Parallelized LangevinIntegrator for CPU platform

platforms/cpu/include/CpuKernels.h

@@ -33,6 +33,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "CpuGBSAOBCForce.h"
+#include "CpuLangevinDynamics.h"
 #include "CpuNeighborList.h"
 #include "CpuNonbondedForce.h"
 #include "CpuPlatform.h"
@@ -171,6 +172,43 @@ private:
     CpuGBSAOBCForce obc;
 };
 
+/**
+ * This kernel is invoked by LangevinIntegrator to take one time step.
+ */
+class CpuIntegrateLangevinStepKernel : public IntegrateLangevinStepKernel {
+public:
+    CpuIntegrateLangevinStepKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) : IntegrateLangevinStepKernel(name, platform),
+        data(data), dynamics(NULL) {
+    }
+    ~CpuIntegrateLangevinStepKernel();
+    /**
+     * Initialize the kernel, setting up the particle masses.
+     * 
+     * @param system     the System this kernel will be applied to
+     * @param integrator the LangevinIntegrator this kernel will be used for
+     */
+    void initialize(const System& system, const LangevinIntegrator& integrator);
+    /**
+     * Execute the kernel.
+     * 
+     * @param context    the context in which to execute this kernel
+     * @param integrator the LangevinIntegrator this kernel is being used for
+     */
+    void execute(ContextImpl& context, const LangevinIntegrator& integrator);
+    /**
+     * Compute the kinetic energy.
+     * 
+     * @param context    the context in which to execute this kernel
+     * @param integrator the LangevinIntegrator this kernel is being used for
+     */
+    double computeKineticEnergy(ContextImpl& context, const LangevinIntegrator& integrator);
+private:
+    CpuPlatform::PlatformData& data;
+    CpuLangevinDynamics* dynamics;
+    std::vector<RealOpenMM> masses;
+    double prevTemp, prevFriction, prevStepSize;
+};
+
 } // namespace OpenMM
 
 #endif /*OPENMM_CPUKERNELS_H_*/

platforms/cpu/include/CpuLangevinDynamics.h

+
+/* Portions copyright (c) 2013 Stanford University and Simbios.
+ * Authors: Peter Eastman
+ * Contributors: 
+ *
+ * Permission is hereby granted, free of charge, to any person obtaining
+ * a copy of this software and associated documentation files (the
+ * "Software"), to deal in the Software without restriction, including
+ * without limitation the rights to use, copy, modify, merge, publish,
+ * distribute, sublicense, and/or sell copies of the Software, and to
+ * permit persons to whom the Software is furnished to do so, subject
+ * to the following conditions:
+ *
+ * The above copyright notice and this permission notice shall be included
+ * in all copies or substantial portions of the Software.
+ *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
+ * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+ * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
+ * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
+ * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+ * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+ * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+ */
+
+#ifndef __CPU_LANGEVIN_DYNAMICS_H__
+#define __CPU_LANGEVIN_DYNAMICS_H__
+
+#include "ReferenceStochasticDynamics.h"
+#include "CpuRandom.h"
+#include "openmm/internal/ThreadPool.h"
+#include "sfmt/SFMT.h"
+
+// ---------------------------------------------------------------------------------------
+
+class CpuLangevinDynamics : public ReferenceStochasticDynamics {
+public:
+    class Update1Task;
+    class Update2Task;
+    /**
+     * Constructor.
+     *
+     * @param numberOfAtoms  number of atoms
+     * @param deltaT         delta t for dynamics
+     * @param tau            viscosity
+     * @param temperature    temperature
+     * @param threads        thread pool for parallelizing computation
+     * @param random         random number generator
+     */
+    CpuLangevinDynamics(int numberOfAtoms, RealOpenMM deltaT, RealOpenMM tau, RealOpenMM temperature, OpenMM::ThreadPool& threads, OpenMM::CpuRandom& random);
+
+    /**
+     * Destructor.
+     */
+    ~CpuLangevinDynamics();
+
+    /**
+     * First update step.
+     * 
+     * @param numberOfAtoms       number of atoms
+     * @param atomCoordinates     atom coordinates
+     * @param velocities          velocities
+     * @param forces              forces
+     * @param inverseMasses       inverse atom masses
+     * @param xPrime              xPrime
+     */
+    void updatePart1(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
+                     std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime);
+      
+    /**
+     * Second update step.
+     * 
+     * @param numberOfAtoms       number of atoms
+     * @param atomCoordinates     atom coordinates
+     * @param velocities          velocities
+     * @param forces              forces
+     * @param inverseMasses       inverse atom masses
+     * @param xPrime              xPrime
+     */
+    void updatePart2(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
+                     std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime);
+
+private:
+    void threadUpdate1(int threadIndex);
+    void threadUpdate2(int threadIndex);
+    OpenMM::ThreadPool& threads;
+    OpenMM::CpuRandom& random;
+    std::vector<OpenMM_SFMT::SFMT> threadRandom;
+    // The following variables are used to make information accessible to the individual threads.
+    int numberOfAtoms;
+    OpenMM::RealVec* atomCoordinates;
+    OpenMM::RealVec* velocities;
+    OpenMM::RealVec* forces;
+    RealOpenMM* inverseMasses;
+    OpenMM::RealVec* xPrime;
+};
+
+// ---------------------------------------------------------------------------------------
+
+#endif // __CPU_LANGEVIN_DYNAMICS_H__

