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Commit bb7cba08 authored by Peter Eastman's avatar Peter Eastman
Browse files

Improved GB performance in mixed precision

parent 73c4302d
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Showing with 56 additions and 32 deletions
platforms/cuda/src/CudaKernels.cpp
View file @ bb7cba08
...@@ -2794,6 +2794,7 @@ double CudaCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeFor ...@@ -2794,6 +2794,7 @@ double CudaCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeFor
force1Args.push_back(&cu.getEnergyBuffer().getDevicePointer()); force1Args.push_back(&cu.getEnergyBuffer().getDevicePointer());
force1Args.push_back(&cu.getPosq().getDevicePointer()); force1Args.push_back(&cu.getPosq().getDevicePointer());
force1Args.push_back(&bornRadii->getDevicePointer()); force1Args.push_back(&bornRadii->getDevicePointer());
force1Args.push_back(NULL);
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
force1Args.push_back(&nb.getInteractingTiles().getDevicePointer()); force1Args.push_back(&nb.getInteractingTiles().getDevicePointer());
force1Args.push_back(&nb.getInteractionCount().getDevicePointer()); force1Args.push_back(&nb.getInteractionCount().getDevicePointer());
...@@ -2813,13 +2814,14 @@ double CudaCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeFor ...@@ -2813,13 +2814,14 @@ double CudaCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeFor
reduceBornSumKernel = cu.getKernel(module, "reduceBornSum"); reduceBornSumKernel = cu.getKernel(module, "reduceBornSum");
reduceBornForceKernel = cu.getKernel(module, "reduceBornForce"); reduceBornForceKernel = cu.getKernel(module, "reduceBornForce");
} }
force1Args[5] = &includeEnergy;
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
if (maxTiles < nb.getInteractingTiles().getSize()) { if (maxTiles < nb.getInteractingTiles().getSize()) {
maxTiles = nb.getInteractingTiles().getSize(); maxTiles = nb.getInteractingTiles().getSize();
computeSumArgs[3] = &nb.getInteractingTiles().getDevicePointer(); computeSumArgs[3] = &nb.getInteractingTiles().getDevicePointer();
force1Args[5] = &nb.getInteractingTiles().getDevicePointer(); force1Args[6] = &nb.getInteractingTiles().getDevicePointer();
computeSumArgs[13] = &nb.getInteractingAtoms().getDevicePointer(); computeSumArgs[13] = &nb.getInteractingAtoms().getDevicePointer();
force1Args[15] = &nb.getInteractingAtoms().getDevicePointer(); force1Args[16] = &nb.getInteractingAtoms().getDevicePointer();
} }
} }
cu.executeKernel(computeBornSumKernel, &computeSumArgs[0], nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize()); cu.executeKernel(computeBornSumKernel, &computeSumArgs[0], nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize());
...@@ -3754,6 +3756,7 @@ double CudaCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFo ...@@ -3754,6 +3756,7 @@ double CudaCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFo
pairEnergyArgs.push_back(&cu.getPosq().getDevicePointer()); pairEnergyArgs.push_back(&cu.getPosq().getDevicePointer());
pairEnergyArgs.push_back(&cu.getNonbondedUtilities().getExclusions().getDevicePointer()); pairEnergyArgs.push_back(&cu.getNonbondedUtilities().getExclusions().getDevicePointer());
pairEnergyArgs.push_back(&cu.getNonbondedUtilities().getExclusionTiles().getDevicePointer()); pairEnergyArgs.push_back(&cu.getNonbondedUtilities().getExclusionTiles().getDevicePointer());
pairEnergyArgs.push_back(NULL);
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
pairEnergyArgs.push_back(&nb.getInteractingTiles().getDevicePointer()); pairEnergyArgs.push_back(&nb.getInteractingTiles().getDevicePointer());
pairEnergyArgs.push_back(&nb.getInteractionCount().getDevicePointer()); pairEnergyArgs.push_back(&nb.getInteractionCount().getDevicePointer());
...@@ -3832,13 +3835,14 @@ double CudaCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFo ...@@ -3832,13 +3835,14 @@ double CudaCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFo
if (changed) if (changed)
globals->upload(globalParamValues); globals->upload(globalParamValues);
} }
pairEnergyArgs[5] = &includeEnergy;
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
if (maxTiles < nb.getInteractingTiles().getSize()) { if (maxTiles < nb.getInteractingTiles().getSize()) {
maxTiles = nb.getInteractingTiles().getSize(); maxTiles = nb.getInteractingTiles().getSize();
pairValueArgs[4] = &nb.getInteractingTiles().getDevicePointer(); pairValueArgs[4] = &nb.getInteractingTiles().getDevicePointer();
pairEnergyArgs[5] = &nb.getInteractingTiles().getDevicePointer(); pairEnergyArgs[6] = &nb.getInteractingTiles().getDevicePointer();
pairValueArgs[14] = &nb.getInteractingAtoms().getDevicePointer(); pairValueArgs[14] = &nb.getInteractingAtoms().getDevicePointer();
pairEnergyArgs[15] = &nb.getInteractingAtoms().getDevicePointer(); pairEnergyArgs[16] = &nb.getInteractingAtoms().getDevicePointer();
} }
} }
cu.executeKernel(pairValueKernel, &pairValueArgs[0], nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize()); cu.executeKernel(pairValueKernel, &pairValueArgs[0], nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize());
......
