Classes
struct	tinker::PME
	Particle mesh ewald girds and parameters. More...

Typedefs
using	tinker::PMEUnit = GenericUnit< PME, GenericUnitVersion::ENABLE_ON_DEVICE >

Functions
void	tinker::pmeData (RcOp)

void	tinker::fftData (RcOp)

void	tinker::fftfront (PMEUnit)

void	tinker::fftback (PMEUnit)

template<int LEVEL, int bsorder>
__device__ void	tinker::bsplgen (real w, real __restrict__ thetai, volatile real __restrict__ bsbuild_)
	B-spline coefficients and derivatives for a single PME atomic site along a particular direction. See also subroutine `bsplgen` in `pmestuf.f` file. More...

Variables
cudaStream_t	tinker::g::spme
	CUDA stream for the OpenACC async PME queue. More...

cudaEvent_t	tinker::pme_event_start

cudaEvent_t	tinker::pme_event_finish

PMEUnit	tinker::epme_unit

PMEUnit	tinker::ppme_unit

PMEUnit	tinker::pvpme_unit

PMEUnit	tinker::dpme_unit

real(*	tinker::cmp )[10]

real(*	tinker::fmp )[10]

real(*	tinker::cphi )[10]

real(*	tinker::fphi )[20]

real(*	tinker::fuind )[3]

real(*	tinker::fuinp )[3]

real(*	tinker::fdip_phi1 )[10]

real(*	tinker::fdip_phi2 )[10]

real(*	tinker::cphidp )[10]

real(*	tinker::fphidp )[20]

VirialBuffer	tinker::vir_m

constexpr int	tinker::TINKER_CU_THETA_ON_THE_FLY_GRID_MPOLE = 1

constexpr int	tinker::TINKER_CU_THETA_ON_THE_FLY_GRID_UIND = 0

void	tinker::bsplineFill (PMEUnit, int level)

void	tinker::gridPchg (PMEUnit, real *pchg)

void	tinker::gridDisp (PMEUnit, real *csix)

void	tinker::gridMpole (PMEUnit, real(*fmp)[10])

void	tinker::gridUind (PMEUnit, real(find)[3], real(finp)[3])

void	tinker::pmeConv (PMEUnit)

void	tinker::pmeConv (PMEUnit, VirialBuffer v)

void	tinker::pmeConv (PMEUnit, EnergyBuffer e)

void	tinker::pmeConv (PMEUnit, EnergyBuffer e, VirialBuffer v)

void	tinker::fphiMpole (PMEUnit)

void	tinker::fphiUind (PMEUnit, real(fdip_phi1)[10], real(fdip_phi2)[10], real(*fdip_sum_phi)[20])

void	tinker::fphiUind2 (PMEUnit, real(fdip_phi1)[10], real(fdip_phi2)[10])

void	tinker::rpoleToCmp ()

void	tinker::cmpToFmp (PMEUnit, const real(cmp)[10], real(fmp)[10])

void	tinker::cuindToFuind (PMEUnit, const real(cind)[3], const real(cinp)[3], real(fuind)[3], real(fuinp)[3])

void	tinker::fphiToCphi (PMEUnit, const real(fphi)[20], real(cphi)[10])

void	tinker::pmeStreamStartRecord (bool usePmeStream)

void	tinker::pmeStreamStartWait (bool usePmeStream)

void	tinker::pmeStreamFinishRecord (bool usePmeStream)

void	tinker::pmeStreamFinishWait (bool usePmeStream)

Detailed Description

Class Documentation

◆ tinker::PME

struct tinker::PME

Particle mesh ewald girds and parameters.

!! In Tinker:
allocate igrid(3,n)
allocate (bsbuild(bsorder,bsorder))
allocate (thetai1(4,bsorder,n))
allocate (thetai2(4,bsorder,n))
allocate (thetai3(4,bsorder,n))
allocate (qfac(nfft1,nfft2,nfft3))
allocate (bsmod1(nfft1))
allocate (bsmod2(nfft2))
allocate (bsmod3(nfft3))
allocate (qgrid(2,nfft1,nfft2,nfft3))

Public Member Functions
void	setParams (const Params &p)

PME::Params	getParams () const

bool	operator== (const Params &p) const

	~PME ()

Public Attributes
real	aewald

int	nfft1

int	nfft2

int	nfft3

int	bsorder

real *	bsmod1

real *	bsmod2

real *	bsmod3

real *	qgrid

int *	igrid

real *	thetai1

real *	thetai2

real *	thetai3

Constructor & Destructor Documentation

◆ ~PME()

tinker::PME::~PME ( )