platforms/cpu/include/CpuPlatform.h

@@ -33,6 +33,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "AlignedArray.h"
+#include "CpuRandom.h"
 #include "ReferencePlatform.h"
 #include "openmm/internal/ContextImpl.h"
 #include "openmm/internal/ThreadPool.h"
@@ -74,6 +75,7 @@ public:
     std::vector<AlignedArray<float> > threadForce;
     ThreadPool threads;
     bool isPeriodic;
+    CpuRandom random;
 };
 
 } // namespace OpenMM

platforms/cpu/include/CpuRandom.h

+#ifndef OPENMM_CPURANDOM_H_
+#define OPENMM_CPURANDOM_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "sfmt/SFMT.h"
+#include <vector>
+
+namespace OpenMM {
+
+/**
+ * This class provides a multithreaded random number generator.
+ */
+class OPENMM_EXPORT CpuRandom {
+public:
+    CpuRandom();
+    ~CpuRandom();
+    void initialize(int seed, int numThreads);
+    float getGaussianRandom(int threadIndex);
+    float getUniformRandom(int threadIndex);
+private:
+    bool hasInitialized;
+    int randomSeed;
+    std::vector<OpenMM_SFMT::SFMT*> threadRandom;
+    std::vector<float> nextGaussian;
+    std::vector<int> nextGaussianIsValid;
+};
+
+} // namespace OpenMM
+
+#endif /*OPENMM_CPURANDOM_H_*/

platforms/cpu/src/CpuKernelFactory.cpp

@@ -45,5 +45,7 @@ KernelImpl* CpuKernelFactory::createKernelImpl(std::string name, const Platform&
         return new CpuCalcNonbondedForceKernel(name, platform, data);
     if (name == CalcGBSAOBCForceKernel::Name())
         return new CpuCalcGBSAOBCForceKernel(name, platform, data);
+    if (name == IntegrateLangevinStepKernel::Name())
+        return new CpuIntegrateLangevinStepKernel(name, platform, data);
     throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '") + name + "'").c_str());
 }

platforms/cpu/src/CpuKernels.cpp

@@ -31,6 +31,7 @@
 
 #include "CpuKernels.h"
 #include "ReferenceBondForce.h"
+#include "ReferenceConstraints.h"
 #include "ReferenceKernelFactory.h"
 #include "ReferenceKernels.h"
 #include "ReferenceLJCoulomb14.h"
@@ -64,6 +65,47 @@ static RealVec& extractBoxSize(ContextImpl& context) {
     return *(RealVec*) data->periodicBoxSize;
 }
 
+static ReferenceConstraints& extractConstraints(ContextImpl& context) {
+    ReferencePlatform::PlatformData* data = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
+    return *(ReferenceConstraints*) data->constraints;
+}
+
+/**
+ * Compute the kinetic energy of the system, possibly shifting the velocities in time to account
+ * for a leapfrog integrator.
+ */
+static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>& masses, double timeShift) {
+    vector<RealVec>& posData = extractPositions(context);
+    vector<RealVec>& velData = extractVelocities(context);
+    vector<RealVec>& forceData = extractForces(context);
+    int numParticles = context.getSystem().getNumParticles();
+    
+    // Compute the shifted velocities.
+    
+    vector<RealVec> shiftedVel(numParticles);
+    for (int i = 0; i < numParticles; ++i) {
+        if (masses[i] > 0)
+            shiftedVel[i] = velData[i]+forceData[i]*(timeShift/masses[i]);
+        else
+            shiftedVel[i] = velData[i];
+    }
+    
+    // Apply constraints to them.
+    
+    vector<double> inverseMasses(numParticles);
+    for (int i = 0; i < numParticles; i++)
+        inverseMasses[i] = (masses[i] == 0 ? 0 : 1/masses[i]);
+    extractConstraints(context).applyToVelocities(posData, shiftedVel, inverseMasses, 1e-4);
+    
+    // Compute the kinetic energy.
+    
+    double energy = 0.0;
+    for (int i = 0; i < numParticles; ++i)
+        if (masses[i] > 0)
+            energy += masses[i]*(shiftedVel[i].dot(shiftedVel[i]));
+    return 0.5*energy;
+}
+
 CpuCalcForcesAndEnergyKernel::CpuCalcForcesAndEnergyKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data, ContextImpl& context) :
         CalcForcesAndEnergyKernel(name, platform), data(data) {
     // Create a Reference platform version of this kernel.
@@ -460,3 +502,45 @@ void CpuCalcGBSAOBCForceKernel::copyParametersToContext(ContextImpl& context, co
     }
     obc.setParticleParameters(particleParams);
 }
+
+CpuIntegrateLangevinStepKernel::~CpuIntegrateLangevinStepKernel() {
+    if (dynamics)
+        delete dynamics;
+}
+
+void CpuIntegrateLangevinStepKernel::initialize(const System& system, const LangevinIntegrator& integrator) {
+    int numParticles = system.getNumParticles();
+    masses.resize(numParticles);
+    for (int i = 0; i < numParticles; ++i)
+        masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
+    data.random.initialize(integrator.getRandomNumberSeed(), data.threads.getNumThreads());
+}
+
+void CpuIntegrateLangevinStepKernel::execute(ContextImpl& context, const LangevinIntegrator& integrator) {
+    double temperature = integrator.getTemperature();
+    double friction = integrator.getFriction();
+    double stepSize = integrator.getStepSize();
+    vector<RealVec>& posData = extractPositions(context);
+    vector<RealVec>& velData = extractVelocities(context);
+    vector<RealVec>& forceData = extractForces(context);
+    if (dynamics == 0 || temperature != prevTemp || friction != prevFriction || stepSize != prevStepSize) {
+        // Recreate the computation objects with the new parameters.
+        
+        if (dynamics)
+            delete dynamics;
+        RealOpenMM tau = (friction == 0.0 ? 0.0 : 1.0/friction);
+        dynamics = new CpuLangevinDynamics(context.getSystem().getNumParticles(), stepSize, tau, temperature, data.threads, data.random);
+        dynamics->setReferenceConstraintAlgorithm(&extractConstraints(context));
+        prevTemp = temperature;
+        prevFriction = friction;
+        prevStepSize = stepSize;
+    }
+    dynamics->update(context.getSystem(), posData, velData, forceData, masses, integrator.getConstraintTolerance());
+    ReferencePlatform::PlatformData* refData = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
+    refData->time += stepSize;
+    refData->stepCount++;
+}
+
+double CpuIntegrateLangevinStepKernel::computeKineticEnergy(ContextImpl& context, const LangevinIntegrator& integrator) {
+    return computeShiftedKineticEnergy(context, masses, 0.5*integrator.getStepSize());
+}