platforms/cuda/src/kernels/customGBEnergyN2.cu
View file @ bb7cba08
...@@ -14,7 +14,7 @@ typedef struct { ...@@ -14,7 +14,7 @@ typedef struct {
* Compute a force based on pair interactions. * Compute a force based on pair interactions.
*/ */
extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forceBuffers, mixed* __restrict__ energyBuffer, extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forceBuffers, mixed* __restrict__ energyBuffer,
const real4* __restrict__ posq, const unsigned int* __restrict__ exclusions, const ushort2* __restrict__ exclusionTiles, const real4* __restrict__ posq, const unsigned int* __restrict__ exclusions, const ushort2* __restrict__ exclusionTiles, bool needEnergy,
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize,
real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter,
...@@ -78,7 +78,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc ...@@ -78,7 +78,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += 0.5f*tempEnergy; if (needEnergy)
energy += 0.5f*tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -130,7 +131,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc ...@@ -130,7 +131,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -274,7 +276,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc ...@@ -274,7 +276,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -318,7 +321,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc ...@@ -318,7 +321,8 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
......
platforms/cuda/src/kernels/gbsaObc1.cu
View file @ bb7cba08
...@@ -400,7 +400,7 @@ typedef struct { ...@@ -400,7 +400,7 @@ typedef struct {
*/ */
extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ forceBuffers, unsigned long long* __restrict__ global_bornForce, extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ forceBuffers, unsigned long long* __restrict__ global_bornForce,
mixed* __restrict__ energyBuffer, const real4* __restrict__ posq, const real* __restrict__ global_bornRadii, mixed* __restrict__ energyBuffer, const real4* __restrict__ posq, const real* __restrict__ global_bornRadii, bool needEnergy,
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize,
real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter,
...@@ -465,7 +465,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo ...@@ -465,7 +465,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
if (atom1 != y*TILE_SIZE+j) if (atom1 != y*TILE_SIZE+j)
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += 0.5f*tempEnergy; if (needEnergy)
energy += 0.5f*tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -519,7 +520,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo ...@@ -519,7 +520,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -667,7 +669,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo ...@@ -667,7 +669,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
...@@ -716,7 +719,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo ...@@ -716,7 +719,8 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta *= dEdR; delta *= dEdR;
force.x -= delta.x; force.x -= delta.x;
force.y -= delta.y; force.y -= delta.y;
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ bb7cba08
...@@ -2872,6 +2872,7 @@ double OpenCLCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeF ...@@ -2872,6 +2872,7 @@ double OpenCLCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeF
force1Kernel.setArg<cl::Buffer>(index++, cl.getEnergyBuffer().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(index++, cl.getEnergyBuffer().getDeviceBuffer());
force1Kernel.setArg<cl::Buffer>(index++, cl.getPosq().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(index++, cl.getPosq().getDeviceBuffer());
force1Kernel.setArg<cl::Buffer>(index++, bornRadii->getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(index++, bornRadii->getDeviceBuffer());
index++; // Whether to include energy.
