int
MdrunTestFixture::callGrompp()
{
#ifdef GMX_LIB_MPI
// When compiled with external MPI, only call one instance of the
// grompp function
if (0 != gmx_node_rank())
{
return 0;
}
#endif
return callGromppOnThisRank();
}
int
SimulationRunner::callGrompp()
{
int returnValue = 0;
#if GMX_LIB_MPI
// When compiled with external MPI, we're trying to run mdrun with
// MPI, but we need to make sure that we only do grompp on one
// rank
if (0 == gmx_node_rank())
#endif
{
returnValue = callGromppOnThisRank();
}
#if GMX_LIB_MPI
// Make sure rank zero has written the .tpr file before other
// ranks try to read it. Thread-MPI and serial do this just fine
// on their own.
MPI_Barrier(MPI_COMM_WORLD);
#endif
return returnValue;
}
