cpaimd-charm-driver More...

#include "cpaimd.h"
#include "InstanceController.h"
#include "ENL_EKE_Collector.h"
#include "pcCreationManager.h"
#include "eesCache.h"
#include "AtomsCache.h"
#include "AtomsCompute.h"
#include "energyGroup.h"
#include "cp_state_ctrl/CP_State_Plane.h"
#include "cp_state_ctrl/CP_State_ParticlePlane.h"
#include "fft_slab_ctrl/fftCacheSlab.h"
#include "structure_factor/StructFactorCache.h"
#include "structure_factor/StructureFactor.h"
#include "paircalc/pcMapConfig.h"
#include "load_balance/PeList.h"
#include "utility/MapFile.h"
#include "PIBeadAtoms.h"
#include "utility/util.h"
#include "src_piny_physics_v1.0/include/class_defs/Interface_ctrl.h"
#include "src_piny_physics_v1.0/include/class_defs/PINY_INIT/PhysicsParamTrans.h"
#include "src_piny_physics_v1.0/include/class_defs/PINY_INIT/PhysicsAtomPosInit.h"
#include "MeshStreamingStrategy.h"
#include "MultiRingMulticast.h"
#include "OneTimeMulticastStrategy.h"
#include "TopoManager.h"
#include "TimeKeeper.h"
#include "charm++.h"
#include "PhysScratchCache.h"
#include <cmath>
#include <unistd.h>
#include <iostream>
#include <sstream>
#include <string>
#include <assert.h>
#include "mapvariables.h"
#include "commlibhandles.h"
#include "initializeUber.C"
#include "CPcharmParaInfo.def.h"
#include "timeKeeper.def.h"
#include "startupMessages.def.h"
#include "cp_state_ctrl/CP_State_GSpacePlane.h"
#include "cpaimd.def.h"

Macros
#define	OPENATOM_REVISION Unknown
	The build system should define this macro to be the commit identifier.

#define	_QUOTEIT(x) #x

#define	INQUOTES(x) _QUOTEIT(x)

Functions
void	initFFTLock (void)

void	init_commlib_strategies (int numRhoG, int numReal, int numRhoRhart, UberCollection thisInstance)
	Initialize Commlib communication strategies.

void	init_PIBeads (CPcharmParaInfo *sim, UberCollection thisInstance)
	Create the PIBeadAtoms array. More...

void	init_state_chares (int natm_nl, int natm_nl_grp_max, int numSfGrps, int doublePack, CPcharmParaInfo *sim, UberCollection thisInstance)
	Create the array elements for the GSpace, Particle and Real Space planes /////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////. More...

int	init_rho_chares (CPcharmParaInfo *sim, UberCollection thisInstance)
	Creating arrays CP_Rho_GSpacePlane, CP_Rho_GSpacePlaneHelper and CP_Rho_RealSpacePlane. More...

void	control_physics_to_driver (UberCollection thisInstance)
	Get the atoms and the parainfo /////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////. More...

static CkReductionMsg *	complexSum (int nMsg, CkReductionMsg **msgs)

void	get_grp_params (int natm_nl, int numSfDups, int indexSfGrp, int planeIndex, int n_ret, int istrt_ret, int *iend_ret)

int	atmGrpMap (int istart, int nsend, int listsize, int *listpe, int AtmGrp, int dup, int planeIndex)

int	gsprocNum (CPcharmParaInfo *sim, int state, int plane, int numInst)

void	mapOutput ()

bool	findCuboid (int &x, int &y, int &z, int &order, int maxX, int maxY, int maxZ, int maxT, int volume, int vn)
	return the cuboid x,y,z of a subpartition exactly matching that volume

void	registersumFastDouble (void)