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
force1Kernel.setArg<cl::Buffer>(index++, nb.getInteractingTiles().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(index++, nb.getInteractingTiles().getDeviceBuffer());
force1Kernel.setArg<cl::Buffer>(index++, nb.getInteractionCount().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(index++, nb.getInteractionCount().getDeviceBuffer());
...@@ -2907,17 +2908,18 @@ double OpenCLCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeF ...@@ -2907,17 +2908,18 @@ double OpenCLCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeF
reduceBornForceKernel.setArg<cl::Buffer>(index++, bornRadii->getDeviceBuffer()); reduceBornForceKernel.setArg<cl::Buffer>(index++, bornRadii->getDeviceBuffer());
reduceBornForceKernel.setArg<cl::Buffer>(index++, obcChain->getDeviceBuffer()); reduceBornForceKernel.setArg<cl::Buffer>(index++, obcChain->getDeviceBuffer());
} }
force1Kernel.setArg<cl_int>(5, includeEnergy);
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
setPeriodicBoxArgs(cl, computeBornSumKernel, 5); setPeriodicBoxArgs(cl, computeBornSumKernel, 5);
setPeriodicBoxArgs(cl, force1Kernel, 7); setPeriodicBoxArgs(cl, force1Kernel, 8);
if (maxTiles < nb.getInteractingTiles().getSize()) { if (maxTiles < nb.getInteractingTiles().getSize()) {
maxTiles = nb.getInteractingTiles().getSize(); maxTiles = nb.getInteractingTiles().getSize();
computeBornSumKernel.setArg<cl::Buffer>(3, nb.getInteractingTiles().getDeviceBuffer()); computeBornSumKernel.setArg<cl::Buffer>(3, nb.getInteractingTiles().getDeviceBuffer());
computeBornSumKernel.setArg<cl_uint>(10, maxTiles); computeBornSumKernel.setArg<cl_uint>(10, maxTiles);
computeBornSumKernel.setArg<cl::Buffer>(13, nb.getInteractingAtoms().getDeviceBuffer()); computeBornSumKernel.setArg<cl::Buffer>(13, nb.getInteractingAtoms().getDeviceBuffer());
force1Kernel.setArg<cl::Buffer>(5, nb.getInteractingTiles().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(6, nb.getInteractingTiles().getDeviceBuffer());
force1Kernel.setArg<cl_uint>(12, maxTiles); force1Kernel.setArg<cl_uint>(13, maxTiles);
force1Kernel.setArg<cl::Buffer>(15, nb.getInteractingAtoms().getDeviceBuffer()); force1Kernel.setArg<cl::Buffer>(16, nb.getInteractingAtoms().getDeviceBuffer());
} }
} }
cl.executeKernel(computeBornSumKernel, nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize()); cl.executeKernel(computeBornSumKernel, nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize());
...@@ -3933,6 +3935,7 @@ double OpenCLCalcCustomGBForceKernel::execute(ContextImpl& context, bool include ...@@ -3933,6 +3935,7 @@ double OpenCLCalcCustomGBForceKernel::execute(ContextImpl& context, bool include
pairEnergyKernel.setArg(index++, (deviceIsCpu ? OpenCLContext::TileSize : nb.getForceThreadBlockSize())*4*elementSize, NULL); pairEnergyKernel.setArg(index++, (deviceIsCpu ? OpenCLContext::TileSize : nb.getForceThreadBlockSize())*4*elementSize, NULL);
pairEnergyKernel.setArg<cl::Buffer>(index++, cl.getNonbondedUtilities().getExclusions().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(index++, cl.getNonbondedUtilities().getExclusions().getDeviceBuffer());
pairEnergyKernel.setArg<cl::Buffer>(index++, cl.getNonbondedUtilities().getExclusionTiles().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(index++, cl.getNonbondedUtilities().getExclusionTiles().getDeviceBuffer());
index++; // Whether to include energy.
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
pairEnergyKernel.setArg<cl::Buffer>(index++, nb.getInteractingTiles().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(index++, nb.getInteractingTiles().getDeviceBuffer());
pairEnergyKernel.setArg<cl::Buffer>(index++, nb.getInteractionCount().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(index++, nb.getInteractionCount().getDeviceBuffer());
...@@ -4029,17 +4032,18 @@ double OpenCLCalcCustomGBForceKernel::execute(ContextImpl& context, bool include ...@@ -4029,17 +4032,18 @@ double OpenCLCalcCustomGBForceKernel::execute(ContextImpl& context, bool include
if (changed) if (changed)
globals->upload(globalParamValues); globals->upload(globalParamValues);
} }
pairEnergyKernel.setArg<cl_int>(7, includeEnergy);
if (nb.getUseCutoff()) { if (nb.getUseCutoff()) {
setPeriodicBoxArgs(cl, pairValueKernel, 8); setPeriodicBoxArgs(cl, pairValueKernel, 8);
setPeriodicBoxArgs(cl, pairEnergyKernel, 9); setPeriodicBoxArgs(cl, pairEnergyKernel, 10);
if (maxTiles < nb.getInteractingTiles().getSize()) { if (maxTiles < nb.getInteractingTiles().getSize()) {
maxTiles = nb.getInteractingTiles().getSize(); maxTiles = nb.getInteractingTiles().getSize();
pairValueKernel.setArg<cl::Buffer>(6, nb.getInteractingTiles().getDeviceBuffer()); pairValueKernel.setArg<cl::Buffer>(6, nb.getInteractingTiles().getDeviceBuffer());
pairValueKernel.setArg<cl_uint>(13, maxTiles); pairValueKernel.setArg<cl_uint>(13, maxTiles);
pairValueKernel.setArg<cl::Buffer>(16, nb.getInteractingAtoms().getDeviceBuffer()); pairValueKernel.setArg<cl::Buffer>(16, nb.getInteractingAtoms().getDeviceBuffer());
pairEnergyKernel.setArg<cl::Buffer>(7, nb.getInteractingTiles().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(8, nb.getInteractingTiles().getDeviceBuffer());
pairEnergyKernel.setArg<cl_uint>(14, maxTiles); pairEnergyKernel.setArg<cl_uint>(15, maxTiles);
pairEnergyKernel.setArg<cl::Buffer>(17, nb.getInteractingAtoms().getDeviceBuffer()); pairEnergyKernel.setArg<cl::Buffer>(18, nb.getInteractingAtoms().getDeviceBuffer());
} }
} }
cl.executeKernel(pairValueKernel, nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize()); cl.executeKernel(pairValueKernel, nb.getNumForceThreadBlocks()*nb.getForceThreadBlockSize(), nb.getForceThreadBlockSize());
......
