MShakeKernel.h File Reference

#include <stdio.h>
#include <stdlib.h>
#include "CudaUtils.h"
#include "common.h"
#include <cuda.h>

Go to the source code of this file.

Classes
struct	SettleParameters
struct	CudaRattleParam
struct	CudaRattleElem
class	isWater< doFixed >
struct	notZero
struct	isEmpty
struct	validRattle

Typedefs
typedef float	Real
typedef double	BigReal

Functions
void	Settle (const bool doEnergy, int numAtoms, const double dt, const double invdt, const int nSettles, const double *vel_x, const double *vel_y, const double *vel_z, const double *pos_x, const double *pos_y, const double *pos_z, double *velNew_x, double *velNew_y, double *velNew_z, double *posNew_x, double *posNew_y, double *posNew_z, double *f_normal_x, double *f_normal_y, double *f_normal_z, cudaTensor *virial, const float *mass, const int *hydrogenGroupSize, const float *rigidBondLength, const int *atomFixed, int *settleList, const SettleParameters *sp, const WaterModel water_model, cudaStream_t stream)
__global__ void	Settle_fp32 (int numAtoms, float dt, float invdt, int nSettles, const double *__restrict vel_x, const double *__restrict vel_y, const double *__restrict vel_z, const double *__restrict pos_x, const double *__restrict pos_y, const double *__restrict pos_z, double *__restrict velNew_x, double *__restrict velNew_y, double *__restrict velNew_z, double *__restrict posNew_x, double *__restrict posNew_y, double *__restrict posNew_z, const int *__restrict hydrogenGroupSize, const float *__restrict rigidBondLength, const int *__restrict atomFixed, int *__restrict settleList, const SettleParameters *__restrict sp)
__global__ void	rattlePair (int nRattlePairs, const double *__restrict vel_x, const double *__restrict vel_y, const double *__restrict vel_z, const double *__restrict pos_x, const double *__restrict pos_y, const double *__restrict pos_z, double *__restrict velNew_x, double *__restrict velNew_y, double *__restrict velNew_z, double *__restrict posNew_x, double *__restrict posNew_y, double *__restrict posNew_z, const int *__restrict hydrogenGroupSize, const float *__restrict rigidBondLength, const int *__restrict atomFixed, int *consFailure)
__global__ void	CheckConstraints (int *consFailure, int size)
void	MSHAKE_CUDA (const bool doEnergy, const bool doFixed, const CudaRattleElem *rattleList, const int size, const int *hydrogenGroupSize, const int *atomFixed, const double *refx, const double *refy, const double *refz, double *posx, double *posy, double *posz, const double *ref_velx, const double *ref_vely, const double *ref_velz, double *velx, double *vely, double *velz, double *f_normal_x, double *f_normal_y, double *f_normal_z, cudaTensor *rigidVirial, const float *mass, const double invdt, const BigReal tol2, const int maxiter, int *consFailure_d, int *consFailure, cudaStream_t stream)
void	CallRattle1Kernel (int numAtoms, const double dt, const double invdt, const int nSettles, double *vel_x, double *vel_y, double *vel_z, const double *pos_x, const double *pos_y, const double *pos_z, double *f_normal_x, double *f_normal_y, double *f_normal_z, const float *mass, const int *hydrogenGroupSize, const float *rigidBondLength, const int *atomFixed, int *settleList, const SettleParameters *sp, const CudaRattleElem *rattleList, const int nShakes, const BigReal tol2_d, const int maxiter_d, int *consFailure, const int nSettleBlocks, const int nShakeBlocks, const WaterModel water_model, cudaStream_t stream)

Typedef Documentation

BigReal

typedef double BigReal

Definition at line 27 of file MShakeKernel.h.

Real

typedef float Real

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 23 of file MShakeKernel.h.

