *mdpString)
 132 {
 133     useStringAsMdpFile(std::string(mdpString));
 134 }
 135
 136 void
 137 SimulationRunner::useStringAsMdpFile(const std::string &mdpString)
 138 {
 139     gmx::TextWriter::writeFileFromString(mdpInputFileName_, mdpString);
 140 }
 141
 142 void
 143 SimulationRunner::useStringAsNdxFile(const char *ndxString)
 144 {
 145     gmx::TextWriter::writeFileFromString(ndxFileName_, ndxString);
 146 }
 147
 148 void
 149 SimulationRunner::useTopGroAndNdxFromDatabase(const char *name)
 150 {
 151     topFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".top").c_str());
 152     groFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".gro").c_str());
 153     ndxFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".ndx").c_str());
 154 }
 155
 156 void
 157 SimulationRunner::useGroFromDatabase(const char *name)
 158 {
 159     groFileName_ = fixture_->fileManager_.getInputFilePath((std::string(name) + ".gro").c_str());
 160 }
 161
 162 int
 163 SimulationRunner::callGromppOnThisRank(const CommandLine &callerRef)
 164 {
 165     CommandLine caller;
 166     caller.append("grompp");
 167     caller.merge(callerRef);
 168     caller.addOption("-f", mdpInputFileName_);
 169     caller.addOption("-n", ndxFileName_);
 170     caller.addOption("-p", topFileName_);
 171     caller.addOption("-c", groFileName_);
 172
 173     caller.addOption("-po", mdpOutputFileName_);
 174     caller.addOption("-o", tprFileName_);
 175
 176     return gmx_grompp(caller.argc(), caller.argv());
 177 }
 178
 179 int
 180 SimulationRunner::callGromppOnThisRank()
 181 {
 182     return callGromppOnThisRank(CommandLine());
 183 }
 184
 185 int
 186 SimulationRunner::callGrompp(const CommandLine &callerRef)
 187 {
 188     int returnValue = 0;
 189 #if GMX_LIB_MPI
 190     // When compiled with external MPI, we're trying to run mdrun with
 191     // MPI, but we need to make sure that we only do grompp on one
 192     // rank
 193     if (0 == gmx_node_rank())
 194 #endif
 195     {
 196         returnValue = callGromppOnThisRank(callerRef);
 197     }
 198 #if GMX_LIB_MPI
 199     // Make sure rank zero has written the .tpr file before other
 200     // ranks try to read it. Thread-MPI and serial do this just fine
 201     // on their own.
 202     MPI_Barrier(MPI_COMM_WORLD);
 203 #endif
 204     return returnValue;
 205 }
 206
 207 int
 208 SimulationRunner::callGrompp()
 209 {
 210     return callGrompp(CommandLine());
 211 }
 212
 213 int
 214 SimulationRunner::callMdrun(const CommandLine &callerRef)
 215 {
 216     /* Conforming to style guide by not passing a non-const reference
 217        to this function. Passing a non-const reference might make it
 218        easier to write code that incorrectly re-uses callerRef after
 219        the call to this function. */
 220
 221     CommandLine caller;
 222     caller.append("mdrun");
 223     caller.merge(callerRef);
 224     caller.addOption("-s", tprFileName_);
 225
 226     caller.addOption("-g", logFileName_);
 227     caller.addOption("-e", edrFileName_);
 228     caller.addOption("-o", fullPrecisionTrajectoryFileName_);
 229     caller.addOption("-x", reducedPrecisionTrajectoryFileName_);
 230
 231     caller.addOption("-deffnm", fixture_->fileManager_.getTemporaryFilePath("state"));
 232
 233     if (nsteps_ > -2)
 234     {
 235         caller.addOption("-nsteps", nsteps_);
 236     }
 237
 238 #if GMX_MPI
 239 #  if GMX_GPU != GMX_GPU_NONE
 240 #    if GMX_THREAD_MPI
 241     int         numGpusNeeded = g_numThreads;
 242 #    else   /* Must be real MPI */
 243     int         numGpusNeeded = gmx_node_num();
 244 #    endif
 245     std::string gpuIdString(numGpusNeeded, '0');
 246     caller.addOption("-gpu_id", gpuIdString.c_str());
 247 #  endif
 248 #endif
 249
 250 #if GMX_THREAD_MPI
 251     caller.addOption("-ntmpi", g_numThreads);
 252 #endif
 253
 254 #if GMX_OPENMP
 255     caller.addOption("-ntomp", g_numOpenMPThreads);
 256 #endif
 257
 258 #if GMX_GPU != GMX_GPU_NONE
 259     /* TODO Ideally, with real MPI, we could call
 260      * gmx_collect_hardware_mpi() here and find out how many nodes
 261      * mdrun will run on. For now, we assume that we're running on one
 262      * node regardless of the number of ranks, because that's true in
 263      * Jenkins and for most developers running the tests. */
 264     int numberOfNodes = 1;
 265 #if GMX_THREAD_MPI
 266     /* Can't use gmx_node_num() because it is only valid after spawn of thread-MPI threads */
 267     int numberOfRanks = g_numThreads;
 268 #elif GMX_LIB_MPI
 269     int numberOfRanks = gmx_node_num();
 270 #else
 271     int numberOfRanks = 1;
 272 #endif
 273     if (numberOfRanks > numberOfNodes && !gmx_multiple_gpu_per_node_supported())
 274     {
 275         if (gmx_node_rank() == 0)
 276         {
 277             fprintf(stderr, "GROMACS in this build configuration cannot run on more than one GPU per node,\n so with %d ranks and %d nodes, this test will disable GPU support", numberOfRanks, numberOfNodes);
 278         }
 279         caller.addOption("-nb", "cpu");
 280     }
 281 #endif
 282     return gmx_mdrun(caller.argc(), caller.argv());
 283 }
 284
 285 int
 286 SimulationRunner::callMdrun()
 287 {
 288     return callMdrun(CommandLine());
 289 }
 290
 291 // ====
 292
 293 MdrunTestFixtureBase::MdrunTestFixtureBase()
 294 {
 295 #if GMX_LIB_MPI
 296     GMX_RELEASE_ASSERT(gmx_mpi_initialized(), "MPI system not initialized for mdrun tests");
 297 #endif
 298 }
 299
 300 MdrunTestFixtureBase::~MdrunTestFixtureBase()
 301 {
 302 }
 303
 304 // ====
 305
 306 MdrunTestFixture::MdrunTestFixture() : runner_(this)
 307 {
 308 }
 309
 310 MdrunTestFixture::~MdrunTestFixture()
 311 {
 312 }
 313
 314 } // namespace test
 315 } // namespace gmx