/* -------------------------------------------------------------------------- * * 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 . * * -------------------------------------------------------------------------- */ #include "amoebaScaleFactors.h" __global__ #if (__CUDA_ARCH__ >= 200) __launch_bounds__(GF1XX_NONBOND_THREADS_PER_BLOCK, 1) #elif (__CUDA_ARCH__ >= 120) __launch_bounds__(GT2XX_NONBOND_THREADS_PER_BLOCK, 1) #else __launch_bounds__(G8X_NONBOND_THREADS_PER_BLOCK, 1) #endif void METHOD_NAME(kCalculateAmoebaMutualInducedField, _kernel)( unsigned int* workUnit, float* outputField, float* outputFieldPolar){ extern __shared__ MutualInducedParticle sA[]; unsigned int totalWarps = gridDim.x*blockDim.x/GRID; unsigned int warp = (blockIdx.x*blockDim.x+threadIdx.x)/GRID; unsigned int numWorkUnits = cSim.pInteractionCount[0]; unsigned int pos = warp*numWorkUnits/totalWarps; unsigned int end = (warp+1)*numWorkUnits/totalWarps; unsigned int lasty = 0xFFFFFFFF; 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; MutualInducedParticle* psA = &sA[tbx]; unsigned int atomI = x + tgx; MutualInducedParticle localParticle; loadMutualInducedShared( &localParticle, atomI ); float fieldSum[3]; float fieldPolarSum[3]; // 0: field at i due to j // 1: field at i due to j polar fieldSum[0] = 0.0f; fieldSum[1] = 0.0f; fieldSum[2] = 0.0f; fieldPolarSum[0] = 0.0f; fieldPolarSum[1] = 0.0f; fieldPolarSum[2] = 0.0f; if (x == y) // Handle diagonals uniquely at 50% efficiency { // load shared data loadMutualInducedShared( &(sA[threadIdx.x]), atomI ); for (unsigned int j = 0; j < GRID; j++) { float ijField[4][3]; // load coords, charge, ... calculateMutualInducedFieldPairIxn_kernel( localParticle, psA[j], ijField); unsigned int mask = ( (atomI == (y + j)) || (atomI >= cSim.atoms) || ((y+j) >= cSim.atoms) ) ? 0 : 1; // add to field at atomI the field due atomJ's dipole fieldSum[0] += mask ? ijField[0][0] : 0.0f; fieldSum[1] += mask ? ijField[0][1] : 0.0f; fieldSum[2] += mask ? ijField[0][2] : 0.0f; fieldPolarSum[0] += mask ? ijField[1][0] : 0.0f; fieldPolarSum[1] += mask ? ijField[1][1] : 0.0f; fieldPolarSum[2] += mask ? ijField[1][2] : 0.0f; } // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP unsigned int offset = 3*(x + tgx + warp*cSim.paddedNumberOfAtoms); load3dArrayBufferPerWarp( offset, fieldSum, outputField ); load3dArrayBufferPerWarp( offset, fieldPolarSum, outputFieldPolar); #else unsigned int offset = 3*(x + tgx + (x >> GRIDBITS) * cSim.paddedNumberOfAtoms); load3dArray( offset, fieldSum, outputField ); load3dArray( offset, fieldPolarSum, outputFieldPolar); #endif } else { // Read fixed atom data into registers and GRF if (lasty != y) { unsigned int atomJ = y + tgx; // load coordinates, charge, ... loadMutualInducedShared( &(sA[threadIdx.x]), atomJ ); } // zero shared fields zeroMutualInducedParticleSharedField( &(sA[threadIdx.x]) ); for (unsigned int j = 0; j < GRID; j++) { float ijField[4][3]; // load coords, charge, ... calculateMutualInducedFieldPairIxn_kernel( localParticle, psA[tj], ijField); unsigned int mask = ( (atomI >= cSim.atoms) || ((y+tj) >= cSim.atoms) ) ? 0 : 1; // add to field at atomI the field due atomJ's dipole fieldSum[0] += mask ? ijField[0][0] : 0.0f; fieldSum[1] += mask ? ijField[0][1] : 0.0f; fieldSum[2] += mask ? ijField[0][2] : 0.0f; // add to polar field at atomI the field due atomJ's dipole fieldPolarSum[0] += mask ? ijField[1][0] : 0.0f; fieldPolarSum[1] += mask ? ijField[1][1] : 0.0f; fieldPolarSum[2] += mask ? ijField[1][2] : 0.0f; // add to field at atomJ the field due atomI's dipole psA[tj].field[0] += mask ? ijField[2][0] : 0.0f; psA[tj].field[1] += mask ? ijField[2][1] : 0.0f; psA[tj].field[2] += mask ? ijField[2][2] : 0.0f; // add to polar field at atomJ the field due atomI's dipole psA[tj].fieldPolar[0] += mask ? ijField[3][0] : 0.0f; psA[tj].fieldPolar[1] += mask ? ijField[3][1] : 0.0f; psA[tj].fieldPolar[2] += mask ? ijField[3][2] : 0.0f; tj = (tj + 1) & (GRID - 1); } // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP unsigned int offset = 3*(x + tgx + warp*cSim.paddedNumberOfAtoms); load3dArrayBufferPerWarp( offset, fieldSum, outputField ); load3dArrayBufferPerWarp( offset, fieldPolarSum, outputFieldPolar); offset = 3*(y + tgx + warp*cSim.paddedNumberOfAtoms); load3dArrayBufferPerWarp( offset, sA[threadIdx.x].field, outputField ); load3dArrayBufferPerWarp( offset, sA[threadIdx.x].fieldPolar, outputFieldPolar); #else unsigned int offset = 3*(x + tgx + (y >> GRIDBITS) * cSim.paddedNumberOfAtoms); load3dArray( offset, fieldSum, outputField ); load3dArray( offset, fieldPolarSum, outputFieldPolar); offset = 3*(y + tgx + (x >> GRIDBITS) * cSim.paddedNumberOfAtoms); load3dArray( offset, sA[threadIdx.x].field, outputField ); load3dArray( offset, sA[threadIdx.x].fieldPolar, outputFieldPolar); #endif lasty = y; } pos++; } }