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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
......@@ -74,177 +74,188 @@ 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);
stringstream source;
int blocksPerGroup = (loopRequired ? 1 : max(1, 256/zsize));
int stage = 0;
int L = zsize;
int m = 1;
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, maxThreads/zsize));
int stage = 0;
int L = zsize;
int m = 1;
// Factor zsize, generating an appropriate block of code for each factor.
while (L > 1) {
int input = stage%2;
int output = 1-input;
int radix;
if (L%7 == 0)
radix = 7;
else if (L%5 == 0)
radix = 5;
else if (L%4 == 0)
radix = 4;
else if (L%3 == 0)
radix = 3;
else if (L%2 == 0)
radix = 2;
else
throw OpenMMException("Illegal size for FFT: "+context.intToString(zsize));
source<<"{\n";
L = L/radix;
source<<"// Pass "<<(stage+1)<<" (radix "<<radix<<")\n";
if (loopRequired) {
source<<"for (int i = get_local_id(0); i < "<<(L*m)<<"; i += get_local_size(0)) {\n";
source<<"int base = i;\n";
}
else {
source<<"if (get_local_id(0) < "<<(blocksPerGroup*L*m)<<") {\n";
source<<"int block = get_local_id(0)/"<<(L*m)<<";\n";
source<<"int i = get_local_id(0)-block*"<<(L*m)<<";\n";
source<<"int base = i+block*"<<zsize<<";\n";
}
source<<"int j = i/"<<m<<";\n";
if (radix == 7) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 c5 = data"<<input<<"[base+"<<(5*L*m)<<"];\n";
source<<"real2 c6 = data"<<input<<"[base+"<<(6*L*m)<<"];\n";
source<<"real2 d0 = c1+c6;\n";
source<<"real2 d1 = c1-c6;\n";
source<<"real2 d2 = c2+c5;\n";
source<<"real2 d3 = c2-c5;\n";
source<<"real2 d4 = c4+c3;\n";
source<<"real2 d5 = c4-c3;\n";
source<<"real2 d6 = d2+d0;\n";
source<<"real2 d7 = d5+d3;\n";
source<<"real2 b0 = c0+d6+d4;\n";
source<<"real2 b1 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)+cos(6*M_PI/7))/3-1)<<"*(d6+d4);\n";
source<<"real2 b2 = "<<context.doubleToString((2*cos(2*M_PI/7)-cos(4*M_PI/7)-cos(6*M_PI/7))/3)<<"*(d0-d4);\n";
source<<"real2 b3 = "<<context.doubleToString((cos(2*M_PI/7)-2*cos(4*M_PI/7)+cos(6*M_PI/7))/3)<<"*(d4-d2);\n";
source<<"real2 b4 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)-2*cos(6*M_PI/7))/3)<<"*(d2-d0);\n";
source<<"real2 b5 = -sign*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d7+d1);\n";
source<<"real2 b6 = -sign*"<<context.doubleToString((2*sin(2*M_PI/7)-sin(4*M_PI/7)+sin(6*M_PI/7))/3)<<"*(d1-d5);\n";
source<<"real2 b7 = -sign*"<<context.doubleToString((sin(2*M_PI/7)-2*sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d5-d3);\n";
source<<"real2 b8 = -sign*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)+2*sin(6*M_PI/7))/3)<<"*(d3-d1);\n";
source<<"real2 t0 = b0+b1;\n";
source<<"real2 t1 = b2+b3;\n";
source<<"real2 t2 = b4-b3;\n";
source<<"real2 t3 = -b2-b4;\n";
source<<"real2 t4 = b6+b7;\n";
source<<"real2 t5 = b8-b7;\n";
source<<"real2 t6 = -b8-b6;\n";
source<<"real2 t7 = t0+t1;\n";
source<<"real2 t8 = t0+t2;\n";
source<<"real2 t9 = t0+t3;\n";
source<<"real2 t10 = (real2) (t4.y+b5.y, -(t4.x+b5.x));\n";
source<<"real2 t11 = (real2) (t5.y+b5.y, -(t5.x+b5.x));\n";
source<<"real2 t12 = (real2) (t6.y+b5.y, -(t6.x+b5.x));\n";
source<<"data"<<output<<"[base+6*j*"<<m<<"] = b0;\n";
source<<"data"<<output<<"[base+(6*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(7*L)<<"], t7-t10);\n";
