/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2009 Stanford University and the Authors. * * Authors: Scott Le Grand, Peter Eastman * * Contributors: * * * * This program is free software: you can redistribute it and/or modify * * it under the terms of the GNU Lesser General Public License as published * * by the Free Software Foundation, either version 3 of the License, or * * (at your option) any later version. * * * * This program is distributed in the hope that it will be useful, * * but WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * * GNU Lesser General Public License for more details. * * * * You should have received a copy of the GNU Lesser General Public License * * along with this program. If not, see . * * -------------------------------------------------------------------------- */ __global__ #if (__CUDA_ARCH__ >= 200) __launch_bounds__(512, 1) #elif (__CUDA_ARCH__ >= 120) __launch_bounds__(128, 1) #else __launch_bounds__(64, 1) #endif void METHOD_NAME(kCalculateAmoebaCudaElectrostaticPotential, _kernel)( void ){ extern __shared__ volatile ElectrostaticPotentialParticle sAPotential[]; unsigned int* workUnit = cAmoebaSim.pPotentialWorkUnit; unsigned int totalWarps = gridDim.x*blockDim.x/GRID; unsigned int warp = (blockIdx.x*blockDim.x+threadIdx.x)/GRID; unsigned int numWorkUnits = cAmoebaSim.potentialWorkUnits; unsigned int pos = warp*numWorkUnits/totalWarps; unsigned int end = (warp+1)*numWorkUnits/totalWarps; while (pos < end){ unsigned int x; unsigned int y; bool bExclusionFlag; // Extract cell coordinates decodeCell( workUnit[pos], &x, &y, &bExclusionFlag ); unsigned int tgx = threadIdx.x & (GRID - 1); unsigned int tbx = threadIdx.x - tgx; unsigned int tj = tgx; volatile ElectrostaticPotentialParticle* psA = &sAPotential[tbx]; unsigned int gridPointIndex = x + tgx; unsigned int particleIndex = y + tgx; // load particle info loadElectrostaticPotentialParticle( &(sAPotential[threadIdx.x]), particleIndex ); float totalPotential = 0.0f; for (unsigned int j = 0; j < GRID; j++){ unsigned int particleJ = y + tj; float potential; calculateElectrostaticPotentialForAtomGridPoint_kernel( psA[tj], cAmoebaSim.pPotentialGrid[gridPointIndex], &potential ); if( particleJ < cSim.atoms && gridPointIndex < cAmoebaSim.potentialGridSize ){ totalPotential += potential; } tj = (tj + 1) & (GRID - 1); } // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP unsigned int offset = (x + tgx + warp*cAmoebaSim.paddedPotentialGridSize); cAmoebaSim.pPotential[offset] += totalPotential; #else unsigned int offset = (x + tgx + (y >> GRIDBITS)*cAmoebaSim.paddedPotentialGridSize); cAmoebaSim.pPotential[offset] = totalPotential; #endif pos++; } }