* and after a switch point doesn't change too much.
*/
-//! Constant used to help minimize preprocessed code
-static const bool bHasOmpSupport = GMX_OPENMP;
-
/*! \brief The minimum number of atoms per thread-MPI thread when GPUs
* are present. With fewer atoms than this, the number of thread-MPI
* ranks will get lowered.
*/
-static const int min_atoms_per_mpi_thread = 90;
+static constexpr int min_atoms_per_mpi_thread = 90;
/*! \brief The minimum number of atoms per GPU with thread-MPI
* active. With fewer atoms than this, the number of thread-MPI ranks
* will get lowered.
*/
-static const int min_atoms_per_gpu = 900;
+static constexpr int min_atoms_per_gpu = 900;
/**@{*/
/*! \brief Constants for implementing default divisions of threads */
* Sandy/Ivy Bridge, Has/Broadwell. By checking for AVX instead of
* model numbers we ensure also future Intel CPUs are covered.
*/
-const int nthreads_omp_faster_default = 8;
-const int nthreads_omp_faster_Nehalem = 12;
-const int nthreads_omp_faster_Intel_AVX = 16;
-const int nthreads_omp_faster_AMD_Ryzen = 16;
+constexpr int nthreads_omp_faster_default = 8;
+constexpr int nthreads_omp_faster_Nehalem = 12;
+constexpr int nthreads_omp_faster_Intel_AVX = 16;
+constexpr int nthreads_omp_faster_AMD_Ryzen = 16;
/* For CPU only runs the fastest options are usually MPI or OpenMP only.
* With one GPU, using MPI only is almost never optimal, so we need to
* compare running pure OpenMP with combined MPI+OpenMP. This means higher
* OpenMP threads counts can still be ok. Multiplying the numbers above
* by a factor of 2 seems to be a good estimate.
*/
-const int nthreads_omp_faster_gpu_fac = 2;
+constexpr int nthreads_omp_faster_gpu_fac = 2;
/* This is the case with MPI (2 or more MPI PP ranks).
* By default we will terminate with a fatal error when more than 8
* we first try 6 OpenMP threads and then less until the number of MPI ranks
* is divisible by the number of GPUs.
*/
-#if GMX_OPENMP && GMX_MPI
-const int nthreads_omp_mpi_ok_max = 8;
-const int nthreads_omp_mpi_ok_min_cpu = 1;
-#endif
-const int nthreads_omp_mpi_ok_min_gpu = 2;
-const int nthreads_omp_mpi_target_max = 6;
+constexpr int nthreads_omp_mpi_ok_max = 8;
+constexpr int nthreads_omp_mpi_ok_min_cpu = 1;
+constexpr int nthreads_omp_mpi_ok_min_gpu = 2;
+constexpr int nthreads_omp_mpi_target_max = 6;
/**@}*/
const gmx::CpuInfo &cpuInfo,
gmx_bool bUseGPU)
{
-#if GMX_OPENMP && GMX_MPI
- if (nrank > 1)
+ if (GMX_OPENMP && GMX_MPI && (nrank > 1))
{
return nthreads_omp_mpi_ok_max;
}
else
-#endif
{
return nthreads_omp_faster(cpuInfo, bUseGPU);
}
/* In this case it is unclear if we should use 1 rank per GPU
* or more or less, so we require also setting the number of ranks.
*/
- gmx_fatal(FARGS, "When using GPUs, setting the number of OpenMP threads without specifying the number of ranks can lead to conflicting demands. Please specify the number of thread-MPI ranks as well (option -ntmpi).");
+ gmx_fatal(FARGS, "When using GPUs, setting the number of OpenMP threads without specifying the number "
+ "of ranks can lead to conflicting demands. Please specify the number of thread-MPI ranks "
+ "as well (option -ntmpi).");
}
nrank = ngpu;
* If the user does not set the number of OpenMP threads, nthreads_omp==0 and
* this code has no effect.
*/
- GMX_RELEASE_ASSERT(hw_opt.nthreads_omp >= 0, "nthreads_omp is negative, but previous checks should have prevented this");
+ GMX_RELEASE_ASSERT(hw_opt.nthreads_omp >= 0, "nthreads_omp is negative, but previous checks should "
+ "have prevented this");
while (nrank*hw_opt.nthreads_omp > hwinfo->nthreads_hw_avail && nrank > 1)
{
nrank--;
std::string message = checker.getMessage();
if (hw_opt->nthreads_tmpi > 1)
{
- gmx_fatal(FARGS, "%s However, you asked for more than 1 thread-MPI rank, so mdrun cannot continue. Choose a single rank, or a different algorithm.", message.c_str());
+ gmx_fatal(FARGS, "%s However, you asked for more than 1 thread-MPI rank, so mdrun cannot continue. "
+ "Choose a single rank, or a different algorithm.", message.c_str());
}
GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted("%s Choosing to use only a single thread-MPI rank.", message.c_str());
return 1;
if (nthreads_hw <= 0)
{
/* This should normally not happen, but if it does, we handle it */
- gmx_fatal(FARGS, "The number of available hardware threads can not be detected, please specify the number of MPI ranks and the number of OpenMP threads (if supported) manually with options -ntmpi and -ntomp, respectively");
+ gmx_fatal(FARGS, "The number of available hardware threads can not be detected, please specify the number of "
+ "MPI ranks and the number of OpenMP threads (if supported) manually with options "
+ "-ntmpi and -ntomp, respectively");
}
/* How many total (#tMPI*#OpenMP) threads can we start? */
/* We reduced the number of tMPI ranks, which means we might violate
* our own efficiency checks if we simply use all hardware threads.
