Skip to content

GitLab

"openmmapi/vscode:/vscode.git/clone" did not exist on "b3be7aecfd3b98a68c503e333bf6f9ea7b41abee"
Commit 4949017b authored by Peter Eastman's avatar Peter Eastman
Browse files

Continuing CUDA implementation of parameter derivatives

parent eae8def5
Expand all Hide whitespace changes
Inline Side-by-side
Showing with 218 additions and 49 deletions
platforms/cuda/include/CudaKernels.h
View file @ 4949017b
......@@ -826,13 +826,15 @@ public:
void copyParametersToContext(ContextImpl& context, const CustomGBForce& force);
private:
double cutoff;
bool hasInitializedKernels, needParameterGradient;
bool hasInitializedKernels, needParameterGradient, needEnergyParamDerivs;
int maxTiles, numComputedValues;
CudaContext& cu;
CudaParameterSet* params;
CudaParameterSet* computedValues;
CudaParameterSet* energyDerivs;
CudaParameterSet* energyDerivChain;
std::vector<CudaParameterSet*> dValuedParam;
std::vector<CudaArray*> dValue0dParam;
CudaArray* longEnergyDerivs;
CudaArray* globals;
CudaArray* valueBuffers;
......
platforms/cuda/src/CudaKernels.cpp
View file @ 4949017b
This diff is collapsed.
platforms/cuda/src/kernels/customGBEnergyN2.cu
View file @ 4949017b
......@@ -28,6 +28,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
const unsigned int tgx = threadIdx.x & (TILE_SIZE-1);
const unsigned int tbx = threadIdx.x - tgx;
mixed energy = 0;
INIT_PARAM_DERIVS
__shared__ AtomData localData[THREAD_BLOCK_SIZE];
// First loop: process tiles that contain exclusions.
......@@ -69,6 +70,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
atom2 = y*TILE_SIZE+j;
real dEdR = 0;
real tempEnergy = 0;
const real interactionScale = 0.5f;
#ifdef USE_EXCLUSIONS
bool isExcluded = !(excl & 0x1);
#endif
......@@ -120,6 +122,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
atom2 = y*TILE_SIZE+tj;
real dEdR = 0;
real tempEnergy = 0;
const real interactionScale = 1;
#ifdef USE_EXCLUSIONS
bool isExcluded = !(excl & 0x1);
#endif
......@@ -266,6 +269,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
atom2 = atomIndices[tbx+tj];
real dEdR = 0;
real tempEnergy = 0;
const real interactionScale = 1;
if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
COMPUTE_INTERACTION
dEdR /= -r;
......@@ -309,6 +313,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
atom2 = atomIndices[tbx+tj];
real dEdR = 0;
real tempEnergy = 0;
const real interactionScale = 1;
if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
COMPUTE_INTERACTION
dEdR /= -r;
......@@ -353,4 +358,5 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
pos++;
}
energyBuffer[blockIdx.x*blockDim.x+threadIdx.x] += energy;
SAVE_PARAM_DERIVS
}
platforms/cuda/src/kernels/customGBEnergyPerParticle.cu
View file @ 4949017b
......@@ -5,6 +5,7 @@
extern "C" __global__ void computePerParticleEnergy(long long* __restrict__ forceBuffers, mixed* __restrict__ energyBuffer, const real4* __restrict__ posq
PARAMETER_ARGUMENTS) {
mixed energy = 0;
INIT_PARAM_DERIVS
for (unsigned int index = blockIdx.x*blockDim.x+threadIdx.x; index < NUM_ATOMS; index += blockDim.x*gridDim.x) {
// Load the derivatives
......@@ -17,4 +18,5 @@ extern "C" __global__ void computePerParticleEnergy(long long* __restrict__ forc
COMPUTE_ENERGY
}
energyBuffer[blockIdx.x*blockDim.x+threadIdx.x] += energy;
SAVE_PARAM_DERIVS
}
platforms/cuda/src/kernels/customGBGradientChainRule.cu
View file @ 4949017b
......@@ -4,6 +4,7 @@
extern "C" __global__ void computeGradientChainRuleTerms(long long* __restrict__ forceBuffers, const real4* __restrict__ posq
PARAMETER_ARGUMENTS) {
INIT_PARAM_DERIVS
const real scale = RECIP((real) 0x100000000);
for (unsigned int index = blockIdx.x*blockDim.x+threadIdx.x; index < NUM_ATOMS; index += blockDim.x*gridDim.x) {
real4 pos = posq[index];
......@@ -13,4 +14,5 @@ extern "C" __global__ void computeGradientChainRuleTerms(long long* __restrict__
