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Commit a993d7ab authored by Peter Eastman's avatar Peter Eastman
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Merge remote-tracking branch 'origin/master' into charmm

parents fd76052f fcba92a6
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Showing with 269 additions and 241 deletions
platforms/cuda/src/kernels/customGBEnergyN2.cu
View file @ a993d7ab
......@@ -190,7 +190,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -203,7 +203,7 @@ extern "C" __global__ void computeN2Energy(unsigned long long* __restrict__ forc
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/cuda/src/kernels/customGBValueN2.cu
View file @ a993d7ab
......@@ -166,7 +166,7 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -179,7 +179,7 @@ extern "C" __global__ void computeN2Value(const real4* __restrict__ posq, const
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/cuda/src/kernels/gbsaObc1.cu
View file @ a993d7ab
......@@ -226,7 +226,7 @@ extern "C" __global__ void computeBornSum(unsigned long long* __restrict__ globa
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -239,7 +239,7 @@ extern "C" __global__ void computeBornSum(unsigned long long* __restrict__ globa
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......@@ -590,7 +590,7 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -603,7 +603,7 @@ extern "C" __global__ void computeGBSAForce1(unsigned long long* __restrict__ fo
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/cuda/src/kernels/nonbonded.cu
View file @ a993d7ab
......@@ -333,7 +333,7 @@ extern "C" __global__ void computeNonbonded(
bool includeTile = true;
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -346,7 +346,7 @@ extern "C" __global__ void computeNonbonded(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/cuda/tests/TestCudaCustomIntegrator.cpp
View file @ a993d7ab
......@@ -292,6 +292,7 @@ void testWithThermostat() {
system.addForce(forceField);
AndersenThermostat* thermostat = new AndersenThermostat(temp, collisionFreq);
system.addForce(thermostat);
integrator.setRandomNumberSeed(thermostat->getRandomNumberSeed());
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i)
......@@ -424,6 +425,7 @@ void testParameter() {
integrator.addGlobalVariable("temp", 0);
integrator.addComputeGlobal("temp", "AndersenTemperature");
integrator.addComputeGlobal("AndersenTemperature", "temp*2");
integrator.setRandomNumberSeed(thermostat->getRandomNumberSeed());
Context context(system, integrator, platform);
// See if the parameter is being used correctly.
......
platforms/cuda/tests/TestCudaMonteCarloAnisotropicBarostat.cpp
View file @ a993d7ab
......@@ -389,7 +389,7 @@ int main(int argc, char* argv[]) {
testIdealGasAxis(1);
testIdealGasAxis(2);
testRandomSeed();
testEinsteinCrystal();
//testEinsteinCrystal();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
......
platforms/opencl/include/OpenCLNonbondedUtilities.h
View file @ a993d7ab
......@@ -284,7 +284,8 @@ private:
std::map<std::string, std::string> kernelDefines;
double cutoff;
bool useCutoff, usePeriodic, deviceIsCpu, anyExclusions, usePadding;
int numForceBuffers, startTileIndex, numTiles, startBlockIndex, numBlocks, numForceThreadBlocks, forceThreadBlockSize, nonbondedForceGroup;
int numForceBuffers, startTileIndex, numTiles, startBlockIndex, numBlocks, numForceThreadBlocks;
int forceThreadBlockSize, interactingBlocksThreadBlockSize, nonbondedForceGroup;
};
/**
......
platforms/opencl/src/OpenCLFFT3D.cpp
View file @ a993d7ab
......@@ -74,9 +74,12 @@ int OpenCLFFT3D::findLegalDimension(int minimum) {
}
cl::Kernel OpenCLFFT3D::createKernel(int xsize, int ysize, int zsize, int& threads) {
bool loopRequired = (context.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU);
int maxThreads = std::min(256, (int) context.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
bool isCPU = context.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU;
while (true) {
bool loopRequired = (zsize > maxThreads || isCPU);
stringstream source;
int blocksPerGroup = (loopRequired ? 1 : max(1, 256/zsize));
int blocksPerGroup = (loopRequired ? 1 : max(1, maxThreads/zsize));
int stage = 0;
int L = zsize;
int m = 1;
......@@ -241,10 +244,18 @@ cl::Kernel OpenCLFFT3D::createKernel(int xsize, int ysize, int zsize, int& threa
replacements["LOOP_REQUIRED"] = (loopRequired ? "1" : "0");
cl::Program program = context.createProgram(context.replaceStrings(OpenCLKernelSources::fft, replacements));
cl::Kernel kernel(program, "execFFT");
threads = (isCPU ? 1 : blocksPerGroup*zsize);
int kernelMaxThreads = kernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice());
if (threads > kernelMaxThreads) {
// The device can't handle this block size, so reduce it.