Function Documentation

CallRattle1Kernel()

void CallRattle1Kernel	(	int	numAtoms,
		const double	dt,
		const double	invdt,
		const int	nSettles,
		double *	vel_x,
		double *	vel_y,
		double *	vel_z,
		const double *	pos_x,
		const double *	pos_y,
		const double *	pos_z,
		double *	f_normal_x,
		double *	f_normal_y,
		double *	f_normal_z,
		const float *	mass,
		const int *	hydrogenGroupSize,
		const float *	rigidBondLength,
		const int *	atomFixed,
		int *	settleList,
		const SettleParameters *	sp,
		const CudaRattleElem *	rattleList,
		const int	nShakes,
		const BigReal	tol2_d,
		const int	maxiter_d,
		int *	consFailure,
		const int	nSettleBlocks,
		const int	nShakeBlocks,
		const WaterModel	water_model,
		cudaStream_t	stream
	)

CheckConstraints()

__global__ void CheckConstraints	(	int *	consFailure,
		int	size
	)

MSHAKE_CUDA()

void MSHAKE_CUDA	(	const bool	doEnergy,
		const bool	doFixed,
		const CudaRattleElem *	rattleList,
		const int	size,
		const int *	hydrogenGroupSize,
		const int *	atomFixed,
		const double *	refx,
		const double *	refy,
		const double *	refz,
		double *	posx,
		double *	posy,
		double *	posz,
		const double *	ref_velx,
		const double *	ref_vely,
		const double *	ref_velz,
		double *	velx,
		double *	vely,
		double *	velz,
		double *	f_normal_x,
		double *	f_normal_y,
		double *	f_normal_z,
		cudaTensor *	rigidVirial,
		const float *	mass,
		const double	invdt,
		const BigReal	tol2,
		const int	maxiter,
		int *	consFailure_d,
		int *	consFailure,
		cudaStream_t	stream
	)

rattlePair()

__global__ void rattlePair	(	int	nRattlePairs,
		const double *__restrict	vel_x,
		const double *__restrict	vel_y,
		const double *__restrict	vel_z,
		const double *__restrict	pos_x,
		const double *__restrict	pos_y,
		const double *__restrict	pos_z,
		double *__restrict	velNew_x,
		double *__restrict	velNew_y,
		double *__restrict	velNew_z,
		double *__restrict	posNew_x,
		double *__restrict	posNew_y,
		double *__restrict	posNew_z,
		const int *__restrict	hydrogenGroupSize,
		const float *__restrict	rigidBondLength,
		const int *__restrict	atomFixed,
		int *	consFailure
	)

Settle()

void Settle	(	const bool	doEnergy,
		int	numAtoms,
		const double	dt,
		const double	invdt,
		const int	nSettles,
		const double *	vel_x,
		const double *	vel_y,
		const double *	vel_z,
		const double *	pos_x,
		const double *	pos_y,
		const double *	pos_z,
		double *	velNew_x,
		double *	velNew_y,
		double *	velNew_z,
		double *	posNew_x,
		double *	posNew_y,
		double *	posNew_z,
		double *	f_normal_x,
		double *	f_normal_y,
		double *	f_normal_z,
		cudaTensor *	virial,
		const float *	mass,
		const int *	hydrogenGroupSize,
		const float *	rigidBondLength,
		const int *	atomFixed,
		int *	settleList,
		const SettleParameters *	sp,
		const WaterModel	water_model,
		cudaStream_t	stream
	)

Settle_fp32()

__global__ void Settle_fp32	(	int	numAtoms,
		float	dt,
		float	invdt,
		int	nSettles,
		const double *__restrict	vel_x,
		const double *__restrict	vel_y,
		const double *__restrict	vel_z,
		const double *__restrict	pos_x,
		const double *__restrict	pos_y,
		const double *__restrict	pos_z,
		double *__restrict	velNew_x,
		double *__restrict	velNew_y,
		double *__restrict	velNew_z,
		double *__restrict	posNew_x,
		double *__restrict	posNew_y,
		double *__restrict	posNew_z,
		const int *__restrict	hydrogenGroupSize,
		const float *__restrict	rigidBondLength,
		const int *__restrict	atomFixed,
		int *__restrict	settleList,
		const SettleParameters *__restrict	sp
	)