source<<"data"<<output<<"[base+(6*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(7*L)<<"], t9-t12);\n";
source<<"data"<<output<<"[base+(6*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(7*L)<<"], t8+t11);\n";
source<<"data"<<output<<"[base+(6*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(7*L)<<"], t8-t11);\n";
source<<"data"<<output<<"[base+(6*j+5)*"<<m<<"] = multiplyComplex(w[j*"<<(5*zsize)<<"/"<<(7*L)<<"], t9+t12);\n";
source<<"data"<<output<<"[base+(6*j+6)*"<<m<<"] = multiplyComplex(w[j*"<<(6*zsize)<<"/"<<(7*L)<<"], t7+t10);\n";
}
else if (radix == 5) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 d0 = c1+c4;\n";
source<<"real2 d1 = c2+c3;\n";
source<<"real2 d2 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c1-c4);\n";
source<<"real2 d3 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c2-c3);\n";
source<<"real2 d4 = d0+d1;\n";
source<<"real2 d5 = "<<context.doubleToString(0.25*sqrt(5.0))<<"*(d0-d1);\n";
source<<"real2 d6 = c0-0.25f*d4;\n";
source<<"real2 d7 = d6+d5;\n";
source<<"real2 d8 = d6-d5;\n";
string coeff = context.doubleToString(sin(0.2*M_PI)/sin(0.4*M_PI));
source<<"real2 d9 = sign*(real2) (d2.y+"<<coeff<<"*d3.y, -d2.x-"<<coeff<<"*d3.x);\n";
source<<"real2 d10 = sign*(real2) ("<<coeff<<"*d2.y-d3.y, d3.x-"<<coeff<<"*d2.x);\n";
source<<"data"<<output<<"[base+4*j*"<<m<<"] = c0+d4;\n";
source<<"data"<<output<<"[base+(4*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(5*L)<<"], d7+d9);\n";
source<<"data"<<output<<"[base+(4*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(5*L)<<"], d8+d10);\n";
source<<"data"<<output<<"[base+(4*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(5*L)<<"], d8-d10);\n";
source<<"data"<<output<<"[base+(4*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(5*L)<<"], d7-d9);\n";
}
else if (radix == 4) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 d0 = c0+c2;\n";
source<<"real2 d1 = c0-c2;\n";
source<<"real2 d2 = c1+c3;\n";
source<<"real2 d3 = sign*(real2) (c1.y-c3.y, c3.x-c1.x);\n";
source<<"data"<<output<<"[base+3*j*"<<m<<"] = d0+d2;\n";
source<<"data"<<output<<"[base+(3*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(4*L)<<"], d1+d3);\n";
source<<"data"<<output<<"[base+(3*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(4*L)<<"], d0-d2);\n";
source<<"data"<<output<<"[base+(3*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(4*L)<<"], d1-d3);\n";
}
else if (radix == 3) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 d0 = c1+c2;\n";
source<<"real2 d1 = c0-0.5f*d0;\n";
source<<"real2 d2 = sign*"<<context.doubleToString(sin(M_PI/3.0))<<"*(real2) (c1.y-c2.y, c2.x-c1.x);\n";
source<<"data"<<output<<"[base+2*j*"<<m<<"] = c0+d0;\n";
source<<"data"<<output<<"[base+(2*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(3*L)<<"], d1+d2);\n";
source<<"data"<<output<<"[base+(2*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(3*L)<<"], d1-d2);\n";
}
else if (radix == 2) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"data"<<output<<"[base+j*"<<m<<"] = c0+c1;\n";
source<<"data"<<output<<"[base+(j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(2*L)<<"], c0-c1);\n";
}
source<<"}\n";
m = m*radix;
source<<"barrier(CLK_LOCAL_MEM_FENCE);\n";
source<<"}\n";
++stage;
}
// Factor zsize, generating an appropriate block of code for each factor.
