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Commit b494be1a authored by peastman's avatar peastman
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Fixed error using DrudeForce with multiple GPUs

parent 76780eef
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Showing with 24 additions and 36 deletions
plugins/drude/platforms/cuda/src/CudaDrudeKernels.cpp
View file @ b494be1a
......@@ -102,10 +102,9 @@ private:
void CudaCalcDrudeForceKernel::initialize(const System& system, const DrudeForce& force) {
cu.setAsCurrent();
int numContexts = cu.getPlatformData().contexts.size();
int startParticleIndex = cu.getContextIndex()*force.getNumParticles()/numContexts;
int endParticleIndex = (cu.getContextIndex()+1)*force.getNumParticles()/numContexts;
int numParticles = endParticleIndex-startParticleIndex;
if (cu.getContextIndex() != 0)
return; // This is run entirely on one device
int numParticles = force.getNumParticles();
if (numParticles > 0) {
// Create the harmonic interaction .
......@@ -114,7 +113,7 @@ void CudaCalcDrudeForceKernel::initialize(const System& system, const DrudeForce
vector<float4> paramVector(numParticles);
for (int i = 0; i < numParticles; i++) {
double charge, polarizability, aniso12, aniso34;
force.getParticleParameters(startParticleIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], atoms[i][4], charge, polarizability, aniso12, aniso34);
force.getParticleParameters(i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], atoms[i][4], charge, polarizability, aniso12, aniso34);
double a1 = (atoms[i][2] == -1 ? 1 : aniso12);
double a2 = (atoms[i][3] == -1 || atoms[i][4] == -1 ? 1 : aniso34);
double a3 = 3-a1-a2;
......@@ -137,9 +136,7 @@ void CudaCalcDrudeForceKernel::initialize(const System& system, const DrudeForce
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(particleParams.getDevicePointer(), "float4");
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaDrudeKernelSources::drudeParticleForce, replacements), force.getForceGroup());
}
int startPairIndex = cu.getContextIndex()*force.getNumScreenedPairs()/numContexts;
int endPairIndex = (cu.getContextIndex()+1)*force.getNumScreenedPairs()/numContexts;
int numPairs = endPairIndex-startPairIndex;
int numPairs = force.getNumScreenedPairs();
if (numPairs > 0) {
// Create the screened interaction between dipole pairs.
......@@ -149,7 +146,7 @@ void CudaCalcDrudeForceKernel::initialize(const System& system, const DrudeForce
for (int i = 0; i < numPairs; i++) {
int drude1, drude2;
double thole;
force.getScreenedPairParameters(startPairIndex+i, drude1, drude2, thole);
force.getScreenedPairParameters(i, drude1, drude2, thole);
int p2, p3, p4;
double charge1, charge2, polarizability1, polarizability2, aniso12, aniso34;
force.getParticleParameters(drude1, atoms[i][0], atoms[i][1], p2, p3, p4, charge1, polarizability1, aniso12, aniso34);
......@@ -171,13 +168,12 @@ double CudaCalcDrudeForceKernel::execute(ContextImpl& context, bool includeForce
}
void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, const DrudeForce& force) {
int numContexts = cu.getPlatformData().contexts.size();
if (cu.getContextIndex() != 0)
return; // This is run entirely on one device
// Set the particle parameters.
int startParticleIndex = cu.getContextIndex()*force.getNumParticles()/numContexts;
int endParticleIndex = (cu.getContextIndex()+1)*force.getNumParticles()/numContexts;
int numParticles = endParticleIndex-startParticleIndex;
int numParticles = force.getNumParticles();
if (numParticles > 0) {
if (!particleParams.isInitialized() || numParticles != particleParams.getSize())
throw OpenMMException("updateParametersInContext: The number of Drude particles has changed");
......@@ -185,7 +181,7 @@ void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, con
for (int i = 0; i < numParticles; i++) {
int p, p1, p2, p3, p4;
double charge, polarizability, aniso12, aniso34;
force.getParticleParameters(startParticleIndex+i, p, p1, p2, p3, p4, charge, polarizability, aniso12, aniso34);
force.getParticleParameters(i, p, p1, p2, p3, p4, charge, polarizability, aniso12, aniso34);
double a1 = (p2 == -1 ? 1 : aniso12);
double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34);
double a3 = 3-a1-a2;
......@@ -203,9 +199,7 @@ void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, con
// Set the pair parameters.
int startPairIndex = cu.getContextIndex()*force.getNumScreenedPairs()/numContexts;
int endPairIndex = (cu.getContextIndex()+1)*force.getNumScreenedPairs()/numContexts;
int numPairs = endPairIndex-startPairIndex;
int numPairs = force.getNumScreenedPairs();
if (numPairs > 0) {
if (!pairParams.isInitialized() || numPairs != pairParams.getSize())
throw OpenMMException("updateParametersInContext: The number of screened pairs has changed");
......@@ -213,7 +207,7 @@ void CudaCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, con
for (int i = 0; i < numPairs; i++) {
int drude1, drude2;
double thole;
force.getScreenedPairParameters(startPairIndex+i, drude1, drude2, thole);
force.getScreenedPairParameters(i, drude1, drude2, thole);
int p, p1, p2, p3, p4;
double charge1, charge2, polarizability1, polarizability2, aniso12, aniso34;
force.getParticleParameters(drude1, p, p1, p2, p3, p4, charge1, polarizability1, aniso12, aniso34);
......
plugins/drude/platforms/opencl/src/OpenCLDrudeKernels.cpp
View file @ b494be1a
......@@ -108,10 +108,9 @@ private:
};
void OpenCLCalcDrudeForceKernel::initialize(const System& system, const DrudeForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startParticleIndex = cl.getContextIndex()*force.getNumParticles()/numContexts;
int endParticleIndex = (cl.getContextIndex()+1)*force.getNumParticles()/numContexts;
int numParticles = endParticleIndex-startParticleIndex;
if (cl.getContextIndex() != 0)
return; // This is run entirely on one device
int numParticles = force.getNumParticles();
if (numParticles > 0) {
// Create the harmonic interaction .
......@@ -120,7 +119,7 @@ void OpenCLCalcDrudeForceKernel::initialize(const System& system, const DrudeFor
vector<mm_float4> paramVector(numParticles);
for (int i = 0; i < numParticles; i++) {
double charge, polarizability, aniso12, aniso34;
force.getParticleParameters(startParticleIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], atoms[i][4], charge, polarizability, aniso12, aniso34);
force.getParticleParameters(i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], atoms[i][4], charge, polarizability, aniso12, aniso34);
double a1 = (atoms[i][2] == -1 ? 1 : aniso12);
double a2 = (atoms[i][3] == -1 || atoms[i][4] == -1 ? 1 : aniso34);
double a3 = 3-a1-a2;
......@@ -143,9 +142,7 @@ void OpenCLCalcDrudeForceKernel::initialize(const System& system, const DrudeFor
replacements["PARAMS"] = cl.getBondedUtilities().addArgument(particleParams.getDeviceBuffer(), "float4");
cl.getBondedUtilities().addInteraction(atoms, cl.replaceStrings(OpenCLDrudeKernelSources::drudeParticleForce, replacements), force.getForceGroup());
}
int startPairIndex = cl.getContextIndex()*force.getNumScreenedPairs()/numContexts;
int endPairIndex = (cl.getContextIndex()+1)*force.getNumScreenedPairs()/numContexts;
int numPairs = endPairIndex-startPairIndex;
int numPairs = force.getNumScreenedPairs();
if (numPairs > 0) {
// Create the screened interaction between dipole pairs.
......@@ -155,7 +152,7 @@ void OpenCLCalcDrudeForceKernel::initialize(const System& system, const DrudeFor
for (int i = 0; i < numPairs; i++) {
int drude1, drude2;
double thole;
force.getScreenedPairParameters(startPairIndex+i, drude1, drude2, thole);
force.getScreenedPairParameters(i, drude1, drude2, thole);
int p2, p3, p4;
double charge1, charge2, polarizability1, polarizability2, aniso12, aniso34;
force.getParticleParameters(drude1, atoms[i][0], atoms[i][1], p2, p3, p4, charge1, polarizability1, aniso12, aniso34);
......@@ -177,13 +174,12 @@ double OpenCLCalcDrudeForceKernel::execute(ContextImpl& context, bool includeFor
}
void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, const DrudeForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
if (cl.getContextIndex() != 0)
return; // This is run entirely on one device
// Set the particle parameters.
int startParticleIndex = cl.getContextIndex()*force.getNumParticles()/numContexts;
int endParticleIndex = (cl.getContextIndex()+1)*force.getNumParticles()/numContexts;
int numParticles = endParticleIndex-startParticleIndex;
int numParticles = force.getNumParticles();
if (numParticles > 0) {
if (!particleParams.isInitialized() || numParticles != particleParams.getSize())
throw OpenMMException("updateParametersInContext: The number of Drude particles has changed");
......@@ -191,7 +187,7 @@ void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, c
for (int i = 0; i < numParticles; i++) {
int p, p1, p2, p3, p4;
double charge, polarizability, aniso12, aniso34;
force.getParticleParameters(startParticleIndex+i, p, p1, p2, p3, p4, charge, polarizability, aniso12, aniso34);
force.getParticleParameters(i, p, p1, p2, p3, p4, charge, polarizability, aniso12, aniso34);
double a1 = (p2 == -1 ? 1 : aniso12);
double a2 = (p3 == -1 || p4 == -1 ? 1 : aniso34);
double a3 = 3-a1-a2;
......@@ -209,9 +205,7 @@ void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, c
// Set the pair parameters.
int startPairIndex = cl.getContextIndex()*force.getNumScreenedPairs()/numContexts;
int endPairIndex = (cl.getContextIndex()+1)*force.getNumScreenedPairs()/numContexts;
int numPairs = endPairIndex-startPairIndex;
int numPairs = force.getNumScreenedPairs();
if (numPairs > 0) {
if (!pairParams.isInitialized() || numPairs != pairParams.getSize())
throw OpenMMException("updateParametersInContext: The number of screened pairs has changed");
......@@ -219,7 +213,7 @@ void OpenCLCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context, c
for (int i = 0; i < numPairs; i++) {
int drude1, drude2;
double thole;
force.getScreenedPairParameters(startPairIndex+i, drude1, drude2, thole);
force.getScreenedPairParameters(i, drude1, drude2, thole);
int p, p1, p2, p3, p4;
double charge1, charge2, polarizability1, polarizability2, aniso12, aniso34;
force.getParticleParameters(drude1, p, p1, p2, p3, p4, charge1, polarizability1, aniso12, aniso34);
......
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