platforms/cpu/src/CpuLangevinDynamics.cpp

+
+/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
+ * Authors: Peter Eastman
+ * Contributors: 
+ *
+ * Permission is hereby granted, free of charge, to any person obtaining
+ * a copy of this software and associated documentation files (the
+ * "Software"), to deal in the Software without restriction, including
+ * without limitation the rights to use, copy, modify, merge, publish,
+ * distribute, sublicense, and/or sell copies of the Software, and to
+ * permit persons to whom the Software is furnished to do so, subject
+ * to the following conditions:
+ *
+ * The above copyright notice and this permission notice shall be included
+ * in all copies or substantial portions of the Software.
+ *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
+ * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+ * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
+ * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
+ * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+ * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+ * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+ */
+
+#include "SimTKOpenMMCommon.h"
+#include "SimTKOpenMMLog.h"
+#include "SimTKOpenMMUtilities.h"
+#include "CpuLangevinDynamics.h"
+
+using namespace OpenMM;
+using namespace std;
+
+class CpuLangevinDynamics::Update1Task : public ThreadPool::Task {
+public:
+    Update1Task(CpuLangevinDynamics& owner) : owner(owner) {
+    }
+    void execute(ThreadPool& threads, int threadIndex) {
+        owner.threadUpdate1(threadIndex);
+    }
+    CpuLangevinDynamics& owner;
+};
+
+class CpuLangevinDynamics::Update2Task : public ThreadPool::Task {
+public:
+    Update2Task(CpuLangevinDynamics& owner) : owner(owner) {
+    }
+    void execute(ThreadPool& threads, int threadIndex) {
+        owner.threadUpdate2(threadIndex);
+    }
+    CpuLangevinDynamics& owner;
+};
+
+CpuLangevinDynamics::CpuLangevinDynamics(int numberOfAtoms, RealOpenMM deltaT, RealOpenMM tau, RealOpenMM temperature, ThreadPool& threads, CpuRandom& random) : 
+           ReferenceStochasticDynamics(numberOfAtoms, deltaT, tau, temperature), threads(threads), random(random) {
+}
+
+CpuLangevinDynamics::~CpuLangevinDynamics() {
+}
+
+void CpuLangevinDynamics::updatePart1(int numberOfAtoms, vector<RealVec>& atomCoordinates, vector<RealVec>& velocities,
+                                      vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses, vector<RealVec>& xPrime) {
+    // Record the parameters for the threads.
+    
+    this->numberOfAtoms = numberOfAtoms;
+    this->atomCoordinates = &atomCoordinates[0];
+    this->velocities = &velocities[0];
+    this->forces = &forces[0];
+    this->inverseMasses = &inverseMasses[0];
+    this->xPrime = &xPrime[0];
+    
+    // Signal the threads to start running and wait for them to finish.
+    
+    Update1Task task(*this);
+    threads.execute(task);
+    threads.waitForThreads();
+}
+
+void CpuLangevinDynamics::updatePart2(int numberOfAtoms, vector<RealVec>& atomCoordinates, vector<RealVec>& velocities,
+                                      vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses, vector<RealVec>& xPrime) {
+    // Record the parameters for the threads.
+    
+    this->numberOfAtoms = numberOfAtoms;
+    this->atomCoordinates = &atomCoordinates[0];
+    this->velocities = &velocities[0];
+    this->forces = &forces[0];
+    this->inverseMasses = &inverseMasses[0];
+    this->xPrime = &xPrime[0];
+    
+    // Signal the threads to start running and wait for them to finish.
+    
+    Update2Task task(*this);
+    threads.execute(task);
+    threads.waitForThreads();
+}
+
+void CpuLangevinDynamics::threadUpdate1(int threadIndex) {
+    const RealOpenMM tau = getTau();
+    const RealOpenMM vscale = EXP(-getDeltaT()/tau);
+    const RealOpenMM fscale = (1-vscale)*tau;
+    const RealOpenMM kT = BOLTZ*getTemperature();
+    const RealOpenMM noisescale = SQRT(2*kT/tau)*SQRT(0.5*(1-vscale*vscale)*tau);
+    int start = threadIndex*numberOfAtoms/threads.getNumThreads();
+    int end = (threadIndex+1)*numberOfAtoms/threads.getNumThreads();
+
+    for (int i = start; i < end; i++) {
+        if (inverseMasses[i] != 0.0) {
+            RealOpenMM sqrtInvMass = SQRT(inverseMasses[i]);
+            RealVec noise(random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex));
+            velocities[i]  = velocities[i]*vscale + forces[i]*(fscale*inverseMasses[i]) + noise*(noisescale*sqrtInvMass);
+        }
+   }
+}
+
+void CpuLangevinDynamics::threadUpdate2(int threadIndex) {
+    const RealOpenMM dt = getDeltaT();
+    int start = threadIndex*numberOfAtoms/threads.getNumThreads();
+    int end = (threadIndex+1)*numberOfAtoms/threads.getNumThreads();
+
+    for (int i = start; i < end; i++) {
+        if (inverseMasses[i] != 0.0) {
+            RealOpenMM sqrtInvMass = SQRT(inverseMasses[i]);
+            xPrime[i] = atomCoordinates[i]+velocities[i]*dt;
+        }
+   }
+}