*/
- if (bHasOmpSupport && hw_opt->nthreads_omp <= 0 && hw_opt->nthreads_tot <= 0)
+ if (GMX_OPENMP && hw_opt->nthreads_omp <= 0 && hw_opt->nthreads_tot <= 0)
{
/* The user set neither the total nor the OpenMP thread count,
* we should use all hardware threads, unless we will violate
t_commrec *cr,
const gmx::MDLogger &mdlog)
{
- GMX_UNUSED_VALUE(hwinfo);
#if GMX_OPENMP && GMX_MPI
+ GMX_UNUSED_VALUE(hwinfo);
+
int nth_omp_min, nth_omp_max;
char buf[1000];
-#if GMX_THREAD_MPI
- const char *mpi_option = " (option -ntmpi)";
-#else
- const char *mpi_option = "";
-#endif
+ const char *mpi_option = GMX_THREAD_MPI ? " (option -ntmpi)" : "";
/* This function should be called after thread-MPI (when configured) and
* OpenMP have been initialized. Check that here.
*/
-#if GMX_THREAD_MPI
- GMX_RELEASE_ASSERT(nthreads_omp_faster_default >= nthreads_omp_mpi_ok_max, "Inconsistent OpenMP thread count default values");
-#endif
+ if (GMX_THREAD_MPI)
+ {
+ GMX_RELEASE_ASSERT(nthreads_omp_faster_default >= nthreads_omp_mpi_ok_max,
+ "Inconsistent OpenMP thread count default values");
+ }
GMX_RELEASE_ASSERT(gmx_omp_nthreads_get(emntDefault) >= 1, "Must have at least one OpenMP thread");
nth_omp_min = gmx_omp_nthreads_get(emntDefault);
int count[3], count_max[3];
count[0] = -nth_omp_min;
- count[1] = nth_omp_max;
- count[2] = int(willUsePhysicalGpu);
+ count[1] = nth_omp_max;
+ count[2] = int(willUsePhysicalGpu);
MPI_Allreduce(count, count_max, 3, MPI_INT, MPI_MAX, cr->mpi_comm_mysim);
/* In case of an inhomogeneous run setup we use the maximum counts */
nth_omp_min = -count_max[0];
- nth_omp_max = count_max[1];
+ nth_omp_max = count_max[1];
anyRankIsUsingGpus = count_max[2] > 0;
}
nth_omp_max > nthreads_omp_mpi_ok_max)
{
/* Note that we print target_max here, not ok_max */
- sprintf(buf, "Your choice of number of MPI ranks and amount of resources results in using %d OpenMP threads per rank, which is most likely inefficient. The optimum is usually between %d and %d threads per rank.",
+ sprintf(buf, "Your choice of number of MPI ranks and amount of resources results in using %d OpenMP "
+ "threads per rank, which is most likely inefficient. The optimum is usually between %d and"
+ " %d threads per rank.",
nth_omp_max,
nthreads_omp_mpi_ok_min,
nthreads_omp_mpi_target_max);
* probably the only way to ensure that all users don't waste
* a lot of resources, since many users don't read logs/stderr.
*/
- gmx_fatal(FARGS, "%s If you want to run with this setup, specify the -ntomp option. But we suggest to change the number of MPI ranks%s.", buf, mpi_option);
+ gmx_fatal(FARGS, "%s If you want to run with this setup, specify the -ntomp option. But we suggest to "
+ "change the number of MPI ranks%s.",
+ buf, mpi_option);
}
}
}
-#else /* GMX_OPENMP && GMX_MPI */
- /* No OpenMP and/or MPI: it doesn't make much sense to check */
+#else // !GMX_OPENMP || ! GMX_MPI
GMX_UNUSED_VALUE(bNtOmpOptionSet);
GMX_UNUSED_VALUE(willUsePhysicalGpu);
GMX_UNUSED_VALUE(cr);
+ GMX_UNUSED_VALUE(nthreads_omp_mpi_ok_max);
+ GMX_UNUSED_VALUE(nthreads_omp_mpi_ok_min_cpu);
/* Check if we have more than 1 physical core, if detected,
* or more than 1 hardware thread if physical cores were not detected.