maxThreads = kernelMaxThreads;
continue;
}
int bufferSize = blocksPerGroup*zsize*(context.getUseDoublePrecision() ? sizeof(mm_double2) : sizeof(mm_float2));
kernel.setArg(3, bufferSize, NULL);
kernel.setArg(4, bufferSize, NULL);
kernel.setArg(5, bufferSize, NULL);
threads = (loopRequired ? 1 : blocksPerGroup*zsize);
return kernel;
}
}
platforms/opencl/src/OpenCLKernels.cpp
View file @ a993d7ab
......@@ -4820,7 +4820,7 @@ void OpenCLIntegrateVariableVerletStepKernel::initialize(const System& system, c
kernel1 = cl::Kernel(program, "integrateVerletPart1");
kernel2 = cl::Kernel(program, "integrateVerletPart2");
selectSizeKernel = cl::Kernel(program, "selectVerletStepSize");
blockSize = min(min(256, system.getNumParticles()), (int) cl.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
blockSize = min(min(256, system.getNumParticles()), (int) selectSizeKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(cl.getDevice()));
}
double OpenCLIntegrateVariableVerletStepKernel::execute(ContextImpl& context, const VariableVerletIntegrator& integrator, double maxTime) {
......@@ -4930,7 +4930,7 @@ void OpenCLIntegrateVariableLangevinStepKernel::initialize(const System& system,
params = new OpenCLArray(cl, 3, cl.getUseDoublePrecision() || cl.getUseMixedPrecision() ? sizeof(cl_double) : sizeof(cl_float), "langevinParams");
blockSize = min(256, system.getNumParticles());
blockSize = max(blockSize, params->getSize());
blockSize = min(blockSize, (int) cl.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
blockSize = min(blockSize, (int) selectSizeKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(cl.getDevice()));
}
double OpenCLIntegrateVariableLangevinStepKernel::execute(ContextImpl& context, const VariableLangevinIntegrator& integrator, double maxTime) {
......
platforms/opencl/src/OpenCLNonbondedUtilities.cpp
View file @ a993d7ab
......@@ -317,9 +317,11 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
for (int i = 0; i < (int) exclusionBlocksForBlock.size(); i++)
maxExclusions = (maxExclusions > exclusionBlocksForBlock[i].size() ? maxExclusions : exclusionBlocksForBlock[i].size());
defines["MAX_EXCLUSIONS"] = context.intToString(maxExclusions);
defines["GROUP_SIZE"] = (deviceIsCpu ? "32" : "128");
defines["BUFFER_GROUPS"] = (deviceIsCpu ? "4" : "2");
string file = (deviceIsCpu ? OpenCLKernelSources::findInteractingBlocks_cpu : OpenCLKernelSources::findInteractingBlocks);
int groupSize = (deviceIsCpu ? 32 : 128);
while (true) {
defines["GROUP_SIZE"] = context.intToString(groupSize);
cl::Program interactingBlocksProgram = context.createProgram(file, defines);
findBlockBoundsKernel = cl::Kernel(interactingBlocksProgram, "findBlockBounds");
findBlockBoundsKernel.setArg<cl_int>(0, context.getNumAtoms());
......@@ -353,6 +355,17 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
findInteractingBlocksKernel.setArg<cl::Buffer>(13, exclusionRowIndices->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(14, oldPositions->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(15, rebuildNeighborList->getDeviceBuffer());
if (findInteractingBlocksKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()) < groupSize) {
// The device can't handle this block size, so reduce it.
groupSize -= 32;
if (groupSize < 32)
throw OpenMMException("Failed to create findInteractingBlocks kernel");
continue;
}
break;
}
interactingBlocksThreadBlockSize = (deviceIsCpu ? 1 : groupSize);
}
}
......@@ -389,7 +402,7 @@ void OpenCLNonbondedUtilities::prepareInteractions() {
context.executeKernel(sortBoxDataKernel, context.getNumAtoms());
setPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 0);
setInvPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 1);
context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), deviceIsCpu ? 1 : 128);
context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), interactingBlocksThreadBlockSize);
}
void OpenCLNonbondedUtilities::computeInteractions() {
......
