/* -------------------------------------------------------------------------- * * 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__ >= 130) __launch_bounds__(128, 1) #else __launch_bounds__(64, 1) #endif void METHOD_NAME(kCalculateAmoebaPmeDirectElectrostatic, Forces_kernel)( unsigned int* workUnit, float* outputForce, float* outputTorque #ifdef AMOEBA_DEBUG , float4* debugArray, unsigned int targetAtom #endif ){ #ifdef AMOEBA_DEBUG int maxPullIndex = 2; float4 pullBack[12]; #endif 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]; 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 localParticle; loadPmeDirectElectrostaticShared(&localParticle, atomI ); localParticle.force[0] = 0.0f; localParticle.force[1] = 0.0f; localParticle.force[2] = 0.0f; localParticle.torque[0] = 0.0f; localParticle.torque[1] = 0.0f; localParticle.torque[2] = 0.0f; scalingFactors[PScaleIndex] = 1.0f; scalingFactors[DScaleIndex] = 1.0f; scalingFactors[UScaleIndex] = 1.0f; scalingFactors[MScaleIndex] = 1.0f; if (x == y) // Handle diagonals uniquely at 50% efficiency { // load shared data loadPmeDirectElectrostaticShared( &(sA[threadIdx.x]), atomI ); if (bExclusionFlag) { unsigned int xi = x >> GRIDBITS; unsigned int cell = xi + xi*cAmoebaSim.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; j++) { float force[3]; float torque[2][3]; unsigned int atomJ = y + j; // set scale factors if (bExclusionFlag) { getMaskedDScaleFactor( j, dScaleMask, scalingFactors + DScaleIndex ); getMaskedPScaleFactor( j, pScaleMask, scalingFactors + PScaleIndex ); getMaskedMScaleFactor( j, mScaleMask, scalingFactors + MScaleIndex ); } // force float energy; calculatePmeDirectElectrostaticPairIxn_kernel( localParticle, psA[j], scalingFactors, force, torque, &energy #ifdef AMOEBA_DEBUG , pullBack #endif ); // nan*0.0 = nan not 0.0, so explicitly exclude (atomI == atomJ) contribution // by setting match flag unsigned int mask = ( (atomI == atomJ) || (atomI >= cAmoebaSim.numberOfAtoms) || (atomJ >= cAmoebaSim.numberOfAtoms) ) ? 0 : 1; // add to field at atomI the field due atomJ's charge/dipole/quadrupole localParticle.force[0] += mask ? force[0] : 0.0f; localParticle.force[1] += mask ? force[1] : 0.0f; localParticle.force[2] += mask ? force[2] : 0.0f; localParticle.torque[0] += mask ? torque[0][0] : 0.0f; localParticle.torque[1] += mask ? torque[0][1] : 0.0f; localParticle.torque[2] += mask ? torque[0][2] : 0.0f; totalEnergy += mask ? 0.5*energy : 0.0f; #ifdef AMOEBA_DEBUG /* energy = mask ? 0.5*energy : 0.0f; if( atomI < 200 && (fabs( energy ) > 1.0e+8 || energy != energy) ){ debugSetup( atomI, atomJ, debugArray, pullBack ); } */ if( atomI == targetAtom ){ unsigned int index = (atomI == targetAtom) ? atomJ : atomI; float blockId = 1.0f; debugArray[index].x = (float) atomI; debugArray[index].y = (float) atomJ; debugArray[index].z = (float) y; debugArray[index].w = blockId; index += cAmoebaSim.paddedNumberOfAtoms; debugArray[index].x = mask ? force[0] : 0.0f; debugArray[index].y = mask ? force[1] : 0.0f; debugArray[index].z = mask ? force[2] : 0.0f; debugArray[index].w = blockId; index += cAmoebaSim.paddedNumberOfAtoms; debugArray[index].x = mask ? torque[0][0] : 0.0f; debugArray[index].y = mask ? torque[0][1] : 0.0f; debugArray[index].z = mask ? torque[0][2] : 0.0f; debugArray[index].w = mask ? energy : 0.0f; index += cAmoebaSim.paddedNumberOfAtoms; debugArray[index].x = mask ? torque[0][0] : 0.0f; debugArray[index].y = mask ? torque[0][1] : 0.0f; debugArray[index].z = mask ? torque[0][2] : 