Member Function Documentation

◆ getParams()

PME::Params tinker::PME::getParams ( ) const

◆ operator==()

bool tinker::PME::operator== ( const Params & p ) const

◆ setParams()

void tinker::PME::setParams ( const Params & p )

Member Data Documentation

◆ aewald

real tinker::PME::aewald

◆ bsmod1

real* tinker::PME::bsmod1

◆ bsmod2

real * tinker::PME::bsmod2

◆ bsmod3

real * tinker::PME::bsmod3

◆ bsorder

int tinker::PME::bsorder

◆ igrid

int* tinker::PME::igrid

◆ nfft1

int tinker::PME::nfft1

◆ nfft2

int tinker::PME::nfft2

◆ nfft3

int tinker::PME::nfft3

◆ qgrid

real* tinker::PME::qgrid

◆ thetai1

real* tinker::PME::thetai1

◆ thetai2

real * tinker::PME::thetai2

◆ thetai3

real * tinker::PME::thetai3

Typedef Documentation

◆ PMEUnit

using tinker::PMEUnit = typedef GenericUnit<PME, GenericUnitVersion::ENABLE_ON_DEVICE>

Function Documentation

◆ bsplgen()

template<int LEVEL, int bsorder>

__device__ void tinker::bsplgen	(	real	w,
		real *__restrict__	thetai,
		volatile real *__restrict__	bsbuild_
	)

B-spline coefficients and derivatives for a single PME atomic site along a particular direction. See also subroutine bsplgen in pmestuf.f file.

Template Parameters

bsorder	Desired B-spline order; `MAX_BSORDER` is hard-coded to 5.
LEVEL	Flag to control the results in `thetai`, and must be: greater than 0. less than `bsorder`.

Parameters

w	Fractional distance to the reference PME grid point along a particular direction.
thetai	Output array of size `thetai[bsorder][MAX_BSORDER-1]` in C or `thetai(MAX_BSORDER-1,bsorder)` in Fortran. Based on the value of `LEVEL`, the output is as follows, `LEVEL=1`, B-spline coefficients are in `thetai(1,:)`; `LEVEL=2`, first derivatives are in `thetai(2,:)`; `LEVEL=3`, second derivatives are in `thetai(3,:)`; `LEVEL=4`, third derivatives are in `thetai(4,:)`.
bsbuild_	A CUDA working array of size `MAX_BSORDER*MAX_BSORDER`.

◆ bsplineFill()

void tinker::bsplineFill	(	PMEUnit	,
		int	level
	)

◆ cmpToFmp()

void tinker::cmpToFmp	(	PMEUnit	,
		const real(*)	cmp[10],
		real(*)	fmp[10]
	)

◆ cuindToFuind()

void tinker::cuindToFuind	(	PMEUnit	,
		const real(*)	cind[3],
		const real(*)	cinp[3],
		real(*)	fuind[3],
		real(*)	fuinp[3]
	)

◆ fftback()

void tinker::fftback ( PMEUnit )

◆ fftData()

void tinker::fftData ( RcOp )

Note: This function must be called after pmeData has been called because it needs to know the number of pme objects created.

◆ fftfront()

void tinker::fftfront ( PMEUnit )

◆ fphiMpole()

void tinker::fphiMpole ( PMEUnit )

◆ fphiToCphi()

void tinker::fphiToCphi	(	PMEUnit	,
		const real(*)	fphi[20],
		real(*)	cphi[10]
	)

◆ fphiUind()

void tinker::fphiUind	(	PMEUnit	,
		real(*)	fdip_phi1[10],
		real(*)	fdip_phi2[10],
		real(*)	fdip_sum_phi[20]
	)

◆ fphiUind2()

void tinker::fphiUind2	(	PMEUnit	,
		real(*)	fdip_phi1[10],
		real(*)	fdip_phi2[10]
	)

◆ gridDisp()

void tinker::gridDisp	(	PMEUnit	,
		real *	csix
	)

◆ gridMpole()

void tinker::gridMpole	(	PMEUnit	,
		real(*)	fmp[10]
	)

◆ gridPchg()

void tinker::gridPchg	(	PMEUnit	,
		real *	pchg
	)

◆ gridUind()

void tinker::gridUind	(	PMEUnit	,
		real(*)	find[3],
		real(*)	finp[3]
	)

◆ pmeConv() [1/4]

void tinker::pmeConv ( PMEUnit )

◆ pmeConv() [2/4]

void tinker::pmeConv	(	PMEUnit	,
		EnergyBuffer	e
	)