platforms/cpu/src/CpuPlatform.cpp

@@ -53,6 +53,7 @@ CpuPlatform::CpuPlatform() {
     registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
     registerKernelFactory(CalcNonbondedForceKernel::Name(), factory);
     registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory);
+    registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory);
 }
 
 double CpuPlatform::getSpeed() const {

platforms/cpu/src/CpuRandom.cpp

+/* Portions copyright (c) 2013 Stanford University and Simbios.
+ * Authors: Peter Eastman
+ * Contributors: 
+ *
+ * Permission is hereby granted, free of charge, to any person obtaining
+ * a copy of this software and associated documentation files (the
+ * "Software"), to deal in the Software without restriction, including
+ * without limitation the rights to use, copy, modify, merge, publish,
+ * distribute, sublicense, and/or sell copies of the Software, and to
+ * permit persons to whom the Software is furnished to do so, subject
+ * to the following conditions:
+ *
+ * The above copyright notice and this permission notice shall be included
+ * in all copies or substantial portions of the Software.
+ *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
+ * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+ * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
+ * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
+ * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+ * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+ * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+ */
+
+#include "CpuRandom.h"
+#include "openmm/OpenMMException.h"
+#include <cmath>
+
+using namespace std;
+using namespace OpenMM;
+
+CpuRandom::CpuRandom() : hasInitialized(false) {
+}
+
+CpuRandom::~CpuRandom() {
+    for (int i = 0; i < threadRandom.size(); i++)
+        delete threadRandom[i];
+}
+
+void CpuRandom::initialize(int seed, int numThreads) {
+    if (hasInitialized) {
+        if (seed == randomSeed)
+            return; // Already initialized with the same seed.
+        throw OpenMMException("Random number generator initialized twice with different seeds");
+    }
+    randomSeed = seed;
+    hasInitialized = true;
+    threadRandom.resize(numThreads);
+    nextGaussian.resize(numThreads);
+    nextGaussianIsValid.resize(numThreads, false);
+
+    // Use a quick and dirty RNG to pick seeds for the real random number generator.
+
+    unsigned int r = (unsigned int) seed;
+    for (int i = 0; i < numThreads; i++) {
+        r = (1664525*r + 1013904223) & 0xFFFFFFFF;
+        threadRandom[i] = new OpenMM_SFMT::SFMT();
+        init_gen_rand(r, *threadRandom[i]);
+    }
+}
+
+float CpuRandom::getGaussianRandom(int threadIndex) {
+    if (nextGaussianIsValid[threadIndex]) {
+        nextGaussianIsValid[threadIndex] = false;
+        return nextGaussian[threadIndex];
+    }
+    
+    // Use the polar form of the Box-Muller transformation to generate two Gaussian random numbers.
+    
+    float x, y, r2;
+    do {
+        x = 2.0f*(float) genrand_real2(*threadRandom[threadIndex])-1.0f;
+        y = 2.0f*(float) genrand_real2(*threadRandom[threadIndex])-1.0f;
+        r2 = x*x + y*y;
+    } while (r2 >= 1.0f || r2 == 0.0f);
+    float multiplier = sqrtf((-2.0f*logf(r2))/r2);
+    nextGaussian[threadIndex] = y*multiplier;
+    nextGaussianIsValid[threadIndex] = true;
+    return x*multiplier;
+}
+
+float CpuRandom::getUniformRandom(int threadIndex) {
+    return genrand_real2(*threadRandom[threadIndex]);
+}

