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Commit eda69200 authored by peastman's avatar peastman
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Merge pull request #191 from peastman/master 

Further improvements to CPU platform
parents 9c656d86 a69227ca
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Showing with 479 additions and 293 deletions
CMakeLists.txt
View file @ eda69200
......@@ -296,9 +296,9 @@ ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
# On Linux need to link to libdl
FIND_LIBRARY(DL_LIBRARY dl)
IF(DL_LIBRARY)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${DL_LIBRARY})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${DL_LIBRARY} ${PTHREADS_LIB})
IF(OPENMM_BUILD_STATIC_LIB)
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${DL_LIBRARY})
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${DL_LIBRARY} ${PTHREADS_LIB})
ENDIF(OPENMM_BUILD_STATIC_LIB)
ENDIF(DL_LIBRARY)
IF(WIN32)
......
openmmapi/include/openmm/internal/ThreadPool.h 0 → 100644
View file @ eda69200
#ifndef OPENMM_THREAD_POOL_H_
#define OPENMM_THREAD_POOL_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 "windowsExport.h"
#include <pthread.h>
#include <vector>
namespace OpenMM {
/**
* A ThreadPool creates a set of worker threads that can be used to execute tasks in parallel.
* After creating a ThreadPool, call execute() to start a task running then waitForThreads()
* to block until all threads have finished. You also can synchronize the threads in the middle
* of the task by having them call syncThreads(). In this case, the parent thread should call
* waitForThreads() an additional time; each call waits until all worker threads have reached the
* next syncThreads(), and the final call waits until they exit from the Task's execute() method.
* After calling waitForThreads() to block at a synchronization point, the parent thread should
* call resumeThreads() to instruct the worker threads to resume.
*/
class OPENMM_EXPORT ThreadPool {
public:
class Task;
class ThreadData;
ThreadPool();
~ThreadPool();
/**
* Get the number of worker threads in the pool.
*/
int getNumThreads() const;
/**
* Execute a Task in parallel on the worker threads.
*/
void execute(Task& task);
/**
* This is called by the worker threads to block until all threads have reached the same point
* and the master thread instructs them to continue by calling resumeThreads().
*/
void syncThreads();
/**
* This is called by the master thread to wait until all threads have completed the Task. Alternatively,
* if the threads call syncThreads(), this blocks until all threads have reached the synchronization point.
*/
void waitForThreads();
/**
* Instruct the threads to resume running after blocking at a synchronization point.
*/
void resumeThreads();
private:
bool isDeleted;
int numThreads, waitCount;
std::vector<pthread_t> thread;
std::vector<ThreadData*> threadData;
pthread_cond_t startCondition, endCondition;
pthread_mutex_t lock;
};
/**
* This defines a task that can be executed in parallel by the worker threads.
*/
class OPENMM_EXPORT ThreadPool::Task {
public:
/**
* Execute the task on each thread.
*
* @param pool the ThreadPool being used to execute the task
* @param threadIndex the index of the thread invoking this method
*/
virtual void execute(ThreadPool& pool, int threadIndex) = 0;
};
} // namespace OpenMM
#endif // OPENMM_THREAD_POOL_H_
openmmapi/include/openmm/internal/vectorize.h
View file @ eda69200
......@@ -212,6 +212,10 @@ static inline float dot4(fvec4 v1, fvec4 v2) {
return _mm_cvtss_f32(_mm_dp_ps(v1, v2, 0xF1));
}
static inline void transpose(fvec4& v1, fvec4& v2, fvec4& v3, fvec4& v4) {
_MM_TRANSPOSE4_PS(v1, v2, v3, v4);
}
// Functions that operate on ivec4s.
static inline ivec4 min(ivec4 v1, ivec4 v2) {
......
openmmapi/src/ThreadPool.cpp 0 → 100644
View file @ eda69200
/* -------------------------------------------------------------------------- *
* 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 "openmm/internal/ThreadPool.h"
#include "openmm/internal/hardware.h"
using namespace std;
namespace OpenMM {
class ThreadPool::ThreadData {
public:
ThreadData(ThreadPool& owner, int index) : owner(owner), index(index), isDeleted(false) {
}
ThreadPool& owner;
int index;
bool isDeleted;
Task* currentTask;
};
static void* threadBody(void* args) {
ThreadPool::ThreadData& data = *reinterpret_cast<ThreadPool::ThreadData*>(args);
while (true) {
// Wait for the signal to start running.
