pme_load_balancing.cpp File Reference

#include "gmxpre.h"
#include "pme_load_balancing.h"
#include <cassert>
#include <cmath>
#include <algorithm>
#include "gromacs/domdec/dlb.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/domdec/partition.h"
#include "gromacs/ewald/ewald_utils.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/fft/calcgrid.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/functions.h"
#include "gromacs/mdlib/dispersioncorrection.h"
#include "gromacs/mdlib/forcerec.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/timing/walltime_accounting.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/vec.h"
#include "pme_internal.h"
#include "pme_pp.h"

Include dependency graph for pme_load_balancing.cpp:

Description

This file implements the PmeLoadBalancing class.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
struct	gmx::pme_setup_t
	Parameters and settings for one PP-PME setup. More...
struct	gmx::Cutoffs
	Struct for holding information on initial cut-off distances and the box. More...
class	gmx::PmeLoadBalancing::Impl
	Impl class for PmeLoadBalancing. More...

Enumerations
enum	gmx::PmeLoadBalancingLimit : int {   No, Box, DD, PmeGrid,   MaxScaling, Count }
	Enumeration whose values describe the effect limiting the load balancing.

Functions
static const char *	gmx::enumValueToString (PmeLoadBalancingLimit enumValue)
	Descriptive strings for PmeLoadBalancingLimit enumValue.
bool	gmx::pmeTuningIsSupported (CoulombInteractionType coulombInteractionType, bool reproducibilityRequested, const SimulationWorkload &simulationWork)
	Returns whether PME tuning is supported.
static Cutoffs	gmx::getCutoffs (const t_inputrec &ir, const matrix box, const interaction_const_t &ic, const nonbonded_verlet_t &nbv)
	Computes and returns initially set cutoffs and box.
static int	gmx::numPmeGridPoints (const pme_setup_t &setup)
	Return product of the number of PME grid points in each dimension.
static void	gmx::printGrid (FILE *fp_err, const MDLogger &mdlog, const char *pre, const char *desc, const pme_setup_t &set, double cycles)
	Print the PME grid.
static void	gmx::printLoadBalLimited (FILE *fp_err, const MDLogger &mdlog, int64_t step, const PmeLoadBalancingLimit limited, const pme_setup_t &setup)
	Print descriptive string about what limits PME load balancing.
static void	gmx::applySetup (pme_setup_t *setup, gmx_pme_t *pmedataOfSetup0, const t_inputrec &ir, interaction_const_t *ic, nonbonded_verlet_t *nbv, gmx_domdec_t *dd)
	Updates all the mdrun machinery for setup, setup->pmedata might be updated.
static bool	gmx::processCycles (FILE *fp_err, const MDLogger &mdlog, const double cycles, const int64_t step, const bool isInLastStage, pme_setup_t *set)
	Checks the cycles and adds them to *set. More...
static void	gmx::printLoadBalSetup (const MDLogger &mdlog, const char *name, const pme_setup_t &setup)
	Print one load-balancing setting.
static void	gmx::printLoadBalSettings (const PmeLoadBalancingLimit limited, const bool currentSetupIsLastSetup, const pme_setup_t &currentSetup, const pme_setup_t &originalSetup, const bool useGpuForNonbondeds, const MDLogger &mdlog)
	Print all load-balancing settings.

Variables
const int	gmx::PMETunePeriod = 50
	After 50 nstlist periods of not observing imbalance: never tune PME.
const real	gmx::loadBalanceTriggerFactor = 1.05
	Trigger PME load balancing at more than 5% PME overload.
const real	gmx::c_maxSpacingScaling = 1.7
	Scale the grid by a most at factor 1.7. More...
const real	gmx::gridpointsScaleFactor = 0.8
	In the initial scan, step by grids that are at least a factor 0.8 coarser.
const real	gmx::relativeEfficiencyFactor = 1.05
	In the initial scan, try to skip grids with uneven x/y/z spacing, checking if the "efficiency" is more than 5% worse than the previous grid.
const real	gmx::maxRelativeSlowdownAccepted = 1.12
	Rerun until a run is 12% slower setups than the fastest run so far.
const real	gmx::maxFluctuationAccepted = 1.02
	If setups get more than 2% faster, do another round to avoid choosing a slower setup due to acceleration or fluctuations.
const int	gmx::c_numFirstTuningIntervalSkip = 5
	Number of nstlist long tuning intervals to skip before starting.
const int	gmx::c_numFirstTuningIntervalSkipWithSepPme = 3
	Number of nstlist long tuning intervals to skip before starting.
const int	gmx::c_numPostSwitchTuningIntervalSkip = 1
	Number of nstlist long tuning intervals to skip after switching to a new setting.
const double	gmx::c_startupTimeDelay = 5.0
	Number of seconds to delay the tuning at startup to allow processors clocks to ramp up.