NAMD
|
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 double BigReal |
Definition at line 27 of file MShakeKernel.h.
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.
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 | ||
) |
__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 | ||
) |
__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 | ||
) |
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 | ||
) |