◆ pmeConv() [3/4]

void tinker::pmeConv	(	PMEUnit	,
		EnergyBuffer	e,
		VirialBuffer	v
	)

◆ pmeConv() [4/4]

void tinker::pmeConv	(	PMEUnit	,
		VirialBuffer	v
	)

◆ pmeData()

void tinker::pmeData ( RcOp )

◆ pmeStreamFinishRecord()

void tinker::pmeStreamFinishRecord ( bool usePmeStream )

◆ pmeStreamFinishWait()

void tinker::pmeStreamFinishWait ( bool usePmeStream )

◆ pmeStreamStartRecord()

void tinker::pmeStreamStartRecord ( bool usePmeStream )

◆ pmeStreamStartWait()

void tinker::pmeStreamStartWait ( bool usePmeStream )

◆ rpoleToCmp()

void tinker::rpoleToCmp ( )

Variable Documentation

◆ cmp

real(* tinker::cmp)[10]

extern

◆ cphi

real(* tinker::cphi)[10]

extern

◆ cphidp

real(* tinker::cphidp)[10]

extern

◆ dpme_unit

PMEUnit tinker::dpme_unit

extern

◆ epme_unit

PMEUnit tinker::epme_unit

extern

◆ fdip_phi1

real(* tinker::fdip_phi1)[10]

extern

◆ fdip_phi2

real(* tinker::fdip_phi2)[10]

extern

◆ fmp

real(* tinker::fmp)[10]

extern

◆ fphi

real(* tinker::fphi)[20]

extern

◆ fphidp

real(* tinker::fphidp)[20]

extern

◆ fuind

real(* tinker::fuind)[3]

extern

◆ fuinp

real(* tinker::fuinp)[3]

extern

◆ pme_event_finish

cudaEvent_t tinker::pme_event_finish

extern

◆ pme_event_start

cudaEvent_t tinker::pme_event_start

extern

◆ ppme_unit

PMEUnit tinker::ppme_unit

extern

◆ pvpme_unit

PMEUnit tinker::pvpme_unit

extern

◆ spme

cudaStream_t tinker::g::spme

extern

CUDA stream for the OpenACC async PME queue.

◆ TINKER_CU_THETA_ON_THE_FLY_GRID_MPOLE

constexpr int tinker::TINKER_CU_THETA_ON_THE_FLY_GRID_MPOLE = 1

constexpr

◆ TINKER_CU_THETA_ON_THE_FLY_GRID_UIND

constexpr int tinker::TINKER_CU_THETA_ON_THE_FLY_GRID_UIND = 0

constexpr

◆ vir_m

VirialBuffer tinker::vir_m

extern

Classes

Typedefs

Functions

Variables

Detailed Description

Class Documentation

◆ tinker::PME

Public Member Functions

Public Attributes

Constructor & Destructor Documentation

◆ ~PME()

Member Function Documentation

◆ getParams()

◆ operator==()

◆ setParams()

Member Data Documentation

◆ aewald

◆ bsmod1

◆ bsmod2

◆ bsmod3

◆ bsorder

◆ igrid

◆ nfft1

◆ nfft2

◆ nfft3

◆ qgrid

◆ thetai1

◆ thetai2

◆ thetai3

Typedef Documentation

◆ PMEUnit

Function Documentation

◆ bsplgen()

◆ bsplineFill()

◆ cmpToFmp()

◆ cuindToFuind()

◆ fftback()

◆ fftData()

◆ fftfront()

◆ fphiMpole()

◆ fphiToCphi()

◆ fphiUind()

◆ fphiUind2()

◆ gridDisp()

◆ gridMpole()

◆ gridPchg()

◆ gridUind()

◆ pmeConv() [1/4]

◆ pmeConv() [2/4]

◆ pmeConv() [3/4]

◆ pmeConv() [4/4]

◆ pmeData()

◆ pmeStreamFinishRecord()

◆ pmeStreamFinishWait()

◆ pmeStreamStartRecord()

◆ pmeStreamStartWait()

◆ rpoleToCmp()

Variable Documentation

◆ cmp

◆ cphi

◆ cphidp

◆ dpme_unit

◆ epme_unit

◆ fdip_phi1

◆ fdip_phi2

◆ fmp

◆ fphi

◆ fphidp

◆ fuind

◆ fuinp

◆ pme_event_finish

◆ pme_event_start

◆ ppme_unit

◆ pvpme_unit

◆ spme

◆ TINKER_CU_THETA_ON_THE_FLY_GRID_MPOLE

◆ TINKER_CU_THETA_ON_THE_FLY_GRID_UIND

◆ vir_m