forceBuffers[index+PADDED_NUM_ATOMS] = (long long) (force.y*0x100000000);
forceBuffers[index+PADDED_NUM_ATOMS*2] = (long long) (force.z*0x100000000);
}
SAVE_PARAM_DERIVS
}
platforms/cuda/src/kernels/customGBValueN2.cu
View file @ 4949017b
......@@ -73,6 +73,7 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
COMPUTE_VALUE
}
value += tempValue1;
ADD_TEMP_DERIVS1
#ifdef USE_CUTOFF
}
#endif
......@@ -121,6 +122,8 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
}
value += tempValue1;
localData[tbx+tj].value += tempValue2;
ADD_TEMP_DERIVS1
ADD_TEMP_DERIVS2
#ifdef USE_CUTOFF
}
#endif
......@@ -133,11 +136,13 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
// Write results.
unsigned int offset = x*TILE_SIZE + tgx;
atomicAdd(&global_value[offset], static_cast<unsigned long long>((long long) (value*0x100000000)));
unsigned int offset1 = x*TILE_SIZE + tgx;
atomicAdd(&global_value[offset1], static_cast<unsigned long long>((long long) (value*0x100000000)));
STORE_PARAM_DERIVS1
if (x != y) {
offset = y*TILE_SIZE + tgx;
atomicAdd(&global_value[offset], static_cast<unsigned long long>((long long) (localData[threadIdx.x].value*0x100000000)));
unsigned int offset2 = y*TILE_SIZE + tgx;
atomicAdd(&global_value[offset2], static_cast<unsigned long long>((long long) (localData[threadIdx.x].value*0x100000000)));
STORE_PARAM_DERIVS2
}
}
......@@ -244,6 +249,8 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
}
value += tempValue1;
localData[tbx+tj].value += tempValue2;
ADD_TEMP_DERIVS1
ADD_TEMP_DERIVS2
}
tj = (tj + 1) & (TILE_SIZE - 1);
}
......@@ -276,6 +283,8 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
}
value += tempValue1;
localData[tbx+tj].value += tempValue2;
ADD_TEMP_DERIVS1
ADD_TEMP_DERIVS2
#ifdef USE_CUTOFF
}
#endif
......@@ -285,14 +294,19 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
// Write results.
atomicAdd(&global_value[atom1], static_cast<unsigned long long>((long long) (value*0x100000000)));
unsigned int offset1 = atom1;
atomicAdd(&global_value[offset1], static_cast<unsigned long long>((long long) (value*0x100000000)));
STORE_PARAM_DERIVS1
#ifdef USE_CUTOFF
unsigned int atom2 = atomIndices[threadIdx.x];
#else
unsigned int atom2 = y*TILE_SIZE + tgx;
#endif
if (atom2 < PADDED_NUM_ATOMS)
atomicAdd(&global_value[atom2], static_cast<unsigned long long>((long long) (localData[threadIdx.x].value*0x100000000)));
if (atom2 < PADDED_NUM_ATOMS) {
unsigned int offset2 = atom2;
atomicAdd(&global_value[offset2], static_cast<unsigned long long>((long long) (localData[threadIdx.x].value*0x100000000)));
STORE_PARAM_DERIVS2
}
}
pos++;
}
......
platforms/cuda/src/kernels/customGBValuePerParticle.cu
View file @ 4949017b
......@@ -8,6 +8,7 @@ extern "C" __global__ void computePerParticleValues(real4* posq, long long* valu
// Load the pairwise value
real sum = valueBuffers[index]/(real) 0x100000000;
REDUCE_PARAM0_DERIV
// Now calculate other values
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 4949017b
......@@ -3301,7 +3301,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
string variableName = "dValuedParam_0_"+cl.intToString(i);
if (useLong) {
extraArgs << ", __global const long* restrict dValue0dParam" << i;
deriv0 << "real " << variableName << " = (1.0f/0x100000000)*dValue0dParam[index];\n";
deriv0 << "real " << variableName << " = (1.0f/0x100000000)*dValue0dParam" << i << "[index];\n";
}
else {
extraArgs << ", __global const real* restrict dValue0dParam" << i;
......
platforms/opencl/src/kernels/customGBValueN2.cl
View file @ 4949017b
......@@ -320,7 +320,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
unsigned int atom2 = y*TILE_SIZE + tgx;
#endif
#ifdef SUPPORTS_64_BIT_ATOMICS
unsigned in offset1 = atom1;
unsigned int offset1 = atom1;
atom_add(&global_value[offset1], (long) (value*0x100000000));
STORE_PARAM_DERIVS1
if (atom2 < PADDED_NUM_ATOMS) {
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment