int
MdrunTestFixture::callMdrun(const CommandLine &callerRef)
{
/* Conforming to style guide by not passing a non-const reference
to this function. Passing a non-const reference might make it
easier to write code that incorrectly re-uses callerRef after
the call to this function. */
CommandLine caller(callerRef);
caller.addOption("-s", tprFileName);
caller.addOption("-g", logFileName);
caller.addOption("-e", edrFileName);
caller.addOption("-o", fullPrecisionTrajectoryFileName);
caller.addOption("-x", reducedPrecisionTrajectoryFileName);
caller.addOption("-deffnm", fileManager_.getTemporaryFilePath("state"));
if (nsteps > -2)
{
caller.addOption("-nsteps", nsteps);
}
#ifdef GMX_THREAD_MPI
caller.addOption("-nt", g_numThreads);
#endif
#ifdef GMX_OPENMP
caller.addOption("-ntomp", g_numOpenMPThreads);
#endif
return gmx_mdrun(caller.argc(), caller.argv());
}
int
SimulationRunner::callMdrun(const CommandLine &callerRef)
{
/* Conforming to style guide by not passing a non-const reference
to this function. Passing a non-const reference might make it
easier to write code that incorrectly re-uses callerRef after
the call to this function. */
CommandLine caller(callerRef);
caller.addOption("-s", tprFileName_);
caller.addOption("-g", logFileName_);
caller.addOption("-e", edrFileName_);
caller.addOption("-o", fullPrecisionTrajectoryFileName_);
caller.addOption("-x", reducedPrecisionTrajectoryFileName_);
caller.addOption("-deffnm", fixture_->fileManager_.getTemporaryFilePath("state"));
if (nsteps_ > -2)
{
caller.addOption("-nsteps", nsteps_);
}
#ifdef GMX_MPI
# ifdef GMX_GPU
# ifdef GMX_THREAD_MPI
int numGpusNeeded = g_numThreads;
# else /* Must be real MPI */
int numGpusNeeded = gmx_node_num();
# endif
std::string gpuIdString(numGpusNeeded, '0');
caller.addOption("-gpu_id", gpuIdString.c_str());
# endif
#endif
#ifdef GMX_THREAD_MPI
caller.addOption("-nt", g_numThreads);
#endif
#ifdef GMX_OPENMP
caller.addOption("-ntomp", g_numOpenMPThreads);
#endif
return gmx_mdrun(caller.argc(), caller.argv());
}
int
SimulationRunner::callMdrun(const CommandLine &callerRef)
{
/* Conforming to style guide by not passing a non-const reference
to this function. Passing a non-const reference might make it
easier to write code that incorrectly re-uses callerRef after
the call to this function. */
CommandLine caller(callerRef);
caller.addOption("-s", tprFileName_);
caller.addOption("-g", logFileName_);
caller.addOption("-e", edrFileName_);
caller.addOption("-o", fullPrecisionTrajectoryFileName_);
caller.addOption("-x", reducedPrecisionTrajectoryFileName_);
caller.addOption("-deffnm", fixture_->fileManager_.getTemporaryFilePath("state"));
if (nsteps_ > -2)
{
caller.addOption("-nsteps", nsteps_);
}
#if GMX_MPI
# if GMX_GPU != GMX_GPU_NONE
# if GMX_THREAD_MPI
int numGpusNeeded = g_numThreads;
# else /* Must be real MPI */
int numGpusNeeded = gmx_node_num();
# endif
std::string gpuIdString(numGpusNeeded, '0');
caller.addOption("-gpu_id", gpuIdString.c_str());
# endif
#endif
#if GMX_THREAD_MPI
caller.addOption("-ntmpi", g_numThreads);
#endif
#if GMX_OPENMP
caller.addOption("-ntomp", g_numOpenMPThreads);
#endif
#if GMX_GPU != GMX_GPU_NONE
/* TODO Ideally, with real MPI, we could call
* gmx_collect_hardware_mpi() here and find out how many nodes
* mdrun will run on. For now, we assume that we're running on one
* node regardless of the number of ranks, because that's true in
* Jenkins and for most developers running the tests. */
int numberOfNodes = 1;
#if GMX_THREAD_MPI
/* Can't use gmx_node_num() because it is only valid after spawn of thread-MPI threads */
int numberOfRanks = g_numThreads;
#elif GMX_LIB_MPI
int numberOfRanks = gmx_node_num();
#else
int numberOfRanks = 1;
#endif
if (numberOfRanks > numberOfNodes && !gmx_multiple_gpu_per_node_supported())
{
if (gmx_node_rank() == 0)
{
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);
}
caller.addOption("-nb", "cpu");
}
#endif
return gmx_mdrun(caller.argc(), caller.argv());
}