platforms/cpu/tests/TestCpuLangevinIntegrator.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2008-2013 Stanford University and the Authors.      *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+/**
+ * This tests the reference implementation of LangevinIntegrator.
+ */
+
+#include "openmm/internal/AssertionUtilities.h"
+#include "openmm/Context.h"
+#include "CpuPlatform.h"
+#include "openmm/HarmonicBondForce.h"
+#include "openmm/NonbondedForce.h"
+#include "openmm/System.h"
+#include "openmm/LangevinIntegrator.h"
+#include "SimTKOpenMMRealType.h"
+#include "sfmt/SFMT.h"
+#include <iostream>
+#include <vector>
+
+using namespace OpenMM;
+using namespace std;
+
+const double TOL = 1e-5;
+
+void testSingleBond() {
+    CpuPlatform platform;
+    System system;
+    system.addParticle(2.0);
+    system.addParticle(2.0);
+    LangevinIntegrator integrator(0, 0.1, 0.01);
+    HarmonicBondForce* forceField = new HarmonicBondForce();
+    forceField->addBond(0, 1, 1.5, 1);
+    system.addForce(forceField);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(2);
+    positions[0] = Vec3(-1, 0, 0);
+    positions[1] = Vec3(1, 0, 0);
+    context.setPositions(positions);
+    
+    // This is simply a damped harmonic oscillator, so compare it to the analytical solution.
+    
+    double freq = std::sqrt(1-0.05*0.05);
+    for (int i = 0; i < 1000; ++i) {
+        State state = context.getState(State::Positions | State::Velocities);
+        double time = state.getTime();
+        double expectedDist = 1.5+0.5*std::exp(-0.05*time)*std::cos(freq*time);
+        ASSERT_EQUAL_VEC(Vec3(-0.5*expectedDist, 0, 0), state.getPositions()[0], 0.02);
+        ASSERT_EQUAL_VEC(Vec3(0.5*expectedDist, 0, 0), state.getPositions()[1], 0.02);
+        double expectedSpeed = -0.5*std::exp(-0.05*time)*(0.05*std::cos(freq*time)+freq*std::sin(freq*time));
+        ASSERT_EQUAL_VEC(Vec3(-0.5*expectedSpeed, 0, 0), state.getVelocities()[0], 0.02);
+        ASSERT_EQUAL_VEC(Vec3(0.5*expectedSpeed, 0, 0), state.getVelocities()[1], 0.02);
+        integrator.step(1);
+    }
+    
+    // Not set the friction to a tiny value and see if it conserves energy.
+    
+    integrator.setFriction(5e-5);
+    context.setPositions(positions);
+    State state = context.getState(State::Energy);
+    double initialEnergy = state.getKineticEnergy()+state.getPotentialEnergy();
+    for (int i = 0; i < 1000; ++i) {
+        state = context.getState(State::Energy);
+        double energy = state.getKineticEnergy()+state.getPotentialEnergy();
+        ASSERT_EQUAL_TOL(initialEnergy, energy, 0.01);
+        integrator.step(1);
+    }
+}
+
+void testTemperature() {
+    const int numParticles = 8;
+    const double temp = 100.0;
+    CpuPlatform platform;
+    System system;
+    LangevinIntegrator integrator(temp, 2.0, 0.01);
+    NonbondedForce* forceField = new NonbondedForce();
+    for (int i = 0; i < numParticles; ++i) {
+        system.addParticle(2.0);
+        forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
+    }
+    system.addForce(forceField);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(numParticles);
+    for (int i = 0; i < numParticles; ++i)
+        positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
+    context.setPositions(positions);
+    