0.0f; debugArray[index].w = (float) (blockIdx.x * blockDim.x + threadIdx.x); for( int pullIndex = 0; pullIndex < maxPullIndex; pullIndex++ ){ index += cAmoebaSim.paddedNumberOfAtoms; debugArray[index].x = pullBack[pullIndex].x; debugArray[index].y = pullBack[pullIndex].y; debugArray[index].z = pullBack[pullIndex].z; debugArray[index].w = pullBack[pullIndex].w; } } #endif } // end of j-loop // include self energy and self torque if( atomI < cAmoebaSim.numberOfAtoms ){ calculatePmeSelfTorqueElectrostaticPairIxn_kernel( localParticle ); float energy; calculatePmeSelfEnergyElectrostaticPairIxn_kernel( localParticle, &energy ); totalEnergy += energy; } // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP float of; unsigned int offset = 3*(x + tgx + warp*cAmoebaSim.paddedNumberOfAtoms); of = outputForce[offset]; of += localParticle.force[0]; outputForce[offset] = of; of = outputForce[offset+1]; of += localParticle.force[1]; outputForce[offset+1] = of; of = outputForce[offset+2]; of += localParticle.force[2]; outputForce[offset+2] = of; of = outputTorque[offset]; of += localParticle.torque[0]; outputTorque[offset] = of; of = outputTorque[offset+1]; of += localParticle.torque[1]; outputTorque[offset+1] = of; of = outputTorque[offset+2]; of += localParticle.torque[2]; outputTorque[offset+2] = of; #else unsigned int offset = 3*(x + tgx + (x >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms); outputForce[offset] = localParticle.force[0]; outputForce[offset+1] = localParticle.force[1]; outputForce[offset+2] = localParticle.force[2]; outputTorque[offset] = localParticle.torque[0]; outputTorque[offset+1] = localParticle.torque[1]; outputTorque[offset+2] = localParticle.torque[2]; #endif } else { if (lasty != y) { // load shared data loadPmeDirectElectrostaticShared( &(sA[threadIdx.x]), (y+tgx) ); } unsigned int flags = cSim.pInteractionFlag[pos]; if (flags == 0) { // No interactions in this block. } else { if (lasty != y) { // load shared data loadPmeDirectElectrostaticShared( &(sA[threadIdx.x]), (y+tgx) ); } 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*cAmoebaSim.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++) { unsigned int jIdx = (flags == 0xFFFFFFFF) ? tj : j; unsigned int atomJ = y + jIdx; float force[3]; float torque[2][3]; // set scale factors if( bExclusionFlag ) { getMaskedDScaleFactor( jIdx, dScaleMask, scalingFactors + DScaleIndex ); getMaskedPScaleFactor( jIdx, pScaleMask, scalingFactors + PScaleIndex ); getMaskedMScaleFactor( jIdx, mScaleMask, scalingFactors + MScaleIndex ); } // force float energy; calculatePmeDirectElectrostaticPairIxn_kernel( localParticle, psA[jIdx], scalingFactors, force, torque, &energy #ifdef AMOEBA_DEBUG , pullBack #endif ); // check if atoms out-of-bounds unsigned int mask = ( (atomI >= cAmoebaSim.numberOfAtoms) || (atomJ >= cAmoebaSim.numberOfAtoms) ) ? 0 : 1; // add force and torque to atom I due atom J localParticle.force[0] += mask ? force[0] : 0.0f; localParticle.force[1] += mask ? force[1] : 0.0f; localParticle.force[2] += mask ? force[2] : 0.0f; localParticle.torque[0] += mask ? torque[0][0] : 0.0f; localParticle.torque[1] += mask ? torque[0][1] : 0.0f; localParticle.torque[2] += mask ? torque[0][2] : 0.0f; totalEnergy += mask ? energy : 0.0f; // add force and torque to atom J due atom I if( flags == 0xFFFFFFFF ){ psA[jIdx].force[0] -= mask ? force[0] : 0.0f; psA[jIdx].force[1] -= mask ? force[1] : 0.0f; psA[jIdx].force[2] -= mask ? force[2] : 0.0f; psA[jIdx].torque[0] += mask ? torque[1][0] : 0.0f; psA[jIdx].torque[1] += mask ? torque[1][1] : 0.0f; psA[jIdx].torque[2] += mask ? torque[1][2] : 0.0f; } else { sA[threadIdx.x].tempForce[0] = mask ? 