// Create the kernel.
while (L > 1) {
int input = stage%2;
int output = 1-input;
int radix;
if (L%7 == 0)
radix = 7;
else if (L%5 == 0)
radix = 5;
else if (L%4 == 0)
radix = 4;
else if (L%3 == 0)
radix = 3;
else if (L%2 == 0)
radix = 2;
else
throw OpenMMException("Illegal size for FFT: "+context.intToString(zsize));
source<<"{\n";
L = L/radix;
source<<"// Pass "<<(stage+1)<<" (radix "<<radix<<")\n";
if (loopRequired) {
source<<"for (int i = get_local_id(0); i < "<<(L*m)<<"; i += get_local_size(0)) {\n";
source<<"int base = i;\n";
source<<"for (int z = get_local_id(0); z < ZSIZE; z += get_local_size(0))\n";
source<<"out[y*(ZSIZE*XSIZE)+z*XSIZE+x] = data"<<(stage%2)<<"[z];\n";
}
else {
source<<"if (get_local_id(0) < "<<(blocksPerGroup*L*m)<<") {\n";
source<<"int block = get_local_id(0)/"<<(L*m)<<";\n";
source<<"int i = get_local_id(0)-block*"<<(L*m)<<";\n";
source<<"int base = i+block*"<<zsize<<";\n";
}
source<<"int j = i/"<<m<<";\n";
if (radix == 7) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 c5 = data"<<input<<"[base+"<<(5*L*m)<<"];\n";
source<<"real2 c6 = data"<<input<<"[base+"<<(6*L*m)<<"];\n";
source<<"real2 d0 = c1+c6;\n";
source<<"real2 d1 = c1-c6;\n";
source<<"real2 d2 = c2+c5;\n";
source<<"real2 d3 = c2-c5;\n";
source<<"real2 d4 = c4+c3;\n";
source<<"real2 d5 = c4-c3;\n";
source<<"real2 d6 = d2+d0;\n";
source<<"real2 d7 = d5+d3;\n";
source<<"real2 b0 = c0+d6+d4;\n";
source<<"real2 b1 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)+cos(6*M_PI/7))/3-1)<<"*(d6+d4);\n";
source<<"real2 b2 = "<<context.doubleToString((2*cos(2*M_PI/7)-cos(4*M_PI/7)-cos(6*M_PI/7))/3)<<"*(d0-d4);\n";
source<<"real2 b3 = "<<context.doubleToString((cos(2*M_PI/7)-2*cos(4*M_PI/7)+cos(6*M_PI/7))/3)<<"*(d4-d2);\n";
source<<"real2 b4 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)-2*cos(6*M_PI/7))/3)<<"*(d2-d0);\n";
source<<"real2 b5 = -sign*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d7+d1);\n";
source<<"real2 b6 = -sign*"<<context.doubleToString((2*sin(2*M_PI/7)-sin(4*M_PI/7)+sin(6*M_PI/7))/3)<<"*(d1-d5);\n";
source<<"real2 b7 = -sign*"<<context.doubleToString((sin(2*M_PI/7)-2*sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d5-d3);\n";
source<<"real2 b8 = -sign*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)+2*sin(6*M_PI/7))/3)<<"*(d3-d1);\n";
source<<"real2 t0 = b0+b1;\n";
source<<"real2 t1 = b2+b3;\n";
source<<"real2 t2 = b4-b3;\n";
source<<"real2 t3 = -b2-b4;\n";
source<<"real2 t4 = b6+b7;\n";
source<<"real2 t5 = b8-b7;\n";
source<<"real2 t6 = -b8-b6;\n";
source<<"real2 t7 = t0+t1;\n";
source<<"real2 t8 = t0+t2;\n";
source<<"real2 t9 = t0+t3;\n";
source<<"real2 t10 = (real2) (t4.y+b5.y, -(t4.x+b5.x));\n";
source<<"real2 t11 = (real2) (t5.y+b5.y, -(t5.x+b5.x));\n";
source<<"real2 t12 = (real2) (t6.y+b5.y, -(t6.x+b5.x));\n";
source<<"data"<<output<<"[base+6*j*"<<m<<"] = b0;\n";
source<<"data"<<output<<"[base+(6*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(7*L)<<"], t7-t10);\n";
source<<"data"<<output<<"[base+(6*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(7*L)<<"], t9-t12);\n";
source<<"data"<<output<<"[base+(6*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(7*L)<<"], t8+t11);\n";
source<<"data"<<output<<"[base+(6*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(7*L)<<"], t8-t11);\n";
source<<"data"<<output<<"[base+(6*j+5)*"<<m<<"] = multiplyComplex(w[j*"<<(5*zsize)<<"/"<<(7*L)<<"], t9+t12);\n";