CkReductionMsg *	sumFastDouble (int nMsg, CkReductionMsg **msgs)
	sum together matrices of doubles possibly faster than sum_double due to minimizing copies and using sameer's fastadd

void	create_Rho_fft_numbers (int nchareR, int nchareRHart, int rhoRsubplanes, int nplane, int sizeY, int ngridbHart, int numRXRho, int numRYRho, int numRXEext, int numRYEext, int *numSubGx)

void	setTraceUserEvents ()

void	computeMapOffsets ()

void	paircalcstartup (pc::pcConfig cfgSymmPC, pc::pcConfig cfgAsymmPC, CPcharmParaInfo *sim, int doublePack)
	stuff to be include before the decl or else

void	orthostartup (cp::ortho::orthoConfig orthoCfg, pc::pcConfig cfgSymmPC, pc::pcConfig cfgAsymmPC, CPcharmParaInfo sim, PeListFactory *peList4PCmapping)


void	init_eesNL_chares (int natm_nl, int natm_nl_grp_max, int doublePack, PeList exclusion, CPcharmParaInfo sim, UberCollection thisInstance)
	/addtogroup Particle More...

Variables
int	TimeKeeperID =0

std::vector< std::string >	TimeKeeperNames

UberCollection	thisInstance

int	numPes

bool	fakeTorus
	readonly defined in cpaimd.C

MDINTEGRATE	readonly_mdintegrate

MDATOMS	readonly_mdatoms

MDINTER	readonly_mdinter

MDINTRA	readonly_mdintra

GENERAL_DATA	readonly_general_data

CP	readonly_cp

double	Timer
	readonly globals

int	nstates

int	sizeX

int	nchareG

int	Ortho_UE_step2

int	Ortho_UE_step3

int	Ortho_UE_error

bool	Ortho_use_local_cb

int	done_init =0

int	planes_per_pe

CkGroupID	mCastGrpId
	Multicast manager group that handles many mcast/redns in the code. Grep for info.

CkReduction::reducerType	complexVectorAdderType

const char	OpenAtomRevision [] = INQUOTES(OPENATOM_REVISION)
	A global constant for use in the code.

CkReduction::reducerType	sumFastDoubleType

Detailed Description

cpaimd-charm-driver

This file contains cpaimd-charm-driver main. It creates and initializes all the arrays and libraries.

Definition in file cpaimd.C.

Function Documentation

void control_physics_to_driver ( UberCollection thisInstance )

Get the atoms and the parainfo /////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////.

make a group : create a proxy for the atom class and also a reduction client

Definition at line 2373 of file cpaimd.C.

void create_Rho_fft_numbers	(	int	nchareR,
		int	nchareRHart,
		int	rhoRsubplanes,
		int	nplane,
		int	sizeY,
		int	ngridbHart,
		int *	numRXRho,
		int *	numRYRho,
		int *	numRXEext,
		int *	numRYEext,
		int *	numSubGx
	)

Simple case : everyone is the same size

Subplane case : different sizes with subplanes label

Definition at line 2948 of file cpaimd.C.

Referenced by init_state_chares().

void init_eesNL_chares	(	int	natm_nl,
		int	natm_nl_grp_max,
		int	doublePack,
		PeList *	exclusion,
		CPcharmParaInfo *	sim,
		UberCollection	thisInstance
	)

/addtogroup Particle

Creating arrays CP_StateRealParticlePlane /////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////

Useful Local variables

Definition at line 1753 of file cpaimd.C.

void init_PIBeads	(	CPcharmParaInfo *	sim,
		UberCollection	thisInstance
	)

Create the PIBeadAtoms array.

Definition at line 1203 of file cpaimd.C.

void init_state_chares	(	int	natm_nl,
		int	natm_nl_grp_max,
		int	numSfGrps,
		int	doublePack,
		CPcharmParaInfo *	sim,
		UberCollection	thisInstance
	)

Create the array elements for the GSpace, Particle and Real Space planes /////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////.

Useful Local variables

addtogroup mapping

Definition at line 1235 of file cpaimd.C.

References create_Rho_fft_numbers().

void setTraceUserEvents ( )

Set user trace events for projections optimizations

Definition at line 3028 of file cpaimd.C.

References IntegrateModForces_.

Macros

Functions

Variables

Detailed Description

Function Documentation