cpaimd.h File Reference

Some basic data structures and the array map classes are defined here. More...

#include "debug_flags.h"
#include "CPcharmParaInfoGrp.h"
#include "load_balance/PeList.h"
#include "uber/Uber.h"
#include "EachToManyMulticastStrategy.h"
#include "RingMulticastStrategy.h"
#include "StreamingStrategy.h"
#include "ckhashtable.h"
#include "load_balance/IntMap.h"
#include "load_balance/MapTable.h"
#include "Atoms.h"
#include "energy.h"
#include "paircalc/ckPairCalculator.h"
#include "cpaimd.decl.h"

Go to the source code of this file.

Classes
class	main
	The class which creates the main chare. More...
class	CkArrayMapTable1
	Helper class for map hashtables copied from femrefine.C. More...
class	CkArrayMapTable2
class	CkArrayMapTable3
class	CkArrayMapTable4
class	AtomComputeMap
	Class used for instantiation of G-space group objects. More...
class	GSMap
class	RSMap
	Class used for instantiation of real-space group objects. More...
class	RPPMap
class	RhoRSMap
	provide procnum mapping for RhoR More...
class	RhoGSMap
	provide procnum mapping for RhoG More...
class	RhoGHartMap
class	RhoRHartMap

Namespaces
	cp
	Class for paircalc config data.

Macros
#define	USE_INT_MAP
#define	LOAD_BALANCE_STEP   100000000
#define	PRE_BALANCE_STEP   2
#define	FIRST_BALANCE_STEP   100000000
#define	CmiMemcpy(dest, src, size)   CmiMemcpy((dest), (src), (size))
#define	DoFFTContribute_   1100
#define	doRealFwFFT_   1110
#define	doRealBwFFT_   1120
#define	GspaceFwFFT_   1130
#define	GspaceBwFFT_   1140
#define	RhoRtoGFFT_   1150
#define	PostByrdfwFFTGtoR_   1152
#define	BwFFTRtoG_   1153
#define	ByrdanddoFwFFTGtoR_   1154
#define	HartExcVksG_   1160
#define	divRhoVksGspace_   1161
#define	AcceptStructFact_   1162
#define	eesHartExcG_   1163
#define	eesEwaldG_   1164
#define	eesAtmForcR_   1165
#define	eesAtmBspline_   1166
#define	eesZmatR_   1167
#define	eesEnergyAtmForcR_   1168
#define	eesProjG_   1169
#define	fwFFTGtoR0_   1170
#define	fwFFTGtoRnot0_   1171
#define	doNlFFTGtoR_   1172
#define	doNlFFTRtoG_   1173
#define	eesPsiForcGspace_   1174
#define	GradCorrGGA_   1180
#define	WhiteByrdFFTX_   1181
#define	WhiteByrdFFTY_   1182
#define	WhiteByrdFFTZ_   1183
#define	enlMatrixCalc_   1300
#define	enlAtmForcCalc_   1301
#define	enlForcCalc_   1302
#define	doEextFFTRtoG_   1303
#define	doEextFFTGtoR_   1304
#define	doEextFFTGxtoRx_   1305
#define	doEextFFTRytoGy_   1306
#define	doRhoFFTRytoGy_   1307
#define	doRhoFFTGxtoRx_   1308
#define	OrthoDGEMM1_   1401
#define	OrthoDGEMM2_   1402
#define	IntegrateModForces_   1000
	200-300 reserved for paircalculator
#define	Scalcmap_   2000
#define	GHartAtmForcCopy_   3000
#define	GHartAtmForcSend_   4000

Functions
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	fastAdd (double *a, double *b, int nelem)
void	init_commlib_strategies (int, int, int, UberCollection thisInstance)
	Initialize Commlib communication strategies.
void	lst_sort_clean (int, int *, int *)
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...
void	init_eesNL_chares (int natm_nl, int natm_nl_grp_max, int doublePack, PeList *exclusion, CPcharmParaInfo *sim, UberCollection thisInstance)
	/addtogroup Particle More...
int	init_rho_chares (CPcharmParaInfo *, 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...
void	get_grp_params (int natm_nl, int numSfGrps, 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)
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	create_Rho_fft_numbers (int, int, int, int, int, int, int *, int *, int *, int *, int *)
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)

Variables
bool	fakeTorus
CkVec< int >	PIBImaptable
	INT_MAPs are the ones actually used so these are being changed to CkVec's for beads.
CkVec< MapType1 >	AtomImaptable
CkVec< MapType2 >	GSImaptable
CkVec< MapType2 >	RSImaptable
CkVec< MapType2 >	RPPImaptable
CkVec< MapType2 >	RhoGSImaptable
CkVec< MapType2 >	RhoRSImaptable
CkVec< MapType2 >	RhoGHartImaptable
CkVec< MapType3 >	RhoRHartImaptable
CkHashtableT< intdual, int >	GSmaptable
CkHashtableT< intdual, int >	RSmaptable
CkHashtableT< intdual, int >	RPPmaptable
CkHashtableT< intdual, int >	RhoGSmaptable
CkHashtableT< intdual, int >	RhoRSmaptable
CkHashtableT< intdual, int >	RhoGHartmaptable
CkHashtableT< inttriple, int >	RhoRHartmaptable
CkHashtableT< intdual, int >	AsymScalcmaptable
CkHashtableT< intdual, int >	SymScalcmaptable

Detailed Description

Some basic data structures and the array map classes are defined here.

These maps are used to map the array elements to the correct processors. Please read ../doc/README for a detailed documentation on the structure of the program.

Definition in file cpaimd.h.

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	,
		int	,
		int	,
		int	,
		int	,
		int	,
		int *	,
		int *	,
		int *	,
		int *	,
		int *
	)

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_.