source<<"data"<<output<<"[base+(6*j+6)*"<<m<<"] = multiplyComplex(w[j*"<<(6*zsize)<<"/"<<(7*L)<<"], t7+t10);\n";
}
else if (radix == 5) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 d0 = c1+c4;\n";
source<<"real2 d1 = c2+c3;\n";
source<<"real2 d2 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c1-c4);\n";
source<<"real2 d3 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c2-c3);\n";
source<<"real2 d4 = d0+d1;\n";
source<<"real2 d5 = "<<context.doubleToString(0.25*sqrt(5.0))<<"*(d0-d1);\n";
source<<"real2 d6 = c0-0.25f*d4;\n";
source<<"real2 d7 = d6+d5;\n";
source<<"real2 d8 = d6-d5;\n";
string coeff = context.doubleToString(sin(0.2*M_PI)/sin(0.4*M_PI));
source<<"real2 d9 = sign*(real2) (d2.y+"<<coeff<<"*d3.y, -d2.x-"<<coeff<<"*d3.x);\n";
source<<"real2 d10 = sign*(real2) ("<<coeff<<"*d2.y-d3.y, d3.x-"<<coeff<<"*d2.x);\n";
source<<"data"<<output<<"[base+4*j*"<<m<<"] = c0+d4;\n";
source<<"data"<<output<<"[base+(4*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(5*L)<<"], d7+d9);\n";
source<<"data"<<output<<"[base+(4*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(5*L)<<"], d8+d10);\n";
source<<"data"<<output<<"[base+(4*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(5*L)<<"], d8-d10);\n";
source<<"data"<<output<<"[base+(4*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(5*L)<<"], d7-d9);\n";
source<<"if (index < XSIZE*YSIZE)\n";
source<<"out[y*(ZSIZE*XSIZE)+(get_local_id(0)%ZSIZE)*XSIZE+x] = data"<<(stage%2)<<"[get_local_id(0)];\n";
}
else if (radix == 4) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 d0 = c0+c2;\n";
source<<"real2 d1 = c0-c2;\n";
source<<"real2 d2 = c1+c3;\n";
source<<"real2 d3 = sign*(real2) (c1.y-c3.y, c3.x-c1.x);\n";
source<<"data"<<output<<"[base+3*j*"<<m<<"] = d0+d2;\n";
source<<"data"<<output<<"[base+(3*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(4*L)<<"], d1+d3);\n";
source<<"data"<<output<<"[base+(3*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(4*L)<<"], d0-d2);\n";
source<<"data"<<output<<"[base+(3*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(4*L)<<"], d1-d3);\n";
map<string, string> replacements;
replacements["XSIZE"] = context.intToString(xsize);
replacements["YSIZE"] = context.intToString(ysize);
replacements["ZSIZE"] = context.intToString(zsize);
replacements["BLOCKS_PER_GROUP"] = context.intToString(blocksPerGroup);
replacements["M_PI"] = context.doubleToString(M_PI);
replacements["COMPUTE_FFT"] = source.str();
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;
}
else if (radix == 3) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 d0 = c1+c2;\n";
source<<"real2 d1 = c0-0.5f*d0;\n";
source<<"real2 d2 = sign*"<<context.doubleToString(sin(M_PI/3.0))<<"*(real2) (c1.y-c2.y, c2.x-c1.x);\n";
source<<"data"<<output<<"[base+2*j*"<<m<<"] = c0+d0;\n";
source<<"data"<<output<<"[base+(2*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(3*L)<<"], d1+d2);\n";
source<<"data"<<output<<"[base+(2*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(3*L)<<"], d1-d2);\n";
}
else if (radix == 2) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"data"<<output<<"[base+j*"<<m<<"] = c0+c1;\n";
source<<"data"<<output<<"[base+(j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(2*L)<<"], c0-c1);\n";
}
source<<"}\n";
m = m*radix;
source<<"barrier(CLK_LOCAL_MEM_FENCE);\n";
source<<"}\n";
++stage;
}
// Create the kernel.
