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[HIP] Optimized the spread kernel #9

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[HIP] Optimized the spread kernel #9

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20 changes: 13 additions & 7 deletions src/gromacs/ewald/pme_calculate_splines.hip.h
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Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,7 @@ __device__ __forceinline__ void pme_gpu_stage_atom_data(const PmeGpuHipKernelPar
* \param[out] sm_gridlineIndices Atom gridline indices in the shared memory.
*/

template<const int order, const int atomsPerBlock, const int atomsPerWarp, const bool writeSmDtheta, const bool writeGlobal>
template<const int order, const int atomsPerBlock, const int atomsPerWarp, const bool writeSmDtheta, const bool writeGlobal, const bool useOrderThreads>
__device__ __forceinline__ void calculate_splines(const PmeGpuHipKernelParams kernelParams,
const int atomIndexOffset,
const float3 atomX,
Expand Down Expand Up @@ -137,17 +137,17 @@ __device__ __forceinline__ void calculate_splines(const PmeGpuHipKernelParams ke
/* Atom index w.r.t. global memory */
const int atomIndexGlobal = atomIndexOffset + atomIndexLocal;
/* Spline contribution index in one dimension */
const int threadLocalIdXY = (threadIdx.y * blockDim.x) + threadIdx.x;
const int orderIndex = threadLocalIdXY / DIM;
//const int threadLocalIdXY = (threadIdx.y * blockDim.x) + threadIdx.x;
const int orderIndex = threadIdx.y;//threadLocalIdXY / DIM;
/* Dimension index */
const int dimIndex = threadLocalIdXY % DIM;
const int dimIndex = threadIdx.x;//threadLocalIdXY % DIM;

/* Multi-purpose index of rvec/ivec atom data */
const int sharedMemoryIndex = atomIndexLocal * DIM + dimIndex;

float splineData[order];

const int localCheck = (dimIndex < DIM) && (orderIndex < 1);
const int localCheck = dimIndex < DIM;//(dimIndex < DIM) && (orderIndex < 1);
const int globalCheck = pme_gpu_check_atom_data_index(atomIndexGlobal, kernelParams.atoms.nAtoms);

/* we have 4 threads per atom, but can only use 3 here for the dimensions */
Expand Down Expand Up @@ -253,8 +253,11 @@ __device__ __forceinline__ void calculate_splines(const PmeGpuHipKernelParams ke
if (writeSmDtheta || writeGlobal)
{
/* Differentiation and storing the spline derivatives (dtheta) */
const int ithyMin = useOrderThreads ? 0 : orderIndex;
const int ithyMax = useOrderThreads ? order : orderIndex + 1;
#pragma unroll
for (o = 0; o < order; o++)
for (int o = ithyMin; o < ithyMax; o++)
//for (o = 0; o < order; o++)
{
const int thetaIndex =
getSplineParamIndex<order, atomsPerWarp>(thetaIndexBase, dimIndex, o);
Expand Down Expand Up @@ -286,8 +289,11 @@ __device__ __forceinline__ void calculate_splines(const PmeGpuHipKernelParams ke
splineData[0] = div * (1.0f - dr) * splineData[0];

/* Storing the spline values (theta) */
const int ithyMin = useOrderThreads ? 0 : orderIndex;
const int ithyMax = useOrderThreads ? order : orderIndex + 1;
#pragma unroll
for (o = 0; o < order; o++)
for (int o = ithyMin; o < ithyMax; o++)
//for (o = 0; o < order; o++)
{
const int thetaIndex =
getSplineParamIndex<order, atomsPerWarp>(thetaIndexBase, dimIndex, o);
Expand Down
2 changes: 1 addition & 1 deletion src/gromacs/ewald/pme_gather.hip.cpp
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Expand Up @@ -361,7 +361,7 @@ __launch_bounds__(c_gatherMaxThreadsPerBlock, c_gatherMinBlocksPerMP) __global__
atomX.y = kernelParams.atoms.d_coordinates[atomIndexGlobal * DIM + YY];
atomX.z = kernelParams.atoms.d_coordinates[atomIndexGlobal * DIM + ZZ];
}
calculate_splines<order, atomsPerBlock, atomsPerWarp, true, false>(
calculate_splines<order, atomsPerBlock, atomsPerWarp, true, false, useOrderThreads>(
kernelParams, atomIndexOffset, atomX, atomCharge, sm_theta, sm_dtheta, sm_gridlineIndices);
// __syncwarp();
__all(1);
Expand Down
8 changes: 4 additions & 4 deletions src/gromacs/ewald/pme_spread.hip.cpp
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Expand Up @@ -133,7 +133,7 @@ __device__ __forceinline__ void spread_charges(const PmeGpuHipKernelParams kerne
const int splineIndexY = getSplineParamIndex<order, atomsPerWarp>(splineIndexBase, YY, ithy);
float thetaY = sm_theta[splineIndexY];
const float Val = thetaZ * thetaY * (*atomCharge);
assert(isfinite(Val));
//assert(isfinite(Val));
const int offset = iy * pnz + iz;

#pragma unroll
Expand All @@ -148,8 +148,8 @@ __device__ __forceinline__ void spread_charges(const PmeGpuHipKernelParams kerne
const int splineIndexX =
getSplineParamIndex<order, atomsPerWarp>(splineIndexBase, XX, ithx);
const float thetaX = sm_theta[splineIndexX];
assert(isfinite(thetaX));
assert(isfinite(gm_grid[gridIndexGlobal]));
//assert(isfinite(thetaX));
//assert(isfinite(gm_grid[gridIndexGlobal]));
#if (HIP_VERSION_MAJOR >= 3) && (HIP_VERSION_MINOR > 3)
atomicAddNoRet(gm_grid + gridIndexGlobal, thetaX * Val);
#else
Expand Down Expand Up @@ -254,7 +254,7 @@ __launch_bounds__(c_spreadMaxThreadsPerBlock) CLANG_DISABLE_OPTIMIZATION_ATTRIBU
atomX.y = kernelParams.atoms.d_coordinates[atomIndexGlobal * DIM + YY];
atomX.z = kernelParams.atoms.d_coordinates[atomIndexGlobal * DIM + ZZ];
}
calculate_splines<order, atomsPerBlock, atomsPerWarp, false, writeGlobal>(
calculate_splines<order, atomsPerBlock, atomsPerWarp, false, writeGlobal, useOrderThreads>(
kernelParams, atomIndexOffset, atomX, atomCharge, sm_theta, &dtheta, sm_gridlineIndices);
// __syncwarp();
__all(1);
Expand Down