/* -------------------------------------------------------------------------- * * 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__(384, 1) #elif (__CUDA_ARCH__ >= 120) __launch_bounds__(128, 1) #else __launch_bounds__(64, 1) #endif void METHOD_NAME(kCalculateAmoebaPmeDirectElectrostatic, Forces_kernel)( unsigned int* workUnit, float* outputTorque ){ extern __shared__ PmeDirectElectrostaticParticle 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; float totalEnergy = 0.0f; float scalingFactors[LastScalingIndex]; float conversionFactor = (-cAmoebaSim.electric/cAmoebaSim.dielec); while (pos < end) { unsigned int x; unsigned int y; bool bExclusionFlag; int dScaleMask; int2 pScaleMask; int2 mScaleMask; // 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; PmeDirectElectrostaticParticle* psA = &sA[tbx]; unsigned int atomI = x + tgx; PmeDirectElectrostaticParticle localParticleI; loadPmeDirectElectrostaticParticle( atomI, &localParticleI ); zeroPmeDirectElectrostaticParticle( &localParticleI ); scalingFactors[UScaleIndex] = 1.0f; if (x == y) // Handle diagonals uniquely at 50% efficiency { // load shared data loadPmeDirectElectrostaticParticle( atomI, &(sA[threadIdx.x]) ); if( atomI < cSim.atoms ){ if (bExclusionFlag) { unsigned int xi = x >> GRIDBITS; unsigned int cell = xi + xi*cSim.paddedNumberOfAtoms/GRID-xi*(xi+1)/2; dScaleMask = cAmoebaSim.pD_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; pScaleMask = cAmoebaSim.pP_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; mScaleMask = cAmoebaSim.pM_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; } else { scalingFactors[DScaleIndex] = scalingFactors[PScaleIndex] = scalingFactors[MScaleIndex] = 1.0f; } for (unsigned int j = 0; j < GRID && (y+j) < cSim.atoms; j++) { if( atomI != (y+j) ) { if (bExclusionFlag) { getMaskedDScaleFactor( j, dScaleMask, scalingFactors + DScaleIndex ); getMaskedPScaleFactor( j, pScaleMask, scalingFactors + PScaleIndex ); getMaskedMScaleFactor( j, mScaleMask, scalingFactors + MScaleIndex ); } calculatePmeDirectElectrostaticPairIxn_kernel( localParticleI, psA[j], bExclusionFlag, scalingFactors, 0.5f, &totalEnergy); } } // end of j-loop // include self energy and self torque calculatePmeSelfTorqueElectrostaticPairIxn_kernel( localParticleI ); calculatePmeSelfEnergyElectrostaticPairIxn_kernel( localParticleI, &totalEnergy ); localParticleI.force[0] *= conversionFactor; localParticleI.force[1] *= conversionFactor; localParticleI.force[2] *= conversionFactor; localParticleI.torque[0] *= -conversionFactor; localParticleI.torque[1] *= -conversionFactor; localParticleI.torque[2] *= -conversionFactor; // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP unsigned int offset = (x + tgx + warp*cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, localParticleI.force, cSim.pForce4 ); add3dArray( 3*offset, localParticleI.torque, outputTorque ); #else unsigned int offset = (x + tgx + (x >> GRIDBITS) * cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, localParticleI.force, cSim.pForce4 ); load3dArray( 3*offset, localParticleI.torque, outputTorque ); #endif } } else { if (lasty != y) { loadPmeDirectElectrostaticParticle( (y+tgx), &(sA[threadIdx.x]) ); } if (cSim.pInteractionFlag[pos] != 0 ) { zeroPmeDirectElectrostaticParticle( &(sA[threadIdx.x]) ); /* sA[threadIdx.x].force[0] = 0.0f; sA[threadIdx.x].force[1] = 0.0f; sA[threadIdx.x].force[2] = 0.0f; sA[threadIdx.x].torque[0] = 0.0f; sA[threadIdx.x].torque[1] = 0.0f; sA[threadIdx.x].torque[2] = 0.0f; */ if( bExclusionFlag ) { unsigned int xi = x >> GRIDBITS; unsigned int yi = y >> GRIDBITS; unsigned int cell = xi+yi*cSim.paddedNumberOfAtoms/GRID-yi*(yi+1)/2; dScaleMask = cAmoebaSim.pD_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; pScaleMask = cAmoebaSim.pP_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; mScaleMask = cAmoebaSim.pM_ScaleIndices[cAmoebaSim.pScaleIndicesIndex[cell]+tgx]; } else { scalingFactors[DScaleIndex] = scalingFactors[PScaleIndex] = scalingFactors[MScaleIndex] = 1.0f; } for (unsigned int j = 0; j < GRID; j++) { // set scale factors and calculate force if( bExclusionFlag ){ getMaskedDScaleFactor( tj, dScaleMask, scalingFactors + DScaleIndex ); getMaskedPScaleFactor( tj, pScaleMask, scalingFactors + PScaleIndex ); getMaskedMScaleFactor( tj, mScaleMask, scalingFactors + MScaleIndex ); } // check if atoms out-of-bounds if( (atomI < cSim.atoms) && ((y+tj) < cSim.atoms) ) { calculatePmeDirectElectrostaticPairIxn_kernel( localParticleI, psA[tj], bExclusionFlag, scalingFactors, 1.0f, &totalEnergy); } tj = (tj + 1) & (GRID - 1); } // end of j-loop localParticleI.force[0] *= conversionFactor; localParticleI.force[1] *= conversionFactor; localParticleI.force[2] *= conversionFactor; localParticleI.torque[0] *= -conversionFactor; localParticleI.torque[1] *= -conversionFactor; localParticleI.torque[2] *= -conversionFactor; sA[threadIdx.x].force[0] *= conversionFactor; sA[threadIdx.x].force[1] *= conversionFactor; sA[threadIdx.x].force[2] *= conversionFactor; sA[threadIdx.x].torque[0] *= -conversionFactor; sA[threadIdx.x].torque[1] *= -conversionFactor; sA[threadIdx.x].torque[2] *= -conversionFactor; // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP unsigned int offset = (x + tgx + warp*cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, localParticleI.force, cSim.pForce4 ); add3dArray( 3*offset, localParticleI.torque, outputTorque ); offset = (y + tgx + warp*cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, sA[threadIdx.x].force, cSim.pForce4 ); add3dArray( 3*offset, sA[threadIdx.x].torque, outputTorque ); #else unsigned int offset = (x + tgx + (y >> GRIDBITS) * cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, localParticleI.force, cSim.pForce4 ); load3dArray( 3*offset, localParticleI.torque, outputTorque ); offset = (y + tgx + (x >> GRIDBITS) * cSim.paddedNumberOfAtoms); add3dArrayToFloat4( offset, sA[threadIdx.x].force, cSim.pForce4 ); load3dArray( 3*offset, sA[threadIdx.x].torque, outputTorque ); #endif } // end of pInteractionFlag block lasty = y; } pos++; } cSim.pEnergy[blockIdx.x * blockDim.x + threadIdx.x] -= conversionFactor*totalEnergy; }