*/
if (!GMX_OPENMP && !GMX_MPI && hwinfo->hardwareTopology->numberOfCores() > 1)
{
- GMX_LOG(mdlog.warning).asParagraph().appendText("NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core");
+ GMX_LOG(mdlog.warning).asParagraph().appendText(
+ "NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core");
}
-#endif /* GMX_OPENMP && GMX_MPI */
+#endif // end GMX_OPENMP && GMX_MPI
}
*/
if (hw_opt->nthreads_omp < 0)
{
- gmx_fatal(FARGS, "The number of OpenMP threads supplied on the command line is %d, which is negative and not allowed", hw_opt->nthreads_omp);
+ gmx_fatal(FARGS, "The number of OpenMP threads supplied on the command line is %d, which is negative "
+ "and not allowed", hw_opt->nthreads_omp);
}
/* Check for OpenMP settings stored in environment variables, which can
/* Check restrictions on the user supplied options before modifying them.
* TODO: Put the user values in a const struct and preserve them.
*/
-#if !GMX_THREAD_MPI
- if (hw_opt->nthreads_tot > 0)
- {
- gmx_fatal(FARGS, "Setting the total number of threads is only supported with thread-MPI and GROMACS was compiled without thread-MPI");
- }
- if (hw_opt->nthreads_tmpi > 0)
+ if (!GMX_THREAD_MPI)
{
- gmx_fatal(FARGS, "Setting the number of thread-MPI ranks is only supported with thread-MPI and GROMACS was compiled without thread-MPI");
- }
-#endif
+ if (hw_opt->nthreads_tot > 0)
+ {
+ gmx_fatal(FARGS, "Setting the total number of threads is only supported with thread-MPI and GROMACS was "
+ "compiled without thread-MPI");
+ }
+ if (hw_opt->nthreads_tmpi > 0)
+ {
+ gmx_fatal(FARGS, "Setting the number of thread-MPI ranks is only supported with thread-MPI and GROMACS was "
+ "compiled without thread-MPI");
+ }
+ }
/* With thread-MPI the master thread sets hw_opt->totNumThreadsIsAuto.
* The other threads receive a partially processed hw_opt from the master
* thread and should not set hw_opt->totNumThreadsIsAuto again.
hw_opt->totNumThreadsIsAuto = (hw_opt->nthreads_omp == 0 && hw_opt->nthreads_omp_pme == 0 && hw_opt->nthreads_tot == 0);
}
- if (bHasOmpSupport)
+ if (GMX_OPENMP)
{
/* Check restrictions on PME thread related options set by the user */
* but since the thread count can differ per rank,
* we can't easily avoid this.
*/
- gmx_fatal(FARGS, "You need to explicitly specify the number of PME ranks (-npme) when using different number of OpenMP threads for PP and PME ranks");
+ gmx_fatal(FARGS, "You need to explicitly specify the number of PME ranks (-npme) when using "
+ "different numbers of OpenMP threads for PP and PME ranks");
}
}
else
hw_opt->nthreads_omp > 0 &&
hw_opt->nthreads_tot != hw_opt->nthreads_tmpi*hw_opt->nthreads_omp)
{
- gmx_fatal(FARGS, "The total number of threads requested (%d) does not match the thread-MPI ranks (%d) times the OpenMP threads (%d) requested",
+ gmx_fatal(FARGS, "The total number of threads requested (%d) does not match the thread-MPI ranks (%d) "
+ "times the OpenMP threads (%d) requested",
hw_opt->nthreads_tot, hw_opt->nthreads_tmpi, hw_opt->nthreads_omp);
}
if (hw_opt->nthreads_tmpi > 0 &&
hw_opt->nthreads_tot % hw_opt->nthreads_tmpi != 0)
{
- gmx_fatal(FARGS, "The total number of threads requested (%d) is not divisible by the number of thread-MPI ranks requested (%d)",
+ gmx_fatal(FARGS, "The total number of threads requested (%d) is not divisible by the number of thread-MPI "
+ "ranks requested (%d)",
hw_opt->nthreads_tot, hw_opt->nthreads_tmpi);
}
if (hw_opt->nthreads_omp > 0 &&
hw_opt->nthreads_tot % hw_opt->nthreads_omp != 0)
{
- gmx_fatal(FARGS, "The total number of threads requested (%d) is not divisible by the number of OpenMP threads requested (%d)",
+ gmx_fatal(FARGS, "The total number of threads requested (%d) is not divisible by the number of OpenMP "
+ "threads requested (%d)",
hw_opt->nthreads_tot, hw_opt->nthreads_omp);