data.owner.syncThreads();
if (data.isDeleted)
break;
data.currentTask->execute(data.owner, data.index);
}
delete &data;
return 0;
}
ThreadPool::ThreadPool() {
numThreads = getNumProcessors();
pthread_cond_init(&startCondition, NULL);
pthread_cond_init(&endCondition, NULL);
pthread_mutex_init(&lock, NULL);
thread.resize(numThreads);
pthread_mutex_lock(&lock);
waitCount = 0;
for (int i = 0; i < numThreads; i++) {
ThreadData* data = new ThreadData(*this, i);
data->isDeleted = false;
threadData.push_back(data);
pthread_create(&thread[i], NULL, threadBody, data);
}
while (waitCount < numThreads)
pthread_cond_wait(&endCondition, &lock);
pthread_mutex_unlock(&lock);
}
ThreadPool::~ThreadPool() {
for (int i = 0; i < (int) threadData.size(); i++)
threadData[i]->isDeleted = true;
pthread_mutex_lock(&lock);
pthread_cond_broadcast(&startCondition);
pthread_mutex_unlock(&lock);
for (int i = 0; i < (int) thread.size(); i++)
pthread_join(thread[i], NULL);
pthread_mutex_destroy(&lock);
pthread_cond_destroy(&startCondition);
pthread_cond_destroy(&endCondition);
}
int ThreadPool::getNumThreads() const {
return numThreads;
}
void ThreadPool::execute(Task& task) {
for (int i = 0; i < (int) threadData.size(); i++)
threadData[i]->currentTask = &task;
resumeThreads();
}
void ThreadPool::syncThreads() {
pthread_mutex_lock(&lock);
waitCount++;
pthread_cond_signal(&endCondition);
pthread_cond_wait(&startCondition, &lock);
pthread_mutex_unlock(&lock);
}
void ThreadPool::waitForThreads() {
pthread_mutex_lock(&lock);
while (waitCount < numThreads)
pthread_cond_wait(&endCondition, &lock);
pthread_mutex_unlock(&lock);
}
void ThreadPool::resumeThreads() {
pthread_mutex_lock(&lock);
waitCount = 0;
pthread_cond_broadcast(&startCondition);
pthread_mutex_unlock(&lock);
}
} // namespace OpenMM
platforms/cpu/include/CpuKernels.h
View file @ eda69200
......@@ -37,6 +37,7 @@
#include "CpuNonbondedForce.h"
#include "openmm/kernels.h"
#include "openmm/System.h"
#include "openmm/internal/ThreadPool.h"
namespace OpenMM {
......@@ -90,6 +91,7 @@ private:
NonbondedMethod nonbondedMethod;
CpuNeighborList neighborList;
CpuNonbondedForce nonbonded;
ThreadPool threads;
Kernel optimizedPme;
};
......
platforms/cpu/include/CpuNeighborList.h
View file @ eda69200
#ifndef OPENMM_CPU_NEIGHBORLIST_H_
#define OPENMM_CPU_NEIGHBORLIST_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 "windowsExportCpu.h"
#include <pthread.h>
#include "openmm/internal/ThreadPool.h"
#include <set>
#include <utility>
#include <vector>
......@@ -11,13 +42,12 @@ namespace OpenMM {
class OPENMM_EXPORT_CPU CpuNeighborList {
public:
class ThreadData;
class ThreadTask;
class Voxels;
static const int BlockSize;
CpuNeighborList();
~CpuNeighborList();
void computeNeighborList(int numAtoms, const std::vector<float>& atomLocations, const std::vector<std::set<int> >& exclusions,
const float* periodicBoxSize, bool usePeriodic, float maxDistance);
const float* periodicBoxSize, bool usePeriodic, float maxDistance, ThreadPool& threads);
int getNumBlocks() const;
const std::vector<int>& getSortedAtoms() const;
const std::vector<int>& getBlockNeighbors(int blockIndex) const;
......@@ -25,25 +55,12 @@ public:
/**
* This routine contains the code executed by each thread.
*/
void threadComputeNeighborList(ThreadPool& threads, int threadIndex);
void runThread(int index);
private:
/**
* This is called by the worker threads to wait until the master thread instructs them to advance.
*/
void threadWait();
/**
* This is called by the master thread to instruct all the worker threads to advance.
*/
void advanceThreads();
bool isDeleted;
int numThreads, waitCount;
std::vector<int> sortedAtoms;
std::vector<std::vector<int> > blockNeighbors;
std::vector<std::vector<char> > blockExclusions;
std::vector<pthread_t> thread;
std::vector<ThreadData*> threadData;
pthread_cond_t startCondition, endCondition;
pthread_mutex_t lock;
// The following variables are used to make information accessible to the individual threads.
float minx, maxx, miny, maxy, minz, maxz;
std::vector<std::pair<int, int> > atomBins;
......@@ -58,4 +75,4 @@ private:
} // namespace OpenMM
#endif // OPENMM_REFERENCE_NEIGHBORLIST_H_
#endif // OPENMM_CPU_NEIGHBORLIST_H_
platforms/cpu/include/CpuNonbondedForce.h
View file @ eda69200
......@@ -27,8 +27,8 @@
#include "CpuNeighborList.h"
#include "ReferencePairIxn.h"
#include "openmm/internal/ThreadPool.h"
#include "openmm/internal/vectorize.h"
#include <pthread.h>
#include <set>
#include <utility>
#include <vector>
......@@ -38,7 +38,7 @@ namespace OpenMM {
class CpuNonbondedForce {
public:
class ThreadData;
class ComputeDirectTask;
/**---------------------------------------------------------------------------------------
......@@ -48,14 +48,6 @@ class CpuNonbondedForce {
CpuNonbondedForce();
/**---------------------------------------------------------------------------------------
Destructor
--------------------------------------------------------------------------------------- */
~CpuNonbondedForce();
/**---------------------------------------------------------------------------------------
Set the force to use a cutoff.
......@@ -145,16 +137,17 @@ class CpuNonbondedForce {
exclusions[atomIndex] contains the list of exclusions for that atom
@param forces force array (forces added)
@param totalEnergy total energy
@param threads the thread pool to use
--------------------------------------------------------------------------------------- */
void calculateDirectIxn(int numberOfAtoms, float* posq, const std::vector<std::pair<float, float> >& atomParameters,
const std::vector<std::set<int> >& exclusions, float* forces, float* totalEnergy);
const std::vector<std::set<int> >& exclusions, float* forces, float* totalEnergy, ThreadPool& threads);
/**
* This routine contains the code executed by each thread.