+    // Let it equilibrate.
+    
+    integrator.step(10000);
+    
+    // Now run it for a while and see if the temperature is correct.
+    
+    double ke = 0.0;
+    for (int i = 0; i < 10000; ++i) {
+        State state = context.getState(State::Energy);
+        ke += state.getKineticEnergy();
+        integrator.step(1);
+    }
+    ke /= 10000;
+    double expected = 0.5*numParticles*3*BOLTZ*temp;
+    ASSERT_USUALLY_EQUAL_TOL(expected, ke, 6/std::sqrt(10000.0));
+}
+
+void testConstraints() {
+    const int numParticles = 8;
+    const double temp = 100.0;
+    CpuPlatform platform;
+    System system;
+    LangevinIntegrator integrator(temp, 2.0, 0.01);
+    integrator.setConstraintTolerance(1e-5);
+    NonbondedForce* forceField = new NonbondedForce();
+    for (int i = 0; i < numParticles; ++i) {
+        system.addParticle(10.0);
+        forceField->addParticle((i%2 == 0 ? 0.2 : -0.2), 0.5, 5.0);
+    }
+    for (int i = 0; i < numParticles-1; ++i)
+        system.addConstraint(i, i+1, 1.0);
+    system.addForce(forceField);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(numParticles);
+    vector<Vec3> velocities(numParticles);
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+
+    for (int i = 0; i < numParticles; ++i) {
+        positions[i] = Vec3(i/2, (i+1)/2, 0);
+        velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
+    }
+    context.setPositions(positions);
+    context.setVelocities(velocities);
+    
+    // Simulate it and see whether the constraints remain satisfied.
+    
+    for (int i = 0; i < 1000; ++i) {
+        State state = context.getState(State::Positions);
+        for (int j = 0; j < numParticles-1; ++j) {
+            Vec3 p1 = state.getPositions()[j];
+            Vec3 p2 = state.getPositions()[j+1];
+            double dist = std::sqrt((p1[0]-p2[0])*(p1[0]-p2[0])+(p1[1]-p2[1])*(p1[1]-p2[1])+(p1[2]-p2[2])*(p1[2]-p2[2]));
+            ASSERT_EQUAL_TOL(1.0, dist, 2e-5);
+        }
+        integrator.step(1);
+    }
+}
+
+void testConstrainedMasslessParticles() {
+    CpuPlatform platform;
+    System system;
+    system.addParticle(0.0);
+    system.addParticle(1.0);
+    system.addConstraint(0, 1, 1.5);
+    vector<Vec3> positions(2);
+    positions[0] = Vec3(-1, 0, 0);
+    positions[1] = Vec3(1, 0, 0);
+    LangevinIntegrator integrator(300.0, 2.0, 0.01);
+    bool failed = false;
+    try {
+        // This should throw an exception.
+        
+        Context context(system, integrator, platform);
+    }
+    catch (exception& ex) {
+        failed = true;
+    }
+    ASSERT(failed);
+    
+    // Now make both particles massless, which should work.
+    
+    system.setParticleMass(1, 0.0);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+    context.setVelocitiesToTemperature(300.0);
+    integrator.step(1);
+    State state = context.getState(State::Velocities | State::Positions);
+    ASSERT_EQUAL(0.0, state.getVelocities()[0][0]);
+}
+
+void testRandomSeed() {
+    const int numParticles = 8;
+    const double temp = 100.0;
+    const double collisionFreq = 10.0;
+    CpuPlatform platform;
+    System system;
+    LangevinIntegrator integrator(temp, 2.0, 0.01);
+    NonbondedForce* forceField = new NonbondedForce();
+    for (int i = 0; i < numParticles; ++i) {