platforms/opencl/src/kernels/customGBEnergyN2.cl
View file @ bb7cba08
...@@ -18,7 +18,7 @@ __kernel void computeN2Energy( ...@@ -18,7 +18,7 @@ __kernel void computeN2Energy(
#endif #endif
__global mixed* restrict energyBuffer, __local real4* restrict local_force, __global mixed* restrict energyBuffer, __local real4* restrict local_force,
__global const real4* restrict posq, __local real4* restrict local_posq, __global const unsigned int* restrict exclusions, __global const real4* restrict posq, __local real4* restrict local_posq, __global const unsigned int* restrict exclusions,
__global const ushort2* exclusionTiles, __global const ushort2* exclusionTiles, int needEnergy,
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
__global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, __global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize,
real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter,
...@@ -82,7 +82,8 @@ __kernel void computeN2Energy( ...@@ -82,7 +82,8 @@ __kernel void computeN2Energy(
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += 0.5f*tempEnergy; if (needEnergy)
energy += 0.5f*tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
...@@ -133,7 +134,8 @@ __kernel void computeN2Energy( ...@@ -133,7 +134,8 @@ __kernel void computeN2Energy(
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
atom2 = tbx+tj; atom2 = tbx+tj;
...@@ -289,7 +291,8 @@ __kernel void computeN2Energy( ...@@ -289,7 +291,8 @@ __kernel void computeN2Energy(
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
atom2 = tbx+tj; atom2 = tbx+tj;
...@@ -328,7 +331,8 @@ __kernel void computeN2Energy( ...@@ -328,7 +331,8 @@ __kernel void computeN2Energy(
COMPUTE_INTERACTION COMPUTE_INTERACTION
dEdR /= -r; dEdR /= -r;
} }
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
atom2 = tbx+tj; atom2 = tbx+tj;
......
platforms/opencl/src/kernels/gbsaObc.cl
View file @ bb7cba08
...@@ -385,7 +385,7 @@ __kernel void computeGBSAForce1( ...@@ -385,7 +385,7 @@ __kernel void computeGBSAForce1(
#else #else
__global real4* restrict forceBuffers, __global real* restrict global_bornForce, __global real4* restrict forceBuffers, __global real* restrict global_bornForce,
#endif #endif
__global mixed* restrict energyBuffer, __global const real4* restrict posq, __global const real* restrict global_bornRadii, __global mixed* restrict energyBuffer, __global const real4* restrict posq, __global const real* restrict global_bornRadii, int needEnergy,
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
__global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, __global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize,
real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter,
...@@ -452,7 +452,8 @@ __kernel void computeGBSAForce1( ...@@ -452,7 +452,8 @@ __kernel void computeGBSAForce1(
if (atom1 != y*TILE_SIZE+j) if (atom1 != y*TILE_SIZE+j)
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += 0.5f*tempEnergy; if (needEnergy)
energy += 0.5f*tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
...@@ -506,7 +507,8 @@ __kernel void computeGBSAForce1( ...@@ -506,7 +507,8 @@ __kernel void computeGBSAForce1(
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
localData[tbx+tj].fx += delta.x; localData[tbx+tj].fx += delta.x;
...@@ -669,7 +671,8 @@ __kernel void computeGBSAForce1( ...@@ -669,7 +671,8 @@ __kernel void computeGBSAForce1(
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
localData[tbx+tj].fx += delta.x; localData[tbx+tj].fx += delta.x;
...@@ -717,7 +720,8 @@ __kernel void computeGBSAForce1( ...@@ -717,7 +720,8 @@ __kernel void computeGBSAForce1(
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF; tempEnergy -= scaledChargeProduct/CUTOFF;
#endif #endif
energy += tempEnergy; if (needEnergy)
energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
localData[tbx+tj].fx += delta.x; localData[tbx+tj].fx += delta.x;
......
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