*/
void runThread(int index, std::vector<float>& threadForce, double& threadEnergy);
void threadComputeDirect(ThreadPool& threads, int threadIndex);
private:
bool cutoff;
......@@ -171,12 +164,8 @@ private:
int meshDim[3];
std::vector<float> ewaldScaleTable;
float ewaldDX, ewaldDXInv;
bool isDeleted;
int numThreads, waitCount;
std::vector<pthread_t> thread;
std::vector<ThreadData*> threadData;
pthread_cond_t startCondition, endCondition;
pthread_mutex_t lock;
std::vector<std::vector<float> > threadForce;
std::vector<double> threadEnergy;
// The following variables are used to make information accessible to the individual threads.
int numberOfAtoms;
float* posq;
......@@ -230,6 +219,12 @@ private:
*/
void getDeltaR(const fvec4& posI, const fvec4& posJ, fvec4& deltaR, float& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const;
/**
* Compute the displacement and squared distance between a collection of points, optionally using
* periodic boundary conditions.
*/
void getDeltaR(const fvec4& posI, const fvec4& x, const fvec4& y, const fvec4& z, fvec4& dx, fvec4& dy, fvec4& dz, fvec4& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const;
/**
* Compute a fast approximation to erfc(x).
*/
......
platforms/cpu/src/CpuKernels.cpp
View file @ eda69200
......@@ -260,7 +260,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
}
}
if (needRecompute) {
neighborList.computeNeighborList(numParticles, posq, exclusions, floatBoxSize, periodic || ewald || pme, nonbondedCutoff+padding);
neighborList.computeNeighborList(numParticles, posq, exclusions, floatBoxSize, periodic || ewald || pme, nonbondedCutoff+padding, threads);
lastPositions = posData;
}
nonbonded.setUseCutoff(nonbondedCutoff, neighborList, rfDielectric);
......@@ -279,7 +279,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
nonbonded.setUseSwitchingFunction(switchingDistance);
float nonbondedEnergy = 0;
if (includeDirect)
nonbonded.calculateDirectIxn(numParticles, &posq[0], particleParams, exclusions, &forces[0], includeEnergy ? &nonbondedEnergy : NULL);
nonbonded.calculateDirectIxn(numParticles, &posq[0], particleParams, exclusions, &forces[0], includeEnergy ? &nonbondedEnergy : NULL, threads);
if (includeReciprocal) {
if (useOptimizedPme) {
PmeIO io(&posq[0], &forces[0], numParticles);
......
platforms/cpu/src/CpuNeighborList.cpp
View file @ eda69200
/* -------------------------------------------------------------------------- *
* 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 "CpuNeighborList.h"
#include "openmm/internal/hardware.h"
#include "openmm/internal/vectorize.h"
......@@ -255,54 +286,21 @@ private:
vector<vector<vector<pair<float, int> > > > bins;
};
class CpuNeighborList::ThreadData {
class CpuNeighborList::ThreadTask : public ThreadPool::Task {
public:
ThreadData(int index, CpuNeighborList& owner) : index(index), owner(owner) {
ThreadTask(CpuNeighborList& owner) : owner(owner) {
}
void execute(ThreadPool& threads, int threadIndex) {
owner.threadComputeNeighborList(threads, threadIndex);
}
int index;
CpuNeighborList& owner;
};
static void* threadBody(void* args) {
CpuNeighborList::ThreadData& data = *reinterpret_cast<CpuNeighborList::ThreadData*>(args);
data.owner.runThread(data.index);
delete &data;
return 0;
}
CpuNeighborList::CpuNeighborList() {
isDeleted = false;
numThreads = getNumProcessors();
pthread_cond_init(&startCondition, NULL);
pthread_cond_init(&endCondition, NULL);
pthread_mutex_init(&lock, NULL);
thread.resize(numThreads);
pthread_mutex_lock(&lock);
waitCount = 0;
for (int i = 0; i < numThreads; i++) {
ThreadData* data = new ThreadData(i, *this);
threadData.push_back(data);
pthread_create(&thread[i], NULL, threadBody, data);
}
while (waitCount < numThreads)
pthread_cond_wait(&endCondition, &lock);
pthread_mutex_unlock(&lock);
}
CpuNeighborList::~CpuNeighborList() {
isDeleted = true;
pthread_mutex_lock(&lock);
pthread_cond_broadcast(&startCondition);
pthread_mutex_unlock(&lock);
for (int i = 0; i < (int) thread.size(); i++)
pthread_join(thread[i], NULL);
pthread_mutex_destroy(&lock);
pthread_cond_destroy(&startCondition);
pthread_cond_destroy(&endCondition);
}
void CpuNeighborList::computeNeighborList(int numAtoms, const vector<float>& atomLocations, const vector<set<int> >& exclusions,
const float* periodicBoxSize, bool usePeriodic, float maxDistance) {
const float* periodicBoxSize, bool usePeriodic, float maxDistance, ThreadPool& threads) {
int numBlocks = (numAtoms+BlockSize-1)/BlockSize;
blockNeighbors.resize(numBlocks);
blockExclusions.resize(numBlocks);
......@@ -336,8 +334,9 @@ void CpuNeighborList::computeNeighborList(int numAtoms, const vector<float>& ato
// Sort the atoms based on a Hilbert curve.
atomBins.resize(numAtoms);
pthread_mutex_lock(&lock);
advanceThreads();
ThreadTask task(*this);
threads.execute(task);
threads.waitForThreads();
sort(atomBins.begin(), atomBins.end());
// Build the voxel hash.