+        system.addParticle(2.0);
+        forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
+    }
+    system.addForce(forceField);
+    vector<Vec3> positions(numParticles);
+    vector<Vec3> velocities(numParticles);
+    for (int i = 0; i < numParticles; ++i) {
+        positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
+        velocities[i] = Vec3(0, 0, 0);
+    }
+
+    // Try twice with the same random seed.
+
+    integrator.setRandomNumberSeed(5);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+    context.setVelocities(velocities);
+    integrator.step(10);
+    State state1 = context.getState(State::Positions);
+    context.reinitialize();
+    context.setPositions(positions);
+    context.setVelocities(velocities);
+    integrator.step(10);
+    State state2 = context.getState(State::Positions);
+
+    // Try twice with a different random seed.
+
+    integrator.setRandomNumberSeed(10);
+    context.reinitialize();
+    context.setPositions(positions);
+    context.setVelocities(velocities);
+    integrator.step(10);
+    State state3 = context.getState(State::Positions);
+    context.reinitialize();
+    context.setPositions(positions);
+    context.setVelocities(velocities);
+    integrator.step(10);
+    State state4 = context.getState(State::Positions);
+
+    // Compare the results.
+
+    for (int i = 0; i < numParticles; i++) {
+        for (int j = 0; j < 3; j++) {
+            ASSERT_EQUAL_TOL(state1.getPositions()[i][j], state2.getPositions()[i][j], 1e-5);
+            ASSERT_EQUAL_TOL(state3.getPositions()[i][j], state4.getPositions()[i][j], 1e-5);
+            ASSERT(state1.getPositions()[i][j] != state3.getPositions()[i][j]);
+        }
+    }
+}
+
+int main() {
+    try {
+        testSingleBond();
+        testTemperature();
+        testConstraints();
+        testConstrainedMasslessParticles();
+        testRandomSeed();
+    }
+    catch(const exception& e) {
+        cout << "exception: " << e.what() << endl;
+        return 1;
+    }
+    cout << "Done" << endl;
+    return 0;
+}

platforms/reference/include/ReferenceStochasticDynamics.h

@@ -31,7 +31,7 @@
 
 class ReferenceStochasticDynamics : public ReferenceDynamics {
 
-   private:
+   protected:
 
       std::vector<OpenMM::RealVec> xPrime;
       std::vector<RealOpenMM> inverseMasses;
@@ -99,7 +99,7 @@ class ReferenceStochasticDynamics : public ReferenceDynamics {
       
          --------------------------------------------------------------------------------------- */
       
-      void updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
+      virtual void updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
                        std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
       
       /**---------------------------------------------------------------------------------------
@@ -114,7 +114,7 @@ class ReferenceStochasticDynamics : public ReferenceDynamics {
       
          --------------------------------------------------------------------------------------- */
       
-      void updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
+      virtual void updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
                        std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
       
 };