if (loopRequired) {
source<<"for (int z = get_local_id(0); z < ZSIZE; z += get_local_size(0))\n";
source<<"out[y*(ZSIZE*XSIZE)+z*XSIZE+x] = data"<<(stage%2)<<"[z];\n";
}
else {
source<<"if (index < XSIZE*YSIZE)\n";
source<<"out[y*(ZSIZE*XSIZE)+(get_local_id(0)%ZSIZE)*XSIZE+x] = data"<<(stage%2)<<"[get_local_id(0)];\n";
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);
return kernel;
}
map<string, string> replacements;
replacements["XSIZE"] = context.intToString(xsize);
replacements["YSIZE"] = context.intToString(ysize);
replacements["ZSIZE"] = context.intToString(zsize);
replacements["BLOCKS_PER_GROUP"] = context.intToString(blocksPerGroup);
replacements["M_PI"] = context.doubleToString(M_PI);
replacements["COMPUTE_FFT"] = source.str();
replacements["LOOP_REQUIRED"] = (loopRequired ? "1" : "0");
cl::Program program = context.createProgram(context.replaceStrings(OpenCLKernelSources::fft, replacements));
cl::Kernel kernel(program, "execFFT");
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
......@@ -317,42 +317,55 @@ 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);
cl::Program interactingBlocksProgram = context.createProgram(file, defines);
findBlockBoundsKernel = cl::Kernel(interactingBlocksProgram, "findBlockBounds");
findBlockBoundsKernel.setArg<cl_int>(0, context.getNumAtoms());
findBlockBoundsKernel.setArg<cl::Buffer>(3, context.getPosq().getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(4, blockCenter->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(5, blockBoundingBox->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(6, rebuildNeighborList->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(7, sortedBlocks->getDeviceBuffer());
sortBoxDataKernel = cl::Kernel(interactingBlocksProgram, "sortBoxData");
sortBoxDataKernel.setArg<cl::Buffer>(0, sortedBlocks->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(1, blockCenter->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(2, blockBoundingBox->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(3, sortedBlockCenter->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(4, sortedBlockBoundingBox->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(5, context.getPosq().getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(6, oldPositions->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(7, interactionCount->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(8, rebuildNeighborList->getDeviceBuffer());
findInteractingBlocksKernel = cl::Kernel(interactingBlocksProgram, "findBlocksWithInteractions");
findInteractingBlocksKernel.setArg<cl::Buffer>(2, interactionCount->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(3, interactingTiles->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(4, interactingAtoms->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(5, context.getPosq().getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl_uint>(6, interactingTiles->getSize());
findInteractingBlocksKernel.setArg<cl_uint>(7, startBlockIndex);
findInteractingBlocksKernel.setArg<cl_uint>(8, numBlocks);
findInteractingBlocksKernel.setArg<cl::Buffer>(9, sortedBlocks->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(10, sortedBlockCenter->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(11, sortedBlockBoundingBox->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(12, exclusionIndices->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(13, exclusionRowIndices->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(14, oldPositions->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(15, rebuildNeighborList->getDeviceBuffer());
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());
findBlockBoundsKernel.setArg<cl::Buffer>(3, context.getPosq().getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(4, blockCenter->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(5, blockBoundingBox->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(6, rebuildNeighborList->getDeviceBuffer());
findBlockBoundsKernel.setArg<cl::Buffer>(7, sortedBlocks->getDeviceBuffer());
sortBoxDataKernel = cl::Kernel(interactingBlocksProgram, "sortBoxData");
sortBoxDataKernel.setArg<cl::Buffer>(0, sortedBlocks->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(1, blockCenter->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(2, blockBoundingBox->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(3, sortedBlockCenter->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(4, sortedBlockBoundingBox->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(5, context.getPosq().getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(6, oldPositions->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(7, interactionCount->getDeviceBuffer());
sortBoxDataKernel.setArg<cl::Buffer>(8, rebuildNeighborList->getDeviceBuffer());
findInteractingBlocksKernel = cl::Kernel(interactingBlocksProgram, "findBlocksWithInteractions");
findInteractingBlocksKernel.setArg<cl::Buffer>(2, interactionCount->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(3, interactingTiles->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(4, interactingAtoms->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(5, context.getPosq().getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl_uint>(6, interactingTiles->getSize());
findInteractingBlocksKernel.setArg<cl_uint>(7, startBlockIndex);
findInteractingBlocksKernel.setArg<cl_uint>(8, numBlocks);
findInteractingBlocksKernel.setArg<cl::Buffer>(9, sortedBlocks->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(10, sortedBlockCenter->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(11, sortedBlockBoundingBox->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(12, exclusionIndices->getDeviceBuffer());
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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