......@@ -360,8 +359,8 @@ void CpuNeighborList::computeNeighborList(int numAtoms, const vector<float>& ato
// Signal the threads to start running and wait for them to finish.
advanceThreads();
pthread_mutex_unlock(&lock);
threads.resumeThreads();
threads.waitForThreads();
// Add padding atoms to fill up the last block.
......@@ -393,82 +392,55 @@ const std::vector<char>& CpuNeighborList::getBlockExclusions(int blockIndex) con
}
void CpuNeighborList::runThread(int index) {
while (true) {
// Wait for the signal to start running.
threadWait();
if (isDeleted)
break;
// Compute the positions of atoms along the Hilbert curve.
void CpuNeighborList::threadComputeNeighborList(ThreadPool& threads, int threadIndex) {
// Compute the positions of atoms along the Hilbert curve.
float binWidth = max(max(maxx-minx, maxy-miny), maxz-minz)/255.0f;
float invBinWidth = 1.0f/binWidth;
bitmask_t coords[3];
for (int i = index; i < numAtoms; i += numThreads) {
const float* pos = &atomLocations[4*i];
coords[0] = (bitmask_t) ((pos[0]-minx)*invBinWidth);
coords[1] = (bitmask_t) ((pos[1]-miny)*invBinWidth);
coords[2] = (bitmask_t) ((pos[2]-minz)*invBinWidth);
int bin = (int) hilbert_c2i(3, 8, coords);
atomBins[i] = pair<int, int>(bin, i);
}
threadWait();
// Compute this thread's subset of neighbors.
int numBlocks = blockNeighbors.size();
vector<int> blockAtoms;
for (int i = index; i < numBlocks; i += numThreads) {
{
int firstIndex = BlockSize*i;
int atomsInBlock = min(BlockSize, numAtoms-firstIndex);
blockAtoms.resize(atomsInBlock);
for (int j = 0; j < atomsInBlock; j++)
blockAtoms[j] = sortedAtoms[firstIndex+j];
}
float binWidth = max(max(maxx-minx, maxy-miny), maxz-minz)/255.0f;
float invBinWidth = 1.0f/binWidth;
bitmask_t coords[3];
int numThreads = threads.getNumThreads();
for (int i = threadIndex; i < numAtoms; i += numThreads) {
const float* pos = &atomLocations[4*i];
coords[0] = (bitmask_t) ((pos[0]-minx)*invBinWidth);
coords[1] = (bitmask_t) ((pos[1]-miny)*invBinWidth);
coords[2] = (bitmask_t) ((pos[2]-minz)*invBinWidth);
int bin = (int) hilbert_c2i(3, 8, coords);
atomBins[i] = pair<int, int>(bin, i);
}
threads.syncThreads();
int firstIndex = BlockSize*i;
fvec4 minPos(&atomLocations[4*sortedAtoms[firstIndex]]);
fvec4 maxPos = minPos;
int atomsInBlock = min(BlockSize, numAtoms-firstIndex);
for (int j = 1; j < atomsInBlock; j++) {
fvec4 pos(&atomLocations[4*sortedAtoms[firstIndex+j]]);
minPos = min(minPos, pos);
maxPos = max(maxPos, pos);
}
voxels->getNeighbors(blockNeighbors[i], i, (maxPos+minPos)*0.5f, (maxPos-minPos)*0.5f, sortedAtoms, blockExclusions[i], maxDistance, blockAtoms, atomLocations);
// Record the exclusions for this block.
for (int j = 0; j < atomsInBlock; j++) {
const set<int>& atomExclusions = (*exclusions)[sortedAtoms[firstIndex+j]];
char mask = 1<<j;
for (int k = 0; k < (int) blockNeighbors[i].size(); k++) {
int atomIndex = blockNeighbors[i][k];
if (atomExclusions.find(atomIndex) != atomExclusions.end())
blockExclusions[i][k] |= mask;
}
}
// Compute this thread's subset of neighbors.
int numBlocks = blockNeighbors.size();
vector<int> blockAtoms;
for (int i = threadIndex; i < numBlocks; i += numThreads) {
// Find the atoms in this block and compute their bounding box.
int firstIndex = BlockSize*i;
int atomsInBlock = min(BlockSize, numAtoms-firstIndex);
blockAtoms.resize(atomsInBlock);
for (int j = 0; j < atomsInBlock; j++)
blockAtoms[j] = sortedAtoms[firstIndex+j];
fvec4 minPos(&atomLocations[4*sortedAtoms[firstIndex]]);
fvec4 maxPos = minPos;
for (int j = 1; j < atomsInBlock; j++) {
fvec4 pos(&atomLocations[4*sortedAtoms[firstIndex+j]]);
minPos = min(minPos, pos);
maxPos = max(maxPos, pos);
}
}
}
voxels->getNeighbors(blockNeighbors[i], i, (maxPos+minPos)*0.5f, (maxPos-minPos)*0.5f, sortedAtoms, blockExclusions[i], maxDistance, blockAtoms, atomLocations);
void CpuNeighborList::threadWait() {
pthread_mutex_lock(&lock);
waitCount++;
pthread_cond_signal(&endCondition);
pthread_cond_wait(&startCondition, &lock);
pthread_mutex_unlock(&lock);
}
// Record the exclusions for this block.
void CpuNeighborList::advanceThreads() {
waitCount = 0;
pthread_cond_broadcast(&startCondition);
while (waitCount < numThreads) {
pthread_cond_wait(&endCondition, &lock);
for (int j = 0; j < atomsInBlock; j++) {
const set<int>& atomExclusions = (*exclusions)[sortedAtoms[firstIndex+j]];
char mask = 1<<j;
for (int k = 0; k < (int) blockNeighbors[i].size(); k++) {
int atomIndex = blockNeighbors[i][k];
if (atomExclusions.find(atomIndex) != atomExclusions.end())
blockExclusions[i][k] |= mask;
}
}
}
}
......
platforms/cpu/src/CpuNonbondedForce.cpp
View file @ eda69200
......@@ -30,7 +30,6 @@
#include "CpuNonbondedForce.h"
#include "ReferenceForce.h"
#include "ReferencePME.h"
#include "openmm/internal/hardware.h"
#include "openmm/internal/SplineFitter.h"
#include "openmm/internal/vectorize.h"
......@@ -44,23 +43,16 @@ using namespace OpenMM;
const float CpuNonbondedForce::TWO_OVER_SQRT_PI = (float) (2/sqrt(PI_M));
const int CpuNonbondedForce::NUM_TABLE_POINTS = 1025;
class CpuNonbondedForce::ThreadData {
class CpuNonbondedForce::ComputeDirectTask : public ThreadPool::Task {
public:
ThreadData(int index, CpuNonbondedForce& owner) : index(index), owner(owner) {
ComputeDirectTask(CpuNonbondedForce& owner) : owner(owner) {
}
void execute(ThreadPool& threads, int threadIndex) {
owner.threadComputeDirect(threads, threadIndex);
}
int index;
CpuNonbondedForce& owner;
vector<float> threadForce;
double threadEnergy;
};
static void* threadBody(void* args) {
CpuNonbondedForce::ThreadData& data = *reinterpret_cast<CpuNonbondedForce::ThreadData*>(args);
data.owner.runThread(data.index, data.threadForce, data.threadEnergy);
delete &data;
return 0;
}
/**---------------------------------------------------------------------------------------
CpuNonbondedForce constructor
......@@ -68,40 +60,6 @@ static void* threadBody(void* args) {
--------------------------------------------------------------------------------------- */
CpuNonbondedForce::CpuNonbondedForce() : cutoff(false), useSwitch(false), periodic(false), ewald(false), pme(false) {
isDeleted = false;
numThreads = getNumProcessors();
pthread_cond_init(&startCondition, NULL);
pthread_cond_init(&endCondition, NULL);
pthread_mutex_init(&lock, NULL);
thread.resize(numThreads);
pthread_mutex_lock(&lock);
waitCount = 0;
for (int i = 0; i < numThreads; i++) {
ThreadData* data = new ThreadData(i, *this);
threadData.push_back(data);
pthread_create(&thread[i], NULL, threadBody, data);
}
while (waitCount < numThreads)
pthread_cond_wait(&endCondition, &lock);
pthread_mutex_unlock(&lock);
}
/**---------------------------------------------------------------------------------------
CpuNonbondedForce destructor
--------------------------------------------------------------------------------------- */
CpuNonbondedForce::~CpuNonbondedForce(){
isDeleted = true;
pthread_mutex_lock(&lock);
pthread_cond_broadcast(&startCondition);
pthread_mutex_unlock(&lock);
for (int i = 0; i < (int) thread.size(); i++)
pthread_join(thread[i], NULL);
pthread_mutex_destroy(&lock);
pthread_cond_destroy(&startCondition);
pthread_cond_destroy(&endCondition);
}
/**---------------------------------------------------------------------------------------
......@@ -334,7 +292,7 @@ void CpuNonbondedForce::calculateReciprocalIxn(int numberOfAtoms, float* posq, v
void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const vector<pair<float, float> >& atomParameters,
const vector<set<int> >& exclusions, float* forces, float* totalEnergy) {
const vector<set<int> >& exclusions, float* forces, float* totalEnergy, ThreadPool& threads) {
// Record the parameters for the threads.
this->numberOfAtoms = numberOfAtoms;
......@@ -342,25 +300,25 @@ void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const
this->atomParameters = &atomParameters[0];
this->exclusions = &exclusions[0];
includeEnergy = (totalEnergy != NULL);
threadEnergy.resize(threads.getNumThreads());
threadForce.resize(threads.getNumThreads());
// Signal the threads to start running and wait for them to finish.
pthread_mutex_lock(&lock);
waitCount = 0;
pthread_cond_broadcast(&startCondition);
while (waitCount < numThreads)
pthread_cond_wait(&endCondition, &lock);
pthread_mutex_unlock(&lock);
ComputeDirectTask task(*this);
threads.execute(task);
threads.waitForThreads();
// Combine the results from all the threads.
double directEnergy = 0;
int numThreads = threads.getNumThreads();
for (int i = 0; i < numThreads; i++)
directEnergy += threadData[i]->threadEnergy;
directEnergy += threadEnergy[i];
for (int i = 0; i < numberOfAtoms; i++) {
fvec4 f(forces+4*i);
for (int j = 0; j < numThreads; j++)
f += fvec4(&threadData[j]->threadForce[4*i]);
f += fvec4(&threadForce[j][4*i]);
f.store(forces+4*i);
}
......@@ -368,76 +326,65 @@ void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const
*totalEnergy += (float) directEnergy;
}
void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex) {
// Compute this thread's subset of interactions.
int numThreads = threads.getNumThreads();
threadEnergy[threadIndex] = 0;
double* energyPtr = (includeEnergy ? &threadEnergy[threadIndex] : NULL);
threadForce[threadIndex].resize(4*numberOfAtoms, 0.0f);
float* forces = &threadForce[threadIndex][0];
for (int i = 0; i < 4*numberOfAtoms; i++)
forces[i] = 0.0f;
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
if (ewald || pme) {
// Compute the interactions from the neighbor list.
for (int i = threadIndex; i < neighborList->getNumBlocks(); i += numThreads)
calculateBlockEwaldIxn(i, forces, energyPtr, boxSize, invBoxSize);
// Now subtract off the exclusions, since they were implicitly included in the reciprocal space sum.
void CpuNonbondedForce::runThread(int index, vector<float>& threadForce, double& threadEnergy) {
while (true) {
// Wait for the signal to start running.
pthread_mutex_lock(&lock);
waitCount++;
pthread_cond_signal(&endCondition);
pthread_cond_wait(&startCondition, &lock);
pthread_mutex_unlock(&lock);
if (isDeleted)
break;
// Compute this thread's subset of interactions.
threadEnergy = 0;
double* energyPtr = (includeEnergy ? &threadEnergy : NULL);
threadForce.resize(4*numberOfAtoms, 0.0f);
for (int i = 0; i < 4*numberOfAtoms; i++)
threadForce[i] = 0.0f;
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
if (ewald || pme) {
// Compute the interactions from the neighbor list.
for (int i = index; i < neighborList->getNumBlocks(); i += numThreads)
calculateBlockEwaldIxn(i, &threadForce[0], energyPtr, boxSize, invBoxSize);
// Now subtract off the exclusions, since they were implicitly included in the reciprocal space sum.
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
for (int i = index; i < numberOfAtoms; i += numThreads)
for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter) {
if (*iter > i) {
int j = *iter;
fvec4 deltaR;
fvec4 posI(posq+4*i);
fvec4 posJ(posq+4*j);
float r2;
getDeltaR(posJ, posI, deltaR, r2, false, boxSize, invBoxSize);
float r = sqrtf(r2);
float inverseR = 1/r;
float chargeProd = ONE_4PI_EPS0*posq[4*i+3]*posq[4*j+3];
float alphaR = alphaEwald*r;
float erfcAlphaR = erfcApprox(alphaR)[0];
float dEdR = (float) (chargeProd * inverseR * inverseR * inverseR);
dEdR = (float) (dEdR * (1.0f-erfcAlphaR-TWO_OVER_SQRT_PI*alphaR*exp(-alphaR*alphaR)));
fvec4 result = deltaR*dEdR;
(fvec4(&threadForce[4*i])-result).store(&threadForce[4*i]);
(fvec4(&threadForce[4*j])+result).store(&threadForce[4*j]);
if (includeEnergy)
threadEnergy -= chargeProd*inverseR*(1.0f-erfcAlphaR);
}
for (int i = threadIndex; i < numberOfAtoms; i += numThreads)
for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter) {
if (*iter > i) {
int j = *iter;
fvec4 deltaR;
fvec4 posI(posq+4*i);
fvec4 posJ(posq+4*j);
float r2;
getDeltaR(posJ, posI, deltaR, r2, false, boxSize, invBoxSize);
float r = sqrtf(r2);
float inverseR = 1/r;
float chargeProd = ONE_4PI_EPS0*posq[4*i+3]*posq[4*j+3];
float alphaR = alphaEwald*r;
float erfcAlphaR = erfcApprox(alphaR)[0];
float dEdR = (float) (chargeProd * inverseR * inverseR * inverseR);
dEdR = (float) (dEdR * (1.0f-erfcAlphaR-TWO_OVER_SQRT_PI*alphaR*exp(-alphaR*alphaR)));
fvec4 result = deltaR*dEdR;
(fvec4(forces+4*i)-result).store(forces+4*i);
(fvec4(forces+4*j)+result).store(forces+4*j);
if (includeEnergy)
threadEnergy[threadIndex] -= chargeProd*inverseR*(1.0f-erfcAlphaR);
}
}
else if (cutoff) {
// Compute the interactions from the neighbor list.
}
}
else if (cutoff) {
// Compute the interactions from the neighbor list.
for (int i = index; i < neighborList->getNumBlocks(); i += numThreads)
calculateBlockIxn(i, &threadForce[0], energyPtr, boxSize, invBoxSize);
}
else {
// Loop over all atom pairs
for (int i = threadIndex; i < neighborList->getNumBlocks(); i += numThreads)
calculateBlockIxn(i, forces, energyPtr, boxSize, invBoxSize);
}
else {
// Loop over all atom pairs
for (int i = index; i < numberOfAtoms; i += numThreads){
for (int j = i+1; j < numberOfAtoms; j++)
if (exclusions[j].find(i) == exclusions[j].end())
calculateOneIxn(i, j, &threadForce[0], energyPtr, boxSize, invBoxSize);
}
for (int i = threadIndex; i < numberOfAtoms; i += numThreads){
for (int j = i+1; j < numberOfAtoms; j++)
if (exclusions[j].find(i) == exclusions[j].end())
calculateOneIxn(i, j, forces, energyPtr, boxSize, invBoxSize);
}
}
}
......@@ -507,6 +454,9 @@ void CpuNonbondedForce::calculateBlockIxn(int blockIndex, float* forces, double*
blockAtomPosq[i] = fvec4(posq+4*blockAtom[i]);
blockAtomForce[i] = fvec4(0.0f);
}
fvec4 blockAtomX = fvec4(blockAtomPosq[0][0], blockAtomPosq[1][0], blockAtomPosq[2][0], blockAtomPosq[3][0]);
fvec4 blockAtomY = fvec4(blockAtomPosq[0][1], blockAtomPosq[1][1], blockAtomPosq[2][1], blockAtomPosq[3][1]);
fvec4 blockAtomZ = fvec4(blockAtomPosq[0][2], blockAtomPosq[1][2], blockAtomPosq[2][2], blockAtomPosq[3][2]);
fvec4 blockAtomCharge = fvec4(ONE_4PI_EPS0)*fvec4(blockAtomPosq[0][3], blockAtomPosq[1][3], blockAtomPosq[2][3], blockAtomPosq[3][3]);
fvec4 blockAtomSigma(atomParameters[blockAtom[0]].first, atomParameters[blockAtom[1]].first, atomParameters[blockAtom[2]].first, atomParameters[blockAtom[3]].first);
fvec4 blockAtomEpsilon(atomParameters[blockAtom[0]].second, atomParameters[blockAtom[1]].second, atomParameters[blockAtom[2]].second, atomParameters[blockAtom[3]].second);
......@@ -515,9 +465,7 @@ void CpuNonbondedForce::calculateBlockIxn(int blockIndex, float* forces, double*
const vector<int>& neighbors = neighborList->getBlockNeighbors(blockIndex);
const vector<char>& exclusions = neighborList->getBlockExclusions(blockIndex);
float blockAtomR2[4];
bool include[4];
fvec4 blockAtomDelta[4];
for (int i = 0; i < (int) neighbors.size(); i++) {
// Load the next neighbor.
......@@ -527,9 +475,10 @@ void CpuNonbondedForce::calculateBlockIxn(int blockIndex, float* forces, double*
// Compute the distances to the block atoms.
bool any = false;
fvec4 dx, dy, dz, r2;
getDeltaR(atomPosq, blockAtomX, blockAtomY, blockAtomZ, dx, dy, dz, r2, periodic, boxSize, invBoxSize);
for (int j = 0; j < 4; j++) {
getDeltaR(atomPosq, blockAtomPosq[j], blockAtomDelta[j], blockAtomR2[j], periodic, boxSize, invBoxSize);
include[j] = (((exclusions[i]>>j)&1) == 0 && (!cutoff || blockAtomR2[j] < cutoffDistance*cutoffDistance));
include[j] = (((exclusions[i]>>j)&1) == 0 && (!cutoff || r2[j] < cutoffDistance*cutoffDistance));
any |= include[j];
}
if (!any)
......@@ -537,7 +486,6 @@ void CpuNonbondedForce::calculateBlockIxn(int blockIndex, float* forces, double*
// Compute the interactions.
fvec4 r2(blockAtomR2);
fvec4 r = sqrt(r2);
fvec4 inverseR = fvec4(1.0f)/r;
fvec4 switchValue(1.0f), switchDeriv(0.0f);
......@@ -578,12 +526,13 @@ void CpuNonbondedForce::calculateBlockIxn(int blockIndex, float* forces, double*
// Accumulate forces.
fvec4 result[4] = {dx*dEdR, dy*dEdR, dz*dEdR, 0.0f};
transpose(result[0], result[1], result[2], result[3]);
fvec4 atomForce(forces+4*atom);
for (int j = 0; j < 4; j++) {
if (include[j]) {
fvec4 result = blockAtomDelta[j]*dEdR[j];
blockAtomForce[j] += result;
atomForce -= result;
blockAtomForce[j] += result[j];
atomForce -= result[j];
}
}
atomForce.store(forces+4*atom);
......@@ -606,6 +555,9 @@ void CpuNonbondedForce::calculateBlockEwaldIxn(int blockIndex, float* forces, do
blockAtomPosq[i] = fvec4(posq+4*blockAtom[i]);
blockAtomForce[i] = fvec4(0.0f);
}
fvec4 blockAtomX = fvec4(blockAtomPosq[0][0], blockAtomPosq[1][0], blockAtomPosq[2][0], blockAtomPosq[3][0]);
fvec4 blockAtomY = fvec4(blockAtomPosq[0][1], blockAtomPosq[1][1], blockAtomPosq[2][1], blockAtomPosq[3][1]);
fvec4 blockAtomZ = fvec4(blockAtomPosq[0][2], blockAtomPosq[1][2], blockAtomPosq[2][2], blockAtomPosq[3][2]);
fvec4 blockAtomCharge = fvec4(ONE_4PI_EPS0)*fvec4(blockAtomPosq[0][3], blockAtomPosq[1][3], blockAtomPosq[2][3], blockAtomPosq[3][3]);
fvec4 blockAtomSigma(atomParameters[blockAtom[0]].first, atomParameters[blockAtom[1]].first, atomParameters[blockAtom[2]].first, atomParameters[blockAtom[3]].first);
fvec4 blockAtomEpsilon(atomParameters[blockAtom[0]].second, atomParameters[blockAtom[1]].second, atomParameters[blockAtom[2]].second, atomParameters[blockAtom[3]].second);
......@@ -614,9 +566,7 @@ void CpuNonbondedForce::calculateBlockEwaldIxn(int blockIndex, float* forces, do
const vector<int>& neighbors = neighborList->getBlockNeighbors(blockIndex);
const vector<char>& exclusions = neighborList->getBlockExclusions(blockIndex);
float blockAtomR2[4];
bool include[4];
fvec4 blockAtomDelta[4];
for (int i = 0; i < (int) neighbors.size(); i++) {
// Load the next neighbor.
......@@ -626,9 +576,10 @@ void CpuNonbondedForce::calculateBlockEwaldIxn(int blockIndex, float* forces, do
// Compute the distances to the block atoms.
bool any = false;
fvec4 dx, dy, dz, r2;
getDeltaR(atomPosq, blockAtomX, blockAtomY, blockAtomZ, dx, dy, dz, r2, periodic, boxSize, invBoxSize);
for (int j = 0; j < 4; j++) {
getDeltaR(atomPosq, blockAtomPosq[j], blockAtomDelta[j], blockAtomR2[j], periodic, boxSize, invBoxSize);
include[j] = (((exclusions[i]>>j)&1) == 0 && blockAtomR2[j] < cutoffDistance*cutoffDistance);
include[j] = (((exclusions[i]>>j)&1) == 0 && r2[j] < cutoffDistance*cutoffDistance);
any |= include[j];
}
if (!any)
......@@ -636,7 +587,6 @@ void CpuNonbondedForce::calculateBlockEwaldIxn(int blockIndex, float* forces, do
// Compute the interactions.
fvec4 r2(blockAtomR2);
fvec4 r = sqrt(r2);
fvec4 inverseR = fvec4(1.0f)/r;
fvec4 switchValue(1.0f), switchDeriv(0.0f);
......@@ -671,12 +621,13 @@ void CpuNonbondedForce::calculateBlockEwaldIxn(int blockIndex, float* forces, do
// Accumulate forces.
fvec4 result[4] = {dx*dEdR, dy*dEdR, dz*dEdR, 0.0f};
transpose(result[0], result[1], result[2], result[3]);
fvec4 atomForce(forces+4*atom);
for (int j = 0; j < 4; j++) {
if (include[j]) {
fvec4 result = blockAtomDelta[j]*dEdR[j];
blockAtomForce[j] += result;
atomForce -= result;
blockAtomForce[j] += result[j];
atomForce -= result[j];
}
}
atomForce.store(forces+4*atom);
......@@ -697,6 +648,18 @@ void CpuNonbondedForce::getDeltaR(const fvec4& posI, const fvec4& posJ, fvec4& d
r2 = dot3(deltaR, deltaR);
}
void CpuNonbondedForce::getDeltaR(const fvec4& posI, const fvec4& x, const fvec4& y, const fvec4& z, fvec4& dx, fvec4& dy, fvec4& dz, fvec4& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const {
dx = x-posI[0];
dy = y-posI[1];
dz = z-posI[2];
if (periodic) {
dx -= round(dx*invBoxSize[0])*boxSize[0];
dy -= round(dy*invBoxSize[1])*boxSize[1];
dz -= round(dz*invBoxSize[2])*boxSize[2];
}
r2 = dx*dx + dy*dy + dz*dz;
}
fvec4 CpuNonbondedForce::erfcApprox(fvec4 x) {
// This approximation for erfc is from Abramowitz and Stegun (1964) p. 299. They cite the following as
// the original source: C. Hastings, Jr., Approximations for Digital Computers (1955). It has a maximum
......@@ -720,7 +683,7 @@ fvec4 CpuNonbondedForce::ewaldScaleFunction(fvec4 x) {
coeff[0] = 1.0f-coeff[1];
coeff[2] = coeff[0]*coeff[0]*coeff[0]-coeff[0];
coeff[3] = coeff[1]*coeff[1]*coeff[1]-coeff[1];
_MM_TRANSPOSE4_PS(coeff[0], coeff[1], coeff[2], coeff[3]);
transpose(coeff[0], coeff[1], coeff[2], coeff[3]);
for (int i = 0; i < 4; i++) {
if (index[i] < NUM_TABLE_POINTS)
y[i] = dot4(coeff[i], fvec4(&ewaldScaleTable[4*index[i]]));
......
platforms/cpu/tests/TestCpuNeighborList.cpp
View file @ eda69200
......@@ -34,6 +34,7 @@
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/ThreadPool.h"
#include "CpuNeighborList.h"
#include "CpuPlatform.h"
#include "sfmt/SFMT.h"
......@@ -63,8 +64,9 @@ void testNeighborList(bool periodic) {
exclusions[i-j].insert(i);
}
}
ThreadPool threads;
CpuNeighborList neighborList;
neighborList.computeNeighborList(numParticles, positions, exclusions, boxSize, periodic, cutoff);
neighborList.computeNeighborList(numParticles, positions, exclusions, boxSize, periodic, cutoff, threads);
// Convert the neighbor list to a set for faster lookup.
......
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