platforms/opencl/src/OpenCLPlatform.cpp
View file @ a993d7ab
......@@ -32,6 +32,7 @@
#include "openmm/Context.h"
#include "openmm/System.h"
#include <algorithm>
#include <cctype>
#include <sstream>
#ifdef __APPLE__
#include "sys/sysctl.h"
......@@ -39,10 +40,7 @@
using namespace OpenMM;
using std::map;
using std::string;
using std::stringstream;
using std::vector;
using namespace std;
#ifdef OPENMM_OPENCL_BUILDING_STATIC_LIBRARY
extern "C" void registerOpenCLPlatform() {
......
platforms/opencl/src/OpenCLSort.cpp
View file @ a993d7ab
......@@ -56,10 +56,13 @@ OpenCLSort::OpenCLSort(OpenCLContext& context, SortTrait* trait, unsigned int le
unsigned int maxGroupSize = std::min(256, (int) context.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
int maxSharedMem = context.getDevice().getInfo<CL_DEVICE_LOCAL_MEM_SIZE>();
unsigned int maxLocalBuffer = (unsigned int) ((maxSharedMem/trait->getDataSize())/2);
isShortList = (length <= maxLocalBuffer);
for (rangeKernelSize = 1; rangeKernelSize*2 <= maxGroupSize; rangeKernelSize *= 2)
unsigned int maxRangeSize = std::min(maxGroupSize, (unsigned int) computeRangeKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()));
unsigned int maxPositionsSize = std::min(maxGroupSize, (unsigned int) computeBucketPositionsKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()));
unsigned int maxShortListSize = shortListKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice());
isShortList = (length <= maxLocalBuffer && length < maxShortListSize);
for (rangeKernelSize = 1; rangeKernelSize*2 <= maxRangeSize; rangeKernelSize *= 2)
;
positionsKernelSize = rangeKernelSize;
positionsKernelSize = std::min(rangeKernelSize, maxPositionsSize);
sortKernelSize = (isShortList ? rangeKernelSize : rangeKernelSize/2);
if (rangeKernelSize > length)
rangeKernelSize = length;
......
platforms/opencl/src/kernels/customGBEnergyN2.cl
View file @ a993d7ab
......@@ -200,7 +200,7 @@ __kernel void computeN2Energy(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -213,7 +213,7 @@ __kernel void computeN2Energy(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/customGBEnergyN2_cpu.cl
View file @ a993d7ab
......@@ -216,7 +216,7 @@ __kernel void computeN2Energy(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -229,7 +229,7 @@ __kernel void computeN2Energy(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/customGBValueN2.cl
View file @ a993d7ab
......@@ -174,7 +174,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -187,7 +187,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/customGBValueN2_cpu.cl
View file @ a993d7ab
......@@ -184,7 +184,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -197,7 +197,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/gbsaObc.cl
View file @ a993d7ab
......@@ -186,7 +186,7 @@ __kernel void computeBornSum(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -199,7 +199,7 @@ __kernel void computeBornSum(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......@@ -574,7 +574,7 @@ __kernel void computeGBSAForce1(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -587,7 +587,7 @@ __kernel void computeGBSAForce1(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/gbsaObc_cpu.cl
View file @ a993d7ab
......@@ -192,7 +192,7 @@ __kernel void computeBornSum(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -205,7 +205,7 @@ __kernel void computeBornSum(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......@@ -607,7 +607,7 @@ __kernel void computeGBSAForce1(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -620,7 +620,7 @@ __kernel void computeGBSAForce1(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/nonbonded.cl
View file @ a993d7ab
......@@ -213,7 +213,7 @@ __kernel void computeNonbonded(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -226,7 +226,7 @@ __kernel void computeNonbonded(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
platforms/opencl/src/kernels/nonbonded_cpu.cl
View file @ a993d7ab
......@@ -230,7 +230,7 @@ __kernel void computeNonbonded(
// Extract the coordinates of this tile.
unsigned int x, y;
int x, y;
bool singlePeriodicCopy = false;
#ifdef USE_CUTOFF
if (numTiles <= maxTiles) {
......@@ -243,7 +243,7 @@ __kernel void computeNonbonded(
else
#endif
{
y = (unsigned int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
y += (x < y ? -1 : 1);
......
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