}
}
{
if (hw_opt->nthreads_omp > hw_opt->nthreads_tot)
{
- gmx_fatal(FARGS, "You requested %d OpenMP threads with %d total threads. Choose a total number of threads that is a multiple of the number of OpenMP threads.",
+ gmx_fatal(FARGS, "You requested %d OpenMP threads with %d total threads. Choose a total number of threads "
+ "that is a multiple of the number of OpenMP threads.",
hw_opt->nthreads_omp, hw_opt->nthreads_tot);
}
if (hw_opt->nthreads_tmpi > hw_opt->nthreads_tot)
{
- gmx_fatal(FARGS, "You requested %d thread-MPI ranks with %d total threads. Choose a total number of threads that is a multiple of the number of thread-MPI ranks.",
+ gmx_fatal(FARGS, "You requested %d thread-MPI ranks with %d total threads. Choose a total number of "
+ "threads that is a multiple of the number of thread-MPI ranks.",
hw_opt->nthreads_tmpi, hw_opt->nthreads_tot);
}
}
/* We only have OpenMP support for PME only nodes */
if (hw_opt->nthreads_omp > 1)
{
- gmx_fatal(FARGS, "OpenMP threads have been requested with cut-off scheme %s, but these are only supported with cut-off scheme %s",
+ gmx_fatal(FARGS, "OpenMP threads have been requested with cut-off scheme %s, but these are only supported "
+ "with cut-off scheme %s",
ecutscheme_names[cutoff_scheme],
ecutscheme_names[ecutsVERLET]);
}
PmeRunMode pmeRunMode,
const gmx_mtop_t &mtop)
{
-#if GMX_THREAD_MPI
- GMX_RELEASE_ASSERT(hw_opt->nthreads_tmpi >= 1, "Must have at least one thread-MPI rank");
-
- /* If the user set the total number of threads on the command line
- * and did not specify the number of OpenMP threads, set the latter here.
- */
- if (hw_opt->nthreads_tot > 0 && hw_opt->nthreads_omp <= 0)
+ if (GMX_THREAD_MPI)
{
- hw_opt->nthreads_omp = hw_opt->nthreads_tot/hw_opt->nthreads_tmpi;
- if (!bHasOmpSupport && hw_opt->nthreads_omp > 1)
+ GMX_RELEASE_ASSERT(hw_opt->nthreads_tmpi >= 1, "Must have at least one thread-MPI rank");
+
+ /* If the user set the total number of threads on the command line
+ * and did not specify the number of OpenMP threads, set the latter here.
+ */
+ if (hw_opt->nthreads_tot > 0 && hw_opt->nthreads_omp <= 0)
{
- gmx_fatal(FARGS, "You (indirectly) asked for OpenMP threads by setting -nt > -ntmpi, but GROMACS was compiled without OpenMP support");
+ hw_opt->nthreads_omp = hw_opt->nthreads_tot / hw_opt->nthreads_tmpi;
+
+ if (!GMX_OPENMP && hw_opt->nthreads_omp > 1)
+ {
+ gmx_fatal(FARGS, "You (indirectly) asked for OpenMP threads by setting -nt > -ntmpi, but GROMACS was "
+ "compiled without OpenMP support");
+ }
}
}
-#endif
-
/* With both non-bonded and PME on GPU, the work left on the CPU is often
* (much) slower with SMT than without SMT. This is mostly the case with
* few atoms per core. Thus, if the number of threads is set to auto,
* We currently only limit SMT for simulations using a single rank.
* TODO: Consider limiting also for multi-rank simulations.
*/
- bool canChooseNumOpenmpThreads = (bHasOmpSupport && hw_opt->nthreads_omp <= 0);
+ bool canChooseNumOpenmpThreads = (GMX_OPENMP && hw_opt->nthreads_omp <= 0);
bool haveSmtSupport = (hwinfo.hardwareTopology->supportLevel() >= gmx::HardwareTopology::SupportLevel::Basic &&
hwinfo.hardwareTopology->machine().logicalProcessorCount > hwinfo.hardwareTopology->numberOfCores());
bool simRunsSingleRankNBAndPmeOnGpu = (cr->nnodes == 1 && pmeRunMode == PmeRunMode::GPU);
}
}
- GMX_RELEASE_ASSERT(bHasOmpSupport || hw_opt->nthreads_omp == 1, "Without OpenMP support, only one thread per rank can be used");
+ GMX_RELEASE_ASSERT(GMX_OPENMP || hw_opt->nthreads_omp == 1, "Without OpenMP support, only one thread per rank can be used");
/* We are done with updating nthreads_omp, we can set nthreads_omp_pme */
if (hw_opt->nthreads_omp_pme <= 0 && hw_opt->nthreads_omp > 0)
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff