Optimizations to updateParametersInContext() for CUDA

platforms/cuda/include/CudaContext.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2017 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -494,6 +494,10 @@ public:
     CudaNonbondedUtilities& getNonbondedUtilities() {
         return *nonbonded;
     }
+    /**
+     * Set the particle charges.  These are packed into the fourth element of the posq array.
+     */
+    void setCharges(const std::vector<double>& charges);
     /**
      * Get the thread used by this context for executing parallel computations.
      */
@@ -577,6 +581,12 @@ public:
      * and order to be revalidated.
      */
     void invalidateMolecules();
+    /**
+     * Mark that the current molecule definitions from one particular force (and hence the atom order)
+     * may be invalid.  This should be called whenever force field parameters change.  It will cause the
+     * definitions and order to be revalidated.
+     */
+    bool invalidateMolecules(CudaForceInfo* force);
 private:
     /**
      * Compute a sorted list of device indices in decreasing order of desirability
@@ -626,6 +636,7 @@ private:
     CUfunction clearFourBuffersKernel;
     CUfunction clearFiveBuffersKernel;
     CUfunction clearSixBuffersKernel;
+    CUfunction setChargesKernel;
     std::vector<CudaForceInfo*> forces;
     std::vector<Molecule> molecules;
     std::vector<MoleculeGroup> moleculeGroups;
@@ -638,6 +649,7 @@ private:
     CudaArray* energyBuffer;
     CudaArray* energyParamDerivBuffer;
     CudaArray* atomIndexDevice;
+    CudaArray* chargeBuffer;
     std::vector<std::string> energyParamDerivNames;
     std::map<std::string, double> energyParamDerivWorkspace;
     std::vector<int> atomIndex;

platforms/cuda/include/CudaKernels.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2017 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -292,9 +292,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force);
 private:
+    class ForceInfo;
     int numBonds;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaArray* params;
 };
@@ -332,9 +334,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomBondForce& force);
 private:
+    class ForceInfo;
     int numBonds;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaParameterSet* params;
     CudaArray* globals;
@@ -375,9 +379,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force);
 private:
+    class ForceInfo;
     int numAngles;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaArray* params;
 };
@@ -415,9 +421,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomAngleForce& force);
 private:
+    class ForceInfo;
     int numAngles;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaParameterSet* params;
     CudaArray* globals;
@@ -458,9 +466,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force);
 private:
+    class ForceInfo;
     int numTorsions;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaArray* params;
 };
@@ -498,9 +508,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const RBTorsionForce& force);
 private:
+    class ForceInfo;
     int numTorsions;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaArray* params1;
     CudaArray* params2;
@@ -539,9 +551,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CMAPTorsionForce& force);
 private:
+    class ForceInfo;
     int numTorsions;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     std::vector<int2> mapPositionsVec;
     CudaArray* coefficients;
@@ -582,9 +596,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force);
 private:
+    class ForceInfo;
     int numTorsions;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaParameterSet* params;
     CudaArray* globals;
@@ -647,12 +663,14 @@ private:
         const char* getMaxValue() const {return "make_int2(2147483647, 2147483647)";}
         const char* getSortKey() const {return "value.y";}
     };
+    class ForceInfo;
     class PmeIO;
     class PmePreComputation;
     class PmePostComputation;
     class SyncStreamPreComputation;
     class SyncStreamPostComputation;
     CudaContext& cu;
+    ForceInfo* info;
     bool hasInitializedFFT;
     CudaArray* sigmaEpsilon;
     CudaArray* exceptionParams;
@@ -724,8 +742,10 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomNonbondedForce& force);
 private:
+    class ForceInfo;
     void initInteractionGroups(const CustomNonbondedForce& force, const std::string& interactionSource, const std::vector<std::string>& tableTypes);
     CudaContext& cu;
+    ForceInfo* info;
     CudaParameterSet* params;
     CudaArray* globals;
     CudaArray* interactionGroupData;
@@ -775,10 +795,12 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const GBSAOBCForce& force);
 private:
+    class ForceInfo;
     double prefactor, surfaceAreaFactor, cutoff;
     bool hasCreatedKernels;
     int maxTiles;
     CudaContext& cu;
+    ForceInfo* info;
     CudaArray* params;
     CudaArray* bornSum;
     CudaArray* bornRadii;
@@ -825,10 +847,12 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomGBForce& force);
 private:
+    class ForceInfo;
     double cutoff;
     bool hasInitializedKernels, needParameterGradient, needEnergyParamDerivs;
     int maxTiles, numComputedValues;
     CudaContext& cu;
+    ForceInfo* info;
     CudaParameterSet* params;
     CudaParameterSet* computedValues;
     CudaParameterSet* energyDerivs;
@@ -882,9 +906,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomExternalForce& force);
 private:
+    class ForceInfo;
     int numParticles;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     const System& system;
     CudaParameterSet* params;
     CudaArray* globals;
@@ -926,9 +952,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const CustomHbondForce& force);
 private:
+    class ForceInfo;
     int numDonors, numAcceptors;
     bool hasInitializedKernel;
     CudaContext& cu;
+    ForceInfo* info;
     CudaParameterSet* donorParams;
     CudaParameterSet* acceptorParams;
     CudaArray* globals;
@@ -978,9 +1006,11 @@ public:
     void copyParametersToContext(ContextImpl& context, const CustomCentroidBondForce& force);
 
 private:
+    class ForceInfo;
     int numGroups, numBonds;
     bool needEnergyParamDerivs;
     CudaContext& cu;
+    ForceInfo* info;
     CudaParameterSet* params;
     CudaArray* globals;
     CudaArray* groupParticles;
@@ -1031,8 +1061,10 @@ public:
     void copyParametersToContext(ContextImpl& context, const CustomCompoundBondForce& force);
 
 private:
+    class ForceInfo;
     int numBonds;
     CudaContext& cu;
+    ForceInfo* info;
     CudaParameterSet* params;
     CudaArray* globals;
     std::vector<std::string> globalParamNames;
@@ -1077,7 +1109,9 @@ public:
     void copyParametersToContext(ContextImpl& context, const CustomManyParticleForce& force);
 
 private:
+    class ForceInfo;
     CudaContext& cu;
+    ForceInfo* info;
     bool hasInitializedKernel;
     NonbondedMethod nonbondedMethod;
     int maxNeighborPairs, forceWorkgroupSize, findNeighborsWorkgroupSize;
@@ -1139,9 +1173,11 @@ public:
      */
     void copyParametersToContext(ContextImpl& context, const GayBerneForce& force);
 private:
+    class ForceInfo;
     class ReorderListener;
     void sortAtoms();
     CudaContext& cu;
+    ForceInfo* info;
     bool hasInitializedKernels;
     int numRealParticles, numExceptions, maxNeighborBlocks;
     GayBerneForce::NonbondedMethod nonbondedMethod;

platforms/cuda/src/CudaContext.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2017 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -108,7 +108,8 @@ static int executeInWindows(const string &command) {
 CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlockingSync, const string& precision, const string& compiler,
         const string& tempDir, const std::string& hostCompiler, CudaPlatform::PlatformData& platformData) : system(system), currentStream(0),
         time(0.0), platformData(platformData), stepCount(0), computeForceCount(0), stepsSinceReorder(99999), contextIsValid(false), atomsWereReordered(false), hasCompilerKernel(false), isNvccAvailable(false),
-        pinnedBuffer(NULL), posq(NULL), posqCorrection(NULL), velm(NULL), force(NULL), energyBuffer(NULL), energyParamDerivBuffer(NULL), atomIndexDevice(NULL), integration(NULL), expression(NULL), bonded(NULL), nonbonded(NULL), thread(NULL) {
+        pinnedBuffer(NULL), posq(NULL), posqCorrection(NULL), velm(NULL), force(NULL), energyBuffer(NULL), energyParamDerivBuffer(NULL), atomIndexDevice(NULL), chargeBuffer(NULL),
+        integration(NULL), expression(NULL), bonded(NULL), nonbonded(NULL), thread(NULL) {
     // Determine what compiler to use.
     
     this->compiler = "\""+compiler+"\"";
@@ -291,6 +292,7 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking
     clearFourBuffersKernel = getKernel(utilities, "clearFourBuffers");
     clearFiveBuffersKernel = getKernel(utilities, "clearFiveBuffers");
     clearSixBuffersKernel = getKernel(utilities, "clearSixBuffers");
+    setChargesKernel = getKernel(utilities, "setCharges");
 
     // Set defines based on the requested precision.
 
@@ -407,6 +409,8 @@ CudaContext::~CudaContext() {
         delete energyParamDerivBuffer;
     if (atomIndexDevice != NULL)
         delete atomIndexDevice;
+    if (chargeBuffer != NULL)
+        delete chargeBuffer;
     if (integration != NULL)
         delete integration;
     if (expression != NULL)
@@ -860,6 +864,25 @@ void CudaContext::clearAutoclearBuffers() {
     }
 }
 
+void CudaContext::setCharges(const vector<double>& charges) {
+    if (chargeBuffer == NULL)
+        chargeBuffer = new CudaArray(*this, numAtoms, useDoublePrecision ? sizeof(double) : sizeof(float), "chargeBuffer");
+    if (getUseDoublePrecision()) {
+        double* c = (double*) getPinnedBuffer();
+        for (int i = 0; i < charges.size(); i++)
+            c[i] = charges[i];
+        chargeBuffer->upload(c);
+    }
+    else {
+        float* c = (float*) getPinnedBuffer();
+        for (int i = 0; i < charges.size(); i++)
+            c[i] = (float) charges[i];
+        chargeBuffer->upload(c);
+    }
+    void* args[] = {&chargeBuffer->getDevicePointer(), &posq->getDevicePointer(), &atomIndexDevice->getDevicePointer(), &numAtoms};
+    executeKernel(setChargesKernel, args, numAtoms);
+}
+
 /**
  * This class ensures that atom reordering doesn't break virtual sites.
  */
@@ -1058,9 +1081,19 @@ void CudaContext::findMoleculeGroups() {
 }
 
 void CudaContext::invalidateMolecules() {
-    if (numAtoms == 0 || nonbonded == NULL || !nonbonded->getUseCutoff())
+    for (int i = 0; i < forces.size(); i++)
+        if (invalidateMolecules(forces[i]))
             return;
+}
+
+bool CudaContext::invalidateMolecules(CudaForceInfo* force) {
+    if (numAtoms == 0 || nonbonded == NULL || !nonbonded->getUseCutoff())
+        return false;
     bool valid = true;
+    int forceIndex = -1;
+    for (int i = 0; i < forces.size(); i++)
+        if (forces[i] == force)
+            forceIndex = i;
     for (int group = 0; valid && group < (int) moleculeGroups.size(); group++) {
         MoleculeGroup& mol = moleculeGroups[group];
         vector<int>& instances = mol.instances;
@@ -1075,22 +1108,21 @@ void CudaContext::invalidateMolecules() {
             Molecule& m2 = molecules[instances[j]];
             int offset2 = offsets[j];
             for (int i = 0; i < (int) atoms.size() && valid; i++) {
-                for (int k = 0; k < (int) forces.size(); k++)
-                    if (!forces[k]->areParticlesIdentical(atoms[i]+offset1, atoms[i]+offset2))
+                if (!force->areParticlesIdentical(atoms[i]+offset1, atoms[i]+offset2))
                     valid = false;
             }
 
             // See if the force groups are identical.
 
-            for (int i = 0; i < (int) forces.size() && valid; i++) {
-                for (int k = 0; k < (int) m1.groups[i].size() && valid; k++)
-                    if (!forces[i]->areGroupsIdentical(m1.groups[i][k], m2.groups[i][k]))
+            if (valid && forceIndex > -1) {
+                for (int k = 0; k < (int) m1.groups[forceIndex].size() && valid; k++)
+                    if (!force->areGroupsIdentical(m1.groups[forceIndex][k], m2.groups[forceIndex][k]))
                         valid = false;
             }
         }
     }
     if (valid)
-        return;
+        return false;
 
     // The list of which molecules are identical is no longer valid.  We need to restore the
     // atoms to their original order, rebuild the list of identical molecules, and sort them
@@ -1158,6 +1190,7 @@ void CudaContext::invalidateMolecules() {
     for (int i = 0; i < (int) reorderListeners.size(); i++)
         reorderListeners[i]->execute();
     reorderAtoms();
+    return true;
 }
 
 void CudaContext::reorderAtoms() {

platforms/cuda/src/CudaKernels.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2017 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -502,9 +502,9 @@ void CudaVirtualSitesKernel::computePositions(ContextImpl& context) {
     cu.getIntegrationUtilities().computeVirtualSites();
 }
 
-class CudaHarmonicBondForceInfo : public CudaForceInfo {
+class CudaCalcHarmonicBondForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaHarmonicBondForceInfo(const HarmonicBondForce& force) : force(force) {
+    ForceInfo(const HarmonicBondForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumBonds();
@@ -556,7 +556,8 @@ void CudaCalcHarmonicBondForceKernel::initialize(const System& system, const Har
     replacements["COMPUTE_FORCE"] = CudaKernelSources::harmonicBondForce;
     replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float2");
     cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::bondForce, replacements), force.getForceGroup());
-    cu.addForce(new CudaHarmonicBondForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -589,9 +590,9 @@ void CudaCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& conte
     cu.invalidateMolecules();
 }
 
-class CudaCustomBondForceInfo : public CudaForceInfo {
+class CudaCalcCustomBondForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomBondForceInfo(const CustomBondForce& force) : force(force) {
+    ForceInfo(const CustomBondForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumBonds();
@@ -645,7 +646,8 @@ void CudaCalcCustomBondForceKernel::initialize(const System& system, const Custo
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomBondForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record information for the expressions.
 
@@ -743,9 +745,9 @@ void CudaCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& context
     cu.invalidateMolecules();
 }
 
-class CudaHarmonicAngleForceInfo : public CudaForceInfo {
+class CudaCalcHarmonicAngleForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaHarmonicAngleForceInfo(const HarmonicAngleForce& force) : force(force) {
+    ForceInfo(const HarmonicAngleForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumAngles();
@@ -799,7 +801,8 @@ void CudaCalcHarmonicAngleForceKernel::initialize(const System& system, const Ha
     replacements["COMPUTE_FORCE"] = CudaKernelSources::harmonicAngleForce;
     replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float2");
     cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::angleForce, replacements), force.getForceGroup());
-    cu.addForce(new CudaHarmonicAngleForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -832,9 +835,9 @@ void CudaCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& cont
     cu.invalidateMolecules();
 }
 
-class CudaCustomAngleForceInfo : public CudaForceInfo {
+class CudaCalcCustomAngleForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomAngleForceInfo(const CustomAngleForce& force) : force(force) {
+    ForceInfo(const CustomAngleForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumAngles();
@@ -889,7 +892,8 @@ void CudaCalcCustomAngleForceKernel::initialize(const System& system, const Cust
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomAngleForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record information for the expressions.
 
@@ -987,9 +991,9 @@ void CudaCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& contex
     cu.invalidateMolecules();
 }
 
-class CudaPeriodicTorsionForceInfo : public CudaForceInfo {
+class CudaCalcPeriodicTorsionForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaPeriodicTorsionForceInfo(const PeriodicTorsionForce& force) : force(force) {
+    ForceInfo(const PeriodicTorsionForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumTorsions();
@@ -1044,7 +1048,8 @@ void CudaCalcPeriodicTorsionForceKernel::initialize(const System& system, const
     replacements["COMPUTE_FORCE"] = CudaKernelSources::periodicTorsionForce;
     replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float4");
     cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::torsionForce, replacements), force.getForceGroup());
-    cu.addForce(new CudaPeriodicTorsionForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -1077,9 +1082,9 @@ void CudaCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl& co
     cu.invalidateMolecules();
 }
 
-class CudaRBTorsionForceInfo : public CudaForceInfo {
+class CudaCalcRBTorsionForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaRBTorsionForceInfo(const RBTorsionForce& force) : force(force) {
+    ForceInfo(const RBTorsionForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumTorsions();
@@ -1141,7 +1146,8 @@ void CudaCalcRBTorsionForceKernel::initialize(const System& system, const RBTors
     replacements["PARAMS1"] = cu.getBondedUtilities().addArgument(params1->getDevicePointer(), "float4");
     replacements["PARAMS2"] = cu.getBondedUtilities().addArgument(params2->getDevicePointer(), "float2");
     cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::torsionForce, replacements), force.getForceGroup());
-    cu.addForce(new CudaRBTorsionForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -1177,9 +1183,9 @@ void CudaCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& context,
     cu.invalidateMolecules();
 }
 
-class CudaCMAPTorsionForceInfo : public CudaForceInfo {
+class CudaCalcCMAPTorsionForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCMAPTorsionForceInfo(const CMAPTorsionForce& force) : force(force) {
+    ForceInfo(const CMAPTorsionForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumTorsions();
@@ -1259,7 +1265,8 @@ void CudaCalcCMAPTorsionForceKernel::initialize(const System& system, const CMAP
     replacements["MAP_POS"] = cu.getBondedUtilities().addArgument(mapPositions->getDevicePointer(), "int2");
     replacements["MAPS"] = cu.getBondedUtilities().addArgument(torsionMaps->getDevicePointer(), "int");
     cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::cmapTorsionForce, replacements), force.getForceGroup());
-    cu.addForce(new CudaCMAPTorsionForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcCMAPTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -1309,9 +1316,9 @@ void CudaCalcCMAPTorsionForceKernel::copyParametersToContext(ContextImpl& contex
     torsionMaps->upload(torsionMapsVec);
 }
 
-class CudaCustomTorsionForceInfo : public CudaForceInfo {
+class CudaCalcCustomTorsionForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomTorsionForceInfo(const CustomTorsionForce& force) : force(force) {
+    ForceInfo(const CustomTorsionForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumTorsions();
@@ -1366,7 +1373,8 @@ void CudaCalcCustomTorsionForceKernel::initialize(const System& system, const Cu
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomTorsionForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record information for the expressions.
 
@@ -1464,9 +1472,9 @@ void CudaCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& cont
     cu.invalidateMolecules();
 }
 
-class CudaNonbondedForceInfo : public CudaForceInfo {
+class CudaCalcNonbondedForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaNonbondedForceInfo(const NonbondedForce& force) : force(force) {
+    ForceInfo(const NonbondedForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         double charge1, charge2, sigma1, sigma2, epsilon1, epsilon2;
@@ -1946,7 +1954,8 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
         replacements["PARAMS"] = cu.getBondedUtilities().addArgument(exceptionParams->getDevicePointer(), "float4");
         cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::nonbondedExceptions, replacements), force.getForceGroup());
     }
-    cu.addForce(new CudaNonbondedForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
@@ -2087,25 +2096,18 @@ void CudaCalcNonbondedForceKernel::copyParametersToContext(ContextImpl& context,
     
     // Record the per-particle parameters.
     
-    CudaArray& posq = cu.getPosq();
-    posq.download(cu.getPinnedBuffer());
-    float4* posqf = (float4*) cu.getPinnedBuffer();
-    double4* posqd = (double4*) cu.getPinnedBuffer();
+    vector<double> chargeVector(cu.getNumAtoms());
     vector<float2> sigmaEpsilonVector(cu.getPaddedNumAtoms(), make_float2(0, 0));
     double sumSquaredCharges = 0.0;
     const vector<int>& order = cu.getAtomIndex();
     for (int i = 0; i < force.getNumParticles(); i++) {
-        int index = order[i];
         double charge, sigma, epsilon;
-        force.getParticleParameters(index, charge, sigma, epsilon);
-        if (cu.getUseDoublePrecision())
-            posqd[i].w = charge;
-        else
-            posqf[i].w = (float) charge;
-        sigmaEpsilonVector[index] = make_float2((float) (0.5*sigma), (float) (2.0*sqrt(epsilon)));
+        force.getParticleParameters(i, charge, sigma, epsilon);
+        chargeVector[i] = charge;
+        sigmaEpsilonVector[i] = make_float2((float) (0.5*sigma), (float) (2.0*sqrt(epsilon)));
         sumSquaredCharges += charge*charge;
     }
-    posq.upload(cu.getPinnedBuffer());
+    cu.setCharges(chargeVector);
     sigmaEpsilon->upload(sigmaEpsilonVector);
     
     // Record the exceptions.
@@ -2143,9 +2145,9 @@ void CudaCalcNonbondedForceKernel::getPMEParameters(double& alpha, int& nx, int&
     }
 }
 
-class CudaCustomNonbondedForceInfo : public CudaForceInfo {
+class CudaCalcCustomNonbondedForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomNonbondedForceInfo(const CustomNonbondedForce& force) : force(force) {
+    ForceInfo(const CustomNonbondedForce& force) : force(force) {
         if (force.getNumInteractionGroups() > 0) {
             groupsForParticle.resize(force.getNumParticles());
             for (int i = 0; i < force.getNumInteractionGroups(); i++) {
@@ -2324,7 +2326,8 @@ void CudaCalcCustomNonbondedForceKernel::initialize(const System& system, const
             cu.getNonbondedUtilities().addArgument(CudaNonbondedUtilities::ParameterInfo(prefix+"globals", "float", 1, sizeof(float), globals->getDevicePointer()));
         }
     }
-    cu.addForce(new CudaCustomNonbondedForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
     
     // Record information for the long range correction.
     
@@ -2660,9 +2663,9 @@ void CudaCalcCustomNonbondedForceKernel::copyParametersToContext(ContextImpl& co
     cu.invalidateMolecules();
 }
 
-class CudaGBSAOBCForceInfo : public CudaForceInfo {
+class CudaCalcGBSAOBCForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaGBSAOBCForceInfo(const GBSAOBCForce& force) : force(force) {
+    ForceInfo(const GBSAOBCForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         double charge1, charge2, radius1, radius2, scale1, scale2;
@@ -2733,7 +2736,8 @@ void CudaCalcGBSAOBCForceKernel::initialize(const System& system, const GBSAOBCF
     nb.addInteraction(useCutoff, usePeriodic, false, cutoff, vector<vector<int> >(), source, force.getForceGroup());
     nb.addParameter(CudaNonbondedUtilities::ParameterInfo("obcParams", "float", 2, sizeof(float2), params->getDevicePointer()));
     nb.addParameter(CudaNonbondedUtilities::ParameterInfo("bornForce", "long long", 1, sizeof(long long), bornForce->getDevicePointer()));
-    cu.addForce(new CudaGBSAOBCForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 }
 
 double CudaCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -2846,23 +2850,17 @@ void CudaCalcGBSAOBCForceKernel::copyParametersToContext(ContextImpl& context, c
     
     // Record the per-particle parameters.
     
-    CudaArray& posq = cu.getPosq();
-    float4* posqf = (float4*) cu.getPinnedBuffer();
-    double4* posqd = (double4*) cu.getPinnedBuffer();
-    posq.download(cu.getPinnedBuffer());
+    vector<double> chargeVector(cu.getNumAtoms());
     vector<float2> paramsVector(cu.getPaddedNumAtoms(), make_float2(1, 1));
     const double dielectricOffset = 0.009;
     for (int i = 0; i < numParticles; i++) {
         double charge, radius, scalingFactor;
         force.getParticleParameters(i, charge, radius, scalingFactor);
+        chargeVector[i] = charge;
         radius -= dielectricOffset;
         paramsVector[i] = make_float2((float) radius, (float) (scalingFactor*radius));
-        if (cu.getUseDoublePrecision())
-            posqd[i].w = charge;
-        else
-            posqf[i].w = (float) charge;
     }
-    posq.upload(cu.getPinnedBuffer());
+    cu.setCharges(chargeVector);
     params->upload(paramsVector);
     
     // Mark that the current reordering may be invalid.
@@ -2870,9 +2868,9 @@ void CudaCalcGBSAOBCForceKernel::copyParametersToContext(ContextImpl& context, c
     cu.invalidateMolecules();
 }
 
-class CudaCustomGBForceInfo : public CudaForceInfo {
+class CudaCalcCustomGBForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomGBForceInfo(const CustomGBForce& force) : force(force) {
+    ForceInfo(const CustomGBForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         vector<double> params1;
@@ -3660,7 +3658,8 @@ void CudaCalcCustomGBForceKernel::initialize(const System& system, const CustomG
         for (int i = 0; i < (int) arguments.size(); i++)
             cu.getNonbondedUtilities().addArgument(arguments[i]);
     }
-    cu.addForce(new CudaCustomGBForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
     cu.addAutoclearBuffer(*longEnergyDerivs);
 }
 
@@ -3876,9 +3875,9 @@ void CudaCalcCustomGBForceKernel::copyParametersToContext(ContextImpl& context,
     cu.invalidateMolecules();
 }
 
-class CudaCustomExternalForceInfo : public CudaForceInfo {
+class CudaCalcCustomExternalForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomExternalForceInfo(const CustomExternalForce& force, int numParticles) : force(force), indices(numParticles, -1) {
+    ForceInfo(const CustomExternalForce& force, int numParticles) : force(force), indices(numParticles, -1) {
         vector<double> params;
         for (int i = 0; i < force.getNumParticles(); i++) {
             int particle;
@@ -3935,7 +3934,8 @@ void CudaCalcCustomExternalForceKernel::initialize(const System& system, const C
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomExternalForceInfo(force, system.getNumParticles()));
+    info = new ForceInfo(force, system.getNumParticles());
+    cu.addForce(info);
 
     // Record information for the expressions.
 
@@ -4034,9 +4034,9 @@ void CudaCalcCustomExternalForceKernel::copyParametersToContext(ContextImpl& con
     cu.invalidateMolecules();
 }
 
-class CudaCustomHbondForceInfo : public CudaForceInfo {
+class CudaCalcCustomHbondForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomHbondForceInfo(const CustomHbondForce& force) : force(force) {
+    ForceInfo(const CustomHbondForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         return true;
@@ -4183,7 +4183,8 @@ void CudaCalcCustomHbondForceKernel::initialize(const System& system, const Cust
     }
     acceptors->upload(acceptorVector);
     acceptorParams->setParameterValues(acceptorParamVector);
-    cu.addForce(new CudaCustomHbondForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record exclusions.
 
@@ -4551,9 +4552,9 @@ void CudaCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& contex
     cu.invalidateMolecules();
 }
 
-class CudaCustomCentroidBondForceInfo : public CudaForceInfo {
+class CudaCalcCustomCentroidBondForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomCentroidBondForceInfo(const CustomCentroidBondForce& force) : force(force) {
+    ForceInfo(const CustomCentroidBondForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumBonds();
@@ -4621,7 +4622,8 @@ void CudaCalcCustomCentroidBondForceKernel::initialize(const System& system, con
     numBonds = force.getNumBonds();
     if (numBonds == 0)
         return;
-    cu.addForce(new CudaCustomCentroidBondForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
     
     // Record the groups.
     
@@ -5009,9 +5011,9 @@ void CudaCalcCustomCentroidBondForceKernel::copyParametersToContext(ContextImpl&
     cu.invalidateMolecules();
 }
 
-class CudaCustomCompoundBondForceInfo : public CudaForceInfo {
+class CudaCalcCustomCompoundBondForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomCompoundBondForceInfo(const CustomCompoundBondForce& force) : force(force) {
+    ForceInfo(const CustomCompoundBondForce& force) : force(force) {
     }
     int getNumParticleGroups() {
         return force.getNumBonds();
@@ -5064,7 +5066,8 @@ void CudaCalcCustomCompoundBondForceKernel::initialize(const System& system, con
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomCompoundBondForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record the tabulated functions.
 
@@ -5325,9 +5328,9 @@ void CudaCalcCustomCompoundBondForceKernel::copyParametersToContext(ContextImpl&
     cu.invalidateMolecules();
 }
 
-class CudaCustomManyParticleForceInfo : public CudaForceInfo {
+class CudaCalcCustomManyParticleForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaCustomManyParticleForceInfo(const CustomManyParticleForce& force) : force(force) {
+    ForceInfo(const CustomManyParticleForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         vector<double> params1, params2;
@@ -5412,7 +5415,8 @@ void CudaCalcCustomManyParticleForceKernel::initialize(const System& system, con
             paramVector[i][j] = (float) parameters[j];
     }
     params->setParameterValues(paramVector);
-    cu.addForce(new CudaCustomManyParticleForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
 
     // Record the tabulated functions.
 
@@ -5992,9 +5996,9 @@ void CudaCalcCustomManyParticleForceKernel::copyParametersToContext(ContextImpl&
     cu.invalidateMolecules();
 }
 
-class CudaGayBerneForceInfo : public CudaForceInfo {
+class CudaCalcGayBerneForceKernel::ForceInfo : public CudaForceInfo {
 public:
-    CudaGayBerneForceInfo(const GayBerneForce& force) : force(force) {
+    ForceInfo(const GayBerneForce& force) : force(force) {
     }
     bool areParticlesIdentical(int particle1, int particle2) {
         int xparticle1, yparticle1;
@@ -6205,7 +6209,8 @@ void CudaCalcGayBerneForceKernel::initialize(const System& system, const GayBern
     neighborsKernel = cu.getKernel(module, "findNeighbors");
     forceKernel = cu.getKernel(module, "computeForce");
     torqueKernel = cu.getKernel(module, "applyTorques");
-    cu.addForce(new CudaGayBerneForceInfo(force));
+    info = new ForceInfo(force);
+    cu.addForce(info);
     cu.addReorderListener(new ReorderListener(*this));
 }
 

platforms/cuda/src/kernels/utilities.cu

@@ -73,4 +73,11 @@ __global__ void clearSixBuffers(int* __restrict__ buffer1, int size1, int* __res
     clearSingleBuffer(buffer6, size6);
 }
 
+/**
+ * Record the atomic charges into the posq array.
+ */
+__global__ void setCharges(real* __restrict__ charges, real4* __restrict__ posq, int* __restrict__ atomOrder, int numAtoms) {
+    for (int i = blockDim.x*blockIdx.x+threadIdx.x; i < numAtoms; i += blockDim.x*gridDim.x)
+        posq[i].w = charges[atomOrder[i]];
+}
 }
\ No newline at end of file