NAMD
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#include <CudaPmeSolverUtil.h>
Public Member Functions | |
CudaPmeKSpaceCompute (PmeGrid pmeGrid, const int permutation, const int jblock, const int kblock, double kappa, int deviceID, cudaStream_t stream, unsigned int iGrid=0) | |
~CudaPmeKSpaceCompute () | |
void | solve (Lattice &lattice, const bool doEnergy, const bool doVirial, float *data) |
void | waitEnergyAndVirial () |
double | getEnergy () |
void | getVirial (double *virial) |
void | energyAndVirialSetCallback (CudaPmePencilXYZ *pencilPtr) |
void | energyAndVirialSetCallback (CudaPmePencilZ *pencilPtr) |
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PmeKSpaceCompute (PmeGrid pmeGrid, const int permutation, const int jblock, const int kblock, double kappa, unsigned int multipleGridIndex=0) | |
virtual | ~PmeKSpaceCompute () |
virtual void | setGrid (unsigned int iGrid) |
Additional Inherited Members | |
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PmeGrid | pmeGrid |
double * | bm1 |
double * | bm2 |
double * | bm3 |
double | kappa |
const int | permutation |
const int | jblock |
const int | kblock |
int | size1 |
int | size2 |
int | size3 |
int | j0 |
int | k0 |
unsigned int | multipleGridIndex |
Definition at line 73 of file CudaPmeSolverUtil.h.
CudaPmeKSpaceCompute::CudaPmeKSpaceCompute | ( | PmeGrid | pmeGrid, |
const int | permutation, | ||
const int | jblock, | ||
const int | kblock, | ||
double | kappa, | ||
int | deviceID, | ||
cudaStream_t | stream, | ||
unsigned int | iGrid = 0 |
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) |
Definition at line 233 of file CudaPmeSolverUtil.C.
References PmeKSpaceCompute::bm1, PmeKSpaceCompute::bm2, PmeKSpaceCompute::bm3, cudaCheck, PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, and PmeKSpaceCompute::pmeGrid.
CudaPmeKSpaceCompute::~CudaPmeKSpaceCompute | ( | ) |
void CudaPmeKSpaceCompute::energyAndVirialSetCallback | ( | CudaPmePencilXYZ * | pencilPtr | ) |
Definition at line 474 of file CudaPmeSolverUtil.C.
References CcdCallBacksReset(), and cudaCheck.
void CudaPmeKSpaceCompute::energyAndVirialSetCallback | ( | CudaPmePencilZ * | pencilPtr | ) |
Definition at line 484 of file CudaPmeSolverUtil.C.
References CcdCallBacksReset(), and cudaCheck.
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virtual |
Implements PmeKSpaceCompute.
Definition at line 494 of file CudaPmeSolverUtil.C.
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virtual |
Implements PmeKSpaceCompute.
Definition at line 498 of file CudaPmeSolverUtil.C.
References Perm_cX_Y_Z, Perm_Z_cX_Y, and PmeKSpaceCompute::permutation.
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virtual |
Implements PmeKSpaceCompute.
Definition at line 273 of file CudaPmeSolverUtil.C.
References Lattice::a(), Lattice::a_r(), Lattice::b(), Lattice::b_r(), PmeKSpaceCompute::bm1, PmeKSpaceCompute::bm2, PmeKSpaceCompute::bm3, Lattice::c(), Lattice::c_r(), cudaCheck, PmeKSpaceCompute::j0, PmeKSpaceCompute::k0, PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, PmeKSpaceCompute::kappa, NAMD_bug(), Perm_cX_Y_Z, Perm_Z_cX_Y, PmeKSpaceCompute::permutation, PmeKSpaceCompute::pmeGrid, scalar_sum(), PmeKSpaceCompute::size1, PmeKSpaceCompute::size2, PmeKSpaceCompute::size3, Lattice::volume(), Vector::x, Vector::y, and Vector::z.
void CudaPmeKSpaceCompute::waitEnergyAndVirial | ( | ) |