0.0f : force[0]; sA[threadIdx.x].tempForce[1] = mask ? 0.0f : force[1]; sA[threadIdx.x].tempForce[2] = mask ? 0.0f : force[2]; sA[threadIdx.x].tempTorque[0] = mask ? 0.0f : torque[1][0]; sA[threadIdx.x].tempTorque[1] = mask ? 0.0f : torque[1][1]; sA[threadIdx.x].tempTorque[2] = mask ? 0.0f : torque[1][2]; if( tgx % 2 == 0 ){ sumTempBuffer( sA[threadIdx.x], sA[threadIdx.x+1] ); } if( tgx % 4 == 0 ){ sumTempBuffer( sA[threadIdx.x], sA[threadIdx.x+2] ); } if( tgx % 8 == 0 ){ sumTempBuffer( sA[threadIdx.x], sA[threadIdx.x+4] ); } if( tgx % 16 == 0 ){ sumTempBuffer( sA[threadIdx.x], sA[threadIdx.x+8] ); } if (tgx == 0) { psA[jIdx].force[0] -= sA[threadIdx.x].tempForce[0] + sA[threadIdx.x+16].tempForce[0]; psA[jIdx].force[1] -= sA[threadIdx.x].tempForce[1] + sA[threadIdx.x+16].tempForce[1]; psA[jIdx].force[2] -= sA[threadIdx.x].tempForce[2] + sA[threadIdx.x+16].tempForce[2]; psA[jIdx].torque[0] += sA[threadIdx.x].tempTorque[0] + sA[threadIdx.x+16].tempTorque[0]; psA[jIdx].torque[1] += sA[threadIdx.x].tempTorque[1] + sA[threadIdx.x+16].tempTorque[1]; psA[jIdx].torque[2] += sA[threadIdx.x].tempTorque[2] + sA[threadIdx.x+16].tempTorque[2]; } } tj = (tj + 1) & (GRID - 1); } // end of j-loop // Write results #ifdef USE_OUTPUT_BUFFER_PER_WARP float of; unsigned int offset = 3*(x + tgx + warp*cAmoebaSim.paddedNumberOfAtoms); of = outputForce[offset]; of += localParticle.force[0]; outputForce[offset] = of; of = outputForce[offset+1]; of += localParticle.force[1]; outputForce[offset+1] = of; of = outputForce[offset+2]; of += localParticle.force[2]; outputForce[offset+2] = of; of = outputTorque[offset]; of += localParticle.torque[0]; outputTorque[offset] = of; of = outputTorque[offset+1]; of += localParticle.torque[1]; outputTorque[offset+1] = of; of = outputTorque[offset+2]; of += localParticle.torque[2]; outputTorque[offset+2] = of; offset = 3*(y + tgx + warp*cAmoebaSim.paddedNumberOfAtoms); of = outputForce[offset]; of += sA[threadIdx.x].force[0]; outputForce[offset] = of; of = outputForce[offset+1]; of += sA[threadIdx.x].force[1]; outputForce[offset+1] = of; of = outputForce[offset+2]; of += sA[threadIdx.x].force[2]; outputForce[offset+2] = of; of = outputTorque[offset]; of += sA[threadIdx.x].torque[0]; outputTorque[offset] = of; of = outputTorque[offset+1]; of += sA[threadIdx.x].torque[1]; outputTorque[offset+1] = of; of = outputTorque[offset+2]; of += sA[threadIdx.x].torque[2]; outputTorque[offset+2] = of; #else unsigned int offset = 3*(x + tgx + (y >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms); outputForce[offset] = localParticle.force[0]; outputForce[offset+1] = localParticle.force[1]; outputForce[offset+2] = localParticle.force[2]; outputTorque[offset] = localParticle.torque[0]; outputTorque[offset+1] = localParticle.torque[1]; outputTorque[offset+2] = localParticle.torque[2]; offset = 3*(y + tgx + (x >> GRIDBITS) * cAmoebaSim.paddedNumberOfAtoms); outputForce[offset] = sA[threadIdx.x].force[0]; outputForce[offset+1] = sA[threadIdx.x].force[1]; outputForce[offset+2] = sA[threadIdx.x].force[2]; outputTorque[offset] = sA[threadIdx.x].torque[0]; outputTorque[offset+1] = sA[threadIdx.x].torque[1]; outputTorque[offset+2] = sA[threadIdx.x].torque[2]; #endif lasty = y; } // end of pInteractionFlag block } pos++; } cSim.pEnergy[blockIdx.x * blockDim.x + threadIdx.x] += totalEnergy; }